metal-organic compounds
In the crystal structure of the title compound, [Zn2(C8H4O4)2(C2H6OS)2]·5C2H6OS, four independent carboxylate units of the 1,4-benzenedicarboxylate groups chelate to two Zn atoms to give rise to —O—C—O—ZnZn— rings, the four O atoms around each zinc atom forming a square, above which is a dimethyl sulfoxide (DMSO) molecule and below which is the other Zn atom. The bridging mode of the 1,4-benzenedicarboxylate groups, one of which lies on a general position and the other two on inversion centers, leads to a layer structure having DMSO molecules between the layers. The uncoordinated solvent molecules account for about 80% of the volume of the unit cell.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805023986/lh6473sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805023986/lh6473Isup2.hkl |
CCDC reference: 282542
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.045
- wR factor = 0.121
- Data-to-parameter ratio = 18.8
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.41 Ratio
Author Response: The lattice DMSO molecules are disordered. |
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.17 Ratio
Author Response: The lattice DMSO molecules are disordered. |
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S2
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S2' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S3 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S3' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S4 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S4' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S6 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S7 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.21 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.06 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.60 PLAT301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 38.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact C20 .. S4' .. 3.26 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C27 .. S2' .. 3.22 Ang.
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Poly[[bis[(dimethyl sulfoxide)zinc(II)]-di-µ4-benzene-1,4-dicarboxylato]
dimethyl sulfoxide pentasolvate] top
Crystal data top
[Zn2(C8H4O4)2(C2H6OS)2]·5C2H6OS | Z = 2 |
Mr = 1005.86 | F(000) = 1044 |
Triclinic, P1 | Dx = 1.491 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.4449 (4) Å | Cell parameters from 7024 reflections |
b = 10.9120 (5) Å | θ = 2.4–28.1° |
c = 20.9707 (9) Å | µ = 1.46 mm−1 |
α = 81.311 (1)° | T = 173 K |
β = 80.278 (1)° | Column, colorless |
γ = 73.004 (1)° | 0.40 × 0.33 × 0.27 mm |
V = 2239.8 (2) Å3 |
Data collection top
Bruker APEX area-detector diffractometer | 9977 independent reflections |
Radiation source: fine-focus sealed tube | 9104 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 27.5°, θmin = 1.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −13→13 |
Tmin = 0.546, Tmax = 0.674 | k = −13→13 |
