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With the rapid development of metal–organic frameworks (MOFs), a variety of MOFs and their derivatives have been synthesized and reported in recent years. Commonly, multifunctional aromatic polycarb­oxy­lic acids and nitrogen-containing ligands are employed to construct MOFs with fascinating structures. 4,4′,4′′-(1,3,5-Triazine-2,4,6-tri­yl)tri­benzoic acid (H3TATB) and the bidentate nitrogen-containing ligand 1,3-bis­[(imidazol-1-yl)meth­yl]benzene (bib) were selected to prepare a novel ZnII-MOF under solvothermal conditions, namely poly[[tris­{μ-1,3-bis­[(imidazol-1-yl)meth­yl]benzene}­bis­[μ3-4,4′,4′′-(1,3,5-triazine-2,4,6-tri­yl)tribenzoato]trizinc(II)] di­methyl­formamide disolvate trihydrate], {[Zn3(C24H12N3O6)2(C14H14N4)3]·2C3H7NO·3H2O}n (1). The structure of 1 was characterized by single-crystal X-ray diffraction, IR spectroscopy and powder X-ray diffraction. The properties of 1 were investigated by thermogravimetric and fluorescence analysis. Single-crystal X-ray diffraction shows that 1 belongs to the monoclinic space group Pc. The asymmetric unit contains three crystallographically independent ZnII centres, two 4,4′,4′′-(1,3,5-triazine-2,4,6-tri­yl)tribenzoate (TATB3−) anions, three com­plete bib ligands, one and a half free di­methyl­formamide mol­ecules and three guest water mol­ecules. Each ZnII centre is four-coordinated and displays a distorted tetra­hedral coordination geometry. The ZnII centres are connected by TATB3− anions to form an angled ladder chain with large windows. Simultaneously, the bib ligands link ZnII centres to give a helical Zn–bib–Zn chain. Furthermore, adjacent ladders are bridged by Zn–bib–Zn chains to form a fascinating three-dimensional self-penetrated framework with the short Schläfli symbol 65·7·813·9·10. In addition, the luminescence properties of 1 in the solid state and the fluorescence sensing of metal ions in suspension were studied. Significantly, com­pound 1 shows potential application as a fluorescent sensor with sensing properties for Zr4+ and Cu2+ ions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619015547/qf3030sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619015547/qf30301sup2.hkl
Contains datablock 1

CCDC reference: 1966402

Computing details top

Data collection: APEX3 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: SHELXTL (Bruker, 2015) and DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: SHELXTL (Bruker, 2015).

Poly[[tris{µ-1,3-bis[(imidazol-1-yl)methyl]benzene}bis[µ3-4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoato]trizinc(II)] dimethylformamide disolvate trihydrate] top
Crystal data top
[Zn3(C24H12N3O6)2(C14H14N4)3]·2C3H7NO·3H2OF(000) = 2045
Mr = 1987.95Dx = 1.356 Mg m3
Monoclinic, PcMo Kα radiation, λ = 0.71073 Å
a = 16.9080 (11) ÅCell parameters from 13927 reflections
b = 8.4320 (6) Åθ = 2.4–25.4°
c = 34.872 (3) ŵ = 0.81 mm1
β = 102.782 (2)°T = 293 K
V = 4848.4 (6) Å3Block, colourless
Z = 20.30 × 0.22 × 0.15 mm
Data collection top
Bruker D8 Venture Photon 100
diffractometer
12577 reflections with I > 2σ(I)
Radiation source: Incoatec IµSRint = 0.051
φ and ω scansθmax = 25.4°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2015)
h = 2019
Tmin = 0.807, Tmax = 0.885k = 1010
32655 measured reflectionsl = 4242
13927 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.058H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.162 w = 1/[σ2(Fo2) + (0.0856P)2 + 5.4769P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
13927 reflectionsΔρmax = 1.01 e Å3
1257 parametersΔρmin = 0.70 e Å3
15 restraintsAbsolute structure: Refined as an inversion twin.
Primary atom site location: dualAbsolute structure parameter: 0.481 (17)
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. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.26501 (5)0.44412 (11)0.16555 (3)0.0298 (2)
Zn20.52968 (5)0.44322 (11)0.39260 (2)0.0290 (2)
Zn30.16808 (6)1.24880 (12)0.52930 (3)0.0351 (2)
C10.1493 (5)1.2050 (10)0.1084 (2)0.0349 (18)
C20.1207 (5)1.1251 (10)0.1478 (2)0.0343 (18)
C30.0429 (5)1.0587 (10)0.1586 (2)0.0363 (19)
H620.0071851.0673780.1419360.044*
C40.0197 (5)0.9805 (11)0.1940 (3)0.040 (2)
H630.0326820.9404220.2014040.048*
C50.0727 (5)0.9605 (10)0.2186 (2)0.0333 (18)
C60.1502 (5)1.0266 (11)0.2083 (3)0.039 (2)
H580.1862071.0143010.2247280.047*
C70.1734 (6)1.1114 (11)0.1731 (2)0.041 (2)
H590.2242621.1587690.1665520.050*
C80.0480 (5)0.8713 (10)0.2559 (2)0.0318 (17)
C90.0769 (5)0.7488 (11)0.3092 (3)0.0350 (18)
C100.1373 (5)0.7018 (10)0.3314 (2)0.0318 (17)
C110.1163 (5)0.6067 (11)0.3654 (3)0.0370 (19)
H5'0.0626730.5753930.3744320.044*
C0120.0881 (10)0.374 (2)0.4524 (5)0.037 (4)*0.5
H0120.1072660.2711340.4504500.045*0.5
C120.1733 (5)0.5595 (10)0.3855 (2)0.0331 (18)
H87'0.1579550.4972260.4079480.040*
C130.2542 (5)0.6044 (10)0.3726 (2)0.0308 (17)
C140.2752 (5)0.6984 (11)0.3391 (2)0.038 (2)
