Syntheses and structures of two novel fluorescent metal–organic frameworks generated from a tridentate donor–acceptor motif ligand

Zhao, Y.-J.; Ma, J.-P.; Fan, J.; Geng, Y.; Dong, Y.-B.

doi:10.1107/S2053229620006488

Syntheses and structures of two novel fluorescent metal–organic frameworks generated from a tridentate donor–acceptor motif ligand

Y.-J. Zhao, J.-P. Ma, J. Fan, Y. Geng and Y.-B. Dong

The tridentate organic ligand 4,4′,4′′-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoic acid (H₃L) has been synthesized (as the methanol 1.25-solvate, C₄₈H₃₉NO₆·1.25CH₃OH). As a donor–acceptor motif molecule, H₃L possess strong intramolecular charge transfer (ICT) fluorescence. Through hydrogen bonds, H₃L molecules construct a two-dimensional (2D) network, which pack together into three-dimensional (3D) networks with an ABC stacking pattern in the crystalline state. Based on H₃L and M(NO₃)₂ salts (M = Cd and Zn) under solvothermal conditions, two metal–organic frameworks (MOFs), namely, catena-poly[[triaquacadmium(II)]-μ-10-(4-carboxyphenyl)-4,4′-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6-diyl)dibenzoato], [Cd(C₄₈H₃₇NO₆)(H₂O)₃]_n, I, and poly[[μ₃-4,4′,4′′-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoato](μ₃-hydroxido)zinc(II)], [Zn₂(C₄₈H₃₆NO₆)(OH)]_n, II, were synthesized. Single-crystal analysis revealed that both MOFs adopt a 3D structure. In I, partly deprotonated HL²⁻ behaves as a bidentate ligand to link a Cd^II ion to form a one-dimensional chain. In the solid state of I, the existence of weak interactions, such as O—H

O hydrogen bonds and π–π interactions, plays an essential role in aligning 2D nets and 3D networks with AB packing patterns for I. The deprotonated ligand L³⁻ in II is utilized as a tridentate building block to bind Zn^II ions to construct 3D networks, where unusual Zn₄O₁₄ clusters act as connection nodes. As a donor–acceptor molecule, H₃L exhibits fluorescence with a photoluminescence quantum yield (PLQY) of 70% in the solid state. In comparison, the PL of both MOFs is red-shifted with even higher PLQYs of 79 and 85% for I and II, respectively.

Keywords: trigonal organic ligand; hydrogen bonding; photoluminescence; MOF; crystal structure; coordination polymer.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229620006488/ov3137sup1.cif Contains datablocks H3L, I, II, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229620006488/ov3137H3Lsup2.hkl Contains datablock H3L
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229620006488/ov3137Cu1sup3.hkl Contains datablock exp_3016_sqd
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229620006488/ov3137Cu2sup4.hkl Contains datablock exp_3025_sqd

CCDC references: 2003953; 2003952; 2003951

Computing details top

For all structures, data collection: CrysAlis PRO (Rigaku OD, 2019); cell refinement: CrysAlis PRO (Rigaku OD, 2019); data reduction: CrysAlis PRO (Rigaku OD, 2019). Program(s) used to solve structure: SHELXS2013 (Lübben et al., 2019) for H3L; olex2.solve (Dolomanov et al., 2009) for (I), (II). For all structures, program(s) used to refine structure: SHELXL2018 (Lübben et al., 2019); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009) and publCIF (Westrip, 2010).

4,4',4''-(4,4,8,8,12,12-Hexamethyl-8,12-dihydro-4H-benzo[9,1]\ quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoic acid methanol 1.25-solvate (H3L) top

Crystal data top

C₄₈H₃₉NO₆·1.25CH₄O	Z = 1
M_r = 765.85	F(000) = 403
Triclinic, P1	D_x = 1.272 Mg m⁻³
a = 9.7380 (9) Å	Mo Kα radiation, λ = 0.71073 Å
b = 9.9295 (11) Å	Cell parameters from 2337 reflections
c = 10.803 (1) Å	θ = 4.0–27.9°
α = 75.924 (9)°	µ = 0.09 mm⁻¹
β = 79.438 (8)°	T = 293 K
γ = 86.770 (8)°	Block, colourless
V = 995.97 (17) Å³	0.26 × 0.17 × 0.13 mm

Data collection top

Rigaku OD SuperNova Dual source diffractometer with an Eos detector	4775 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Mo) X-ray Source	4115 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.023
Detector resolution: 16.0793 pixels mm^-1	θ_max = 25.7°, θ_min = 3.0°
ω scans	h = −11→7
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2019)	k = −11→12
T_min = 0.813, T_max = 1.000	l = −13→13
6941 measured reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.045	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.117	w = 1/[σ²(F_o²) + (0.0636P)² + 0.0126P] where P = (F_o² + 2F_c²)/3
S = 1.05	(Δ/σ)_max < 0.001
4775 reflections	Δρ_max = 0.14 e Å⁻³
544 parameters	Δρ_min = −0.22 e Å⁻³
3 restraints	Absolute structure: (Flack, 1983); indeterminate on the basis of the diffraction data
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.3 (11)

Special details top

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. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	0.4755 (4)	1.2647 (4)	0.2011 (3)	0.0499 (9)
C2	0.5688 (3)	1.1870 (3)	0.2889 (3)	0.0413 (7)
C3	0.6690 (4)	1.2589 (4)	0.3209 (3)	0.0541 (9)
H3	0.6817	1.3530	0.2825	0.065*
C4	0.7502 (4)	1.1916 (4)	0.4096 (3)	0.0536 (9)
H4	0.8178	1.2411	0.4300	0.064*
C5	0.7335 (3)	1.0521 (3)	0.4692 (3)	0.0388 (7)
C6	0.6359 (3)	0.9802 (3)	0.4330 (3)	0.0408 (7)
H6	0.6253	0.8854	0.4690	0.049*
C7	0.5540 (3)	1.0469 (3)	0.3441 (3)	0.0407 (7)
H7	0.4885	0.9969	0.3215	0.049*
C8	0.8141 (3)	0.9840 (3)	0.5718 (3)	0.0380 (7)
C9	0.9518 (3)	1.0177 (3)	0.5660 (3)	0.0386 (7)
H9	0.9976	1.0776	0.4916	0.046*
C10	1.0232 (3)	0.9649 (3)	0.6672 (3)	0.0363 (7)
C11	1.1801 (3)	0.9763 (4)	0.6488 (3)	0.0414 (8)
C12	1.2454 (4)	0.8487 (5)	0.6047 (4)	0.0648 (11)
H12A	1.2113	0.7663	0.6677	0.097*
H12B	1.3452	0.8517	0.5958	0.097*
H12C	1.2210	0.8480	0.5227	0.097*
C13	1.2331 (4)	1.1091 (5)	0.5452 (3)	0.0646 (11)
H13A	1.3331	1.1118	0.5331	0.097*
H13B	1.1938	1.1896	0.5736	0.097*
H13C	1.2051	1.1080	0.4647	0.097*
C14	1.2219 (3)	0.9756 (3)	0.7772 (3)	0.0355 (7)
C15	1.1383 (3)	0.9132 (3)	0.8955 (3)	0.0321 (7)
C16	0.9515 (3)	0.8821 (3)	0.7820 (2)	0.0336 (7)
C17	0.8205 (3)	0.8304 (3)	0.7833 (3)	0.0338 (7)
C18	0.7531 (3)	0.8841 (3)	0.6792 (3)	0.0372 (7)
H18	0.6644	0.8525	0.6812	0.045*
C19	0.7663 (3)	0.7047 (3)	0.8892 (3)	0.0368 (7)
C20	0.6096 (4)	0.6841 (4)	0.8992 (3)	0.0495 (9)
H20A	0.5584	0.7596	0.9279	0.074*
H20B	0.5818	0.5982	0.9602	0.074*
H20C	0.5904	0.6815	0.8157	0.074*
C21	0.8461 (4)	0.5771 (4)	0.8573 (3)	0.0551 (9)
H21A	0.8148	0.4961	0.9238	0.083*
H21B	0.9443	0.5888	0.8526	0.083*
H21C	0.8294	0.5661	0.7754	0.083*
C22	0.8017 (3)	0.7233 (3)	1.0154 (3)	0.0343 (7)
C23	0.9262 (3)	0.7883 (3)	1.0154 (2)	0.0315 (6)
C24	0.9620 (3)	0.7937 (3)	1.1340 (3)	0.0348 (7)
C25	0.8704 (3)	0.7387 (3)	1.2471 (3)	0.0390 (7)
H25	0.8941	0.7429	1.3256	0.047*
C26	0.7456 (3)	0.6779 (3)	1.2492 (3)	0.0367 (7)
C27	0.7156 (3)	0.6694 (3)	1.1306 (3)	0.0395 (7)
H27	0.6342	0.6257	1.1292	0.047*
C28	0.6466 (3)	0.6232 (3)	1.3710 (3)	0.0390 (7)
C29	0.5058 (4)	0.6106 (4)	1.3687 (3)	0.0572 (10)
H29	0.4740	0.6376	1.2901	0.069*
C30	0.4125 (4)	0.5590 (4)	1.4798 (3)	0.0581 (10)
H30	0.3189	0.5511	1.4754	0.070*
C31	0.4560 (3)	0.5191 (4)	1.5969 (3)	0.0437 (8)
C32	0.5945 (3)	0.5319 (4)	1.6019 (3)	0.0444 (8)
H32	0.6249	0.5063	1.6812	0.053*
C33	0.6890 (4)	0.5826 (4)	1.4901 (3)	0.0453 (8)
H33	0.7826	0.5894	1.4950	0.054*
C34	0.3529 (4)	0.4634 (4)	1.7152 (3)	0.0509 (9)
C35	1.0947 (3)	0.8583 (3)	1.1442 (3)	0.0366 (7)
C36	1.0585 (4)	0.9761 (4)	1.2149 (3)	0.0503 (8)
H36A	1.0086	0.9390	1.3007	0.075*
H36B	1.0014	1.0446	1.1680	0.075*
H36C	1.1430	1.0182	1.2199	0.075*
C37	1.1823 (4)	0.7472 (4)	1.2242 (3)	0.0624 (11)
H37A	1.2155	0.6784	1.1765	0.094*
H37B	1.1253	0.7036	1.3050	0.094*
H37C	1.2604	0.7905	1.2409	0.094*
C38	1.1812 (3)	0.9150 (3)	1.0116 (3)	0.0338 (7)
C39	1.3094 (3)	0.9726 (3)	1.0062 (3)	0.0364 (7)
H39	1.3373	0.9739	1.0837	0.044*
C40	1.3981 (3)	1.0284 (3)	0.8909 (3)	0.0370 (7)
C41	1.3489 (3)	1.0278 (3)	0.7786 (3)	0.0411 (8)
H41	1.4053	1.0651	0.6995	0.049*
C42	1.5372 (3)	1.0831 (3)	0.8865 (3)	0.0366 (7)
C43	1.6059 (4)	1.1712 (4)	0.7754 (3)	0.0478 (8)
H43	1.5619	1.1986	0.7036	0.057*
C44	1.7367 (3)	1.2191 (4)	0.7682 (3)	0.0462 (8)
H44	1.7811	1.2759	0.6911	0.055*
C45	1.8035 (3)	1.1841 (3)	0.8738 (3)	0.0420 (8)
C46	1.7357 (3)	1.0963 (4)	0.9863 (3)	0.0442 (8)
H46	1.7788	1.0711	1.0588	0.053*
C47	1.6059 (3)	1.0466 (4)	0.9917 (3)	0.0439 (8)
H47	1.5629	0.9870	1.0676	0.053*
C48	1.9412 (3)	1.2381 (3)	0.8693 (4)	0.0469 (8)
C49	0.1344 (8)	0.4369 (8)	0.0856 (7)	0.143 (3)
H49A	0.0876	0.4998	0.0237	0.214*
H49B	0.1993	0.4873	0.1137	0.214*
H49C	0.0668	0.3933	0.1589	0.214*
C50	0.038 (3)	0.438 (2)	0.451 (2)	0.126 (10)	0.25
H50A	−0.0425	0.3808	0.4851	0.189*	0.25
H50B	0.1211	0.3833	0.4640	0.189*	0.25
H50C	0.0413	0.4769	0.3601	0.189*	0.25
N1	1.0118 (2)	0.8487 (2)	0.8956 (2)	0.0332 (6)
O1	0.4870 (3)	1.3850 (3)	0.1478 (3)	0.0857 (10)
O2	0.3760 (3)	1.1872 (2)	0.1875 (2)	0.0534 (6)
H2	0.3309	1.2328	0.1342	0.080*
O3	2.0013 (3)	1.3048 (3)	0.7529 (2)	0.0677 (8)
H3A	2.0754	1.3371	0.7574	0.102*
O4	1.9966 (3)	1.2235 (3)	0.9632 (3)	0.0689 (8)
O5	0.4011 (3)	0.4425 (4)	1.8224 (2)	0.0740 (8)
H5	0.3385	0.4139	1.8838	0.111*
O6	0.2339 (3)	0.4413 (4)	1.7115 (3)	0.0854 (10)
O7	0.2063 (2)	0.3354 (3)	0.0283 (2)	0.0511 (6)
H7A	0.1527	0.2991	−0.0038	0.077*
O8	0.0309 (15)	0.5466 (19)	0.5157 (14)	0.117 (6)	0.25
H8	0.1063	0.5531	0.5371	0.176*	0.25