25259 measured reflections | l = −26→27 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.121 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.067P)2 + 4.2336P] where P = (Fo2 + 2Fc2)/3 |
9977 reflections | (Δ/σ)max = 0.001 |
530 parameters | Δρmax = 1.47 e Å−3 |
66 restraints | Δρmin = −0.95 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.39107 (3) | 0.42842 (3) | 0.274763 (14) | 0.01377 (9) | |
Zn2 | 0.12470 (3) | 0.51717 (3) | 0.228233 (14) | 0.01355 (9) | |
S1 | −0.06700 (8) | 0.64506 (8) | 0.12542 (4) | 0.02660 (17) | |
S2 | 0.67965 (8) | 0.43696 (8) | 0.25983 (4) | 0.0239 (3) | 0.878 (3) |
O10 | 0.5737 (2) | 0.3714 (2) | 0.30086 (11) | 0.0274 (5) | 0.878 (3) |
C19 | 0.7001 (5) | 0.5431 (5) | 0.3086 (2) | 0.0551 (12) | 0.878 (3) |
H19A | 0.6188 | 0.6160 | 0.3120 | 0.083* | 0.878 (3) |
H19B | 0.7782 | 0.5748 | 0.2892 | 0.083* | 0.878 (3) |
H19C | 0.7149 | 0.4986 | 0.3520 | 0.083* | 0.878 (3) |
C20 | 0.8332 (5) | 0.3135 (5) | 0.2589 (4) | 0.099 (3) | 0.878 (3) |
H20A | 0.8311 | 0.2480 | 0.2321 | 0.148* | 0.878 (3) |
H20B | 0.8453 | 0.2739 | 0.3034 | 0.148* | 0.878 (3) |
H20C | 0.9084 | 0.3502 | 0.2405 | 0.148* | 0.878 (3) |
S3 | 0.2012 (2) | 1.04596 (16) | 0.44968 (9) | 0.0492 (6) | 0.628 (3) |
O11 | 0.1760 (4) | 0.9864 (3) | 0.51946 (17) | 0.0607 (9) | 0.628 (3) |
C21 | 0.3098 (4) | 1.1416 (4) | 0.4510 (2) | 0.0532 (11) | 0.628 (3) |
H21A | 0.3935 | 1.0875 | 0.4668 | 0.080* | 0.628 (3) |
H21B | 0.2657 | 1.2086 | 0.4800 | 0.080* | 0.628 (3) |
H21C | 0.3307 | 1.1819 | 0.4069 | 0.080* | 0.628 (3) |
C22 | 0.0571 (7) | 1.1589 (8) | 0.4253 (4) | 0.146 (5) | 0.628 (3) |
H22A | −0.0109 | 1.1150 | 0.4223 | 0.219* | 0.628 (3) |
H22B | 0.0804 | 1.2035 | 0.3826 | 0.219* | 0.628 (3) |
H22C | 0.0209 | 1.2217 | 0.4571 | 0.219* | 0.628 (3) |
S4 | −0.02008 (14) | 0.29370 (12) | 0.05385 (6) | 0.0513 (4) | 0.910 (4) |
O12 | −0.1247 (4) | 0.3888 (4) | 0.0933 (3) | 0.0903 (15) | 0.910 (4) |
C23 | 0.1403 (5) | 0.3019 (6) | 0.0691 (3) | 0.0682 (16) | 0.910 (4) |
H23A | 0.1542 | 0.3856 | 0.0502 | 0.102* | 0.910 (4) |
H23B | 0.2119 | 0.2328 | 0.0492 | 0.102* | 0.910 (4) |
H23C | 0.1428 | 0.2918 | 0.1161 | 0.102* | 0.910 (4) |
C24 | −0.0124 (6) | 0.1350 (5) | 0.0928 (3) | 0.0661 (14) | 0.910 (4) |
H24A | −0.0957 | 0.1135 | 0.0895 | 0.099* | 0.910 (4) |
H24B | −0.0024 | 0.1312 | 0.1387 | 0.099* | 0.910 (4) |
H24C | 0.0651 | 0.0731 | 0.0715 | 0.099* | 0.910 (4) |
S5 | 0.78156 (13) | −0.03563 (14) | 0.29604 (7) | 0.0574 (5) | 0.943 (5) |
O13 | 0.7284 (4) | −0.0638 (5) | 0.2412 (2) | 0.1044 (19) | 0.943 (5) |
C25 | 0.6438 (4) | 0.0300 (4) | 0.3543 (2) | 0.0495 (11) | 0.943 (5) |
H25A | 0.5923 | 0.1147 | 0.3362 | 0.074* | 0.943 (5) |
H25B | 0.6779 | 0.0393 | 0.3936 | 0.074* | 0.943 (5) |
H25C | 0.5850 | −0.0276 | 0.3655 | 0.074* | 0.943 (5) |
C26 | 0.8495 (5) | −0.1837 (4) | 0.3432 (3) | 0.0506 (12) | 0.943 (5) |
H26A | 0.9297 | −0.2349 | 0.3179 | 0.076* | 0.943 (5) |
H26B | 0.7816 | −0.2320 | 0.3546 | 0.076* | 0.943 (5) |
H26C | 0.8746 | −0.1657 | 0.3831 | 0.076* | 0.943 (5) |
S6 | 0.45599 (11) | 0.74894 (10) | 0.46157 (5) | 0.0424 (2) | |