H86'0.3290680.7271040.3297030.045*
C150.3185 (5)0.5385 (10)0.3919 (2)0.0298 (18)
C160.2181 (5)0.7490 (12)0.3199 (3)0.043 (2)
H550.2333250.8168350.2985210.051*
C170.0516 (5)0.7460 (11)0.2994 (2)0.0356 (18)
C180.1859 (5)0.6912 (11)0.2838 (2)0.038 (2)
H480.1652670.7286490.2584810.045*
C190.1375 (5)0.6912 (12)0.3108 (2)0.0363 (19)
C200.1695 (5)0.6435 (14)0.3497 (2)0.046 (2)
H490.1380000.6463490.3684650.055*
C210.2495 (5)0.5919 (13)0.3595 (2)0.044 (2)
H470.2717270.5592560.3850990.053*
C220.2963 (5)0.5883 (11)0.3319 (2)0.0339 (18)
C230.3818 (5)0.5234 (11)0.3433 (3)0.0365 (19)
C240.5842 (6)0.3906 (12)0.4825 (3)0.044 (2)
H130.6396610.4035830.4845700.053*
C250.5490 (7)0.3471 (13)0.5118 (3)0.050 (2)
H120.5755030.3239160.5374960.060*
C260.4555 (6)0.3848 (11)0.4601 (3)0.041 (2)
H140.4043080.3936800.4436700.049*
C270.4058 (8)0.3010 (14)0.5183 (3)0.062 (3)
H11A0.3986130.3872560.5356020.074*
H11B0.3548430.2846310.4995330.074*
C280.4292 (5)0.1496 (11)0.5425 (3)0.040 (2)
C290.4309 (6)0.1509 (12)0.5823 (3)0.045 (2)
H100.4158720.2405880.5945380.054*
C300.4551 (8)0.0169 (15)0.6029 (3)0.061 (3)
H50.4546810.0152840.6295300.074*
C310.4802 (6)0.1163 (13)0.5866 (3)0.051 (3)
H60.4992880.2035500.6022560.061*
C320.4769 (5)0.1199 (11)0.5471 (3)0.0408 (19)
C330.4511 (6)0.0147 (11)0.5243 (3)0.042 (2)
H90.4485590.0140300.4973590.050*
C340.5050 (7)0.2644 (11)0.5275 (3)0.050 (2)
H4A0.4623250.2951260.5053060.060*
H4B0.5132190.3517500.5461140.060*
C350.6556 (6)0.2597 (12)0.5349 (3)0.047 (2)
H20.6679540.2906190.5611460.056*
C360.5867 (6)0.1937 (12)0.4776 (3)0.046 (2)
H30.5445170.1705750.4562370.055*
C370.6669 (6)0.1881 (12)0.4784 (3)0.044 (2)
H10.6893130.1589810.4574180.053*
C380.5768 (6)0.0997 (12)0.3997 (3)0.044 (2)
H160.6045560.1129470.4256630.053*
C390.5091 (5)0.1498 (10)0.3415 (3)0.0378 (19)
H180.4804880.2035080.3194550.045*
C400.5674 (6)0.0405 (12)0.3793 (3)0.043 (2)
H170.5859980.1399640.3887870.052*
C410.4964 (6)0.1208 (11)0.3093 (3)0.042 (2)
H19A0.4409520.1521480.3087160.050*
H19B0.5301680.2150280.3133890.050*
C420.5777 (6)0.0257 (13)0.2610 (3)0.051 (2)
H210.6243740.0673580.2771190.061*
C430.4335 (6)0.0161 (11)0.2468 (3)0.0398 (19)
H250.3836030.0038410.2534870.048*
C440.5013 (6)0.0431 (10)0.2713 (3)0.040 (2)
C450.5819 (7)0.0539 (13)0.2268 (3)0.059 (3)
H220.6317790.0676160.2201510.070*
C460.5117 (7)0.1136 (13)0.2022 (3)0.053 (3)
H230.5149460.1667010.1792560.063*
C470.4365 (6)0.0938 (11)0.2121 (3)0.044 (2)
C480.3609 (7)0.1569 (11)0.1856 (3)0.049 (2)
H27A0.3735810.1973490.1616110.058*
H27B0.3395440.2436890.1985130.058*
C490.2196 (8)0.0354 (13)0.1753 (3)0.054 (3)
H310.1906650.1251360.1795060.065*
C500.1882 (6)0.1080 (14)0.1678 (3)0.053 (3)
H300.1343100.1365410.1659170.063*
C510.3155 (6)0.1175 (10)0.1675 (3)0.0390 (19)
H280.3660460.1537120.1649140.047*
C520.1918 (5)0.6315 (10)0.0948 (2)0.0348 (18)
H330.1427460.6367580.1026340.042*
C530.3168 (5)0.5829 (11)0.0937 (3)0.038 (2)
H870.3699660.5469250.1012040.046*
C540.2843 (6)0.6600 (12)0.0595 (3)0.042 (2)
H320.3106990.6866860.0396710.051*
C550.1460 (6)0.7760 (12)0.0297 (3)0.044 (2)
H34A0.0942630.7213490.0246380.052*
H34B0.1652640.7775530.0054930.052*
C560.1972 (6)1.0559 (13)0.0455 (3)0.054 (3)
H360.2454961.0264710.0388070.064*
C570.1349 (5)0.9460 (10)0.0428 (2)0.0372 (19)
C580.1876 (7)1.2094 (14)0.0581 (4)0.062 (3)
H400.2288121.2833650.0592400.074*
C590.1166 (7)1.2523 (13)0.0688 (3)0.056 (3)
H390.1107471.3551460.0774230.067*
C600.0540 (5)1.1441 (10)0.0670 (2)0.0356 (18)
C610.0640 (5)0.9905 (11)0.0546 (2)0.0350 (18)
H350.0232390.9160210.0541950.042*
C620.0206 (5)1.1921 (10)0.0803 (2)0.0346 (18)
H41A0.0516751.0976610.0829720.042*
H41B0.0045541.2405210.1060790.042*
C630.0782 (5)1.4595 (10)0.0590 (3)0.0344 (18)
H440.0483841.5146880.0805340.041*
C640.1616 (6)1.4038 (11)0.0035 (3)0.040 (2)
H430.1998081.4142710.0200310.048*
C650.1260 (5)1.2687 (11)0.0182 (3)0.039 (2)
H420.1349321.1688880.0066770.046*
C660.1153 (5)0.5140 (11)0.1796 (3)0.0336 (19)
C670.0551 (5)0.5511 (10)0.2039 (2)0.0320 (18)
C680.0746 (5)0.6445 (12)0.2376 (3)0.043 (2)
H700.1261810.6884110.2453040.052*
C690.0185 (5)0.6717 (12)0.2594 (3)0.043 (2)
H670.0329090.7317540.2822030.051*
C700.0594 (5)0.6125 (11)0.2485 (2)0.0350 (18)
C710.0797 (6)0.5169 (13)0.2150 (3)0.048 (2)
H680.1310060.4715900.2078780.058*
C720.0231 (5)0.4899 (12)0.1925 (3)0.043 (2)
H660.0373980.4302880.1695900.052*
C730.1219 (5)0.6456 (10)0.2708 (2)0.0329 (18)
C740.2534 (5)0.6219 (11)0.2754 (2)0.0346 (19)
C750.1641 (5)0.7578 (10)0.3216 (2)0.0304 (17)
C760.1464 (5)0.8505 (10)0.3589 (2)0.0335 (18)
C770.0734 (5)0.9344 (11)0.3707 (3)0.0374 (19)
H830.0347380.9294040.3554960.045*
C780.0583 (6)1.0239 (11)0.4045 (3)0.042 (2)
H820.0104051.0817850.4111460.050*
C790.1134 (5)1.0297 (10)0.4290 (2)0.0348 (18)
C800.1849 (5)0.9446 (10)0.4178 (3)0.038 (2)
H800.2221260.9452220.4338930.046*
C810.0967 (6)1.1293 (11)0.4661 (3)0.040 (2)
C820.2021 (5)0.8575 (11)0.3827 (3)0.0378 (19)