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.051 (2)	0.050 (2)	0.0468 (18)	−0.0104 (17)	−0.0210 (16)	0.0036 (16)
C2	0.0407 (18)	0.0453 (19)	0.0372 (15)	−0.0061 (14)	−0.0114 (13)	−0.0039 (13)
C3	0.062 (2)	0.044 (2)	0.056 (2)	−0.0152 (17)	−0.0267 (18)	0.0043 (15)
C4	0.057 (2)	0.052 (2)	0.056 (2)	−0.0155 (17)	−0.0287 (18)	−0.0032 (16)
C5	0.0359 (18)	0.0462 (19)	0.0342 (15)	−0.0049 (14)	−0.0095 (13)	−0.0059 (13)
C6	0.0424 (19)	0.0411 (18)	0.0400 (15)	−0.0033 (14)	−0.0119 (14)	−0.0074 (13)
C7	0.0380 (18)	0.0478 (19)	0.0379 (15)	−0.0084 (14)	−0.0105 (13)	−0.0087 (13)
C8	0.0356 (18)	0.0475 (19)	0.0324 (15)	−0.0031 (14)	−0.0110 (13)	−0.0077 (13)
C9	0.0372 (18)	0.0498 (19)	0.0283 (14)	−0.0069 (14)	−0.0064 (12)	−0.0060 (13)
C10	0.0307 (16)	0.0482 (18)	0.0318 (15)	−0.0024 (13)	−0.0046 (12)	−0.0131 (13)
C11	0.0326 (17)	0.061 (2)	0.0319 (15)	−0.0051 (15)	−0.0058 (12)	−0.0123 (14)
C12	0.048 (2)	0.091 (3)	0.067 (2)	0.011 (2)	−0.0116 (17)	−0.044 (2)
C13	0.049 (2)	0.101 (3)	0.0387 (19)	−0.021 (2)	−0.0075 (16)	−0.0028 (19)
C14	0.0281 (16)	0.0461 (19)	0.0346 (15)	−0.0041 (13)	−0.0033 (12)	−0.0149 (13)
C15	0.0243 (15)	0.0394 (17)	0.0350 (15)	−0.0026 (12)	−0.0082 (12)	−0.0108 (12)
C16	0.0289 (16)	0.0429 (18)	0.0313 (15)	−0.0006 (13)	−0.0086 (12)	−0.0110 (13)
C17	0.0335 (17)	0.0376 (17)	0.0338 (15)	−0.0033 (13)	−0.0092 (12)	−0.0119 (12)
C18	0.0309 (16)	0.0445 (18)	0.0382 (16)	−0.0064 (13)	−0.0094 (13)	−0.0101 (13)
C19	0.0378 (17)	0.0374 (17)	0.0366 (15)	−0.0069 (13)	−0.0113 (13)	−0.0063 (12)
C20	0.047 (2)	0.057 (2)	0.0445 (17)	−0.0205 (16)	−0.0172 (15)	−0.0009 (15)
C21	0.070 (3)	0.044 (2)	0.058 (2)	0.0007 (17)	−0.0217 (18)	−0.0168 (16)
C22	0.0350 (17)	0.0350 (16)	0.0335 (15)	−0.0065 (13)	−0.0111 (12)	−0.0039 (12)
C23	0.0309 (16)	0.0336 (16)	0.0307 (14)	−0.0029 (12)	−0.0092 (12)	−0.0060 (12)
C24	0.0311 (16)	0.0391 (17)	0.0351 (16)	−0.0069 (13)	−0.0088 (12)	−0.0071 (13)
C25	0.0386 (18)	0.0493 (19)	0.0294 (14)	−0.0102 (14)	−0.0096 (13)	−0.0052 (13)
C26	0.0318 (17)	0.0417 (18)	0.0360 (15)	−0.0094 (13)	−0.0074 (13)	−0.0050 (13)
C27	0.0373 (18)	0.0412 (18)	0.0406 (16)	−0.0119 (14)	−0.0134 (13)	−0.0034 (13)
C28	0.0334 (17)	0.0403 (17)	0.0418 (16)	−0.0081 (13)	−0.0091 (13)	−0.0034 (13)
C29	0.042 (2)	0.081 (3)	0.0456 (19)	−0.0109 (18)	−0.0159 (16)	−0.0006 (17)
C30	0.034 (2)	0.084 (3)	0.053 (2)	−0.0173 (18)	−0.0097 (16)	−0.0074 (19)
C31	0.0357 (18)	0.0483 (19)	0.0445 (17)	−0.0128 (14)	−0.0064 (14)	−0.0035 (14)
C32	0.042 (2)	0.053 (2)	0.0366 (16)	−0.0116 (15)	−0.0112 (14)	−0.0015 (14)
C33	0.0329 (18)	0.060 (2)	0.0433 (17)	−0.0132 (15)	−0.0100 (14)	−0.0075 (15)
C34	0.038 (2)	0.059 (2)	0.051 (2)	−0.0166 (16)	−0.0047 (16)	−0.0025 (16)
C35	0.0328 (17)	0.0462 (19)	0.0332 (15)	−0.0103 (14)	−0.0129 (13)	−0.0066 (13)
C36	0.051 (2)	0.061 (2)	0.0416 (16)	−0.0227 (17)	0.0009 (14)	−0.0190 (15)
C37	0.049 (2)	0.073 (3)	0.060 (2)	−0.0122 (19)	−0.0250 (18)	0.0089 (19)
C38	0.0304 (17)	0.0379 (17)	0.0358 (15)	0.0002 (13)	−0.0081 (12)	−0.0120 (13)
C39	0.0310 (17)	0.0463 (18)	0.0353 (15)	−0.0063 (13)	−0.0094 (13)	−0.0119 (13)
C40	0.0300 (17)	0.0442 (18)	0.0388 (15)	−0.0061 (13)	−0.0058 (12)	−0.0127 (13)
C41	0.0306 (17)	0.057 (2)	0.0351 (16)	−0.0062 (15)	−0.0028 (13)	−0.0118 (14)
C42	0.0260 (16)	0.0447 (18)	0.0407 (16)	−0.0038 (13)	−0.0048 (12)	−0.0132 (13)
C43	0.043 (2)	0.053 (2)	0.0488 (19)	−0.0111 (16)	−0.0125 (15)	−0.0091 (16)
C44	0.0334 (18)	0.055 (2)	0.0475 (18)	−0.0134 (15)	−0.0019 (14)	−0.0074 (15)
C45	0.0313 (18)	0.0401 (18)	0.0585 (19)	−0.0035 (14)	−0.0071 (14)	−0.0192 (15)
C46	0.0310 (17)	0.053 (2)	0.0488 (18)	−0.0035 (14)	−0.0104 (14)	−0.0104 (15)
C47	0.0347 (18)	0.054 (2)	0.0417 (17)	−0.0089 (15)	−0.0040 (14)	−0.0085 (14)
C48	0.0320 (18)	0.045 (2)	0.067 (2)	−0.0043 (14)	−0.0073 (17)	−0.0186 (17)
C49	0.145 (6)	0.164 (6)	0.174 (6)	0.077 (5)	−0.089 (5)	−0.117 (5)
C50	0.20 (3)	0.069 (15)	0.121 (18)	−0.040 (16)	−0.067 (19)	−0.012 (13)
N1	0.0275 (13)	0.0409 (15)	0.0331 (12)	−0.0054 (11)	−0.0100 (10)	−0.0077 (10)
O1	0.097 (2)	0.0561 (18)	0.102 (2)	−0.0247 (15)	−0.0653 (19)	0.0254 (16)
O2	0.0516 (15)	0.0523 (15)	0.0584 (14)	−0.0057 (11)	−0.0309 (12)	−0.0005 (11)
O3	0.0432 (16)	0.088 (2)	0.0717 (17)	−0.0260 (14)	0.0024 (12)	−0.0222 (15)
O4	0.0453 (16)	0.080 (2)	0.0826 (18)	−0.0196 (13)	−0.0269 (14)	−0.0068 (15)
O5	0.0551 (17)	0.112 (2)	0.0462 (14)	−0.0276 (16)	−0.0056 (12)	0.0020 (14)
O6	0.0529 (18)	0.127 (3)	0.0663 (16)	−0.0450 (17)	−0.0053 (14)	0.0030 (16)
O7	0.0463 (14)	0.0604 (15)	0.0487 (12)	−0.0086 (11)	−0.0184 (11)	−0.0077 (11)
O8	0.071 (10)	0.151 (15)	0.114 (11)	−0.009 (9)	−0.040 (8)	0.019 (11)

Geometric parameters (Å, º) top

C1—C2	1.483 (4)	C26—C28	1.484 (4)
C1—O1	1.194 (4)	C27—H27	0.9300
C1—O2	1.321 (4)	C28—C29	1.389 (4)
C2—C3	1.380 (5)	C28—C33	1.383 (4)
C2—C7	1.378 (4)	C29—H29	0.9300
C3—H3	0.9300	C29—C30	1.371 (5)
C3—C4	1.378 (4)	C30—H30	0.9300
C4—H4	0.9300	C30—C31	1.368 (4)
C4—C5	1.383 (4)	C31—C32	1.374 (4)
C5—C6	1.384 (4)	C31—C34	1.482 (4)
C5—C8	1.483 (4)	C32—H32	0.9300
C6—H6	0.9300	C32—C33	1.381 (4)
C6—C7	1.381 (4)	C33—H33	0.9300
C7—H7	0.9300	C34—O5	1.294 (4)
C8—C9	1.387 (4)	C34—O6	1.201 (4)
C8—C18	1.391 (4)	C35—C36	1.538 (5)
C9—H9	0.9300	C35—C37	1.547 (4)
C9—C10	1.383 (4)	C35—C38	1.515 (4)
C10—C11	1.511 (4)	C36—H36A	0.9600
C10—C16	1.397 (4)	C36—H36B	0.9600
C11—C12	1.526 (5)	C36—H36C	0.9600
C11—C13	1.551 (5)	C37—H37A	0.9600
C11—C14	1.513 (4)	C37—H37B	0.9600
C12—H12A	0.9600	C37—H37C	0.9600
C12—H12B	0.9600	C38—C39	1.388 (4)
C12—H12C	0.9600	C39—H39	0.9300
C13—H13A	0.9600	C39—C40	1.388 (4)
C13—H13B	0.9600	C40—C41	1.385 (4)
C13—H13C	0.9600	C40—C42	1.477 (4)
C14—C15	1.403 (4)	C41—H41	0.9300
C14—C41	1.372 (4)	C42—C43	1.384 (4)
C15—C38	1.397 (4)	C42—C47	1.386 (4)
C15—N1	1.420 (3)	C43—H43	0.9300
C16—C17	1.398 (4)	C43—C44	1.367 (5)
C16—N1	1.417 (3)	C44—H44	0.9300
C17—C18	1.385 (4)	C44—C45	1.379 (4)
C17—C19	1.518 (4)	C45—C46	1.388 (4)
C18—H18	0.9300	C45—C48	1.461 (4)
C19—C20	1.532 (4)	C46—H46	0.9300
C19—C21	1.527 (5)	C46—C47	1.369 (4)
C19—C22	1.522 (4)	C47—H47	0.9300
C20—H20A	0.9600	C48—O3	1.316 (4)
C20—H20B	0.9600	C48—O4	1.209 (4)
C20—H20C	0.9600	C49—H49A	0.9600
C21—H21A	0.9600	C49—H49B	0.9600
C21—H21B	0.9600	C49—H49C	0.9600
C21—H21C	0.9600	C49—O7	1.398 (6)
C22—C23	1.405 (4)	C50—H50A	0.9600
C22—C27	1.372 (4)	C50—H50B	0.9600
C23—C24	1.402 (4)	C50—H50C	0.9600
C23—N1	1.419 (3)	C50—O8	1.41 (3)
C24—C25	1.385 (4)	O2—H2	0.8200
C24—C35	1.507 (4)	O3—H3A	0.8200
C25—H25	0.9300	O5—H5	0.8200
C25—C26	1.381 (4)	O7—H7A	0.8200
C26—C27	1.388 (4)	O8—H8	0.8200

O1—C1—C2	124.5 (3)	C22—C27—C26	122.4 (3)
O1—C1—O2	122.5 (3)	C22—C27—H27	118.8
O2—C1—C2	113.0 (3)	C26—C27—H27	118.8
C3—C2—C1	118.7 (3)	C29—C28—C26	120.5 (3)
C7—C2—C1	122.1 (3)	C33—C28—C26	122.3 (3)
C7—C2—C3	119.1 (3)	C33—C28—C29	117.3 (3)
C2—C3—H3	120.0	C28—C29—H29	119.2
C4—C3—C2	120.1 (3)	C30—C29—C28	121.5 (3)
C4—C3—H3	120.0	C30—C29—H29	119.2
C3—C4—H4	119.3	C29—C30—H30	119.7
C3—C4—C5	121.5 (3)	C31—C30—C29	120.6 (3)
C5—C4—H4	119.3	C31—C30—H30	119.7
C4—C5—C6	117.8 (3)	C30—C31—C32	119.0 (3)
C4—C5—C8	120.7 (3)	C30—C31—C34	119.4 (3)
C6—C5—C8	121.4 (3)	C32—C31—C34	121.6 (3)
C5—C6—H6	119.5	C31—C32—H32	119.7
C7—C6—C5	121.0 (3)	C31—C32—C33	120.5 (3)
C7—C6—H6	119.5	C33—C32—H32	119.7
C2—C7—C6	120.4 (3)	C28—C33—H33	119.5
C2—C7—H7	119.8	C32—C33—C28	121.1 (3)
C6—C7—H7	119.8	C32—C33—H33	119.5
C9—C8—C5	121.8 (3)	O5—C34—C31	114.5 (3)
C9—C8—C18	117.3 (2)	O6—C34—C31	122.4 (3)
C18—C8—C5	120.9 (3)	O6—C34—O5	123.0 (3)
C8—C9—H9	119.0	C24—C35—C36	109.6 (3)
C10—C9—C8	122.1 (3)	C24—C35—C37	109.2 (3)
C10—C9—H9	119.0	C24—C35—C38	111.4 (2)
C9—C10—C11	121.1 (3)	C36—C35—C37	108.3 (3)
C9—C10—C16	118.8 (3)	C38—C35—C36	109.5 (2)
C16—C10—C11	119.3 (2)	C38—C35—C37	108.8 (3)
C10—C11—C12	107.9 (3)	C35—C36—H36A	109.5
C10—C11—C13	111.3 (3)	C35—C36—H36B	109.5
C10—C11—C14	109.4 (2)	C35—C36—H36C	109.5
C12—C11—C13	109.3 (3)	H36A—C36—H36B	109.5
C14—C11—C12	108.2 (3)	H36A—C36—H36C	109.5
C14—C11—C13	110.6 (3)	H36B—C36—H36C	109.5
C11—C12—H12A	109.5	C35—C37—H37A	109.5
C11—C12—H12B	109.5	C35—C37—H37B	109.5
C11—C12—H12C	109.5	C35—C37—H37C	109.5
H12A—C12—H12B	109.5	H37A—C37—H37B	109.5
H12A—C12—H12C	109.5	H37A—C37—H37C	109.5
H12B—C12—H12C	109.5	H37B—C37—H37C	109.5
C11—C13—H13A	109.5	C15—C38—C35	123.6 (3)
C11—C13—H13B	109.5	C39—C38—C15	118.6 (3)
C11—C13—H13C	109.5	C39—C38—C35	117.8 (2)
H13A—C13—H13B	109.5	C38—C39—H39	118.3
H13A—C13—H13C	109.5	C38—C39—C40	123.4 (2)
H13B—C13—H13C	109.5	C40—C39—H39	118.3
C15—C14—C11	121.5 (3)	C39—C40—C42	122.8 (2)
C41—C14—C11	119.5 (3)	C41—C40—C39	115.8 (3)
C41—C14—C15	118.9 (2)	C41—C40—C42	121.4 (3)
C14—C15—N1	119.6 (2)	C14—C41—C40	123.8 (3)
C38—C15—C14	119.5 (3)	C14—C41—H41	118.1
C38—C15—N1	120.9 (2)	C40—C41—H41	118.1
C10—C16—C17	119.4 (2)	C43—C42—C40	121.1 (3)
C10—C16—N1	120.4 (3)	C43—C42—C47	117.1 (3)
C17—C16—N1	120.2 (2)	C47—C42—C40	121.8 (3)
C16—C17—C19	118.7 (2)	C42—C43—H43	119.1
C18—C17—C16	118.8 (3)	C44—C43—C42	121.8 (3)
C18—C17—C19	122.0 (3)	C44—C43—H43	119.1
C8—C18—H18	119.0	C43—C44—H44	119.6
C17—C18—C8	121.9 (3)	C43—C44—C45	120.7 (3)
C17—C18—H18	119.0	C45—C44—H44	119.6
C17—C19—C20	112.2 (2)	C44—C45—C46	118.2 (3)
C17—C19—C21	107.8 (3)	C44—C45—C48	121.5 (3)
C17—C19—C22	107.6 (2)	C46—C45—C48	120.3 (3)
C21—C19—C20	109.2 (3)	C45—C46—H46	119.7
C22—C19—C20	112.0 (3)	C47—C46—C45	120.6 (3)
C22—C19—C21	107.9 (2)	C47—C46—H46	119.7
C19—C20—H20A	109.5	C42—C47—H47	119.2
C19—C20—H20B	109.5	C46—C47—C42	121.5 (3)
C19—C20—H20C	109.5	C46—C47—H47	119.2
H20A—C20—H20B	109.5	O3—C48—C45	114.1 (3)
H20A—C20—H20C	109.5	O4—C48—C45	123.7 (3)
H20B—C20—H20C	109.5	O4—C48—O3	122.2 (3)
C19—C21—H21A	109.5	H49A—C49—H49B	109.5
C19—C21—H21B	109.5	H49A—C49—H49C	109.5
C19—C21—H21C	109.5	H49B—C49—H49C	109.5
H21A—C21—H21B	109.5	O7—C49—H49A	109.5
H21A—C21—H21C	109.5	O7—C49—H49B	109.5
H21B—C21—H21C	109.5	O7—C49—H49C	109.5
C23—C22—C19	120.3 (2)	H50A—C50—H50B	109.5
C27—C22—C19	119.8 (3)	H50A—C50—H50C	109.5
C27—C22—C23	119.8 (2)	H50B—C50—H50C	109.5
C22—C23—N1	119.5 (2)	O8—C50—H50A	109.5
C24—C23—C22	119.1 (2)	O8—C50—H50B	109.5
C24—C23—N1	121.4 (2)	O8—C50—H50C	109.5
C23—C24—C35	123.1 (2)	C16—N1—C15	119.0 (2)
C25—C24—C23	118.5 (3)	C16—N1—C23	118.6 (2)
C25—C24—C35	118.4 (2)	C23—N1—C15	119.5 (2)
C24—C25—H25	118.3	C1—O2—H2	109.5
C26—C25—C24	123.3 (2)	C48—O3—H3A	109.5
C26—C25—H25	118.3	C34—O5—H5	109.5
C25—C26—C27	116.8 (3)	C49—O7—H7A	109.5
C25—C26—C28	122.7 (2)	C50—O8—H8	109.5
C27—C26—C28	120.5 (3)