S7 | 0.32650 (11) | −0.10226 (10) | −0.02426 (6) | 0.0501 (3) | |
O1 | 0.3606 (2) | 0.2531 (2) | 0.27822 (11) | 0.0260 (5) | |
O2 | 0.1715 (2) | 0.32120 (19) | 0.23088 (11) | 0.0253 (5) | |
O3 | 0.3805 (2) | −0.3803 (2) | 0.25893 (12) | 0.0287 (5) | |
O4 | 0.1650 (2) | −0.3153 (2) | 0.24107 (12) | 0.0277 (5) | |
O5 | 0.2578 (2) | 0.4607 (2) | 0.35764 (10) | 0.0257 (5) | |
O6 | 0.0563 (2) | 0.5006 (2) | 0.32389 (10) | 0.0258 (5) | |
O7 | 0.4358 (2) | 0.4262 (2) | 0.17580 (10) | 0.0274 (5) | |
O8 | 0.2383 (2) | 0.5263 (2) | 0.13996 (10) | 0.0269 (5) | |
O9 | −0.0525 (2) | 0.5828 (2) | 0.19530 (10) | 0.0242 (4) | |
O14 | 0.5905 (3) | 0.6623 (4) | 0.44091 (18) | 0.0658 (10) | |
O15 | 0.2796 (3) | 0.0373 (3) | −0.01258 (16) | 0.0561 (8) | |
C1 | 0.2673 (3) | 0.2352 (3) | 0.25340 (14) | 0.0195 (5) | |
C2 | 0.2702 (3) | 0.0977 (3) | 0.25018 (14) | 0.0210 (6) | |
C3 | 0.1530 (3) | 0.0670 (3) | 0.24581 (19) | 0.0323 (7) | |
H3 | 0.0710 | 0.1334 | 0.2437 | 0.039* | |
C4 | 0.1539 (3) | −0.0597 (3) | 0.24444 (18) | 0.0306 (7) | |
H4 | 0.0727 | −0.0799 | 0.2416 | 0.037* | |
C5 | 0.2735 (3) | −0.1572 (3) | 0.24716 (14) | 0.0208 (6) | |
C6 | 0.3922 (3) | −0.1258 (3) | 0.24993 (17) | 0.0276 (7) | |
H6 | 0.4749 | −0.1917 | 0.2506 | 0.033* | |
C7 | 0.3903 (3) | 0.0012 (3) | 0.25170 (17) | 0.0271 (6) | |
H7 | 0.4715 | 0.0220 | 0.2540 | 0.033* | |
C8 | 0.2728 (3) | −0.2955 (3) | 0.24895 (14) | 0.0211 (6) | |
C9 | 0.1316 (3) | 0.4843 (3) | 0.36704 (13) | 0.0204 (6) | |
C10 | 0.0636 (3) | 0.4938 (3) | 0.43608 (13) | 0.0199 (5) | |
C11 | 0.1402 (3) | 0.4689 (3) | 0.48715 (14) | 0.0229 (6) | |
H11 | 0.2359 | 0.4475 | 0.4785 | 0.027* | |
C12 | −0.0769 (3) | 0.5247 (3) | 0.44931 (13) | 0.0228 (6) | |
H12 | −0.1295 | 0.5414 | 0.4146 | 0.027* | |
C13 | 0.3645 (3) | 0.4801 (3) | 0.13188 (13) | 0.0200 (6) | |
C14 | 0.4348 (3) | 0.4902 (3) | 0.06337 (13) | 0.0182 (5) | |
C15 | 0.5755 (3) | 0.4562 (3) | 0.05180 (13) | 0.0204 (6) | |
H15 | 0.6268 | 0.4265 | 0.0872 | 0.025* | |
C16 | 0.3597 (3) | 0.5342 (3) | 0.01139 (13) | 0.0203 (5) | |
H16 | 0.2638 | 0.5578 | 0.0193 | 0.024* | |
C17 | −0.0355 (4) | 0.7977 (3) | 0.12255 (18) | 0.0378 (8) | |
H17A | 0.0614 | 0.7855 | 0.1221 | 0.057* | |
H17B | −0.0856 | 0.8397 | 0.1609 | 0.057* | |
H17C | −0.0648 | 0.8517 | 0.0831 | 0.057* | |
C18 | −0.2444 (4) | 0.6977 (4) | 0.1257 (2) | 0.0477 (10) | |
H18A | −0.2793 | 0.6229 | 0.1273 | 0.072* | |
H18B | −0.2656 | 0.7554 | 0.0860 | 0.072* | |
H18C | −0.2864 | 0.7438 | 0.1638 | 0.072* | |
C27 | 0.4016 (6) | 0.6858 (5) | 0.5409 (2) | 0.0655 (15) | |
H27A | 0.4565 | 0.6986 | 0.5716 | 0.098* | |
H27B | 0.4117 | 0.5935 | 0.5416 | 0.098* | |
H27C | 0.3065 | 0.7304 | 0.5535 | 0.098* | |
C28 | 0.3381 (5) | 0.7109 (6) | 0.4207 (2) | 0.0592 (12) | |
H28A | 0.3531 | 0.7397 | 0.3741 | 0.089* | |
H28B | 0.2460 | 0.7546 | 0.4387 | 0.089* | |
H28C | 0.3506 | 0.6175 | 0.4267 | 0.089* | |
C29 | 0.4536 (6) | −0.1780 (5) | 0.0257 (3) | 0.0702 (16) | |
H29A | 0.4128 | −0.1831 | 0.0713 | 0.105* | |
H29B | 0.5196 | −0.1280 | 0.0198 | 0.105* | |