H790.2511590.8039300.3753590.045*
C830.3349 (5)0.5619 (12)0.2577 (3)0.039 (2)
C840.4007 (5)0.5783 (12)0.2757 (2)0.037 (2)
H740.3926040.6185280.3010770.045*
C850.4779 (5)0.5348 (11)0.2557 (3)0.039 (2)
H750.5212670.5472030.2678800.047*
C860.3494 (6)0.4997 (19)0.2196 (4)0.076 (4)
H760.3066160.4880800.2070560.092*
C870.4274 (6)0.4551 (18)0.2002 (4)0.078 (5)
H1'0.4357780.4126690.1750220.093*
C880.4917 (5)0.4725 (12)0.2175 (3)0.038 (2)
C890.5747 (5)0.4436 (10)0.1934 (3)0.0358 (19)
C930.2635 (5)0.6373 (12)0.2937 (3)0.042 (2)
H930.2946680.6331250.2748280.050*
C950.6653 (10)0.438 (2)0.6128 (4)0.083 (5)
H950.6959280.5300400.6171310.100*
C960.6668 (13)0.154 (2)0.6121 (9)0.185 (14)
H96A0.7045190.0674360.6166210.278*
H96B0.6354200.1493970.5855300.278*
H96C0.6312240.1469020.6299870.278*
C970.7953 (10)0.291 (2)0.6276 (5)0.094 (5)
H97A0.8153870.3977910.6307020.140*
H97B0.8148580.2399120.6069060.140*
H97C0.8138140.2338480.6517220.140*
C980.283 (2)0.157 (5)0.3972 (8)0.116 (14)0.5
H980.2520620.2163920.4111320.139*0.5
C990.305 (2)0.027 (3)0.3399 (8)0.091 (10)0.5
H99A0.2800710.0037330.3130060.137*0.5
H99B0.3186990.0705910.3540870.137*0.5
H99C0.3539520.0870040.3408090.137*0.5
C1000.1756 (12)0.178 (3)0.3349 (7)0.064 (6)0.5
H10A0.1664730.1336640.3089300.096*0.5
H10B0.1782420.2910270.3334770.096*0.5
H10C0.1318770.1477670.3469530.096*0.5
C1020.2280 (13)0.421 (3)0.4532 (7)0.056 (5)*0.5
H10D0.2619990.5078660.4493950.085*0.5
H10E0.2304340.3394160.4342120.085*0.5
H10F0.2465910.3785980.4792210.085*0.5
C1030.1316 (19)0.634 (3)0.4330 (12)0.116 (12)*0.5
H10G0.1825780.6836470.4330440.174*0.5
H10H0.1032610.6936330.4492040.174*0.5
H10I0.0994840.6295270.4066380.174*0.5
N10.2577 (4)0.5666 (8)0.1154 (2)0.0331 (15)
N20.2043 (4)0.6909 (9)0.0600 (2)0.0349 (15)
N30.2506 (4)0.2081 (8)0.1631 (2)0.0331 (15)
N40.3003 (5)0.0322 (9)0.1761 (2)0.0443 (18)
N50.5252 (4)0.0045 (9)0.3423 (2)0.0363 (16)
N60.5384 (4)0.2169 (8)0.37536 (19)0.0313 (15)
N70.5252 (4)0.4128 (9)0.44889 (19)0.0346 (16)
N80.4687 (5)0.3431 (9)0.4974 (2)0.0413 (18)
N110.0733 (4)1.3039 (8)0.0537 (2)0.0338 (15)
N120.1318 (4)1.5259 (8)0.0294 (2)0.0377 (16)
N130.0302 (4)0.8301 (9)0.2662 (2)0.0370 (17)
N140.0001 (4)0.7019 (9)0.3223 (2)0.0338 (15)
N150.1042 (4)0.8344 (9)0.27640 (19)0.0342 (16)
N160.1951 (4)0.5878 (9)0.2561 (2)0.0372 (16)
N170.1028 (4)0.7326 (9)0.30387 (19)0.0328 (15)
N180.2409 (4)0.7058 (9)0.3090 (2)0.0336 (15)
N190.5797 (5)0.2395 (9)0.5138 (2)0.0397 (17)
N200.7100 (4)0.2313 (9)0.5146 (2)0.0380 (16)
N210.7079 (9)0.2933 (18)0.6178 (4)0.098 (4)
N220.1456 (16)0.475 (4)0.4484 (15)0.179 (18)*0.5
N230.2496 (11)0.119 (2)0.3578 (5)0.049 (4)0.5
O10.3914 (3)0.5794 (7)0.37600 (17)0.0327 (13)
O20.3000 (4)0.4471 (8)0.42057 (19)0.0406 (15)
O30.1143 (4)1.1620 (7)0.08136 (17)0.0398 (14)
O40.2033 (4)1.3038 (8)0.10418 (18)0.0507 (17)
O50.4086 (4)0.4486 (9)0.31775 (18)0.0471 (17)
O60.4217 (4)0.5483 (8)0.37772 (18)0.0426 (15)
O70.1903 (4)0.5468 (7)0.19462 (19)0.0404 (15)
O80.0928 (4)0.4529 (9)0.14648 (19)0.0473 (18)
O90.6354 (3)0.4747 (8)0.20803 (18)0.0390 (14)
O100.5816 (4)0.3934 (9)0.15923 (19)0.0482 (16)
O110.1485 (4)1.1106 (8)0.48773 (19)0.0447 (15)
O120.0370 (4)1.2177 (9)0.4732 (2)0.0558 (18)
O200.5884 (8)0.4536 (14)0.6029 (3)0.101 (4)
O210.3498 (17)0.114 (3)0.4133 (8)0.115 (8)*0.5
O220.0076 (10)0.363 (2)0.4585 (5)0.077 (5)0.5
O1W0.4026 (5)0.1934 (11)0.4276 (2)0.065 (2)
O2W0.2868 (5)0.2739 (10)0.2617 (3)0.064 (2)
O3W0.2940 (9)0.7218 (17)0.0291 (4)0.078 (3)*0.7
O3W'0.3058 (16)0.616 (3)0.0304 (8)0.057 (6)*0.3
H1WA0.408 (7)0.260 (12)0.409 (3)0.086*
H1WB0.356 (4)0.219 (14)0.432 (4)0.086*
H2WA0.332 (4)0.322 (13)0.265 (4)0.086*
H2WB0.255 (5)0.322 (14)0.243 (3)0.086*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0206 (4)0.0438 (5)0.0255 (5)0.0005 (4)0.0060 (4)0.0020 (4)
Zn20.0202 (4)0.0449 (5)0.0219 (4)0.0012 (4)0.0044 (3)0.0034 (4)
Zn30.0330 (5)0.0378 (5)0.0290 (5)0.0014 (4)0.0051 (4)0.0020 (4)
C10.032 (4)0.038 (4)0.030 (4)0.001 (4)0.002 (3)0.003 (3)
C20.039 (5)0.039 (4)0.021 (4)0.001 (4)0.001 (3)0.002 (3)
C30.031 (4)0.049 (5)0.028 (4)0.000 (4)0.004 (4)0.004 (4)
C40.027 (4)0.053 (5)0.034 (5)0.004 (4)0.005 (4)0.000 (4)
C50.028 (4)0.044 (5)0.025 (4)0.004 (4)0.001 (3)0.003 (3)
C60.022 (4)0.061 (6)0.032 (5)0.004 (4)0.002 (3)0.002 (4)
C70.037 (5)0.056 (5)0.026 (4)0.009 (4)0.003 (4)0.000 (4)
C80.025 (4)0.050 (5)0.019 (4)0.003 (4)0.001 (3)0.000 (3)
C90.022 (4)0.048 (5)0.034 (4)0.002 (4)0.002 (3)0.000 (4)
C100.023 (4)0.050 (5)0.023 (4)0.003 (4)0.006 (3)0.002 (3)
C110.016 (4)0.056 (5)0.037 (5)0.001 (4)0.004 (3)0.006 (4)
C120.022 (4)0.053 (5)0.024 (4)0.003 (4)0.003 (3)0.006 (4)
C130.026 (4)0.041 (4)0.026 (4)0.001 (3)0.007 (3)0.003 (3)
C140.021 (4)0.061 (5)0.032 (4)0.010 (4)0.008 (3)0.015 (4)
C150.030 (4)0.040 (4)0.021 (4)0.004 (4)0.007 (3)0.001 (3)
C160.033 (5)0.065 (6)0.032 (5)0.012 (4)0.010 (4)0.015 (4)
C170.024 (4)0.060 (5)0.021 (4)0.002 (4)0.000 (3)0.001 (4)
C180.023 (4)0.062 (6)0.027 (4)0.011 (4)0.006 (3)0.010 (4)