C1—C2—C3—C4	175.2 (3)	C23—C24—C35—C37	−120.2 (3)
C1—C2—C7—C6	−175.1 (3)	C23—C24—C35—C38	0.0 (4)
C2—C3—C4—C5	−0.4 (6)	C24—C23—N1—C15	1.5 (4)
C3—C2—C7—C6	1.7 (5)	C24—C23—N1—C16	−159.0 (3)
C3—C4—C5—C6	2.5 (5)	C24—C25—C26—C27	1.9 (5)
C3—C4—C5—C8	−175.2 (3)	C24—C25—C26—C28	−178.1 (3)
C4—C5—C6—C7	−2.6 (5)	C24—C35—C38—C15	3.1 (4)
C4—C5—C8—C9	−37.4 (5)	C24—C35—C38—C39	−177.4 (3)
C4—C5—C8—C18	141.9 (3)	C25—C24—C35—C36	−57.7 (4)
C5—C6—C7—C2	0.5 (5)	C25—C24—C35—C37	60.7 (4)
C5—C8—C9—C10	173.4 (3)	C25—C24—C35—C38	−179.1 (3)
C5—C8—C18—C17	−172.5 (3)	C25—C26—C27—C22	−2.5 (5)
C6—C5—C8—C9	144.9 (3)	C25—C26—C28—C29	156.3 (3)
C6—C5—C8—C18	−35.8 (4)	C25—C26—C28—C33	−24.0 (5)
C7—C2—C3—C4	−1.7 (5)	C26—C28—C29—C30	179.3 (4)
C8—C5—C6—C7	175.2 (3)	C26—C28—C33—C32	−179.9 (3)
C8—C9—C10—C11	166.3 (3)	C27—C22—C23—C24	1.7 (4)
C8—C9—C10—C16	−4.1 (5)	C27—C22—C23—N1	−177.4 (3)
C9—C8—C18—C17	6.8 (5)	C27—C26—C28—C29	−23.8 (5)
C9—C10—C11—C12	−89.0 (4)	C27—C26—C28—C33	156.0 (3)
C9—C10—C11—C13	30.9 (4)	C28—C26—C27—C22	177.5 (3)
C9—C10—C11—C14	153.4 (3)	C28—C29—C30—C31	0.4 (6)
C9—C10—C16—C17	13.4 (4)	C29—C28—C33—C32	−0.2 (5)
C9—C10—C16—N1	−167.6 (3)	C29—C30—C31—C32	0.3 (6)
C10—C11—C14—C15	25.4 (4)	C29—C30—C31—C34	−179.8 (4)
C10—C11—C14—C41	−159.4 (3)	C30—C31—C32—C33	−0.9 (5)
C10—C16—C17—C18	−12.5 (4)	C30—C31—C34—O5	−173.0 (4)
C10—C16—C17—C19	159.2 (3)	C30—C31—C34—O6	6.2 (6)
C10—C16—N1—C15	7.1 (4)	C31—C32—C33—C28	0.9 (5)
C10—C16—N1—C23	167.8 (3)	C32—C31—C34—O5	6.8 (5)
C11—C10—C16—C17	−157.1 (3)	C32—C31—C34—O6	−174.0 (4)
C11—C10—C16—N1	21.8 (4)	C33—C28—C29—C30	−0.4 (6)
C11—C14—C15—C38	180.0 (3)	C34—C31—C32—C33	179.2 (3)
C11—C14—C15—N1	0.2 (4)	C35—C24—C25—C26	179.6 (3)
C11—C14—C41—C40	−178.2 (3)	C35—C38—C39—C40	−179.8 (3)
C12—C11—C14—C15	−91.9 (4)	C36—C35—C38—C15	−118.3 (3)
C12—C11—C14—C41	83.2 (4)	C36—C35—C38—C39	61.2 (3)
C13—C11—C14—C15	148.4 (3)	C37—C35—C38—C15	123.5 (3)
C13—C11—C14—C41	−36.5 (4)	C37—C35—C38—C39	−57.0 (4)
C14—C15—C38—C35	176.3 (3)	C38—C15—N1—C16	162.0 (3)
C14—C15—C38—C39	−3.3 (4)	C38—C15—N1—C23	1.6 (4)
C14—C15—N1—C16	−18.2 (4)	C38—C39—C40—C41	2.1 (5)
C14—C15—N1—C23	−178.7 (2)	C38—C39—C40—C42	−176.9 (3)
C15—C14—C41—C40	−2.9 (5)	C39—C40—C41—C14	−0.5 (5)
C15—C38—C39—C40	−0.3 (5)	C39—C40—C42—C43	−161.8 (3)
C16—C10—C11—C12	81.3 (3)	C39—C40—C42—C47	19.6 (5)
C16—C10—C11—C13	−158.8 (3)	C40—C42—C43—C44	−177.7 (3)
C16—C10—C11—C14	−36.3 (4)	C40—C42—C47—C46	179.1 (3)
C16—C17—C18—C8	2.4 (5)	C41—C14—C15—C38	4.8 (4)
C16—C17—C19—C20	165.1 (3)	C41—C14—C15—N1	−175.0 (3)
C16—C17—C19—C21	−74.7 (3)	C41—C40—C42—C43	19.2 (5)
C16—C17—C19—C22	41.4 (4)	C41—C40—C42—C47	−159.4 (3)
C17—C16—N1—C15	−173.9 (3)	C42—C40—C41—C14	178.6 (3)
C17—C16—N1—C23	−13.3 (4)	C42—C43—C44—C45	−1.9 (6)
C17—C19—C22—C23	−34.8 (4)	C43—C42—C47—C46	0.5 (5)
C17—C19—C22—C27	148.8 (3)	C43—C44—C45—C46	1.5 (5)
C18—C8—C9—C10	−5.9 (5)	C43—C44—C45—C48	−177.9 (3)
C18—C17—C19—C20	−23.4 (4)	C44—C45—C46—C47	−0.2 (5)
C18—C17—C19—C21	96.8 (3)	C44—C45—C48—O3	−9.0 (5)
C18—C17—C19—C22	−147.1 (3)	C44—C45—C48—O4	171.1 (3)
C19—C17—C18—C8	−169.1 (3)	C45—C46—C47—C42	−0.9 (5)
C19—C22—C23—C24	−174.7 (3)	C46—C45—C48—O3	171.6 (3)
C19—C22—C23—N1	6.2 (4)	C46—C45—C48—O4	−8.3 (5)
C19—C22—C27—C26	177.2 (3)	C47—C42—C43—C44	0.9 (5)
C20—C19—C22—C23	−158.5 (3)	C48—C45—C46—C47	179.3 (3)
C20—C19—C22—C27	25.1 (4)	N1—C15—C38—C35	−4.0 (4)
C21—C19—C22—C23	81.3 (3)	N1—C15—C38—C39	176.5 (3)
C21—C19—C22—C27	−95.1 (3)	N1—C16—C17—C18	168.5 (3)
C22—C23—C24—C25	−2.3 (4)	N1—C16—C17—C19	−19.7 (4)
C22—C23—C24—C35	178.6 (3)	N1—C23—C24—C25	176.9 (3)
C22—C23—N1—C15	−179.3 (3)	N1—C23—C24—C35	−2.2 (4)
C22—C23—N1—C16	20.1 (4)	O1—C1—C2—C3	5.7 (6)
C23—C22—C27—C26	0.8 (5)	O1—C1—C2—C7	−177.5 (4)
C23—C24—C25—C26	0.4 (5)	O2—C1—C2—C3	−174.0 (3)
C23—C24—C35—C36	121.4 (3)	O2—C1—C2—C7	2.8 (5)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O7ⁱ	0.82	1.91	2.7195 (3)	173
O3—H3A···O6ⁱⁱ	0.82	1.83	2.6190 (3)	160
O5—H5···O7ⁱⁱⁱ	0.82	1.86	2.6820 (3)	175
O7—H7A···O4^iv	0.82	1.87	2.6583 (2)	164

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

catena-Poly[[triaquacadmium(II)]-µ-10-(4-carboxyphenyl)-4,4'-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6-diyl)dibenzoato] (I) top

Crystal data top

[Cd(C₄₈H₃₇NO₆)(H₂O)₃]	Z = 2
M_r = 890.23	F(000) = 916
Triclinic, P1	D_x = 1.249 Mg m⁻³
a = 10.5570 (4) Å	Cu Kα radiation, λ = 1.54184 Å
b = 11.7711 (5) Å	Cell parameters from 10301 reflections
c = 20.7242 (9) Å	θ = 9.5–71.2°
α = 89.106 (3)°	µ = 4.12 mm⁻¹
β = 87.402 (3)°	T = 150 K
γ = 66.982 (4)°	Block, clear pale yellow
V = 2367.88 (16) Å³	0.23 × 0.14 × 0.08 mm

Data collection top

Rigaku OD SuperNova Dual source diffractometer with an Eos detector	8943 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	8633 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.015
Detector resolution: 16.0793 pixels mm^-1	θ_max = 71.2°, θ_min = 4.1°
ω scans	h = −11→12
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2019)	k = −13→14
T_min = 0.676, T_max = 1.000	l = −23→25
16373 measured reflections