H29C | 0.4989 | −0.2652 | 0.0137 | 0.105* | |
C30 | 0.4317 (7) | −0.1081 (6) | −0.1019 (3) | 0.0786 (17) | |
H30A | 0.3754 | −0.0692 | −0.1366 | 0.118* | |
H30B | 0.4786 | −0.1980 | −0.1087 | 0.118* | |
H30C | 0.4981 | −0.0603 | −0.1027 | 0.118* | |
S2' | 0.7056 (6) | 0.3763 (6) | 0.3080 (3) | 0.035 (2) | 0.122 (3) |
O10' | 0.5737 (2) | 0.3714 (2) | 0.30086 (11) | 0.0274 (5) | 0.122 |
C19' | 0.7001 (5) | 0.5431 (5) | 0.3086 (2) | 0.0551 (12) | 0.122 |
H19D | 0.6217 | 0.5841 | 0.3385 | 0.083* | 0.122 (3) |
H19E | 0.6928 | 0.5880 | 0.2646 | 0.083* | 0.122 (3) |
H19F | 0.7829 | 0.5479 | 0.3230 | 0.083* | 0.122 (3) |
C20' | 0.8332 (5) | 0.3135 (5) | 0.2589 (4) | 0.099 (3) | 0.122 |
H20D | 0.8389 | 0.2225 | 0.2581 | 0.148* | 0.122 (3) |
H20E | 0.9153 | 0.3204 | 0.2730 | 0.148* | 0.122 (3) |
H20F | 0.8241 | 0.3590 | 0.2151 | 0.148* | 0.122 (3) |
S3' | 0.1432 (3) | 1.1203 (3) | 0.48592 (13) | 0.0427 (8) | 0.372 (3) |
O11' | 0.1760 (4) | 0.9864 (3) | 0.51946 (17) | 0.0607 (9) | 0.372 |
C21' | 0.3098 (4) | 1.1416 (4) | 0.4510 (2) | 0.0532 (11) | 0.372 |
H21D | 0.3679 | 1.1224 | 0.4854 | 0.080* | 0.372 (3) |
H21E | 0.2997 | 1.2308 | 0.4315 | 0.080* | 0.372 (3) |
H21F | 0.3507 | 1.0829 | 0.4175 | 0.080* | 0.372 (3) |
C22' | 0.0571 (7) | 1.1589 (8) | 0.4253 (4) | 0.146 (5) | 0.372 |
H22D | −0.0333 | 1.1475 | 0.4397 | 0.219* | 0.372 (3) |
H22E | 0.1029 | 1.1034 | 0.3909 | 0.219* | 0.372 (3) |
H22F | 0.0496 | 1.2491 | 0.4083 | 0.219* | 0.372 (3) |
S4' | −0.0173 (8) | 0.2899 (8) | 0.1101 (6) | 0.052 (4) | 0.090 (4) |
O12' | −0.1247 (4) | 0.3888 (4) | 0.0933 (3) | 0.0903 (15) | 0.090 |
C23' | 0.1403 (5) | 0.3019 (6) | 0.0691 (3) | 0.0682 (16) | 0.090 |
H23D | 0.1503 | 0.3873 | 0.0721 | 0.102* | 0.090 (4) |
H23E | 0.1463 | 0.2896 | 0.0232 | 0.102* | 0.090 (4) |
H23F | 0.2123 | 0.2356 | 0.0889 | 0.102* | 0.090 (4) |
C24' | −0.0124 (6) | 0.1350 (5) | 0.0928 (3) | 0.0661 (14) | 0.090 |
H24D | −0.0974 | 0.1152 | 0.1118 | 0.099* | 0.090 (4) |
H24E | 0.0630 | 0.0708 | 0.1113 | 0.099* | 0.090 (4) |
H24F | −0.0001 | 0.1331 | 0.0455 | 0.099* | 0.090 (4) |
S5' | 0.7456 (19) | −0.0988 (14) | 0.3088 (5) | 0.066 (8) | 0.057 (5) |
O13' | 0.7284 (4) | −0.0638 (5) | 0.2412 (2) | 0.1044 (19) | 0.057 |
C25' | 0.6438 (4) | 0.0300 (4) | 0.3543 (2) | 0.0495 (11) | 0.057 |
H25D | 0.5863 | 0.0949 | 0.3260 | 0.074* | 0.057 (5) |
H25E | 0.7023 | 0.0696 | 0.3713 | 0.074* | 0.057 (5) |
H25F | 0.5870 | −0.0039 | 0.3907 | 0.074* | 0.057 (5) |
C26' | 0.896 (6) | −0.155 (9) | 0.349 (4) | 0.0506 (12) | 0.057 |
H26D | 0.9518 | −0.2369 | 0.3337 | 0.076* | 0.057 (5) |
H26E | 0.8698 | −0.1679 | 0.3962 | 0.076* | 0.057 (5) |
H26F | 0.9473 | −0.0909 | 0.3391 | 0.076* | 0.057 (5) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.01530 (16) | 0.01268 (15) | 0.01310 (15) | −0.00445 (11) | −0.00010 (11) | −0.00148 (11) |
Zn2 | 0.01453 (15) | 0.01311 (15) | 0.01266 (15) | −0.00432 (11) | 0.00018 (11) | −0.00148 (11) |
S1 | 0.0307 (4) | 0.0271 (4) | 0.0214 (4) | −0.0061 (3) | −0.0088 (3) | 0.0019 (3) |