C190.023 (4)0.064 (6)0.022 (4)0.002 (4)0.004 (3)0.005 (4)
C200.022 (4)0.095 (8)0.025 (4)0.009 (5)0.011 (3)0.021 (5)
C210.030 (5)0.087 (7)0.016 (4)0.011 (5)0.005 (3)0.014 (4)
C220.019 (4)0.053 (5)0.028 (4)0.007 (4)0.002 (3)0.006 (4)
C230.021 (4)0.057 (5)0.030 (5)0.007 (4)0.005 (3)0.011 (4)
C240.033 (5)0.065 (6)0.032 (5)0.001 (4)0.002 (4)0.002 (4)
C250.061 (7)0.065 (6)0.023 (4)0.004 (5)0.007 (4)0.009 (4)
C260.041 (5)0.057 (5)0.026 (4)0.007 (4)0.012 (4)0.002 (4)
C270.083 (8)0.068 (6)0.053 (6)0.033 (6)0.053 (6)0.019 (5)
C280.039 (5)0.056 (5)0.031 (4)0.011 (4)0.022 (4)0.005 (4)
C290.047 (5)0.064 (6)0.028 (5)0.006 (5)0.016 (4)0.005 (4)
C300.078 (8)0.078 (7)0.031 (5)0.021 (6)0.019 (5)0.016 (5)
C310.052 (6)0.068 (6)0.042 (5)0.012 (5)0.027 (5)0.022 (5)
C320.032 (4)0.048 (5)0.039 (5)0.002 (4)0.000 (4)0.003 (4)
C330.049 (5)0.054 (5)0.022 (4)0.006 (5)0.008 (4)0.001 (4)
C340.052 (6)0.045 (5)0.048 (6)0.004 (5)0.002 (5)0.002 (4)
C350.048 (6)0.046 (5)0.038 (5)0.001 (5)0.006 (4)0.003 (4)
C360.038 (5)0.053 (5)0.042 (5)0.006 (4)0.004 (4)0.008 (4)
C370.034 (5)0.060 (6)0.034 (5)0.006 (4)0.002 (4)0.008 (4)
C380.035 (5)0.050 (5)0.041 (5)0.006 (4)0.003 (4)0.006 (4)
C390.032 (4)0.045 (5)0.034 (5)0.000 (4)0.001 (4)0.009 (4)
C400.049 (6)0.053 (6)0.027 (5)0.011 (5)0.005 (4)0.007 (4)
C410.042 (5)0.043 (5)0.037 (5)0.003 (4)0.002 (4)0.000 (4)
C420.040 (5)0.064 (6)0.044 (6)0.003 (5)0.002 (4)0.008 (5)
C430.040 (5)0.045 (5)0.030 (5)0.004 (4)0.003 (4)0.003 (4)
C440.044 (5)0.039 (5)0.034 (5)0.006 (4)0.001 (4)0.001 (4)
C450.052 (6)0.074 (7)0.051 (7)0.002 (6)0.014 (5)0.008 (5)
C460.067 (7)0.063 (6)0.027 (5)0.015 (6)0.009 (5)0.006 (4)
C470.052 (6)0.043 (5)0.031 (5)0.005 (4)0.003 (4)0.004 (4)
C480.062 (6)0.038 (5)0.039 (5)0.001 (5)0.002 (5)0.007 (4)
C490.061 (7)0.049 (6)0.045 (6)0.014 (5)0.003 (5)0.004 (5)
C500.026 (5)0.067 (7)0.061 (7)0.014 (5)0.001 (4)0.012 (5)
C510.042 (5)0.042 (5)0.034 (5)0.000 (4)0.010 (4)0.002 (4)
C520.026 (4)0.044 (5)0.033 (4)0.001 (4)0.005 (3)0.001 (4)
C530.027 (4)0.052 (5)0.038 (5)0.005 (4)0.014 (4)0.000 (4)
C540.039 (5)0.064 (6)0.028 (4)0.001 (4)0.016 (4)0.005 (4)
C550.040 (5)0.062 (6)0.026 (4)0.005 (5)0.001 (4)0.000 (4)
C560.035 (5)0.068 (7)0.061 (7)0.002 (5)0.017 (5)0.010 (5)
C570.035 (5)0.044 (5)0.029 (4)0.007 (4)0.000 (4)0.001 (4)
C580.046 (6)0.060 (7)0.081 (8)0.017 (5)0.016 (6)0.019 (6)
C590.049 (6)0.057 (6)0.059 (7)0.007 (5)0.006 (5)0.022 (5)
C600.034 (4)0.038 (4)0.033 (5)0.000 (4)0.006 (4)0.007 (4)
C610.027 (4)0.046 (5)0.029 (4)0.002 (4)0.001 (3)0.001 (4)
C620.038 (5)0.037 (4)0.026 (4)0.007 (4)0.002 (4)0.004 (3)
C630.029 (4)0.038 (4)0.031 (4)0.004 (3)0.004 (3)0.001 (3)
C640.039 (5)0.048 (5)0.028 (4)0.002 (4)0.003 (4)0.003 (4)
C650.035 (5)0.041 (5)0.035 (5)0.005 (4)0.002 (4)0.009 (4)
C660.031 (4)0.043 (5)0.031 (5)0.000 (4)0.014 (4)0.001 (4)
C670.026 (4)0.041 (4)0.031 (4)0.002 (3)0.010 (3)0.003 (3)
C680.023 (4)0.066 (6)0.040 (5)0.008 (4)0.008 (4)0.005 (4)
C690.028 (4)0.067 (6)0.035 (5)0.003 (4)0.013 (4)0.013 (4)
C700.024 (4)0.055 (5)0.024 (4)0.000 (4)0.002 (3)0.001 (4)
C710.027 (5)0.071 (6)0.049 (6)0.007 (5)0.014 (4)0.020 (5)
C720.030 (5)0.064 (6)0.037 (5)0.004 (4)0.010 (4)0.015 (4)
C730.027 (4)0.043 (5)0.028 (4)0.003 (4)0.006 (3)0.000 (4)
C740.022 (4)0.055 (5)0.026 (4)0.007 (4)0.004 (3)0.003 (4)
C750.022 (4)0.048 (5)0.020 (4)0.002 (3)0.003 (3)0.007 (3)
C760.031 (4)0.043 (5)0.024 (4)0.000 (4)0.000 (3)0.001 (3)
C770.032 (4)0.052 (5)0.029 (4)0.001 (4)0.008 (4)0.006 (4)
C780.030 (4)0.045 (5)0.048 (6)0.007 (4)0.004 (4)0.001 (4)
C790.036 (5)0.039 (4)0.026 (4)0.001 (4)0.000 (3)0.001 (3)
C800.029 (4)0.051 (5)0.036 (5)0.001 (4)0.011 (4)0.008 (4)
C810.041 (5)0.037 (4)0.035 (5)0.004 (4)0.008 (4)0.006 (4)
C820.031 (4)0.048 (5)0.033 (4)0.001 (4)0.004 (4)0.007 (4)
C830.025 (4)0.065 (6)0.029 (4)0.003 (4)0.007 (4)0.011 (4)
C840.023 (4)0.068 (6)0.021 (4)0.002 (4)0.006 (3)0.005 (4)
C850.028 (4)0.061 (6)0.028 (4)0.005 (4)0.005 (4)0.004 (4)
C860.023 (5)0.142 (12)0.067 (8)0.018 (6)0.018 (5)0.061 (8)
C870.025 (5)0.151 (13)0.058 (7)0.013 (6)0.011 (5)0.058 (8)
C880.026 (4)0.059 (6)0.028 (4)0.007 (4)0.005 (3)0.009 (4)
C890.032 (5)0.038 (4)0.037 (5)0.004 (4)0.007 (4)0.004 (4)
C930.030 (4)0.069 (6)0.029 (4)0.004 (4)0.011 (4)0.006 (4)
C950.077 (10)0.138 (14)0.037 (6)0.043 (10)0.020 (7)0.009 (7)
C960.122 (17)0.079 (12)0.29 (3)0.002 (12)0.10 (2)0.040 (17)
C970.080 (10)0.105 (11)0.086 (11)0.001 (9)0.003 (8)0.012 (9)
C980.11 (2)0.15 (3)0.070 (19)0.10 (2)0.016 (17)0.028 (19)
C990.14 (3)0.065 (15)0.09 (2)0.041 (17)0.06 (2)0.003 (14)
C1000.034 (10)0.100 (18)0.053 (13)0.014 (11)0.001 (9)0.031 (12)
N10.027 (3)0.041 (4)0.032 (4)0.000 (3)0.007 (3)0.006 (3)
N20.028 (4)0.045 (4)0.031 (4)0.001 (3)0.004 (3)0.001 (3)
N30.036 (4)0.032 (3)0.029 (4)0.001 (3)0.002 (3)0.002 (3)
N40.045 (5)0.041 (4)0.037 (4)0.004 (4)0.014 (3)0.004 (3)
N50.036 (4)0.044 (4)0.028 (4)0.008 (3)0.005 (3)0.003 (3)
N60.028 (3)0.041 (4)0.022 (3)0.006 (3)0.001 (3)0.001 (3)