Refinement top

Refinement on F²	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.103	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ²(F_o²) + (0.0418P)² + 4.4919P] where P = (F_o² + 2F_c²)/3
8943 reflections	(Δ/σ)_max = 0.002
570 parameters	Δρ_max = 2.87 e Å⁻³
12 restraints	Δρ_min = −1.35 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	−0.5416 (3)	0.4415 (3)	0.36064 (13)	0.0254 (6)
C2	−0.4304 (3)	0.4013 (3)	0.30861 (12)	0.0241 (5)
C3	−0.3091 (3)	0.3008 (3)	0.31921 (13)	0.0306 (6)
H3	−0.3012	0.2543	0.3566	0.037*
C4	−0.1998 (3)	0.2692 (3)	0.27448 (14)	0.0318 (6)
H4	−0.1189	0.2017	0.2822	0.038*
C5	−0.2090 (3)	0.3374 (3)	0.21770 (12)	0.0234 (5)
C6	−0.3340 (3)	0.4329 (3)	0.20551 (13)	0.0253 (6)
H6	−0.3447	0.4753	0.1666	0.030*
C7	−0.4430 (3)	0.4657 (3)	0.25092 (13)	0.0280 (6)
H7	−0.5253	0.5313	0.2427	0.034*
C8	−0.0857 (3)	0.3135 (3)	0.17451 (13)	0.0246 (5)
C9	0.0409 (3)	0.2846 (3)	0.20112 (13)	0.0357 (7)
H9	0.0463	0.2785	0.2458	0.043*
C10	0.1595 (3)	0.2645 (4)	0.16400 (14)	0.0461 (10)
C11	0.1552 (3)	0.2694 (3)	0.09612 (13)	0.0260 (6)
C12	0.0279 (2)	0.2981 (2)	0.06802 (12)	0.0189 (5)
N1	0.2767 (2)	0.2477 (2)	0.05729 (11)	0.0276 (5)
C13	−0.0893 (3)	0.3208 (2)	0.10796 (12)	0.0207 (5)
H13	−0.1737	0.3417	0.0890	0.025*
C17	0.4138 (3)	0.1904 (4)	0.15394 (14)	0.0444 (9)
C18	0.5408 (3)	0.1351 (3)	0.18111 (14)	0.0335 (7)
H18	0.5442	0.1262	0.2257	0.040*
C19	0.6631 (3)	0.0926 (2)	0.14424 (13)	0.0228 (5)
C20	0.6538 (3)	0.1174 (2)	0.07870 (13)	0.0222 (5)
H20	0.7349	0.0959	0.0534	0.027*
C21	0.5287 (3)	0.1730 (2)	0.04873 (12)	0.0204 (5)
C22	0.4059 (3)	0.2040 (3)	0.08652 (13)	0.0249 (6)
C23	0.7960 (3)	0.0221 (2)	0.17414 (12)	0.0211 (5)
C24	0.8015 (3)	−0.0580 (3)	0.22501 (14)	0.0286 (6)
H24	0.7202	−0.0615	0.2421	0.034*
C25	0.9248 (3)	−0.1321 (3)	0.25060 (14)	0.0317 (6)
H25	0.9259	−0.1852	0.2845	0.038*
C26	1.0476 (3)	−0.1279 (3)	0.22597 (13)	0.0268 (6)
C27	1.0432 (3)	−0.0448 (3)	0.17689 (13)	0.0262 (6)
H27	1.1244	−0.0389	0.1612	0.031*
C28	0.9192 (3)	0.0292 (2)	0.15124 (12)	0.0230 (5)
H28	0.9178	0.0843	0.1184	0.028*
C29	1.1832 (3)	−0.2153 (3)	0.24866 (15)	0.0371 (7)
C30	0.5305 (3)	0.2059 (3)	−0.02213 (13)	0.0238 (5)
C31	0.5708 (4)	0.3186 (4)	−0.0275 (2)	0.0575 (12)
H31A	0.5783	0.3388	−0.0722	0.086*
H31B	0.6577	0.2994	−0.0082	0.086*
H31C	0.5015	0.3878	−0.0055	0.086*
C32	0.6350 (3)	0.0966 (4)	−0.06101 (15)	0.0501 (10)
H32A	0.6090	0.0272	−0.0571	0.075*
H32B	0.7250	0.0751	−0.0446	0.075*
H32C	0.6362	0.1194	−0.1056	0.075*
C33	0.3894 (3)	0.2418 (2)	−0.04931 (12)	0.0205 (5)
C34	0.3782 (3)	0.2633 (3)	−0.11537 (13)	0.0236 (5)
H34	0.4571	0.2557	−0.1399	0.028*
C35	0.2559 (3)	0.2955 (3)	−0.14643 (12)	0.0234 (5)
C36	0.1414 (3)	0.3030 (3)	−0.10770 (12)	0.0234 (5)
H36	0.0585	0.3198	−0.1273	0.028*
C37	0.1453 (3)	0.2866 (2)	−0.04118 (12)	0.0205 (5)
C38	0.2706 (3)	0.2581 (2)	−0.01076 (12)	0.0198 (5)
C39	0.0143 (2)	0.2936 (2)	−0.00462 (12)	0.0193 (5)
C40	−0.0090 (3)	0.1761 (3)	−0.01987 (13)	0.0280 (6)
H40A	−0.0186	0.1714	−0.0655	0.042*
H40B	−0.0913	0.1784	0.0028	0.042*
H40C	0.0682	0.1050	−0.0065	0.042*
C41	−0.1096 (3)	0.4073 (3)	−0.02692 (13)	0.0261 (6)
H41A	−0.0897	0.4798	−0.0234	0.039*
H41B	−0.1897	0.4165	−0.0002	0.039*
H41C	−0.1263	0.3962	−0.0711	0.039*
C42	0.2483 (3)	0.3253 (3)	−0.21616 (13)	0.0242 (5)
C43	0.3661 (3)	0.2785 (3)	−0.25767 (14)	0.0315 (6)
H43	0.4475	0.2205	−0.2423	0.038*
C44	0.3625 (3)	0.3175 (3)	−0.32094 (14)	0.0341 (7)
H44	0.4423	0.2871	−0.3473	0.041*
C45	0.2417 (3)	0.4012 (3)	−0.34609 (13)	0.0289 (6)
C46	0.1231 (3)	0.4433 (3)	−0.30642 (13)	0.0294 (6)
H46	0.0404	0.4967	−0.3229	0.035*
C47	0.1268 (3)	0.4064 (3)	−0.24234 (13)	0.0268 (6)
H47	0.0465	0.4364	−0.2163	0.032*
C48	0.2429 (3)	0.4471 (3)	−0.41380 (14)	0.0339 (7)
Cd1	−0.740845 (19)	0.51717 (2)	0.460273 (9)	0.03500 (8)
O1	−0.6469 (2)	0.5392 (2)	0.35447 (10)	0.0367 (5)
O2	−0.5287 (2)	0.3771 (2)	0.41098 (9)	0.0320 (5)
O3	0.1349 (2)	0.5259 (3)	−0.43703 (10)	0.0434 (6)
O4	0.3544 (2)	0.4075 (3)	−0.44706 (10)	0.0463 (6)
O5	1.1694 (2)	−0.2901 (3)	0.29428 (14)	0.0611 (8)
H5	1.2458	−0.3383	0.3046	0.092*
O6	1.2925 (2)	−0.2193 (3)	0.22764 (13)	0.0565 (7)
O7	−0.6382 (3)	0.6523 (2)	0.48572 (12)	0.0471 (6)
H7A	−0.5560	0.6278	0.4701	0.071*
H7B	−0.6354	0.6584	0.5264	0.071*
O8	−0.9308 (3)	0.6843 (4)	0.42947 (15)	0.0885 (13)
H8A	−0.9281	0.7152	0.3924	0.133*
H8B	−1.0023	0.6946	0.4532	0.133*
O9	−0.8523 (3)	0.4043 (3)	0.42138 (13)	0.0599 (8)
H9A	−0.9396	0.4322	0.4260	0.090*
H9B	−0.8116	0.3287	0.4313	0.090*
C14	0.2909 (5)	0.2049 (6)	0.2021 (2)	0.0245 (13)	0.535 (7)
C15	0.3039 (6)	0.0890 (7)	0.2426 (3)	0.0415 (18)	0.535 (7)
H15A	0.3853	0.0637	0.2672	0.062*	0.535 (7)
H15B	0.3100	0.0232	0.2142	0.062*	0.535 (7)
H15C	0.2244	0.1083	0.2714	0.062*	0.535 (7)
C16	0.2864 (9)	0.3097 (9)	0.2486 (5)	0.039 (2)	0.535 (7)
H16A	0.2696	0.3840	0.2244	0.058*	0.535 (7)
H16B	0.3730	0.2855	0.2690	0.058*	0.535 (7)
H16C	0.2139	0.3241	0.2810	0.058*	0.535 (7)
C14'	0.2862 (6)	0.2937 (8)	0.1918 (3)	0.034 (2)	0.465 (7)
C15'	0.2770 (7)	0.4283 (7)	0.1844 (4)	0.048 (2)	0.465 (7)
H15D	0.1971	0.4832	0.2083	0.073*	0.465 (7)
H15E	0.2703	0.4509	0.1396	0.073*	0.465 (7)
H15F	0.3581	0.4338	0.2007	0.073*	0.465 (7)
C16'	0.2971 (13)	0.2554 (13)	0.2625 (6)	0.055 (3)	0.465 (7)
H16D	0.3774	0.2614	0.2793	0.083*	0.465 (7)
H16E	0.3040	0.1718	0.2661	0.083*	0.465 (7)
H16F	0.2166	0.3088	0.2866	0.083*	0.465 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0174 (12)	0.0405 (16)	0.0186 (13)	−0.0119 (12)	0.0008 (10)	0.0057 (11)
C2	0.0198 (13)	0.0351 (15)	0.0170 (12)	−0.0107 (11)	0.0030 (10)	0.0032 (10)
C3	0.0316 (15)	0.0400 (16)	0.0160 (13)	−0.0102 (13)	0.0023 (11)	0.0094 (11)
C4	0.0250 (14)	0.0372 (16)	0.0223 (14)	−0.0008 (12)	0.0033 (11)	0.0053 (12)
C5	0.0218 (13)	0.0339 (14)	0.0140 (12)	−0.0108 (11)	0.0035 (10)	−0.0024 (10)
C6	0.0218 (13)	0.0366 (15)	0.0168 (12)	−0.0111 (11)	0.0023 (10)	0.0072 (11)
C7	0.0185 (13)	0.0387 (16)	0.0219 (13)	−0.0065 (11)	0.0013 (10)	0.0084 (11)
C8	0.0190 (13)	0.0325 (14)	0.0187 (13)	−0.0066 (11)	0.0036 (10)	−0.0017 (10)
C9	0.0216 (14)	0.061 (2)	0.0122 (12)	−0.0032 (13)	0.0017 (10)	−0.0023 (12)
C10	0.0145 (14)	0.093 (3)	0.0158 (14)	−0.0050 (15)	−0.0007 (11)	−0.0106 (15)
C11	0.0136 (12)	0.0447 (16)	0.0157 (13)	−0.0070 (11)	0.0032 (10)	−0.0062 (11)
C12	0.0150 (12)	0.0261 (13)	0.0143 (12)	−0.0068 (10)	0.0011 (9)	−0.0005 (9)
N1	0.0116 (10)	0.0513 (15)	0.0150 (11)	−0.0072 (10)	0.0020 (8)	−0.0071 (10)
C13	0.0147 (12)	0.0301 (13)	0.0167 (12)	−0.0084 (10)	0.0012 (9)	0.0000 (10)
C17	0.0160 (14)	0.090 (3)	0.0184 (14)	−0.0113 (16)	0.0019 (11)	−0.0148 (15)
C18	0.0185 (13)	0.061 (2)	0.0181 (13)	−0.0119 (13)	−0.0009 (10)	−0.0039 (13)
C19	0.0168 (12)	0.0283 (13)	0.0217 (13)	−0.0073 (10)	0.0003 (10)	−0.0012 (10)
C20	0.0133 (12)	0.0273 (13)	0.0232 (13)	−0.0051 (10)	0.0028 (10)	0.0002 (10)
C21	0.0161 (12)	0.0237 (12)	0.0208 (13)	−0.0073 (10)	0.0008 (10)	−0.0022 (10)
C22	0.0126 (12)	0.0386 (15)	0.0198 (13)	−0.0058 (11)	−0.0005 (10)	−0.0067 (11)
C23	0.0189 (12)	0.0244 (13)	0.0180 (12)	−0.0064 (10)	0.0006 (10)	−0.0028 (10)
C24	0.0212 (13)	0.0354 (15)	0.0295 (15)	−0.0119 (12)	0.0007 (11)	0.0068 (12)
C25	0.0302 (15)	0.0347 (16)	0.0290 (15)	−0.0117 (13)	−0.0024 (12)	0.0112 (12)
C26	0.0211 (13)	0.0319 (14)	0.0218 (13)	−0.0043 (11)	−0.0026 (10)	0.0040 (11)
C27	0.0163 (12)	0.0375 (15)	0.0205 (13)	−0.0064 (11)	0.0029 (10)	0.0023 (11)
C28	0.0204 (13)	0.0275 (13)	0.0180 (12)	−0.0063 (11)	0.0012 (10)	0.0026 (10)
C29	0.0261 (16)	0.0485 (19)	0.0258 (15)	−0.0032 (14)	−0.0015 (12)	0.0105 (13)
C30	0.0141 (12)	0.0335 (14)	0.0247 (14)	−0.0104 (11)	−0.0003 (10)	0.0075 (11)
C31	0.056 (2)	0.074 (3)	0.070 (3)	−0.053 (2)	−0.041 (2)	0.046 (2)
C32	0.0267 (16)	0.073 (3)	0.0203 (15)	0.0117 (16)	0.0058 (12)	0.0054 (15)
C33	0.0149 (12)	0.0253 (13)	0.0212 (13)	−0.0080 (10)	0.0015 (10)	−0.0005 (10)
C34	0.0160 (12)	0.0337 (14)	0.0218 (13)	−0.0113 (11)	0.0043 (10)	0.0027 (11)
C35	0.0195 (13)	0.0349 (14)	0.0173 (13)	−0.0127 (11)	0.0037 (10)	−0.0001 (10)
C36	0.0169 (12)	0.0400 (15)	0.0164 (12)	−0.0145 (11)	0.0002 (10)	−0.0009 (10)
C37	0.0148 (12)	0.0304 (13)	0.0174 (12)	−0.0102 (10)	0.0026 (9)	−0.0027 (10)
C38	0.0152 (12)	0.0282 (13)	0.0157 (12)	−0.0083 (10)	0.0017 (9)	−0.0037 (10)
C39	0.0145 (11)	0.0316 (14)	0.0137 (12)	−0.0112 (10)	0.0020 (9)	−0.0019 (10)
C40	0.0277 (14)	0.0397 (16)	0.0217 (13)	−0.0192 (12)	0.0041 (11)	−0.0063 (11)
C41	0.0167 (12)	0.0417 (16)	0.0183 (13)	−0.0101 (11)	0.0009 (10)	0.0047 (11)
C42	0.0218 (13)	0.0366 (15)	0.0178 (13)	−0.0157 (12)	0.0037 (10)	−0.0002 (11)
C43	0.0229 (14)	0.0477 (18)	0.0224 (14)	−0.0127 (13)	0.0042 (11)	0.0053 (12)
C44	0.0241 (14)	0.0553 (19)	0.0223 (14)	−0.0162 (14)	0.0093 (11)	0.0023 (13)
C45	0.0298 (15)	0.0461 (17)	0.0160 (13)	−0.0209 (13)	0.0039 (11)	0.0007 (11)
C46	0.0235 (14)	0.0475 (17)	0.0185 (13)	−0.0154 (13)	0.0003 (11)	0.0014 (12)
C47	0.0207 (13)	0.0439 (16)	0.0169 (13)	−0.0144 (12)	0.0055 (10)	−0.0004 (11)
C48	0.0308 (16)	0.057 (2)	0.0177 (14)	−0.0218 (15)	0.0042 (11)	0.0014 (13)
Cd1	0.01740 (11)	0.06662 (17)	0.01714 (11)	−0.01301 (10)	0.00218 (7)	0.01203 (9)
O1	0.0202 (10)	0.0553 (14)	0.0222 (10)	−0.0025 (9)	0.0045 (8)	0.0145 (9)
O2	0.0261 (10)	0.0485 (12)	0.0171 (9)	−0.0108 (9)	0.0049 (8)	0.0113 (8)
O3	0.0308 (12)	0.0770 (17)	0.0217 (11)	−0.0209 (12)	−0.0017 (9)	0.0137 (10)
O4	0.0345 (12)	0.0792 (18)	0.0219 (11)	−0.0199 (12)	0.0076 (9)	0.0123 (11)
O5	0.0288 (12)	0.0709 (18)	0.0597 (17)	0.0046 (12)	−0.0005 (11)	0.0420 (14)
O6	0.0225 (12)	0.0757 (19)	0.0576 (16)	−0.0053 (12)	−0.0045 (11)	0.0328 (14)
O7	0.0416 (13)	0.0605 (16)	0.0336 (12)	−0.0137 (12)	−0.0091 (10)	0.0137 (11)
O8	0.0345 (15)	0.134 (3)	0.0531 (18)	0.0124 (17)	0.0037 (13)	0.0363 (19)
O9	0.0349 (13)	0.104 (2)	0.0450 (15)	−0.0315 (15)	0.0029 (11)	−0.0096 (15)
C14	0.018 (2)	0.044 (4)	0.012 (2)	−0.013 (2)	0.0002 (18)	−0.002 (2)
C15	0.021 (3)	0.071 (5)	0.030 (3)	−0.015 (3)	−0.003 (2)	0.022 (3)
C16	0.018 (3)	0.058 (5)	0.041 (5)	−0.014 (4)	0.005 (3)	−0.027 (4)
C14'	0.012 (3)	0.058 (5)	0.023 (3)	−0.002 (3)	−0.004 (2)	−0.015 (3)
C15'	0.019 (3)	0.049 (4)	0.068 (5)	−0.001 (3)	−0.010 (3)	−0.036 (4)
C16'	0.027 (4)	0.084 (7)	0.036 (5)	−0.001 (5)	−0.003 (3)	−0.016 (5)

Geometric parameters (Å, º) top

C1—C2	1.494 (4)	C34—H34	0.9300
C1—O1	1.258 (4)	C34—C35	1.382 (4)
C1—O2	1.261 (3)	C35—C36	1.394 (4)
C2—C3	1.386 (4)	C35—C42	1.480 (4)
C2—C7	1.388 (4)	C36—H36	0.9300
C3—H3	0.9300	C36—C37	1.389 (4)
C3—C4	1.381 (4)	C37—C38	1.407 (3)
C4—H4	0.9300	C37—C39	1.520 (3)
C4—C5	1.399 (4)	C39—C40	1.537 (4)
C5—C6	1.390 (4)	C39—C41	1.543 (4)
C5—C8	1.480 (4)	C40—H40A	0.9600
C6—H6	0.9300	C40—H40B	0.9600
C6—C7	1.387 (4)	C40—H40C	0.9600
C7—H7	0.9300	C41—H41A	0.9600
C8—C9	1.383 (4)	C41—H41B	0.9600
C8—C13	1.382 (4)	C41—H41C	0.9600
C9—H9	0.9300	C42—C43	1.404 (4)
C9—C10	1.379 (4)	C42—C47	1.393 (4)
C10—C11	1.409 (4)	C43—H43	0.9300
C10—C14	1.537 (6)	C43—C44	1.380 (4)
C10—C14'	1.635 (7)	C44—H44	0.9300
C11—C12	1.403 (4)	C44—C45	1.390 (4)
C11—N1	1.420 (3)	C45—C46	1.387 (4)
C12—C13	1.394 (3)	C45—C48	1.497 (4)
C12—C39	1.522 (3)	C46—H46	0.9300
N1—C22	1.417 (3)	C46—C47	1.388 (4)
N1—C38	1.416 (3)	C47—H47	0.9300
C13—H13	0.9300	C48—Cd1ⁱ	2.744 (3)
C17—C18	1.383 (4)	C48—O3	1.267 (4)
C17—C22	1.407 (4)	C48—O4	1.259 (4)
C17—C14	1.557 (6)	Cd1—C48ⁱⁱ	2.744 (3)
C17—C14'	1.601 (7)	Cd1—O1	2.4179 (19)
C18—H18	0.9300	Cd1—O2	2.395 (2)
C18—C19	1.385 (4)	Cd1—O3ⁱⁱ	2.431 (2)
C19—C20	1.385 (4)	Cd1—O4ⁱⁱ	2.334 (2)
C19—C23	1.480 (4)	Cd1—O7	2.328 (3)
C20—H20	0.9300	Cd1—O8	2.303 (3)
C20—C21	1.394 (4)	Cd1—O9	2.269 (3)
C21—C22	1.405 (4)	O3—Cd1ⁱ	2.431 (2)
C21—C30	1.514 (4)	O4—Cd1ⁱ	2.334 (2)
C23—C24	1.391 (4)	O5—H5	0.8200
C23—C28	1.397 (4)	O7—H7A	0.8500
C24—H24	0.9300	O7—H7B	0.8499
C24—C25	1.377 (4)	O8—H8A	0.8499
C25—H25	0.9300	O8—H8B	0.8501
C25—C26	1.391 (4)	O9—H9A	0.8501
C26—C27	1.390 (4)	O9—H9B	0.8500
C26—C29	1.491 (4)	C14—C15	1.553 (9)
C27—H27	0.9300	C14—C16	1.562 (10)
C27—C28	1.383 (4)	C15—H15A	0.9600
C28—H28	0.9300	C15—H15B	0.9600
C29—O5	1.323 (4)	C15—H15C	0.9600
C29—O6	1.199 (4)	C16—H16A	0.9600
C30—C31	1.544 (4)	C16—H16B	0.9600
C30—C32	1.537 (4)	C16—H16C	0.9600
C30—C33	1.514 (3)	C14'—C15'	1.554 (12)
C31—H31A	0.9600	C14'—C16'	1.522 (14)
C31—H31B	0.9600	C15'—H15D	0.9600
C31—H31C	0.9600	C15'—H15E	0.9600
C32—H32A	0.9600	C15'—H15F	0.9600
C32—H32B	0.9600	C16'—H16D	0.9600
C32—H32C	0.9600	C16'—H16E	0.9600
C33—C34	1.390 (4)	C16'—H16F	0.9600
C33—C38	1.405 (3)