S2 | 0.0182 (4) | 0.0253 (4) | 0.0280 (5) | −0.0081 (3) | 0.0001 (3) | −0.0019 (3) |
O10 | 0.0183 (10) | 0.0301 (12) | 0.0349 (12) | −0.0078 (9) | −0.0070 (9) | −0.0007 (9) |
C19 | 0.051 (3) | 0.064 (3) | 0.062 (3) | −0.036 (2) | 0.014 (2) | −0.025 (2) |
C20 | 0.037 (3) | 0.042 (3) | 0.191 (8) | −0.005 (2) | 0.037 (4) | −0.003 (4) |
S3 | 0.0615 (11) | 0.0307 (8) | 0.0555 (11) | −0.0075 (7) | −0.0200 (9) | −0.0010 (7) |
O11 | 0.062 (2) | 0.0529 (19) | 0.068 (2) | −0.0246 (16) | −0.0208 (17) | 0.0217 (16) |
C21 | 0.043 (2) | 0.048 (2) | 0.065 (3) | −0.0136 (19) | −0.006 (2) | 0.009 (2) |
C22 | 0.084 (5) | 0.156 (8) | 0.197 (10) | −0.067 (5) | −0.072 (6) | 0.113 (7) |
S4 | 0.0650 (8) | 0.0449 (7) | 0.0528 (8) | −0.0161 (6) | −0.0336 (6) | −0.0013 (5) |
O12 | 0.047 (2) | 0.071 (3) | 0.155 (5) | 0.0087 (18) | −0.040 (2) | −0.040 (3) |
C23 | 0.047 (3) | 0.075 (4) | 0.093 (4) | −0.026 (3) | 0.005 (3) | −0.043 (3) |
C24 | 0.066 (3) | 0.058 (3) | 0.075 (4) | −0.023 (3) | −0.003 (3) | −0.005 (3) |
S5 | 0.0373 (6) | 0.0501 (9) | 0.0616 (8) | 0.0069 (5) | 0.0060 (5) | 0.0134 (6) |
O13 | 0.077 (3) | 0.134 (4) | 0.061 (3) | 0.042 (3) | −0.012 (2) | −0.023 (3) |
C25 | 0.041 (2) | 0.042 (2) | 0.054 (3) | 0.0074 (18) | −0.0043 (19) | −0.0114 (19) |
C26 | 0.044 (3) | 0.034 (2) | 0.062 (3) | 0.0038 (18) | −0.005 (2) | 0.000 (2) |
S6 | 0.0445 (5) | 0.0457 (5) | 0.0402 (5) | −0.0164 (4) | −0.0094 (4) | −0.0019 (4) |
S7 | 0.0432 (5) | 0.0352 (5) | 0.0701 (7) | −0.0078 (4) | −0.0118 (5) | −0.0012 (5) |
O1 | 0.0379 (12) | 0.0158 (10) | 0.0296 (11) | −0.0130 (9) | −0.0112 (9) | 0.0000 (8) |
O2 | 0.0302 (11) | 0.0114 (9) | 0.0344 (12) | −0.0044 (8) | −0.0057 (9) | −0.0037 (8) |
O3 | 0.0272 (11) | 0.0132 (10) | 0.0442 (14) | −0.0053 (8) | −0.0007 (10) | −0.0034 (9) |
O4 | 0.0324 (12) | 0.0171 (10) | 0.0379 (13) | −0.0108 (9) | −0.0083 (10) | −0.0040 (9) |
O5 | 0.0228 (10) | 0.0339 (12) | 0.0170 (10) | −0.0060 (9) | 0.0057 (8) | −0.0046 (8) |
O6 | 0.0276 (11) | 0.0369 (12) | 0.0131 (9) | −0.0116 (9) | 0.0029 (8) | −0.0041 (8) |
O7 | 0.0310 (12) | 0.0340 (12) | 0.0128 (9) | −0.0051 (10) | 0.0013 (8) | −0.0007 (8) |
O8 | 0.0243 (11) | 0.0318 (12) | 0.0185 (10) | −0.0044 (9) | 0.0064 (8) | −0.0006 (9) |
O9 | 0.0188 (10) | 0.0307 (11) | 0.0210 (10) | −0.0060 (9) | −0.0047 (8) | 0.0045 (8) |
O14 | 0.054 (2) | 0.082 (3) | 0.061 (2) | −0.0077 (18) | −0.0119 (16) | −0.0238 (19) |
O15 | 0.0578 (19) | 0.0379 (16) | 0.0588 (19) | 0.0077 (14) | −0.0067 (15) | −0.0047 (14) |
C1 | 0.0261 (14) | 0.0137 (12) | 0.0189 (13) | −0.0079 (11) | 0.0011 (11) | −0.0018 (10) |
C2 | 0.0269 (15) | 0.0134 (13) | 0.0244 (14) | −0.0075 (11) | −0.0042 (11) | −0.0022 (10) |
C3 | 0.0231 (15) | 0.0172 (15) | 0.058 (2) | −0.0034 (12) | −0.0104 (15) | −0.0052 (14) |
C4 | 0.0255 (15) | 0.0183 (15) | 0.051 (2) | −0.0077 (12) | −0.0086 (14) | −0.0068 (13) |
C5 | 0.0250 (14) | 0.0135 (13) | 0.0245 (14) | −0.0064 (11) | −0.0028 (11) | −0.0023 (10) |
C6 | 0.0220 (14) | 0.0159 (14) | 0.0436 (19) | −0.0038 (11) | −0.0043 (13) | −0.0023 (12) |