N70.032 (4)0.050 (4)0.022 (3)0.002 (3)0.007 (3)0.000 (3)
N80.055 (5)0.048 (4)0.025 (4)0.007 (4)0.019 (4)0.008 (3)
N110.031 (4)0.039 (4)0.028 (4)0.002 (3)0.002 (3)0.000 (3)
N120.039 (4)0.035 (4)0.034 (4)0.003 (3)0.002 (3)0.002 (3)
N130.021 (3)0.062 (5)0.027 (4)0.001 (3)0.002 (3)0.013 (3)
N140.023 (3)0.053 (4)0.026 (3)0.000 (3)0.006 (3)0.006 (3)
N150.025 (3)0.054 (4)0.022 (3)0.000 (3)0.002 (3)0.006 (3)
N160.025 (4)0.063 (5)0.023 (3)0.005 (3)0.003 (3)0.005 (3)
N170.024 (3)0.050 (4)0.024 (3)0.000 (3)0.004 (3)0.001 (3)
N180.021 (3)0.052 (4)0.027 (3)0.003 (3)0.004 (3)0.006 (3)
N190.035 (4)0.041 (4)0.036 (4)0.002 (3)0.006 (3)0.001 (3)
N200.033 (4)0.043 (4)0.033 (4)0.004 (3)0.004 (3)0.000 (3)
N210.086 (9)0.102 (10)0.089 (9)0.015 (8)0.017 (7)0.038 (8)
N230.056 (10)0.051 (9)0.035 (9)0.027 (8)0.001 (7)0.001 (7)
O10.021 (3)0.048 (3)0.031 (3)0.003 (2)0.008 (2)0.006 (3)
O20.031 (3)0.058 (4)0.031 (3)0.001 (3)0.004 (3)0.007 (3)
O30.039 (3)0.049 (4)0.028 (3)0.009 (3)0.001 (3)0.001 (3)
O40.052 (4)0.061 (4)0.031 (3)0.017 (4)0.007 (3)0.002 (3)
O50.033 (3)0.080 (5)0.029 (3)0.025 (3)0.008 (3)0.008 (3)
O60.023 (3)0.075 (5)0.028 (3)0.011 (3)0.002 (3)0.002 (3)
O70.026 (3)0.058 (4)0.036 (3)0.001 (3)0.005 (3)0.001 (3)
O80.034 (3)0.083 (5)0.029 (3)0.006 (3)0.016 (3)0.010 (3)
O90.020 (3)0.059 (4)0.037 (3)0.001 (3)0.004 (2)0.001 (3)
O100.036 (3)0.073 (4)0.033 (4)0.001 (3)0.002 (3)0.006 (3)
O110.050 (4)0.046 (3)0.037 (3)0.001 (3)0.006 (3)0.006 (3)
O120.055 (4)0.065 (5)0.040 (4)0.016 (4)0.004 (3)0.012 (3)
O200.120 (10)0.116 (9)0.055 (6)0.031 (7)0.006 (6)0.015 (5)
O220.067 (11)0.104 (14)0.060 (11)0.027 (10)0.012 (9)0.007 (10)
O1W0.045 (4)0.093 (6)0.054 (5)0.002 (4)0.004 (4)0.006 (4)
O2W0.059 (5)0.079 (6)0.055 (5)0.003 (4)0.011 (4)0.005 (4)
Geometric parameters (Å, º) top
Zn1—O71.985 (6)C49—H310.9300
Zn1—O9i1.998 (6)C50—N31.389 (11)
Zn1—N32.005 (7)C50—H300.9300
Zn1—N12.010 (7)C51—N31.317 (11)
Zn2—O1i1.943 (6)C51—N41.335 (12)
Zn2—O61.993 (6)C51—H280.9300
Zn2—N71.997 (6)C52—N11.306 (11)
Zn2—N62.016 (7)C52—N21.369 (11)
Zn3—O111.945 (6)C52—H330.9300
Zn3—O3ii1.982 (6)C53—C541.362 (13)
Zn3—N12iii1.996 (7)C53—N11.389 (10)
Zn3—N20iv2.016 (8)C53—H870.9300
C1—O41.222 (10)C54—N21.382 (11)
C1—O31.271 (10)C54—H320.9300
C1—C21.511 (12)C55—N21.464 (12)
C2—C71.388 (12)C55—C571.529 (13)
C2—C31.402 (12)C55—H34A0.9700
C3—C41.376 (12)C55—H34B0.9700
C3—H620.9300C56—C581.388 (15)
C4—C51.382 (12)C56—C571.391 (14)
C4—H630.9300C56—H360.9300
C5—C61.395 (12)C57—C611.402 (12)
C5—C81.481 (11)C58—C591.382 (15)
C6—C71.401 (12)C58—H400.9300
C6—H580.9300C59—C601.389 (13)
C7—H590.9300C59—H390.9300
C8—N131.337 (10)C60—C611.387 (13)
C8—N151.345 (10)C60—C621.492 (11)
C9—N141.340 (10)C61—H350.9300
C9—N151.345 (11)C62—N111.476 (10)
C9—C101.467 (10)C62—H41A0.9700
C10—C161.394 (12)C62—H41B0.9700
C10—C111.410 (12)C63—N111.331 (11)
C11—C121.369 (11)C63—N121.337 (11)
C11—H5'0.9300C63—H440.9300
C012—N221.33 (2)C64—C651.337 (13)
C012—O221.426 (18)C64—N121.389 (12)
C012—H0120.9300C64—H430.9300
C12—C131.395 (11)C65—N111.388 (11)
C12—H87'0.9300C65—H420.9300
C13—C141.390 (12)C66—O81.245 (11)
C13—C151.506 (11)C66—O71.290 (11)
C14—C161.359 (11)C66—C671.494 (10)
C14—H86'0.9300C67—C721.393 (12)
C15—O21.246 (10)C67—C681.394 (13)
C15—O11.283 (10)C68—C691.358 (11)
C16—H550.9300C68—H700.9300
C17—N131.338 (11)C69—C701.380 (12)
C17—N141.359 (10)C69—H670.9300
C17—C191.492 (11)C70—C711.398 (13)
C18—C931.359 (12)C70—C731.472 (11)
C18—C191.378 (11)C71—C721.384 (12)
C18—H480.9300C71—H680.9300
C19—C201.404 (12)C72—H660.9300
C20—C211.390 (12)C73—N161.324 (11)
C20—H490.9300C73—N171.344 (11)
C21—C221.376 (11)C74—N161.341 (10)
C21—H470.9300C74—N181.347 (11)
C22—C931.387 (12)C74—C831.469 (12)
C22—C231.514 (11)C75—N171.336 (9)
C23—O51.254 (11)C75—N181.349 (10)
C23—O61.258 (11)C75—C761.490 (11)
C24—C251.344 (12)C76—C821.389 (11)
C24—N71.373 (12)C76—C771.403 (12)
C24—H130.9300C77—C781.373 (13)
C25—N81.338 (13)C77—H830.9300
C25—H120.9300C78—C791.399 (12)
C26—N81.316 (11)C78—H820.9300
C26—N71.343 (11)C79—C801.385 (12)
C26—H140.9300C79—C811.515 (12)
C27—N81.460 (11)C80—C821.401 (12)
C27—C281.533 (13)C80—H800.9300
C27—H11A0.9700C81—O121.234 (11)
C27—H11B0.9700C81—O111.286 (11)
C28—C291.385 (12)C82—H790.9300
C28—C331.392 (13)C83—C861.399 (13)
C29—C301.352 (15)C83—C841.400 (11)
C29—H100.9300C84—C851.386 (12)
C30—C311.368 (16)C84—H740.9300
C30—H50.9300C85—C881.403 (12)
C31—C321.367 (13)C85—H750.9300
C31—H60.9300C86—C871.394 (14)
C32—C331.400 (13)C86—H760.9300
C32—C341.523 (13)C87—C881.363 (13)
C33—H90.9300C87—H1'0.9300
C34—N191.461 (13)C88—C891.487 (12)
C34—H4A0.9700C89—O101.247 (11)
C34—H4B0.9700C89—O91.270 (10)
C35—N201.300 (13)C93—H930.9300
C35—N191.341 (12)C95—O201.276 (19)
C35—H20.9300C95—N211.41 (2)
C36—C371.351 (13)C95—H950.9300
C36—N191.352 (12)C96—N211.36 (2)
C36—H30.9300C96—H96A0.9600
C37—N201.360 (11)C96—H96B0.9600
C37—H10.9300C96—H96C0.9600
C38—N61.369 (11)C97—N211.44 (2)
C38—C401.370 (14)C97—H97A0.9600
C38—H160.9300C97—H97B0.9600