O1—C1—C2	120.3 (2)	C37—C36—H36	118.4
O1—C1—O2	120.3 (2)	C36—C37—C38	119.3 (2)
O2—C1—C2	119.4 (2)	C36—C37—C39	118.0 (2)
C3—C2—C1	119.3 (2)	C38—C37—C39	122.6 (2)
C3—C2—C7	119.0 (2)	C33—C38—N1	120.6 (2)
C7—C2—C1	121.6 (2)	C33—C38—C37	118.6 (2)
C2—C3—H3	119.8	C37—C38—N1	120.9 (2)
C4—C3—C2	120.3 (3)	C12—C39—C40	107.9 (2)
C4—C3—H3	119.8	C12—C39—C41	110.6 (2)
C3—C4—H4	119.5	C37—C39—C12	111.2 (2)
C3—C4—C5	121.0 (3)	C37—C39—C40	108.0 (2)
C5—C4—H4	119.5	C37—C39—C41	110.0 (2)
C4—C5—C8	120.4 (2)	C40—C39—C41	109.1 (2)
C6—C5—C4	118.2 (2)	C39—C40—H40A	109.5
C6—C5—C8	121.2 (2)	C39—C40—H40B	109.5
C5—C6—H6	119.7	C39—C40—H40C	109.5
C7—C6—C5	120.6 (2)	H40A—C40—H40B	109.5
C7—C6—H6	119.7	H40A—C40—H40C	109.5
C2—C7—H7	119.7	H40B—C40—H40C	109.5
C6—C7—C2	120.6 (3)	C39—C41—H41A	109.5
C6—C7—H7	119.7	C39—C41—H41B	109.5
C9—C8—C5	119.3 (2)	C39—C41—H41C	109.5
C13—C8—C5	123.6 (2)	H41A—C41—H41B	109.5
C13—C8—C9	117.0 (2)	H41A—C41—H41C	109.5
C8—C9—H9	118.7	H41B—C41—H41C	109.5
C10—C9—C8	122.6 (3)	C43—C42—C35	120.9 (3)
C10—C9—H9	118.7	C47—C42—C35	121.5 (2)
C9—C10—C11	120.0 (3)	C47—C42—C43	117.5 (2)
C9—C10—C14	112.9 (3)	C42—C43—H43	119.6
C9—C10—C14'	121.4 (3)	C44—C43—C42	120.8 (3)
C11—C10—C14	125.1 (3)	C44—C43—H43	119.6
C11—C10—C14'	113.5 (4)	C43—C44—H44	119.4
C14—C10—C14'	38.4 (3)	C43—C44—C45	121.2 (3)
C10—C11—N1	120.6 (2)	C45—C44—H44	119.4
C12—C11—C10	118.5 (2)	C44—C45—C48	119.9 (3)
C12—C11—N1	121.0 (2)	C46—C45—C44	118.4 (3)
C11—C12—C39	122.5 (2)	C46—C45—C48	121.6 (3)
C13—C12—C11	119.1 (2)	C45—C46—H46	119.7
C13—C12—C39	118.1 (2)	C45—C46—C47	120.5 (3)
C22—N1—C11	119.4 (2)	C47—C46—H46	119.7
C38—N1—C11	120.3 (2)	C42—C47—H47	119.3
C38—N1—C22	120.0 (2)	C46—C47—C42	121.4 (2)
C8—C13—C12	122.9 (2)	C46—C47—H47	119.3
C8—C13—H13	118.6	C45—C48—Cd1ⁱ	176.3 (2)
C12—C13—H13	118.6	O3—C48—C45	120.9 (3)
C18—C17—C22	119.9 (3)	O3—C48—Cd1ⁱ	62.41 (15)
C18—C17—C14	113.2 (3)	O4—C48—C45	118.7 (3)
C18—C17—C14'	121.6 (3)	O4—C48—Cd1ⁱ	57.99 (15)
C22—C17—C14	125.4 (3)	O4—C48—O3	120.3 (3)
C22—C17—C14'	112.3 (4)	O1—Cd1—C48ⁱⁱ	161.00 (8)
C14—C17—C14'	38.7 (3)	O1—Cd1—O3ⁱⁱ	170.89 (8)
C17—C18—H18	118.8	O2—Cd1—C48ⁱⁱ	108.48 (8)
C17—C18—C19	122.4 (3)	O2—Cd1—O1	53.98 (7)
C19—C18—H18	118.8	O2—Cd1—O3ⁱⁱ	135.13 (7)
C18—C19—C23	120.9 (2)	O3ⁱⁱ—Cd1—C48ⁱⁱ	27.49 (9)
C20—C19—C18	116.7 (2)	O4ⁱⁱ—Cd1—C48ⁱⁱ	27.21 (9)
C20—C19—C23	122.4 (2)	O4ⁱⁱ—Cd1—O1	133.84 (7)
C19—C20—H20	118.4	O4ⁱⁱ—Cd1—O2	82.19 (7)
C19—C20—C21	123.2 (2)	O4ⁱⁱ—Cd1—O3ⁱⁱ	54.68 (8)
C21—C20—H20	118.4	O7—Cd1—C48ⁱⁱ	93.53 (9)
C20—C21—C22	118.6 (2)	O7—Cd1—O1	80.59 (9)
C20—C21—C30	118.7 (2)	O7—Cd1—O2	90.81 (9)
C22—C21—C30	122.5 (2)	O7—Cd1—O3ⁱⁱ	97.92 (9)
C17—C22—N1	120.7 (2)	O7—Cd1—O4ⁱⁱ	87.00 (9)
C21—C22—N1	120.7 (2)	O8—Cd1—C48ⁱⁱ	114.10 (10)
C21—C22—C17	118.6 (2)	O8—Cd1—O1	83.95 (9)
C24—C23—C19	120.0 (2)	O8—Cd1—O2	137.38 (9)
C24—C23—C28	117.9 (2)	O8—Cd1—O3ⁱⁱ	87.03 (10)
C28—C23—C19	122.0 (2)	O8—Cd1—O4ⁱⁱ	140.21 (10)
C23—C24—H24	119.3	O8—Cd1—O7	88.64 (12)
C25—C24—C23	121.5 (3)	O9—Cd1—C48ⁱⁱ	94.74 (10)
C25—C24—H24	119.3	O9—Cd1—O1	92.67 (9)
C24—C25—H25	119.9	O9—Cd1—O2	90.12 (10)
C24—C25—C26	120.2 (3)	O9—Cd1—O3ⁱⁱ	87.77 (10)
C26—C25—H25	119.9	O9—Cd1—O4ⁱⁱ	102.07 (11)
C25—C26—C29	121.2 (3)	O9—Cd1—O7	170.91 (10)
C27—C26—C25	119.0 (2)	O9—Cd1—O8	84.58 (13)
C27—C26—C29	119.7 (3)	C1—O1—Cd1	92.36 (16)
C26—C27—H27	119.8	C1—O2—Cd1	93.35 (17)
C28—C27—C26	120.5 (2)	C48—O3—Cd1ⁱ	90.11 (17)
C28—C27—H27	119.8	C48—O4—Cd1ⁱ	94.83 (19)
C23—C28—H28	119.6	C29—O5—H5	109.5
C27—C28—C23	120.8 (2)	Cd1—O7—H7A	111.4
C27—C28—H28	119.6	Cd1—O7—H7B	110.8
O5—C29—C26	112.2 (3)	H7A—O7—H7B	107.6
O6—C29—C26	124.3 (3)	Cd1—O8—H8A	118.4
O6—C29—O5	123.5 (3)	Cd1—O8—H8B	112.7
C21—C30—C31	107.4 (2)	H8A—O8—H8B	126.8
C21—C30—C32	110.5 (2)	Cd1—O9—H9A	118.5
C32—C30—C31	110.3 (3)	Cd1—O9—H9B	110.6
C33—C30—C21	111.1 (2)	H9A—O9—H9B	114.5
C33—C30—C31	108.1 (2)	C10—C14—C17	106.4 (3)
C33—C30—C32	109.3 (2)	C10—C14—C15	116.5 (4)
C30—C31—H31A	109.5	C10—C14—C16	103.8 (5)
C30—C31—H31B	109.5	C17—C14—C16	103.5 (5)
C30—C31—H31C	109.5	C15—C14—C17	116.2 (5)
H31A—C31—H31B	109.5	C15—C14—C16	109.1 (6)
H31A—C31—H31C	109.5	C17—C14'—C10	99.9 (4)
H31B—C31—H31C	109.5	C15'—C14'—C10	116.7 (5)
C30—C32—H32A	109.5	C15'—C14'—C17	115.7 (6)
C30—C32—H32B	109.5	C16'—C14'—C10	106.8 (8)
C30—C32—H32C	109.5	C16'—C14'—C17	106.1 (7)
H32A—C32—H32B	109.5	C16'—C14'—C15'	110.6 (8)
H32A—C32—H32C	109.5	C14'—C15'—H15D	109.5
H32B—C32—H32C	109.5	C14'—C15'—H15E	109.5
C34—C33—C30	117.5 (2)	C14'—C15'—H15F	109.5
C34—C33—C38	119.4 (2)	H15D—C15'—H15E	109.5
C38—C33—C30	123.1 (2)	H15D—C15'—H15F	109.5
C33—C34—H34	118.3	H15E—C15'—H15F	109.5
C35—C34—C33	123.4 (2)	C14'—C16'—H16D	109.5
C35—C34—H34	118.3	C14'—C16'—H16E	109.5
C34—C35—C36	116.0 (2)	C14'—C16'—H16F	109.5
C34—C35—C42	121.0 (2)	H16D—C16'—H16E	109.5
C36—C35—C42	122.9 (2)	H16D—C16'—H16F	109.5
C35—C36—H36	118.4	H16E—C16'—H16F	109.5
C37—C36—C35	123.1 (2)