C7 | 0.0232 (15) | 0.0204 (14) | 0.0405 (18) | −0.0097 (12) | −0.0060 (13) | −0.0025 (13) |
C8 | 0.0280 (15) | 0.0150 (13) | 0.0202 (13) | −0.0080 (11) | 0.0013 (11) | −0.0030 (10) |
C9 | 0.0260 (14) | 0.0178 (13) | 0.0159 (13) | −0.0066 (11) | 0.0026 (11) | −0.0022 (10) |
C10 | 0.0219 (13) | 0.0204 (13) | 0.0154 (12) | −0.0049 (11) | 0.0025 (10) | −0.0031 (10) |
C11 | 0.0192 (13) | 0.0278 (15) | 0.0188 (14) | −0.0043 (11) | 0.0024 (11) | −0.0035 (11) |
C12 | 0.0236 (14) | 0.0297 (15) | 0.0135 (13) | −0.0063 (12) | −0.0006 (11) | −0.0015 (11) |
C13 | 0.0268 (14) | 0.0168 (13) | 0.0155 (13) | −0.0077 (11) | 0.0045 (11) | −0.0041 (10) |
C14 | 0.0233 (13) | 0.0180 (13) | 0.0125 (12) | −0.0067 (11) | 0.0021 (10) | −0.0015 (10) |
C15 | 0.0216 (14) | 0.0213 (14) | 0.0174 (13) | −0.0048 (11) | −0.0029 (11) | −0.0006 (10) |
C16 | 0.0181 (13) | 0.0227 (14) | 0.0188 (13) | −0.0052 (11) | −0.0001 (11) | −0.0013 (11) |
C17 | 0.051 (2) | 0.0297 (18) | 0.0346 (19) | −0.0139 (16) | −0.0127 (16) | 0.0061 (14) |
C18 | 0.0325 (19) | 0.055 (2) | 0.055 (2) | −0.0113 (18) | −0.0249 (18) | 0.016 (2) |
C27 | 0.092 (4) | 0.057 (3) | 0.032 (2) | −0.002 (3) | 0.000 (2) | 0.000 (2) |
C28 | 0.054 (3) | 0.082 (4) | 0.054 (3) | −0.032 (3) | −0.019 (2) | −0.006 (2) |
C29 | 0.079 (4) | 0.036 (2) | 0.103 (4) | −0.010 (2) | −0.047 (3) | 0.000 (2) |
C30 | 0.091 (4) | 0.054 (3) | 0.076 (4) | −0.006 (3) | 0.012 (3) | −0.011 (3) |
S2' | 0.023 (3) | 0.046 (4) | 0.035 (4) | −0.011 (3) | −0.008 (3) | 0.005 (3) |
O10' | 0.0183 (10) | 0.0301 (12) | 0.0349 (12) | −0.0078 (9) | −0.0070 (9) | −0.0007 (9) |
C19' | 0.051 (3) | 0.064 (3) | 0.062 (3) | −0.036 (2) | 0.014 (2) | −0.025 (2) |
C20' | 0.037 (3) | 0.042 (3) | 0.191 (8) | −0.005 (2) | 0.037 (4) | −0.003 (4) |
S3' | 0.0430 (15) | 0.0440 (16) | 0.0356 (14) | −0.0083 (12) | −0.0005 (11) | −0.0003 (11) |
O11' | 0.062 (2) | 0.0529 (19) | 0.068 (2) | −0.0246 (16) | −0.0208 (17) | 0.0217 (16) |
C21' | 0.043 (2) | 0.048 (2) | 0.065 (3) | −0.0136 (19) | −0.006 (2) | 0.009 (2) |
C22' | 0.084 (5) | 0.156 (8) | 0.197 (10) | −0.067 (5) | −0.072 (6) | 0.113 (7) |
S4' | 0.044 (6) | 0.057 (7) | 0.065 (8) | −0.022 (5) | −0.009 (5) | −0.015 (5) |
O12' | 0.047 (2) | 0.071 (3) | 0.155 (5) | 0.0087 (18) | −0.040 (2) | −0.040 (3) |
C23' | 0.047 (3) | 0.075 (4) | 0.093 (4) | −0.026 (3) | 0.005 (3) | −0.043 (3) |
C24' | 0.066 (3) | 0.058 (3) | 0.075 (4) | −0.023 (3) | −0.003 (3) | −0.005 (3) |
S5' | 0.069 (10) | 0.045 (10) | 0.092 (12) | −0.040 (8) | 0.026 (8) | −0.026 (8) |
O13' | 0.077 (3) | 0.134 (4) | 0.061 (3) | 0.042 (3) | −0.012 (2) | −0.023 (3) |
C25' | 0.041 (2) | 0.042 (2) | 0.054 (3) | 0.0074 (18) | −0.0043 (19) | −0.0114 (19) |
C26' | 0.044 (3) | 0.034 (2) | 0.062 (3) | 0.0038 (18) | −0.005 (2) | 0.000 (2) |
Geometric parameters (Å, º) top
Zn1—O1 | 2.018 (2) | O2—C1 | 1.257 (4) |
Zn1—O3i | 2.036 (2) | O3—C8 | 1.257 (4) |
Zn1—O5 | 2.040 (2) | O3—Zn1ii | 2.036 (2) |
Zn1—O7 | 2.051 (2) | O4—C8 | 1.248 (4) |
Zn1—O10 | 1.970 (2) | O4—Zn2ii | 2.056 (2) |
Zn1—Zn2 | 2.9473 (4) | O5—C9 | 1.254 (4) |