C39—N61.305 (11)C97—H97C0.9600
C39—N51.328 (12)C98—O211.21 (3)
C39—H180.9300C98—N231.40 (3)
C40—N51.364 (12)C98—H980.9300
C40—H170.9300C99—N231.46 (3)
C41—C441.497 (13)C99—H99A0.9600
C41—N51.508 (12)C99—H99B0.9600
C41—H19A0.9700C99—H99C0.9600
C41—H19B0.9700C100—N231.42 (2)
C42—C451.385 (15)C100—H10A0.9600
C42—C441.423 (14)C100—H10B0.9600
C42—H210.9300C100—H10C0.9600
C43—C441.365 (13)C102—N221.44 (2)
C43—C471.385 (13)C102—H10D0.9600
C43—H250.9300C102—H10E0.9600
C45—C461.395 (16)C102—H10F0.9600
C45—H220.9300C103—N221.44 (2)
C46—C471.399 (14)C103—H10G0.9600
C46—H230.9300C103—H10H0.9600
C47—C481.500 (14)C103—H10I0.9600
C48—N41.454 (12)O1W—H1WA0.88 (3)
C48—H27A0.9700O1W—H1WB0.86 (3)
C48—H27B0.9700O2W—H2WA0.85 (3)
C49—C501.324 (16)O2W—H2WB0.85 (3)
C49—N41.360 (15)O3W—O3W'0.91 (3)
O7—Zn1—O9i95.3 (2)C56—C57—C55120.2 (8)
O7—Zn1—N3111.7 (3)C61—C57—C55120.5 (8)
O9i—Zn1—N3103.5 (3)C59—C58—C56120.0 (10)
O7—Zn1—N1107.2 (3)C59—C58—H40120.0
O9i—Zn1—N1117.3 (3)C56—C58—H40120.0
N3—Zn1—N1119.3 (3)C58—C59—C60121.0 (10)
O1i—Zn2—O6108.0 (3)C58—C59—H39119.5
O1i—Zn2—N7123.1 (3)C60—C59—H39119.5
O6—Zn2—N794.7 (3)C61—C60—C59118.9 (8)
O1i—Zn2—N6111.7 (3)C61—C60—C62121.3 (8)
O6—Zn2—N6117.8 (3)C59—C60—C62119.7 (8)
N7—Zn2—N6101.1 (3)C60—C61—C57120.8 (8)
O11—Zn3—O3ii110.0 (3)C60—C61—H35119.6
O11—Zn3—N12iii117.9 (3)C57—C61—H35119.6
O3ii—Zn3—N12iii105.7 (3)N11—C62—C60114.3 (7)
O11—Zn3—N20iv95.8 (3)N11—C62—H41A108.7
O3ii—Zn3—N20iv116.2 (3)C60—C62—H41A108.7
N12iii—Zn3—N20iv111.5 (3)N11—C62—H41B108.7
O4—C1—O3124.3 (8)C60—C62—H41B108.7
O4—C1—C2119.6 (8)H41A—C62—H41B107.6
O3—C1—C2116.1 (7)N11—C63—N12110.9 (7)
C7—C2—C3119.5 (8)N11—C63—H44124.5
C7—C2—C1119.5 (8)N12—C63—H44124.5
C3—C2—C1120.9 (7)C65—C64—N12108.4 (8)
C4—C3—C2119.8 (8)C65—C64—H43125.8
C4—C3—H62120.1N12—C64—H43125.8
C2—C3—H62120.1C64—C65—N11107.8 (8)
C3—C4—C5121.3 (8)C64—C65—H42126.1
C3—C4—H63119.3N11—C65—H42126.1
C5—C4—H63119.3O8—C66—O7122.5 (7)
C4—C5—C6119.4 (8)O8—C66—C67120.4 (8)
C4—C5—C8120.9 (7)O7—C66—C67117.1 (8)
C6—C5—C8119.7 (7)C72—C67—C68118.8 (7)
C5—C6—C7119.7 (8)C72—C67—C66118.9 (8)
C5—C6—H58120.2C68—C67—C66122.2 (8)
C7—C6—H58120.2C69—C68—C67120.1 (8)
C2—C7—C6120.3 (8)C69—C68—H70119.9
C2—C7—H59119.9C67—C68—H70119.9
C6—C7—H59119.9C68—C69—C70121.9 (9)
N13—C8—N15124.8 (7)C68—C69—H67119.1
N13—C8—C5115.9 (7)C70—C69—H67119.1
N15—C8—C5119.3 (7)C69—C70—C71118.8 (8)
N14—C9—N15125.0 (7)C69—C70—C73122.6 (8)
N14—C9—C10118.5 (7)C71—C70—C73118.6 (8)
N15—C9—C10116.5 (7)C72—C71—C70119.7 (9)
C16—C10—C11116.9 (7)C72—C71—H68120.2
C16—C10—C9121.5 (7)C70—C71—H68120.2
C11—C10—C9121.6 (7)C71—C72—C67120.7 (8)
C12—C11—C10121.4 (8)C71—C72—H66119.7
C12—C11—H5'119.3C67—C72—H66119.7
C10—C11—H5'119.3N16—C73—N17124.0 (7)
N22—C012—O22143 (2)N16—C73—C70116.4 (7)
N22—C012—H012108.4N17—C73—C70119.6 (7)
O22—C012—H012108.4N16—C74—N18124.0 (8)
C11—C12—C13120.4 (8)N16—C74—C83116.2 (7)
C11—C12—H87'119.8N18—C74—C83119.8 (7)
C13—C12—H87'119.8N17—C75—N18126.0 (7)
C14—C13—C12118.4 (7)N17—C75—C76117.4 (7)
C14—C13—C15120.8 (7)N18—C75—C76116.6 (6)
C12—C13—C15120.5 (7)C82—C76—C77118.1 (8)
C16—C14—C13121.1 (8)C82—C76—C75120.8 (7)
C16—C14—H86'119.5C77—C76—C75121.0 (7)
C13—C14—H86'119.5C78—C77—C76120.9 (8)
O2—C15—O1124.1 (7)C78—C77—H83119.5
O2—C15—C13120.6 (8)C76—C77—H83119.5
O1—C15—C13115.3 (7)C77—C78—C79121.4 (8)
C14—C16—C10121.7 (8)C77—C78—H82119.3
C14—C16—H55119.1C79—C78—H82119.3
C10—C16—H55119.1C80—C79—C78117.9 (8)
N13—C17—N14124.6 (7)C80—C79—C81120.9 (8)
N13—C17—C19117.2 (7)C78—C79—C81121.1 (8)
N14—C17—C19118.1 (7)C79—C80—C82121.0 (8)
C93—C18—C19120.8 (8)C79—C80—H80119.5
C93—C18—H48119.6C82—C80—H80119.5
C19—C18—H48119.6O12—C81—O11126.0 (9)
C18—C19—C20120.1 (8)O12—C81—C79119.8 (9)
C18—C19—C17120.5 (7)O11—C81—C79114.2 (8)
C20—C19—C17119.4 (7)C76—C82—C80120.6 (8)
C21—C20—C19118.2 (7)C76—C82—H79119.7
C21—C20—H49120.9C80—C82—H79119.7
C19—C20—H49120.9C86—C83—C84118.2 (8)
C22—C21—C20121.0 (8)C86—C83—C74118.6 (7)
C22—C21—H47119.5C84—C83—C74122.9 (7)
C20—C21—H47119.5C85—C84—C83120.2 (8)
C21—C22—C93119.7 (7)C85—C84—H74119.9
C21—C22—C23119.2 (7)C83—C84—H74119.9
C93—C22—C23121.0 (7)C84—C85—C88121.1 (8)
O5—C23—O6124.1 (8)C84—C85—H75119.5
O5—C23—C22118.0 (8)C88—C85—H75119.5
O6—C23—C22118.0 (7)C87—C86—C83120.7 (9)
C25—C24—N7109.0 (9)C87—C86—H76119.7
C25—C24—H13125.5C83—C86—H76119.7
N7—C24—H13125.5C88—C87—C86121.2 (10)
N8—C25—C24107.7 (8)C88—C87—H1'119.4
N8—C25—H12126.1C86—C87—H1'119.4
C24—C25—H12126.1C87—C88—C85118.6 (9)
N8—C26—N7111.5 (9)C87—C88—C89118.5 (8)
N8—C26—H14124.2C85—C88—C89122.4 (8)
N7—C26—H14124.2O10—C89—O9122.7 (8)
N8—C27—C28110.5 (8)O10—C89—C88118.3 (8)
N8—C27—H11A109.6O9—C89—C88119.0 (8)
C28—C27—H11A109.6C18—C93—C22120.1 (7)
N8—C27—H11B109.6C18—C93—H93119.9
C28—C27—H11B109.6C22—C93—H93119.9
H11A—C27—H11B108.1O20—C95—N21126.1 (14)
C29—C28—C33121.1 (9)O20—C95—H95116.9
C29—C28—C27119.4 (8)N21—C95—H95116.9
C33—C28—C27119.5 (7)N21—C96—H96A109.5
C30—C29—C28117.6 (9)N21—C96—H96B109.5
C30—C29—H10121.2H96A—C96—H96B109.5