C1—C2—C3—C4	−173.7 (3)	C26—C27—C28—C23	0.1 (4)
C1—C2—C7—C6	174.6 (3)	C27—C26—C29—O5	−178.4 (3)
C2—C1—O1—Cd1	−177.7 (2)	C27—C26—C29—O6	0.7 (5)
C2—C1—O2—Cd1	177.7 (2)	C28—C23—C24—C25	−2.6 (4)
C2—C3—C4—C5	−0.2 (5)	C29—C26—C27—C28	174.1 (3)
C3—C2—C7—C6	−2.5 (5)	C30—C21—C22—N1	11.6 (4)
C3—C4—C5—C6	−4.0 (5)	C30—C21—C22—C17	−168.5 (3)
C3—C4—C5—C8	171.7 (3)	C30—C33—C34—C35	179.4 (3)
C4—C5—C6—C7	5.0 (4)	C30—C33—C38—N1	3.4 (4)
C4—C5—C8—C9	−37.1 (4)	C30—C33—C38—C37	−177.4 (2)
C4—C5—C8—C13	144.3 (3)	C31—C30—C33—C34	68.2 (3)
C5—C6—C7—C2	−1.8 (5)	C31—C30—C33—C38	−109.6 (3)
C5—C8—C9—C10	−178.2 (3)	C32—C30—C33—C34	−52.0 (3)
C5—C8—C13—C12	179.9 (3)	C32—C30—C33—C38	130.2 (3)
C6—C5—C8—C9	138.4 (3)	C33—C34—C35—C36	−1.4 (4)
C6—C5—C8—C13	−40.2 (4)	C33—C34—C35—C42	175.9 (3)
C7—C2—C3—C4	3.4 (5)	C34—C33—C38—N1	−174.3 (2)
C8—C5—C6—C7	−170.6 (3)	C34—C33—C38—C37	4.8 (4)
C8—C9—C10—C11	−1.9 (6)	C34—C35—C36—C37	3.6 (4)
C8—C9—C10—C14	−166.5 (4)	C34—C35—C42—C43	24.8 (4)
C8—C9—C10—C14'	151.1 (5)	C34—C35—C42—C47	−151.3 (3)
C9—C8—C13—C12	1.3 (4)	C35—C36—C37—C38	−1.6 (4)
C9—C10—C11—C12	1.6 (6)	C35—C36—C37—C39	−178.3 (3)
C9—C10—C11—N1	−179.4 (3)	C35—C42—C43—C44	−172.5 (3)
C9—C10—C14—C17	−179.2 (4)	C35—C42—C47—C46	173.8 (3)
C9—C10—C14—C15	49.5 (6)	C36—C35—C42—C43	−158.1 (3)
C9—C10—C14—C16	−70.4 (6)	C36—C35—C42—C47	25.9 (4)
C9—C10—C14'—C17	148.7 (4)	C36—C37—C38—N1	176.4 (3)
C9—C10—C14'—C15'	−85.8 (7)	C36—C37—C38—C33	−2.8 (4)
C9—C10—C14'—C16'	38.5 (9)	C36—C37—C39—C12	−169.3 (2)
C10—C11—C12—C13	0.1 (4)	C36—C37—C39—C40	72.6 (3)
C10—C11—C12—C39	−174.0 (3)	C36—C37—C39—C41	−46.4 (3)
C10—C11—N1—C22	8.9 (5)	C38—N1—C22—C17	−178.5 (3)
C10—C11—N1—C38	−177.2 (3)	C38—N1—C22—C21	1.4 (4)
C11—C10—C14—C17	17.1 (7)	C38—C33—C34—C35	−2.8 (4)
C11—C10—C14—C15	−114.1 (5)	C38—C37—C39—C12	14.1 (4)
C11—C10—C14—C16	126.0 (5)	C38—C37—C39—C40	−104.1 (3)
C11—C10—C14'—C17	−56.6 (6)	C38—C37—C39—C41	136.9 (3)
C11—C10—C14'—C15'	68.9 (6)	C39—C12—C13—C8	172.7 (2)
C11—C10—C14'—C16'	−166.9 (6)	C39—C37—C38—N1	−7.0 (4)
C11—C12—C13—C8	−1.6 (4)	C39—C37—C38—C33	173.8 (2)
C11—C12—C39—C37	−14.1 (4)	C42—C35—C36—C37	−173.7 (3)
C11—C12—C39—C40	104.2 (3)	C42—C43—C44—C45	−1.9 (5)
C11—C12—C39—C41	−136.6 (3)	C43—C42—C47—C46	−2.4 (4)
C11—N1—C22—C17	−4.7 (5)	C43—C44—C45—C46	−1.3 (5)
C11—N1—C22—C21	175.3 (3)	C43—C44—C45—C48	176.6 (3)
C11—N1—C38—C33	177.4 (3)	C44—C45—C46—C47	2.7 (5)
C11—N1—C38—C37	−1.8 (4)	C44—C45—C48—Cd1ⁱ	27 (4)
C12—C11—N1—C22	−172.1 (3)	C44—C45—C48—O3	−178.1 (3)
C12—C11—N1—C38	1.7 (4)	C44—C45—C48—O4	0.6 (5)
N1—C11—C12—C13	−178.9 (3)	C45—C46—C47—C42	−0.8 (5)
N1—C11—C12—C39	7.0 (4)	C45—C48—O3—Cd1ⁱ	−178.2 (3)
C13—C8—C9—C10	0.5 (5)	C45—C48—O4—Cd1ⁱ	178.1 (3)
C13—C12—C39—C37	171.8 (2)	C46—C45—C48—Cd1ⁱ	−155 (3)
C13—C12—C39—C40	−69.9 (3)	C46—C45—C48—O3	−0.2 (5)
C13—C12—C39—C41	49.3 (3)	C46—C45—C48—O4	178.5 (3)
C17—C18—C19—C20	5.4 (5)	C47—C42—C43—C44	3.7 (5)
C17—C18—C19—C23	−173.4 (3)	C48—C45—C46—C47	−175.2 (3)
C18—C17—C22—N1	173.0 (3)	C48ⁱⁱ—Cd1—O1—C1	23.8 (4)
C18—C17—C22—C21	−6.9 (5)	C48ⁱⁱ—Cd1—O2—C1	−170.74 (17)
C18—C17—C14—C10	−178.8 (4)	O1—C1—C2—C3	173.2 (3)
C18—C17—C14—C15	−47.3 (6)	O1—C1—C2—C7	−3.8 (4)
C18—C17—C14—C16	72.2 (6)	O1—C1—O2—Cd1	−1.8 (3)
C18—C17—C14'—C10	−147.3 (4)	O1—Cd1—O2—C1	1.00 (16)
C18—C17—C14'—C15'	86.5 (6)	O2—C1—C2—C3	−6.2 (4)
C18—C17—C14'—C16'	−36.5 (10)	O2—C1—C2—C7	176.7 (3)
C18—C19—C20—C21	−5.2 (4)	O2—C1—O1—Cd1	1.8 (3)
C18—C19—C23—C24	34.8 (4)	O2—Cd1—O1—C1	−1.00 (16)
C18—C19—C23—C28	−147.8 (3)	O3—C48—O4—Cd1ⁱ	−3.3 (3)
C19—C20—C21—C22	−1.0 (4)	O3ⁱⁱ—Cd1—O1—C1	178.3 (5)
C19—C20—C21—C30	174.7 (3)	O3ⁱⁱ—Cd1—O2—C1	−178.84 (16)
C19—C23—C24—C25	174.8 (3)	O4—C48—O3—Cd1ⁱ	3.1 (3)
C19—C23—C28—C27	−175.0 (3)	O4ⁱⁱ—Cd1—O1—C1	20.4 (2)
C20—C19—C23—C24	−143.9 (3)	O4ⁱⁱ—Cd1—O2—C1	−163.60 (18)
C20—C19—C23—C28	33.5 (4)	O7—Cd1—O1—C1	96.94 (19)
C20—C21—C22—N1	−172.9 (3)	O7—Cd1—O2—C1	−76.72 (18)
C20—C21—C22—C17	7.0 (4)	O8—Cd1—O1—C1	−173.5 (2)
C20—C21—C30—C31	−72.9 (3)	O8—Cd1—O2—C1	12.1 (3)
C20—C21—C30—C32	47.5 (3)	O9—Cd1—O1—C1	−89.20 (19)
C20—C21—C30—C33	169.0 (2)	O9—Cd1—O2—C1	94.22 (18)
C21—C30—C33—C34	−174.2 (2)	C14—C10—C11—C12	164.2 (4)
C21—C30—C33—C38	8.1 (4)	C14—C10—C11—N1	−16.8 (6)
C22—N1—C38—C33	−8.8 (4)	C14—C10—C14'—C17	60.8 (5)
C22—N1—C38—C37	172.1 (3)	C14—C10—C14'—C15'	−173.7 (8)
C22—C17—C18—C19	0.6 (6)	C14—C10—C14'—C16'	−49.5 (7)
C22—C17—C14—C10	−12.7 (7)	C14—C17—C18—C19	167.5 (4)
C22—C17—C14—C15	118.8 (5)	C14—C17—C22—N1	7.8 (6)
C22—C17—C14—C16	−121.8 (6)	C14—C17—C22—C21	−172.2 (4)
C22—C17—C14'—C10	60.5 (6)	C14—C17—C14'—C10	−58.8 (5)
C22—C17—C14'—C15'	−65.7 (6)	C14—C17—C14'—C15'	174.9 (7)
C22—C17—C14'—C16'	171.3 (7)	C14—C17—C14'—C16'	51.9 (8)
C22—C21—C30—C31	102.6 (3)	C14'—C10—C11—C12	−153.5 (4)
C22—C21—C30—C32	−137.0 (3)	C14'—C10—C11—N1	25.5 (5)
C22—C21—C30—C33	−15.5 (4)	C14'—C10—C14—C17	−67.1 (5)
C23—C19—C20—C21	173.6 (2)	C14'—C10—C14—C15	161.6 (7)
C23—C24—C25—C26	0.3 (5)	C14'—C10—C14—C16	41.8 (6)
C24—C23—C28—C27	2.4 (4)	C14'—C17—C18—C19	−149.6 (5)
C24—C25—C26—C27	2.2 (5)	C14'—C17—C22—N1	−34.2 (5)
C24—C25—C26—C29	−174.3 (3)	C14'—C17—C22—C21	145.9 (4)
C25—C26—C27—C28	−2.5 (4)	C14'—C17—C14—C10	69.1 (5)
C25—C26—C29—O5	−1.9 (5)	C14'—C17—C14—C15	−159.4 (7)
C25—C26—C29—O6	177.1 (4)	C14'—C17—C14—C16	−40.0 (6)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5···O1ⁱⁱⁱ	0.82	1.79	2.539 (3)	151
O7—H7A···O4^iv	0.82	2.05	2.875 (3)	163

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

Poly[[µ₃-4,4',4''-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoato](µ₃-hydroxido)dizinc(II)] (II) top

Crystal data top

[Zn₂(C₄₈H₃₆NO₆)(OH)]	F(000) = 1792
M_r = 870.53	D_x = 1.218 Mg m⁻³
Monoclinic, P2₁/c	Cu Kα radiation, λ = 1.54184 Å
a = 6.16863 (14) Å	Cell parameters from 7737 reflections
b = 34.8853 (8) Å	θ = 8.5–70.9°
c = 22.0643 (4) Å	µ = 1.62 mm⁻¹
β = 91.825 (2)°	T = 150 K
V = 4745.71 (18) Å³	Block, clear light yellow
Z = 4	0.31 × 0.12 × 0.09 mm

Data collection top

Rigaku OD SuperNova Dual source diffractometer with an Eos detector	9014 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	7305 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.050
Detector resolution: 16.0793 pixels mm^-1	θ_max = 71.0°, θ_min = 3.2°
ω scans	h = −7→7
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2019)	k = −31→42
T_min = 0.060, T_max = 1.000	l = −27→26
17832 measured reflections

Refinement top

Refinement on F²	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.061	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.185	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ²(F_o²) + (0.1183P)²] where P = (F_o² + 2F_c²)/3
9014 reflections	(Δ/σ)_max = 0.002
529 parameters	Δρ_max = 1.38 e Å⁻³
0 restraints	Δρ_min = −1.04 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O5	−0.2389 (4)	0.53466 (7)	0.10289 (9)	0.0284 (5)
O6	0.0003 (3)	0.55803 (7)	0.03802 (9)	0.0249 (5)
O4	0.5598 (4)	0.51746 (7)	0.85079 (10)	0.0320 (5)
O3	0.8889 (5)	0.54039 (10)	0.87882 (12)	0.0547 (8)
Zn1	1.41480 (6)	0.992059 (11)	0.431237 (16)	0.02161 (14)
Zn2	1.83866 (8)	0.953611 (12)	0.463739 (18)	0.02984 (15)
O7	1.6954 (4)	1.00249 (6)	0.48016 (9)	0.0246 (4)
H7	1.7753	1.0249	0.4662	0.030*
O1	1.2973 (5)	0.93779 (7)	0.43183 (11)	0.0403 (6)
N1	0.9460 (4)	0.63645 (7)	0.42814 (10)	0.0210 (5)
O2	1.6126 (6)	0.91476 (8)	0.46837 (16)	0.0688 (11)
C18	0.9557 (5)	0.61499 (8)	0.48274 (12)	0.0194 (6)
C38	0.7993 (5)	0.62387 (9)	0.38080 (12)	0.0219 (6)
C42	0.0770 (5)	0.56465 (9)	0.14240 (13)	0.0236 (6)
C11	1.0039 (5)	0.67581 (9)	0.43123 (13)	0.0239 (6)
C19	0.8539 (5)	0.57896 (9)	0.48638 (12)	0.0213 (6)
C45	−0.0671 (5)	0.55158 (9)	0.09154 (13)	0.0218 (6)
C33	0.7222 (5)	0.58592 (9)	0.38051 (12)	0.0222 (6)
C17	1.0683 (5)	0.62923 (8)	0.53384 (12)	0.0221 (6)
C37	0.7317 (5)	0.64906 (9)	0.33467 (13)	0.0280 (7)
C23	0.8721 (5)	0.56391 (9)	0.65707 (13)	0.0266 (6)
C12	1.1389 (5)	0.68898 (9)	0.48001 (13)	0.0240 (6)
C41	0.0235 (6)	0.55760 (11)	0.20188 (14)	0.0339 (8)
H41	−0.1067	0.5456	0.2103	0.041*
C35	0.5106 (5)	0.59868 (9)	0.28776 (13)	0.0277 (7)
C8	1.1239 (5)	0.75386 (9)	0.43964 (15)	0.0302 (7)
C29	0.7402 (6)	0.53172 (10)	0.84004 (14)	0.0310 (7)
C20	0.8282 (5)	0.56274 (9)	0.54332 (13)	0.0225 (6)
H20	0.7529	0.5398	0.5461	0.027*
C22	1.0401 (5)	0.61199 (10)	0.58992 (13)	0.0275 (7)
H22	1.1095	0.6224	0.6242	0.033*
C46	0.7950 (7)	0.69100 (10)	0.33205 (15)	0.0389 (9)
C34	0.5754 (5)	0.57433 (9)	0.33474 (13)	0.0260 (6)
H34	0.5193	0.5496	0.3357	0.031*
C36	0.5927 (6)	0.63551 (10)	0.28846 (14)	0.0302 (7)
H36	0.5536	0.6520	0.2568	0.036*
C30	0.8068 (5)	0.55736 (9)	0.42798 (13)	0.0230 (6)
C14	1.2367 (5)	0.66042 (9)	0.52480 (14)	0.0255 (6)
C13	1.1929 (5)	0.72747 (9)	0.48365 (14)	0.0278 (6)
H13	1.2780	0.7360	0.5165	0.033*
C10	0.9363 (5)	0.70207 (9)	0.38668 (14)	0.0287 (7)
C39	0.3604 (5)	0.58626 (9)	0.23775 (13)	0.0269 (6)
C21	0.9109 (5)	0.57959 (10)	0.59621 (13)	0.0268 (7)
C26	0.7902 (6)	0.53998 (10)	0.77545 (14)	0.0303 (7)
C25	0.6318 (5)	0.53648 (10)	0.72976 (14)	0.0302 (7)
H25	0.4979	0.5259	0.7384	0.036*
C28	1.0345 (5)	0.56494 (11)	0.70275 (15)	0.0343 (8)
H28	1.1725	0.5734	0.6934	0.041*
C5	1.1931 (6)	0.79467 (10)	0.44325 (16)	0.0343 (7)
C9	0.9978 (6)	0.74040 (10)	0.39176 (15)	0.0347 (8)
H9	0.9518	0.7575	0.3617	0.042*
C24	0.6713 (5)	0.54861 (9)	0.67128 (13)	0.0271 (7)
H24	0.5627	0.5465	0.6413	0.032*
C44	0.4120 (5)	0.59317 (10)	0.17786 (14)	0.0307 (7)
H44	0.5419	0.6053	0.1696	0.037*
C40	0.1641 (6)	0.56850 (11)	0.24849 (14)	0.0359 (8)
H40	0.1263	0.5638	0.2883	0.043*
C2	1.3329 (7)	0.87085 (10)	0.44786 (16)	0.0380 (8)
C43	0.2751 (5)	0.58239 (10)	0.13085 (14)	0.0290 (7)
H43	0.3139	0.5869	0.0911	0.035*
C3	1.1286 (6)	0.86198 (10)	0.42440 (16)	0.0356 (8)
H3	1.0374	0.8814	0.4099	0.043*
C31	1.0246 (6)	0.54131 (10)	0.40733 (15)	0.0342 (8)
H31A	1.1243	0.5620	0.4017	0.051*
H31B	1.0024	0.5277	0.3698	0.051*
H31C	1.0830	0.5241	0.4376	0.051*
C27	0.9947 (6)	0.55372 (12)	0.76133 (15)	0.0349 (8)
H27	1.1039	0.5553	0.7913	0.042*
C32	0.6540 (7)	0.52372 (10)	0.43644 (15)	0.0392 (9)
H32A	0.7205	0.5055	0.4639	0.059*
H32B	0.6241	0.5116	0.3980	0.059*
H32C	0.5210	0.5328	0.4528	0.059*
C7	1.4689 (7)	0.84137 (11)	0.4682 (2)	0.0497 (11)
H7A	1.6085	0.8470	0.4827	0.060*
C15	1.4322 (6)	0.64174 (11)	0.49530 (19)	0.0420 (9)
H15A	1.4895	0.6219	0.5213	0.063*
H15B	1.5420	0.6607	0.4893	0.063*
H15C	1.3874	0.6309	0.4569	0.063*
C1	1.4183 (7)	0.91133 (11)	0.44974 (16)	0.0427 (9)
C16	1.3159 (7)	0.67880 (11)	0.58469 (16)	0.0418 (9)
H16A	1.1952	0.6900	0.6046	0.063*
H16B	1.4208	0.6983	0.5766	0.063*
H16C	1.3813	0.6596	0.6104	0.063*
C4	1.0598 (6)	0.82423 (10)	0.42246 (16)	0.0352 (8)
H4	0.9215	0.8186	0.4069	0.042*
C6	1.3977 (6)	0.80383 (11)	0.46695 (19)	0.0444 (9)
H6	1.4878	0.7845	0.4822	0.053*
C47	0.9188 (10)	0.69822 (15)	0.27514 (17)	0.0760 (19)
H47A	1.0437	0.6818	0.2748	0.114*
H47B	0.9644	0.7245	0.2742	0.114*
H47C	0.8268	0.6929	0.2402	0.114*
C48	0.5831 (8)	0.71555 (12)	0.3326 (2)	0.0661 (15)
H48A	0.5029	0.7122	0.2950	0.099*
H48B	0.6202	0.7421	0.3376	0.099*
H48C	0.4960	0.7075	0.3656	0.099*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O5	0.0349 (11)	0.0324 (12)	0.0184 (10)	−0.0086 (9)	0.0107 (8)	−0.0092 (9)
O6	0.0299 (10)	0.0351 (12)	0.0102 (9)	−0.0025 (9)	0.0065 (8)	−0.0035 (8)
O4	0.0422 (13)	0.0400 (13)	0.0142 (10)	−0.0059 (10)	0.0071 (9)	0.0081 (9)
O3	0.0495 (15)	0.093 (2)	0.0213 (12)	−0.0292 (16)	0.0037 (11)	0.0126 (14)
Zn1	0.0356 (2)	0.0196 (2)	0.0100 (2)	0.00006 (15)	0.00574 (16)	−0.00037 (14)
Zn2	0.0496 (3)	0.0256 (3)	0.0141 (2)	−0.00058 (18)	−0.00301 (19)	−0.00036 (16)
O7	0.0410 (12)	0.0222 (10)	0.0110 (9)	−0.0050 (9)	0.0046 (8)	0.0014 (8)
O1	0.0759 (18)	0.0205 (12)	0.0243 (12)	−0.0129 (12)	−0.0005 (12)	0.0004 (9)
N1	0.0324 (12)	0.0203 (13)	0.0107 (10)	−0.0078 (10)	0.0063 (9)	0.0040 (9)
O2	0.087 (2)	0.0338 (16)	0.083 (2)	−0.0355 (16)	−0.043 (2)	0.0213 (16)
C18	0.0296 (14)	0.0185 (14)	0.0105 (12)	−0.0007 (11)	0.0077 (10)	0.0027 (10)
C38	0.0329 (15)	0.0228 (15)	0.0105 (12)	−0.0067 (12)	0.0064 (11)	0.0002 (11)
C42	0.0378 (16)	0.0203 (14)	0.0133 (13)	−0.0027 (12)	0.0087 (11)	−0.0015 (11)
C11	0.0330 (15)	0.0198 (15)	0.0193 (14)	−0.0031 (12)	0.0081 (12)	0.0015 (11)
C19	0.0305 (14)	0.0235 (15)	0.0103 (12)	−0.0004 (12)	0.0082 (10)	0.0023 (11)
C45	0.0269 (14)	0.0263 (15)	0.0125 (12)	0.0024 (12)	0.0086 (11)	−0.0026 (11)
C33	0.0343 (15)	0.0225 (15)	0.0103 (12)	−0.0063 (12)	0.0074 (11)	0.0030 (11)
C17	0.0338 (15)	0.0194 (14)	0.0134 (13)	−0.0044 (12)	0.0075 (11)	−0.0001 (11)
C37	0.0431 (17)	0.0252 (16)	0.0160 (13)	−0.0108 (14)	0.0050 (12)	0.0029 (12)
C23	0.0415 (17)	0.0258 (16)	0.0129 (13)	−0.0025 (13)	0.0087 (12)	0.0021 (12)
C12	0.0306 (14)	0.0232 (15)	0.0186 (14)	−0.0035 (12)	0.0069 (11)	0.0029 (12)
C41	0.0471 (19)	0.040 (2)	0.0147 (14)	−0.0153 (16)	0.0083 (13)	0.0015 (13)
C35	0.0420 (17)	0.0253 (16)	0.0162 (13)	−0.0080 (13)	0.0058 (12)	−0.0003 (12)
C8	0.0393 (17)	0.0208 (16)	0.0307 (16)	−0.0035 (13)	0.0039 (13)	0.0034 (13)
C29	0.0419 (18)	0.0315 (18)	0.0203 (15)	−0.0074 (14)	0.0109 (13)	0.0050 (13)
C20	0.0328 (15)	0.0207 (15)	0.0145 (13)	−0.0044 (12)	0.0093 (11)	0.0048 (11)
C22	0.0405 (17)	0.0305 (17)	0.0116 (13)	−0.0056 (14)	0.0045 (12)	−0.0003 (12)
C46	0.067 (2)	0.0283 (18)	0.0209 (16)	−0.0174 (17)	−0.0097 (16)	0.0080 (13)
C34	0.0393 (16)	0.0231 (15)	0.0162 (14)	−0.0087 (13)	0.0090 (12)	0.0009 (12)
C36	0.0493 (19)	0.0263 (17)	0.0151 (13)	−0.0077 (14)	−0.0003 (13)	0.0067 (12)
C30	0.0361 (15)	0.0197 (14)	0.0137 (13)	−0.0044 (12)	0.0060 (11)	0.0009 (11)
C14	0.0359 (15)	0.0206 (15)	0.0201 (14)	−0.0052 (12)	0.0040 (12)	0.0026 (12)
C13	0.0347 (15)	0.0242 (16)	0.0246 (15)	−0.0044 (13)	0.0020 (12)	−0.0008 (13)
C10	0.0442 (18)	0.0213 (15)	0.0209 (15)	−0.0086 (13)	0.0034 (13)	0.0033 (12)
C39	0.0399 (16)	0.0260 (16)	0.0149 (13)	−0.0028 (13)	0.0041 (12)	−0.0007 (12)
C21	0.0363 (16)	0.0313 (17)	0.0134 (13)	−0.0009 (13)	0.0096 (11)	0.0038 (12)
C26	0.0413 (18)	0.0321 (17)	0.0180 (15)	−0.0022 (14)	0.0093 (13)	0.0037 (13)
C25	0.0399 (17)	0.0307 (17)	0.0210 (15)	−0.0090 (14)	0.0140 (13)	0.0036 (13)
C28	0.0354 (16)	0.048 (2)	0.0201 (15)	−0.0077 (15)	0.0119 (13)	0.0114 (15)
C5	0.0464 (19)	0.0247 (17)	0.0316 (17)	−0.0031 (14)	−0.0027 (14)	0.0016 (14)
C9	0.053 (2)	0.0223 (16)	0.0283 (17)	−0.0044 (15)	−0.0016 (15)	0.0060 (13)
C24	0.0369 (16)	0.0310 (17)	0.0137 (14)	−0.0066 (13)	0.0071 (12)	0.0015 (12)
C44	0.0386 (17)	0.0378 (19)	0.0161 (14)	−0.0125 (14)	0.0071 (12)	0.0003 (13)
C40	0.051 (2)	0.045 (2)	0.0118 (14)	−0.0200 (17)	0.0078 (13)	0.0013 (13)
C2	0.062 (2)	0.0215 (17)	0.0296 (17)	−0.0109 (16)	−0.0066 (16)	0.0028 (14)
C43	0.0338 (16)	0.0371 (18)	0.0164 (14)	−0.0064 (14)	0.0085 (12)	−0.0015 (13)
C3	0.050 (2)	0.0231 (17)	0.0336 (18)	0.0043 (15)	0.0021 (15)	0.0001 (14)
C31	0.0482 (19)	0.0313 (18)	0.0238 (16)	0.0084 (15)	0.0119 (14)	−0.0017 (13)
C27	0.0356 (17)	0.052 (2)	0.0173 (15)	−0.0053 (15)	0.0046 (13)	0.0105 (15)
C32	0.063 (2)	0.0325 (19)	0.0218 (15)	−0.0200 (17)	−0.0045 (15)	0.0097 (14)
C7	0.059 (2)	0.031 (2)	0.058 (3)	−0.0156 (18)	−0.022 (2)	0.0101 (18)
C15	0.0369 (18)	0.035 (2)	0.055 (2)	0.0012 (15)	0.0118 (17)	0.0142 (18)
C1	0.080 (3)	0.0265 (19)	0.0208 (16)	−0.0157 (19)	−0.0045 (17)	0.0026 (14)
C16	0.064 (2)	0.0338 (19)	0.0275 (17)	−0.0204 (17)	−0.0065 (16)	0.0041 (15)
C4	0.0423 (18)	0.0252 (17)	0.0380 (19)	−0.0022 (14)	0.0006 (15)	−0.0025 (14)
C6	0.049 (2)	0.0260 (18)	0.057 (2)	−0.0089 (16)	−0.0143 (18)	0.0114 (17)
C47	0.142 (5)	0.069 (3)	0.0171 (17)	−0.072 (3)	0.003 (2)	0.0083 (19)
C48	0.083 (3)	0.031 (2)	0.082 (4)	−0.001 (2)	−0.043 (3)	−0.002 (2)