Zn2—O2 | 2.044 (2) | O6—C9 | 1.256 (4) |
Zn2—O4i | 2.056 (2) | O7—C13 | 1.250 (4) |
Zn2—O6 | 2.012 (2) | O8—C13 | 1.258 (4) |
Zn2—O8 | 2.029 (2) | C1—C2 | 1.503 (4) |
Zn2—O9 | 1.981 (2) | C2—C3 | 1.380 (4) |
S1—O9 | 1.532 (2) | C2—C7 | 1.384 (4) |
S1—C18 | 1.772 (4) | C3—C4 | 1.385 (4) |
S1—C17 | 1.780 (4) | C3—H3 | 0.9500 |
S2—O10 | 1.559 (2) | C4—C5 | 1.387 (4) |
S2—C19 | 1.735 (4) | C4—H4 | 0.9500 |
S2—C20 | 1.767 (5) | C5—C6 | 1.391 (4) |
C19—H19A | 0.9800 | C5—C8 | 1.506 (4) |
C19—H19B | 0.9800 | C6—C7 | 1.386 (4) |
C19—H19C | 0.9800 | C6—H6 | 0.9500 |
C20—H20A | 0.9800 | C7—H7 | 0.9500 |
C20—H20B | 0.9800 | C9—C10 | 1.505 (4) |
C20—H20C | 0.9800 | C10—C11 | 1.391 (4) |
S3—O11 | 1.521 (4) | C10—C12 | 1.395 (4) |
S3—C22 | 1.741 (6) | C11—C12iii | 1.386 (4) |
S3—C21 | 1.757 (4) | C11—H11 | 0.9500 |
C21—H21A | 0.9800 | C12—C11iii | 1.386 (4) |
C21—H21B | 0.9800 | C12—H12 | 0.9500 |
C21—H21C | 0.9800 | C13—C14 | 1.503 (4) |
C22—H22A | 0.9800 | C14—C15 | 1.394 (4) |
C22—H22B | 0.9800 | C14—C16 | 1.394 (4) |
C22—H22C | 0.9800 | C15—C16iv | 1.386 (4) |
S4—O12 | 1.499 (4) | C15—H15 | 0.9500 |
S4—C24 | 1.785 (5) | C16—C15iv | 1.386 (4) |
S4—C23 | 1.787 (5) | C16—H16 | 0.9500 |
C23—H23A | 0.9800 | C17—H17A | 0.9800 |
C23—H23B | 0.9800 | C17—H17B | 0.9800 |
C23—H23C | 0.9800 | C17—H17C | 0.9800 |
C24—H24A | 0.9800 | C18—H18A | 0.9800 |
C24—H24B | 0.9800 | C18—H18B | 0.9800 |
C24—H24C | 0.9800 | C18—H18C | 0.9800 |
S5—O13 | 1.466 (5) | C27—H27A | 0.9800 |
S5—C25 | 1.774 (4) | C27—H27B | 0.9800 |
S5—C26 | 1.783 (4) | C27—H27C | 0.9800 |
C25—H25A | 0.9800 | C28—H28A | 0.9800 |
C25—H25B | 0.9800 | C28—H28B | 0.9800 |
C25—H25C | 0.9800 | C28—H28C | 0.9800 |
C26—H26A | 0.9800 | C29—H29A | 0.9800 |
C26—H26B | 0.9800 | C29—H29B | 0.9800 |
C26—H26C | 0.9800 | C29—H29C | 0.9800 |
S6—O14 | 1.482 (3) | C30—H30A | 0.9800 |
S6—C27 | 1.769 (4) | C30—H30B | 0.9800 |
S6—C28 | 1.785 (4) | C30—H30C | 0.9800 |
S7—O15 | 1.501 (3) | S5'—C26' | 1.811 (11) |
S7—C29 | 1.763 (5) | C26'—H26D | 0.9800 |
S7—C30 | 1.803 (5) | C26'—H26E | 0.9800 |
O1—C1 | 1.254 (4) | C26'—H26F | 0.9800 |
O1—Zn1—O3i | 165.5 (1) | C1—O1—Zn1 | 122.84 (19) |
O1—Zn1—O5 | 89.6 (1) | C1—O2—Zn2 | 129.96 (19) |
O1—Zn1—O7 | 87.2 (1) | C8—O3—Zn1ii | 122.2 (2) |
O1—Zn1—O10 | 98.0 (1) | C8—O4—Zn2ii | 130.3 (2) |
O3i—Zn1—O5 | 89.6 (1) | C9—O5—Zn1 | 130.8 (2) |
O3i—Zn1—O7 | 86.8 (1) | C9—O6—Zn2 | 122.53 (19) |
O3i—Zn1—O10 | 96.0 (1) | C13—O7—Zn1 | 129.8 (2) |
O5—Zn1—O7 | 152.1 (1) | C13—O8—Zn2 | 122.82 (19) |
O5—Zn1—O10 | 107.0 (1) | S1—O9—Zn2 | 122.39 (12) |
O7—Zn1—O10 | 100.8 (1) | O1—C1—O2 | 126.3 (3) |
O10—Zn1—Zn2 | 176.79 (7) | O1—C1—C2 | 116.9 (3) |
O1—Zn1—Zn2 | 82.88 (7) | O2—C1—C2 | 116.8 (3) |
O3i—Zn1—Zn2 | 82.91 (7) | C3—C2—C7 | 119.6 (3) |
O5—Zn1—Zn2 | 76.03 (6) | C3—C2—C1 | 120.2 (3) |
O7—Zn1—Zn2 | 76.11 (7) | C7—C2—C1 | 120.1 (3) |
O2—Zn2—O4i | 152.7 (1) | C2—C3—C4 | 120.7 (3) |
O2—Zn2—O6 | 88.9 (1) | C2—C3—H3 | 119.7 |
O2—Zn2—O8 | 90.1 (1) | C4—C3—H3 | 119.7 |
O2—Zn2—O9 | 105.2 (1) | C3—C4—C5 | 120.0 (3) |