C28—C29—H10121.2N21—C96—H96C109.5
C29—C30—C31123.4 (9)H96A—C96—H96C109.5
C29—C30—H5118.3H96B—C96—H96C109.5
C31—C30—H5118.3N21—C97—H97A109.5
C32—C31—C30119.3 (10)N21—C97—H97B109.5
C32—C31—H6120.3H97A—C97—H97B109.5
C30—C31—H6120.3N21—C97—H97C109.5
C31—C32—C33119.6 (9)H97A—C97—H97C109.5
C31—C32—C34121.5 (9)H97B—C97—H97C109.5
C33—C32—C34118.9 (8)O21—C98—N23121 (2)
C28—C33—C32119.0 (8)O21—C98—H98119.4
C28—C33—H9120.5N23—C98—H98119.4
C32—C33—H9120.5N23—C99—H99A109.5
N19—C34—C32114.2 (8)N23—C99—H99B109.5
N19—C34—H4A108.7H99A—C99—H99B109.5
C32—C34—H4A108.7N23—C99—H99C109.5
N19—C34—H4B108.7H99A—C99—H99C109.5
C32—C34—H4B108.7H99B—C99—H99C109.5
H4A—C34—H4B107.6N23—C100—H10A109.5
N20—C35—N19112.7 (9)N23—C100—H10B109.5
N20—C35—H2123.7H10A—C100—H10B109.5
N19—C35—H2123.7N23—C100—H10C109.5
C37—C36—N19106.5 (9)H10A—C100—H10C109.5
C37—C36—H3126.7H10B—C100—H10C109.5
N19—C36—H3126.7N22—C102—H10D109.5
C36—C37—N20109.9 (8)N22—C102—H10E109.5
C36—C37—H1125.0H10D—C102—H10E109.5
N20—C37—H1125.0N22—C102—H10F109.5
N6—C38—C40108.5 (8)H10D—C102—H10F109.5
N6—C38—H16125.8H10E—C102—H10F109.5
C40—C38—H16125.8N22—C103—H10G109.5
N6—C39—N5111.7 (8)N22—C103—H10H109.5
N6—C39—H18124.1H10G—C103—H10H109.5
N5—C39—H18124.1N22—C103—H10I109.5
N5—C40—C38106.0 (8)H10G—C103—H10I109.5
N5—C40—H17127.0H10H—C103—H10I109.5
C38—C40—H17127.0C52—N1—C53106.6 (7)
C44—C41—N5108.6 (7)C52—N1—Zn1125.2 (6)
C44—C41—H19A110.0C53—N1—Zn1127.8 (6)
N5—C41—H19A110.0C52—N2—C54106.6 (7)
C44—C41—H19B110.0C52—N2—C55127.4 (7)
N5—C41—H19B110.0C54—N2—C55125.9 (7)
H19A—C41—H19B108.4C51—N3—C50105.7 (8)
C45—C42—C44119.4 (10)C51—N3—Zn1118.7 (6)
C45—C42—H21120.3C50—N3—Zn1133.3 (7)
C44—C42—H21120.3C51—N4—C49104.8 (8)
C44—C43—C47122.2 (9)C51—N4—C48125.1 (8)
C44—C43—H25118.9C49—N4—C48130.0 (9)
C47—C43—H25118.9C39—N5—C40107.5 (8)
C43—C44—C42119.1 (9)C39—N5—C41126.2 (7)
C43—C44—C41120.9 (9)C40—N5—C41126.1 (8)
C42—C44—C41120.0 (9)C39—N6—C38106.3 (7)
C42—C45—C46120.4 (10)C39—N6—Zn2129.9 (6)
C42—C45—H22119.8C38—N6—Zn2123.7 (6)
C46—C45—H22119.8C26—N7—C24104.3 (7)
C45—C46—C47120.1 (9)C26—N7—Zn2122.4 (6)
C45—C46—H23119.9C24—N7—Zn2132.6 (6)
C47—C46—H23119.9C26—N8—C25107.5 (7)
C43—C47—C46118.8 (9)C26—N8—C27125.0 (9)
C43—C47—C48121.0 (9)C25—N8—C27127.4 (8)
C46—C47—C48120.2 (9)C63—N11—C65106.8 (7)
N4—C48—C47110.2 (7)C63—N11—C62126.1 (7)
N4—C48—H27A109.6C65—N11—C62127.1 (7)
C47—C48—H27A109.6C63—N12—C64106.2 (7)
N4—C48—H27B109.6C63—N12—Zn3v123.7 (6)
C47—C48—H27B109.6C64—N12—Zn3v129.6 (6)
H27A—C48—H27B108.1C8—N13—C17115.6 (7)
C50—C49—N4110.0 (9)C9—N14—C17114.8 (7)
C50—C49—H31125.0C9—N15—C8115.2 (7)
N4—C49—H31125.0C73—N16—C74117.0 (7)
C49—C50—N3107.2 (9)C75—N17—C73114.9 (7)
C49—C50—H30126.4C74—N18—C75114.1 (6)
N3—C50—H30126.4C35—N19—C36106.1 (8)
N3—C51—N4112.2 (8)C35—N19—C34126.5 (8)
N3—C51—H28123.9C36—N19—C34127.4 (8)
N4—C51—H28123.9C35—N20—C37104.8 (8)
N1—C52—N2111.2 (7)C35—N20—Zn3vi131.0 (6)
N1—C52—H33124.4C37—N20—Zn3vi124.2 (6)
N2—C52—H33124.4C96—N21—C95119.9 (15)
C54—C53—N1109.0 (7)C96—N21—C97119.3 (16)
C54—C53—H87125.5C95—N21—C97120.8 (13)
N1—C53—H87125.5C012—N22—C103125 (2)
C53—C54—N2106.5 (7)C012—N22—C102120 (2)
C53—C54—H32126.7C103—N22—C102114.4 (19)
N2—C54—H32126.7C98—N23—C100125.5 (18)
N2—C55—C57110.6 (7)C98—N23—C99113 (2)
N2—C55—H34A109.5C100—N23—C99121 (2)
C57—C55—H34A109.5C15—O1—Zn2vii111.7 (5)
N2—C55—H34B109.5C1—O3—Zn3viii112.3 (5)
C57—C55—H34B109.5C23—O6—Zn2116.2 (5)
H34A—C55—H34B108.1C66—O7—Zn1112.2 (5)
C58—C56—C57120.1 (9)C89—O9—Zn1vii107.4 (6)
C58—C56—H36120.0C81—O11—Zn3127.9 (6)
C57—C56—H36120.0H1WA—O1W—H1WB102 (4)
C56—C57—C61119.1 (8)H2WA—O2W—H2WB107 (4)
O4—C1—C2—C726.3 (12)C78—C79—C81—O126.3 (13)
O3—C1—C2—C7153.3 (8)C80—C79—C81—O118.4 (12)
O4—C1—C2—C3156.4 (9)C78—C79—C81—O11173.3 (8)
O3—C1—C2—C324.0 (12)C77—C76—C82—C800.8 (13)
C7—C2—C3—C40.1 (13)C75—C76—C82—C80179.8 (8)
C1—C2—C3—C4177.2 (8)C79—C80—C82—C762.1 (14)
C2—C3—C4—C52.5 (14)N16—C74—C83—C8611.0 (15)
C3—C4—C5—C62.8 (14)N18—C74—C83—C86169.0 (11)
C3—C4—C5—C8177.8 (8)N16—C74—C83—C84175.5 (9)
C4—C5—C6—C70.3 (14)N18—C74—C83—C844.5 (14)
C8—C5—C6—C7179.8 (8)C86—C83—C84—C850.5 (16)
C3—C2—C7—C62.5 (14)C74—C83—C84—C85173.0 (9)
C1—C2—C7—C6174.8 (8)C83—C84—C85—C880.6 (15)
C5—C6—C7—C22.3 (14)C84—C83—C86—C870 (2)
C4—C5—C8—N138.0 (12)C74—C83—C86—C87174.0 (13)
C6—C5—C8—N13171.5 (8)C83—C86—C87—C881 (2)
C4—C5—C8—N15170.5 (8)C86—C87—C88—C851 (2)
C6—C5—C8—N1510.1 (13)C86—C87—C88—C89171.7 (13)
N14—C9—C10—C16178.8 (9)C84—C85—C88—C870.0 (16)
N15—C9—C10—C162.5 (13)C84—C85—C88—C89172.1 (9)
N14—C9—C10—C111.3 (13)C87—C88—C89—O105.2 (15)
N15—C9—C10—C11177.5 (8)C85—C88—C89—O10177.4 (9)
C16—C10—C11—C121.7 (14)C87—C88—C89—O9173.0 (10)
C9—C10—C11—C12178.2 (8)C85—C88—C89—O90.8 (14)
C10—C11—C12—C130.3 (14)C19—C18—C93—C223.1 (15)
C11—C12—C13—C140.4 (13)C21—C22—C93—C181.2 (15)
C11—C12—C13—C15173.4 (8)C23—C22—C93—C18178.2 (9)
C12—C13—C14—C161.6 (14)N2—C52—N1—C530.1 (10)
C15—C13—C14—C16175.4 (9)N2—C52—N1—Zn1173.1 (5)
C14—C13—C15—O2175.9 (8)C54—C53—N1—C520.2 (10)