Geometric parameters (Å, º) top

O5—Zn1ⁱ	1.975 (2)	C22—H22	0.9300
O5—C45	1.246 (4)	C22—C21	1.392 (5)
O6—Zn2ⁱⁱ	1.934 (2)	C46—C10	1.515 (4)
O6—C45	1.284 (3)	C46—C47	1.511 (5)
O4—Zn1ⁱⁱⁱ	2.040 (2)	C46—C48	1.563 (6)
O4—C29	1.249 (4)	C34—H34	0.9300
O3—Zn2ⁱⁱⁱ	1.920 (3)	C36—H36	0.9300
O3—C29	1.271 (4)	C30—C31	1.538 (4)
Zn1—O5^iv	1.975 (2)	C30—C32	1.520 (4)
Zn1—O4^v	2.040 (2)	C14—C15	1.534 (5)
Zn1—Zn2	3.0050 (6)	C14—C16	1.535 (4)
Zn1—O7^vi	2.099 (2)	C13—H13	0.9300
Zn1—O7	2.043 (2)	C10—C9	1.394 (5)
Zn1—O1	2.027 (2)	C39—C44	1.390 (4)
Zn2—O6^vii	1.934 (2)	C39—C40	1.387 (4)
Zn2—O3^v	1.920 (3)	C26—C25	1.387 (5)
Zn2—O7	1.959 (2)	C26—C27	1.394 (5)
Zn2—O2	1.950 (3)	C25—H25	0.9300
O7—Zn1^vi	2.099 (2)	C25—C24	1.387 (4)
O7—H7	0.9803	C28—H28	0.9300
O1—C1	1.243 (5)	C28—C27	1.380 (4)
N1—C18	1.418 (3)	C5—C4	1.388 (5)
N1—C38	1.429 (4)	C5—C6	1.388 (5)
N1—C11	1.420 (4)	C9—H9	0.9300
O2—C1	1.260 (5)	C24—H24	0.9300
C18—C19	1.408 (4)	C44—H44	0.9300
C18—C17	1.397 (4)	C44—C43	1.369 (4)
C38—C33	1.407 (4)	C40—H40	0.9300
C38—C37	1.398 (4)	C2—C3	1.382 (5)
C42—C45	1.481 (4)	C2—C7	1.392 (5)
C42—C41	1.386 (4)	C2—C1	1.508 (5)
C42—C43	1.401 (4)	C43—H43	0.9300
C11—C12	1.416 (4)	C3—H3	0.9300
C11—C10	1.398 (4)	C3—C4	1.384 (5)
C19—C20	1.391 (4)	C31—H31A	0.9600
C19—C30	1.513 (4)	C31—H31B	0.9600
C33—C34	1.395 (4)	C31—H31C	0.9600
C33—C30	1.525 (4)	C27—H27	0.9300
C17—C22	1.392 (4)	C32—H32A	0.9600
C17—C14	1.522 (4)	C32—H32B	0.9600
C37—C46	1.516 (4)	C32—H32C	0.9600
C37—C36	1.394 (4)	C7—H7A	0.9300
C23—C21	1.476 (4)	C7—C6	1.381 (5)
C23—C28	1.399 (5)	C15—H15A	0.9600
C23—C24	1.394 (4)	C15—H15B	0.9600
C12—C14	1.515 (4)	C15—H15C	0.9600
C12—C13	1.385 (4)	C16—H16A	0.9600
C41—H41	0.9300	C16—H16B	0.9600
C41—C40	1.377 (5)	C16—H16C	0.9600
C35—C34	1.389 (4)	C4—H4	0.9300
C35—C36	1.381 (4)	C6—H6	0.9300
C35—C39	1.483 (4)	C47—H47A	0.9600
C8—C13	1.395 (4)	C47—H47B	0.9600
C8—C5	1.488 (4)	C47—H47C	0.9600
C8—C9	1.375 (5)	C48—H48A	0.9600
C29—C26	1.496 (4)	C48—H48B	0.9600
C20—H20	0.9300	C48—H48C	0.9600
C20—C21	1.389 (4)