C12—C13—C15—O22.3 (12)C54—C53—N1—Zn1173.1 (6)
C14—C13—C15—O11.9 (12)N1—C52—N2—C540.2 (10)
C12—C13—C15—O1175.6 (8)N1—C52—N2—C55178.0 (8)
C13—C14—C16—C103.8 (15)C53—C54—N2—C520.3 (10)
C11—C10—C16—C143.7 (14)C53—C54—N2—C55178.2 (8)
C9—C10—C16—C14176.2 (9)C57—C55—N2—C5275.3 (11)
C93—C18—C19—C203.6 (15)C57—C55—N2—C54102.2 (10)
C93—C18—C19—C17178.1 (9)N4—C51—N3—C502.3 (11)
N13—C17—C19—C1816.3 (14)N4—C51—N3—Zn1162.6 (6)
N14—C17—C19—C18161.1 (9)C49—C50—N3—C511.0 (11)
N13—C17—C19—C20162.0 (9)C49—C50—N3—Zn1160.7 (8)
N14—C17—C19—C2020.7 (14)N3—C51—N4—C492.6 (11)
C18—C19—C20—C212.2 (16)N3—C51—N4—C48175.0 (8)
C17—C19—C20—C21179.5 (10)C50—C49—N4—C511.8 (12)
C19—C20—C21—C220.3 (17)C50—C49—N4—C48175.5 (10)
C20—C21—C22—C930.2 (16)C47—C48—N4—C5141.5 (13)
C20—C21—C22—C23176.9 (10)C47—C48—N4—C49135.4 (11)
C21—C22—C23—O5145.2 (10)N6—C39—N5—C400.4 (10)
C93—C22—C23—O531.8 (13)N6—C39—N5—C41176.0 (7)
C21—C22—C23—O635.1 (13)C38—C40—N5—C391.4 (10)
C93—C22—C23—O6147.9 (9)C38—C40—N5—C41177.0 (8)
N7—C24—C25—N80.6 (12)C44—C41—N5—C3940.1 (11)
N8—C27—C28—C29125.4 (10)C44—C41—N5—C40145.1 (9)
N8—C27—C28—C3352.4 (14)N5—C39—N6—C380.7 (10)
C33—C28—C29—C300.5 (15)N5—C39—N6—Zn2177.2 (6)
C27—C28—C29—C30177.3 (11)C40—C38—N6—C391.6 (10)
C28—C29—C30—C312.1 (19)C40—C38—N6—Zn2176.5 (6)
C29—C30—C31—C323.8 (19)N8—C26—N7—C241.9 (11)
C30—C31—C32—C332.6 (16)N8—C26—N7—Zn2169.5 (6)
C30—C31—C32—C34179.2 (10)C25—C24—N7—C261.5 (11)
C29—C28—C33—C321.5 (15)C25—C24—N7—Zn2168.7 (7)
C27—C28—C33—C32176.3 (9)N7—C26—N8—C251.6 (11)
C31—C32—C33—C280.1 (14)N7—C26—N8—C27178.5 (9)
C34—C32—C33—C28176.8 (9)C24—C25—N8—C260.6 (12)
C31—C32—C34—N19110.1 (11)C24—C25—N8—C27179.5 (9)
C33—C32—C34—N1966.6 (12)C28—C27—N8—C26133.9 (10)
N19—C36—C37—N200.6 (12)C28—C27—N8—C2546.3 (15)
N6—C38—C40—N51.8 (11)N12—C63—N11—C650.9 (10)
C47—C43—C44—C420.5 (14)N12—C63—N11—C62180.0 (7)
C47—C43—C44—C41177.6 (8)C64—C65—N11—C630.6 (10)
C45—C42—C44—C431.4 (14)C64—C65—N11—C62179.7 (8)
C45—C42—C44—C41176.6 (9)C60—C62—N11—C63101.9 (10)
N5—C41—C44—C43101.5 (10)C60—C62—N11—C6577.0 (11)
N5—C41—C44—C4276.5 (10)N11—C63—N12—C640.8 (10)
C44—C42—C45—C461.3 (16)N11—C63—N12—Zn3v171.7 (6)
C42—C45—C46—C470.2 (16)C65—C64—N12—C630.4 (10)
C44—C43—C47—C460.7 (14)C65—C64—N12—Zn3v171.6 (6)
C44—C43—C47—C48179.7 (9)N15—C8—N13—C170.0 (13)
C45—C46—C47—C430.8 (15)C5—C8—N13—C17178.3 (8)
C45—C46—C47—C48179.5 (9)N14—C17—N13—C80.1 (13)
C43—C47—C48—N453.3 (12)C19—C17—N13—C8177.2 (8)
C46—C47—C48—N4127.0 (10)N15—C9—N14—C170.7 (13)
N4—C49—C50—N30.5 (13)C10—C9—N14—C17178.0 (8)
N1—C53—C54—N20.3 (11)N13—C17—N14—C90.2 (13)
C58—C56—C57—C612.8 (16)C19—C17—N14—C9176.9 (8)
C58—C56—C57—C55178.8 (10)N14—C9—N15—C80.8 (13)
N2—C55—C57—C5670.0 (11)C10—C9—N15—C8177.9 (8)
N2—C55—C57—C61106.0 (9)N13—C8—N15—C90.4 (13)
C57—C56—C58—C591.5 (19)C5—C8—N15—C9177.9 (8)
C56—C58—C59—C600.5 (19)N17—C73—N16—C741.3 (13)
C58—C59—C60—C610.9 (16)C70—C73—N16—C74177.6 (8)
C58—C59—C60—C62177.7 (10)N18—C74—N16—C732.3 (13)
C59—C60—C61—C572.3 (13)C83—C74—N16—C73177.7 (8)
C62—C60—C61—C57179.0 (8)N18—C75—N17—C730.7 (13)
C56—C57—C61—C603.2 (13)C76—C75—N17—C73178.7 (7)
C55—C57—C61—C60179.2 (8)N16—C73—N17—C750.1 (13)
C61—C60—C62—N11111.5 (9)C70—C73—N17—C75179.0 (8)
C59—C60—C62—N1171.8 (11)N16—C74—N18—C751.7 (13)
N12—C64—C65—N110.1 (10)C83—C74—N18—C75178.2 (8)
O8—C66—C67—C7212.0 (13)N17—C75—N18—C740.2 (13)
O7—C66—C67—C72167.4 (9)C76—C75—N18—C74179.6 (8)
O8—C66—C67—C68168.2 (9)N20—C35—N19—C360.5 (11)
O7—C66—C67—C6812.4 (13)N20—C35—N19—C34178.8 (8)
C72—C67—C68—C691.5 (15)C37—C36—N19—C350.1 (11)
C66—C67—C68—C69178.3 (9)C37—C36—N19—C34179.4 (9)
C67—C68—C69—C701.8 (16)C32—C34—N19—C3587.5 (12)
C68—C69—C70—C712.6 (16)C32—C34—N19—C3693.3 (12)
C68—C69—C70—C73177.7 (9)N19—C35—N20—C370.8 (11)
C69—C70—C71—C723.1 (16)N19—C35—N20—Zn3vi177.5 (6)
C73—C70—C71—C72177.1 (9)C36—C37—N20—C350.9 (11)
C70—C71—C72—C673.0 (17)C36—C37—N20—Zn3vi177.6 (7)
C68—C67—C72—C712.1 (15)O20—C95—N21—C960 (3)
C66—C67—C72—C71177.7 (9)O20—C95—N21—C97177.5 (14)
C69—C70—C73—N16176.9 (9)O22—C012—N22—C10328 (8)
C71—C70—C73—N163.4 (13)O22—C012—N22—C102163 (3)
C69—C70—C73—N172.1 (14)O21—C98—N23—C100173 (3)
C71—C70—C73—N17177.6 (9)O21—C98—N23—C991 (5)
N17—C75—C76—C82168.2 (8)O2—C15—O1—Zn2vii14.6 (10)
N18—C75—C76—C8211.3 (12)C13—C15—O1—Zn2vii163.2 (5)
N17—C75—C76—C7712.4 (13)O4—C1—O3—Zn3viii8.6 (11)
N18—C75—C76—C77168.1 (8)C2—C1—O3—Zn3viii171.0 (6)
C82—C76—C77—C781.5 (13)O5—C23—O6—Zn25.8 (12)
C75—C76—C77—C78177.9 (8)C22—C23—O6—Zn2174.5 (6)
C76—C77—C78—C792.5 (14)O8—C66—O7—Zn113.6 (11)
C77—C78—C79—C801.2 (14)C67—C66—O7—Zn1165.8 (6)
C77—C78—C79—C81179.6 (8)O10—C89—O9—Zn1vii4.3 (10)
C78—C79—C80—C821.0 (14)C88—C89—O9—Zn1vii173.8 (6)
C81—C79—C80—C82177.3 (8)O12—C81—O11—Zn318.0 (13)
C80—C79—C81—O12172.0 (9)C79—C81—O11—Zn3162.4 (6)
Symmetry codes: (i) x+1, y, z; (ii) x, y, z+1/2; (iii) x, y+3, z+1/2; (iv) x1, y+1, z; (v) x, y+3, z1/2; (vi) x+1, y1, z; (vii) x1, y, z; (viii) x, y, z1/2.
 

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