C45—O5—Zn1ⁱ	137.78 (19)	C33—C30—C31	108.5 (2)
C45—O6—Zn2ⁱⁱ	124.7 (2)	C32—C30—C33	112.9 (3)
C29—O4—Zn1ⁱⁱⁱ	130.4 (2)	C32—C30—C31	107.8 (3)
C29—O3—Zn2ⁱⁱⁱ	123.2 (2)	C17—C14—C15	107.5 (3)
O5^iv—Zn1—O4^v	92.37 (9)	C17—C14—C16	112.7 (3)
O5^iv—Zn1—Zn2	152.88 (7)	C12—C14—C17	107.2 (2)
O5^iv—Zn1—O7^vi	95.54 (9)	C12—C14—C15	107.7 (3)
O5^iv—Zn1—O7	120.89 (10)	C12—C14—C16	113.3 (3)
O5^iv—Zn1—O1	120.87 (11)	C15—C14—C16	108.0 (3)
O4^v—Zn1—Zn2	74.51 (7)	C12—C13—C8	122.1 (3)
O4^v—Zn1—O7^vi	171.58 (9)	C12—C13—H13	118.9
O4^v—Zn1—O7	95.81 (9)	C8—C13—H13	118.9
O7^vi—Zn1—Zn2	97.09 (6)	C11—C10—C46	123.0 (3)
O7—Zn1—Zn2	40.30 (6)	C9—C10—C11	119.9 (3)
O7—Zn1—O7^vi	77.64 (10)	C9—C10—C46	117.2 (3)
O1—Zn1—O4^v	91.16 (10)	C44—C39—C35	120.0 (3)
O1—Zn1—Zn2	83.69 (9)	C40—C39—C35	122.1 (3)
O1—Zn1—O7^vi	87.26 (9)	C40—C39—C44	117.9 (3)
O1—Zn1—O7	117.37 (10)	C20—C21—C23	122.8 (3)
O6^vii—Zn2—Zn1	135.81 (6)	C20—C21—C22	117.1 (3)
O6^vii—Zn2—O7	104.43 (9)	C22—C21—C23	120.1 (3)
O6^vii—Zn2—O2	99.20 (11)	C25—C26—C29	120.9 (3)
O3^v—Zn2—O6^vii	139.01 (11)	C25—C26—C27	119.3 (3)
O3^v—Zn2—Zn1	83.38 (8)	C27—C26—C29	119.6 (3)
O3^v—Zn2—O7	99.98 (11)	C26—C25—H25	119.7
O3^v—Zn2—O2	105.36 (16)	C24—C25—C26	120.6 (3)
O7—Zn2—Zn1	42.42 (7)	C24—C25—H25	119.7
O2—Zn2—Zn1	72.80 (10)	C23—C28—H28	119.2
O2—Zn2—O7	105.52 (14)	C27—C28—C23	121.5 (3)
Zn1—O7—Zn1^vi	102.36 (10)	C27—C28—H28	119.2
Zn1^vi—O7—H7	113.7	C4—C5—C8	121.8 (3)
Zn1—O7—H7	113.7	C6—C5—C8	119.8 (3)
Zn2—O7—Zn1^vi	114.36 (10)	C6—C5—C4	118.4 (3)
Zn2—O7—Zn1	97.28 (9)	C8—C9—C10	122.4 (3)
Zn2—O7—H7	113.7	C8—C9—H9	118.8
C1—O1—Zn1	118.9 (3)	C10—C9—H9	118.8
C18—N1—C38	117.9 (2)	C23—C24—H24	119.7
C18—N1—C11	117.8 (2)	C25—C24—C23	120.6 (3)
C11—N1—C38	119.0 (2)	C25—C24—H24	119.7
C1—O2—Zn2	136.3 (3)	C39—C44—H44	119.4
C19—C18—N1	120.8 (3)	C43—C44—C39	121.2 (3)
C17—C18—N1	120.3 (3)	C43—C44—H44	119.4
C17—C18—C19	118.9 (2)	C41—C40—C39	121.9 (3)
C33—C38—N1	119.9 (3)	C41—C40—H40	119.1
C37—C38—N1	120.4 (3)	C39—C40—H40	119.1
C37—C38—C33	119.7 (3)	C3—C2—C7	119.2 (3)
C41—C42—C45	120.5 (3)	C3—C2—C1	122.3 (3)
C41—C42—C43	119.1 (3)	C7—C2—C1	118.5 (4)
C43—C42—C45	120.3 (3)	C42—C43—H43	119.9
C12—C11—N1	119.4 (3)	C44—C43—C42	120.3 (3)
C10—C11—N1	122.1 (3)	C44—C43—H43	119.9
C10—C11—C12	118.5 (3)	C2—C3—H3	120.0
C18—C19—C30	118.0 (2)	C2—C3—C4	120.0 (3)
C20—C19—C18	118.6 (3)	C4—C3—H3	120.0
C20—C19—C30	122.8 (3)	C30—C31—H31A	109.5
O5—C45—O6	124.8 (3)	C30—C31—H31B	109.5
O5—C45—C42	119.2 (3)	C30—C31—H31C	109.5
O6—C45—C42	116.0 (3)	H31A—C31—H31B	109.5
C38—C33—C30	120.2 (3)	H31A—C31—H31C	109.5
C34—C33—C38	119.2 (3)	H31B—C31—H31C	109.5
C34—C33—C30	120.5 (3)	C26—C27—H27	120.1
C18—C17—C14	118.2 (2)	C28—C27—C26	119.7 (3)
C22—C17—C18	119.4 (3)	C28—C27—H27	120.1
C22—C17—C14	122.1 (3)	C30—C32—H32A	109.5
C38—C37—C46	124.3 (3)	C30—C32—H32B	109.5
C36—C37—C38	118.8 (3)	C30—C32—H32C	109.5
C36—C37—C46	116.9 (3)	H32A—C32—H32B	109.5
C28—C23—C21	120.8 (3)	H32A—C32—H32C	109.5
C24—C23—C21	121.2 (3)	H32B—C32—H32C	109.5
C24—C23—C28	118.0 (3)	C2—C7—H7A	119.8
C11—C12—C14	119.6 (3)	C6—C7—C2	120.4 (4)
C13—C12—C11	119.6 (3)	C6—C7—H7A	119.8
C13—C12—C14	120.6 (3)	C14—C15—H15A	109.5
C42—C41—H41	120.2	C14—C15—H15B	109.5
C40—C41—C42	119.7 (3)	C14—C15—H15C	109.5
C40—C41—H41	120.2	H15A—C15—H15B	109.5
C34—C35—C39	122.3 (3)	H15A—C15—H15C	109.5
C36—C35—C34	117.7 (3)	H15B—C15—H15C	109.5
C36—C35—C39	120.0 (3)	O1—C1—O2	126.0 (4)
C13—C8—C5	120.9 (3)	O1—C1—C2	118.7 (4)
C9—C8—C13	117.5 (3)	O2—C1—C2	115.2 (4)
C9—C8—C5	121.5 (3)	C14—C16—H16A	109.5
O4—C29—O3	126.5 (3)	C14—C16—H16B	109.5
O4—C29—C26	118.0 (3)	C14—C16—H16C	109.5
O3—C29—C26	115.4 (3)	H16A—C16—H16B	109.5
C19—C20—H20	118.7	H16A—C16—H16C	109.5
C21—C20—C19	122.5 (3)	H16B—C16—H16C	109.5
C21—C20—H20	118.7	C5—C4—H4	119.4
C17—C22—H22	119.1	C3—C4—C5	121.3 (3)
C17—C22—C21	121.8 (3)	C3—C4—H4	119.4
C21—C22—H22	119.1	C5—C6—H6	119.6
C37—C46—C48	108.2 (3)	C7—C6—C5	120.7 (4)
C10—C46—C37	111.0 (3)	C7—C6—H6	119.6
C10—C46—C48	108.3 (3)	C46—C47—H47A	109.5
C47—C46—C37	109.3 (3)	C46—C47—H47B	109.5
C47—C46—C10	109.0 (3)	C46—C47—H47C	109.5
C47—C46—C48	111.1 (4)	H47A—C47—H47B	109.5
C33—C34—H34	119.1	H47A—C47—H47C	109.5
C35—C34—C33	121.9 (3)	H47B—C47—H47C	109.5
C35—C34—H34	119.1	C46—C48—H48A	109.5
C37—C36—H36	118.6	C46—C48—H48B	109.5
C35—C36—C37	122.7 (3)	C46—C48—H48C	109.5
C35—C36—H36	118.6	H48A—C48—H48B	109.5
C19—C30—C33	108.2 (2)	H48A—C48—H48C	109.5
C19—C30—C31	106.7 (3)	H48B—C48—H48C	109.5
C19—C30—C32	112.5 (3)

O5^iv—Zn1—Zn2—O6^vii	109.29 (18)	C11—C12—C14—C16	−161.6 (3)
O5^iv—Zn1—Zn2—O3^v	−56.83 (18)	C11—C12—C13—C8	−2.0 (5)
O5^iv—Zn1—Zn2—O7	55.85 (17)	C11—C10—C9—C8	−0.2 (5)
O5^iv—Zn1—Zn2—O2	−165.20 (19)	C19—C18—C17—C22	−13.5 (4)
O5^iv—Zn1—O7—Zn1^vi	89.09 (11)	C19—C18—C17—C14	159.9 (3)
O5^iv—Zn1—O7—Zn2	−153.93 (8)	C19—C20—C21—C23	175.9 (3)
O5^iv—Zn1—O1—C1	175.0 (3)	C19—C20—C21—C22	−5.9 (5)
O6^vii—Zn2—O7—Zn1^vi	−37.54 (13)	C45—C42—C41—C40	177.2 (3)
O6^vii—Zn2—O7—Zn1	−144.68 (8)	C45—C42—C43—C44	−177.5 (3)
O6^vii—Zn2—O2—C1	151.7 (5)	C33—C38—C37—C46	176.8 (3)
O4^v—Zn1—Zn2—O6^vii	172.73 (12)	C33—C38—C37—C36	−1.5 (5)
O4^v—Zn1—Zn2—O3^v	6.61 (13)	C17—C18—C19—C20	13.8 (4)
O4^v—Zn1—Zn2—O7	119.29 (12)	C17—C18—C19—C30	−157.7 (3)
O4^v—Zn1—Zn2—O2	−101.76 (14)	C17—C22—C21—C23	−175.4 (3)
O4^v—Zn1—O7—Zn1^vi	−174.63 (10)	C17—C22—C21—C20	6.3 (5)
O4^v—Zn1—O7—Zn2	−57.65 (10)	C37—C38—C33—C34	−1.4 (4)
O4^v—Zn1—O1—C1	81.5 (3)	C37—C38—C33—C30	175.7 (3)
O4—C29—C26—C25	8.0 (5)	C37—C46—C10—C11	2.7 (5)
O4—C29—C26—C27	−176.1 (3)	C37—C46—C10—C9	−176.9 (3)
O3^v—Zn2—O7—Zn1^vi	175.67 (13)	C23—C28—C27—C26	1.8 (6)
O3^v—Zn2—O7—Zn1	68.53 (12)	C12—C11—C10—C46	179.0 (3)
O3^v—Zn2—O2—C1	−61.5 (5)	C12—C11—C10—C9	−1.5 (5)
O3—C29—C26—C25	−171.6 (3)	C41—C42—C45—O5	1.1 (5)
O3—C29—C26—C27	4.3 (5)	C41—C42—C45—O6	−177.3 (3)
Zn1ⁱ—O5—C45—O6	35.2 (5)	C41—C42—C43—C44	−1.1 (5)
Zn1ⁱ—O5—C45—C42	−143.0 (3)	C35—C39—C44—C43	−179.3 (3)
Zn1ⁱⁱⁱ—O4—C29—O3	7.8 (6)	C35—C39—C40—C41	178.9 (3)
Zn1ⁱⁱⁱ—O4—C29—C26	−171.7 (2)	C8—C5—C4—C3	−178.0 (3)
Zn1—Zn2—O7—Zn1^vi	107.14 (13)	C8—C5—C6—C7	177.1 (4)
Zn1—Zn2—O2—C1	16.4 (5)	C29—C26—C25—C24	172.1 (3)
Zn1—O1—C1—O2	0.2 (6)	C29—C26—C27—C28	−173.6 (3)
Zn1—O1—C1—C2	−177.7 (2)	C20—C19—C30—C33	147.1 (3)
Zn2ⁱⁱ—O6—C45—O5	5.1 (4)	C20—C19—C30—C31	−96.3 (3)
Zn2ⁱⁱ—O6—C45—C42	−176.72 (19)	C20—C19—C30—C32	21.7 (4)
Zn2ⁱⁱⁱ—O3—C29—O4	−17.7 (6)	C22—C17—C14—C12	−143.2 (3)
Zn2ⁱⁱⁱ—O3—C29—C26	161.8 (3)	C22—C17—C14—C15	101.1 (4)
Zn2—Zn1—O7—Zn1^vi	−116.98 (12)	C22—C17—C14—C16	−17.8 (4)
Zn2—Zn1—O1—C1	7.2 (3)	C46—C37—C36—C35	−175.4 (3)
Zn2—O2—C1—O1	−16.7 (7)	C46—C10—C9—C8	179.4 (3)
Zn2—O2—C1—C2	161.3 (3)	C34—C33—C30—C19	−149.5 (3)
O7—Zn1—Zn2—O6^vii	53.44 (13)	C34—C33—C30—C31	95.1 (3)
O7^vi—Zn1—Zn2—O6^vii	−7.87 (12)	C34—C33—C30—C32	−24.4 (4)
O7^vi—Zn1—Zn2—O3^v	−173.99 (13)	C34—C35—C36—C37	−1.5 (5)
O7—Zn1—Zn2—O3^v	−112.68 (14)	C34—C35—C39—C44	−130.9 (4)
O7^vi—Zn1—Zn2—O7	−61.31 (13)	C34—C35—C39—C40	50.7 (5)
O7—Zn1—Zn2—O2	138.95 (15)	C36—C37—C46—C10	177.0 (3)
O7^vi—Zn1—Zn2—O2	77.64 (13)	C36—C37—C46—C47	−62.7 (5)
O7^vi—Zn1—O7—Zn1^vi	0.001 (2)	C36—C37—C46—C48	58.3 (4)
O7^vi—Zn1—O7—Zn2	116.98 (12)	C36—C35—C34—C33	−1.6 (5)
O7—Zn1—O1—C1	−15.6 (3)	C36—C35—C39—C44	48.6 (5)
O7^vi—Zn1—O1—C1	−90.2 (3)	C36—C35—C39—C40	−129.8 (4)
O7—Zn2—O2—C1	43.8 (5)	C30—C19—C20—C21	167.0 (3)
O1—Zn1—Zn2—O6^vii	−94.30 (12)	C30—C33—C34—C35	−174.1 (3)
O1—Zn1—Zn2—O3^v	99.58 (13)	C14—C17—C22—C21	−169.8 (3)
O1—Zn1—Zn2—O7	−147.74 (12)	C14—C12—C13—C8	173.2 (3)
O1—Zn1—Zn2—O2	−8.79 (14)	C13—C12—C14—C17	148.2 (3)
O1—Zn1—O7—Zn1^vi	−80.30 (12)	C13—C12—C14—C15	−96.3 (4)
O1—Zn1—O7—Zn2	36.68 (13)	C13—C12—C14—C16	23.2 (4)
N1—C18—C19—C20	−166.6 (3)	C13—C8—C5—C4	−147.4 (4)
N1—C18—C19—C30	21.9 (4)	C13—C8—C5—C6	33.8 (5)
N1—C18—C17—C22	166.9 (3)	C13—C8—C9—C10	0.8 (5)
N1—C18—C17—C14	−19.7 (4)	C10—C11—C12—C14	−172.7 (3)
N1—C38—C33—C34	178.6 (3)	C10—C11—C12—C13	2.6 (4)
N1—C38—C33—C30	−4.3 (4)	C39—C35—C34—C33	177.9 (3)
N1—C38—C37—C46	−3.2 (5)	C39—C35—C36—C37	179.0 (3)
N1—C38—C37—C36	178.5 (3)	C39—C44—C43—C42	1.1 (5)
N1—C11—C12—C14	5.8 (4)	C21—C23—C28—C27	173.9 (3)
N1—C11—C12—C13	−179.0 (3)	C21—C23—C24—C25	−175.4 (3)
N1—C11—C10—C46	0.6 (5)	C26—C25—C24—C23	1.2 (5)
N1—C11—C10—C9	−179.9 (3)	C25—C26—C27—C28	2.4 (6)
O2—Zn2—O7—Zn1^vi	66.52 (15)	C28—C23—C21—C20	142.7 (3)
O2—Zn2—O7—Zn1	−40.62 (13)	C28—C23—C21—C22	−35.5 (5)
C18—N1—C38—C33	−19.8 (4)	C28—C23—C24—C25	2.9 (5)
C18—N1—C38—C37	160.2 (3)	C5—C8—C13—C12	−177.1 (3)
C18—N1—C11—C12	22.7 (4)	C5—C8—C9—C10	178.2 (3)
C18—N1—C11—C10	−159.0 (3)	C9—C8—C13—C12	0.2 (5)
C18—C19—C20—C21	−4.1 (5)	C9—C8—C5—C4	35.4 (5)
C18—C19—C30—C33	−41.8 (4)	C9—C8—C5—C6	−143.4 (4)
C18—C19—C30—C31	74.7 (3)	C24—C23—C21—C20	−39.1 (5)
C18—C19—C30—C32	−167.2 (3)	C24—C23—C21—C22	142.8 (3)
C18—C17—C22—C21	3.3 (5)	C24—C23—C28—C27	−4.4 (5)
C18—C17—C14—C12	43.6 (4)	C44—C39—C40—C41	0.5 (6)
C18—C17—C14—C15	−72.1 (4)	C40—C39—C44—C43	−0.8 (5)
C18—C17—C14—C16	169.0 (3)	C2—C3—C4—C5	−0.6 (6)
C38—N1—C18—C19	10.9 (4)	C2—C7—C6—C5	2.6 (7)
C38—N1—C18—C17	−169.5 (3)	C43—C42—C45—O5	177.5 (3)
C38—N1—C11—C12	176.3 (3)	C43—C42—C45—O6	−0.8 (4)
C38—N1—C11—C10	−5.4 (4)	C43—C42—C41—C40	0.7 (5)
C38—C33—C34—C35	3.1 (5)	C3—C2—C7—C6	−2.3 (7)
C38—C33—C30—C19	33.4 (4)	C3—C2—C1—O1	3.0 (6)
C38—C33—C30—C31	−82.0 (3)	C3—C2—C1—O2	−175.2 (4)
C38—C33—C30—C32	158.6 (3)	C27—C26—C25—C24	−3.9 (5)
C38—C37—C46—C10	−1.4 (5)	C7—C2—C3—C4	1.3 (6)
C38—C37—C46—C47	118.9 (4)	C7—C2—C1—O1	−179.8 (4)
C38—C37—C46—C48	−120.0 (4)	C7—C2—C1—O2	2.1 (6)
C38—C37—C36—C35	3.1 (5)	C1—C2—C3—C4	178.5 (3)
C42—C41—C40—C39	−0.4 (6)	C1—C2—C7—C6	−179.6 (4)
C11—N1—C18—C19	164.8 (3)	C4—C5—C6—C7	−1.8 (6)
C11—N1—C18—C17	−15.6 (4)	C6—C5—C4—C3	0.8 (6)
C11—N1—C38—C33	−173.4 (3)	C47—C46—C10—C11	−117.7 (4)
C11—N1—C38—C37	6.6 (4)	C47—C46—C10—C9	62.7 (5)
C11—C12—C14—C17	−36.6 (4)	C48—C46—C10—C11	121.3 (4)
C11—C12—C14—C15	78.9 (3)	C48—C46—C10—C9	−58.3 (4)

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

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