O4i—Zn2—O6 | 87.8 (1) | C3—C4—H4 | 120.0 |
O4i—Zn2—O8 | 86.7 (1) | C5—C4—H4 | 120.0 |
O4i—Zn2—O9 | 102.1 (1) | C4—C5—C6 | 119.3 (3) |
O6—Zn2—O8 | 165.8 (1) | C4—C5—C8 | 119.8 (3) |
O6—Zn2—O9 | 98.0 (1) | C6—C5—C8 | 120.9 (3) |
O8—Zn2—O9 | 96.0 (1) | C7—C6—C5 | 120.4 (3) |
O9—Zn2—Zn1 | 177.84 (6) | C7—C6—H6 | 119.8 |
O6—Zn2—Zn1 | 83.18 (6) | C5—C6—H6 | 119.8 |
O8—Zn2—Zn1 | 82.76 (7) | C2—C7—C6 | 120.0 (3) |
O2—Zn2—Zn1 | 76.64 (6) | C2—C7—H7 | 120.0 |
O4i—Zn2—Zn1 | 76.08 (6) | C6—C7—H7 | 120.0 |
O9—S1—C18 | 102.81 (17) | O4—C8—O3 | 126.0 (3) |
O9—S1—C17 | 105.04 (15) | O4—C8—C5 | 117.1 (3) |
C18—S1—C17 | 98.9 (2) | O3—C8—C5 | 116.9 (3) |
O10—S2—C19 | 105.54 (18) | O5—C9—O6 | 125.8 (3) |
O10—S2—C20 | 104.0 (2) | O5—C9—C10 | 117.4 (3) |
C19—S2—C20 | 103.5 (3) | O6—C9—C10 | 116.8 (3) |
S2—O10—Zn1 | 116.23 (13) | C11—C10—C12 | 119.6 (3) |
S2—C19—H19A | 109.5 | C11—C10—C9 | 120.4 (3) |
S2—C19—H19B | 109.5 | C12—C10—C9 | 120.0 (3) |
H19A—C19—H19B | 109.5 | C12iii—C11—C10 | 120.1 (3) |
S2—C19—H19C | 109.5 | C12iii—C11—H11 | 120.0 |
H19A—C19—H19C | 109.5 | C10—C11—H11 | 120.0 |
H19B—C19—H19C | 109.5 | C11iii—C12—C10 | 120.4 (3) |
S2—C20—H20A | 109.5 | C11iii—C12—H12 | 119.8 |
S2—C20—H20B | 109.5 | C10—C12—H12 | 119.8 |
H20A—C20—H20B | 109.5 | O7—C13—O8 | 125.6 (3) |
S2—C20—H20C | 109.5 | O7—C13—C14 | 117.5 (3) |
H20A—C20—H20C | 109.5 | O8—C13—C14 | 116.9 (3) |
H20B—C20—H20C | 109.5 | C15—C14—C16 | 119.9 (2) |
O11—S3—C22 | 111.9 (3) | C15—C14—C13 | 119.9 (2) |
O11—S3—C21 | 105.7 (2) | C16—C14—C13 | 120.2 (3) |
C22—S3—C21 | 102.6 (3) | C16iv—C15—C14 | 119.9 (3) |
S3—C21—H21A | 109.5 | C16iv—C15—H15 | 120.1 |
S3—C21—H21B | 109.5 | C14—C15—H15 | 120.1 |
H21A—C21—H21B | 109.5 | C15iv—C16—C14 | 120.2 (3) |
S3—C21—H21C | 109.5 | C15iv—C16—H16 | 119.9 |
H21A—C21—H21C | 109.5 | C14—C16—H16 | 119.9 |
H21B—C21—H21C | 109.5 | S1—C17—H17A | 109.5 |
S3—C22—H22A | 109.5 | S1—C17—H17B | 109.5 |
S3—C22—H22B | 109.5 | H17A—C17—H17B | 109.5 |
H22A—C22—H22B | 109.5 | S1—C17—H17C | 109.5 |
S3—C22—H22C | 109.5 | H17A—C17—H17C | 109.5 |
H22A—C22—H22C | 109.5 | H17B—C17—H17C | 109.5 |
H22B—C22—H22C | 109.5 | S1—C18—H18A | 109.5 |
O12—S4—C24 | 108.7 (3) | S1—C18—H18B | 109.5 |
O12—S4—C23 | 106.5 (2) | H18A—C18—H18B | 109.5 |
C24—S4—C23 | 98.0 (3) | S1—C18—H18C | 109.5 |
S4—C23—H23A | 109.5 | H18A—C18—H18C | 109.5 |
S4—C23—H23B | 109.5 | H18B—C18—H18C | 109.5 |
H23A—C23—H23B | 109.5 | S6—C27—H27A | 109.5 |
S4—C23—H23C | 109.5 | S6—C27—H27B | 109.5 |
H23A—C23—H23C | 109.5 | H27A—C27—H27B | 109.5 |
H23B—C23—H23C | 109.5 | S6—C27—H27C | 109.5 |
S4—C24—H24A | 109.5 | H27A—C27—H27C | 109.5 |
S4—C24—H24B | 109.5 | H27B—C27—H27C | 109.5 |
H24A—C24—H24B | 109.5 | S6—C28—H28A | 109.5 |
S4—C24—H24C | 109.5 | S6—C28—H28B | 109.5 |
H24A—C24—H24C | 109.5 | H28A—C28—H28B | 109.5 |
H24B—C24—H24C | 109.5 | S6—C28—H28C | 109.5 |
O13—S5—C25 | 108.6 (2) | H28A—C28—H28C | 109.5 |
O13—S5—C26 | 108.6 (3) | H28B—C28—H28C | 109.5 |
C25—S5—C26 | 97.8 (2) | S7—C29—H29A | 109.5 |
S5—C25—H25A | 109.5 | S7—C29—H29B | 109.5 |
S5—C25—H25B | 109.5 | H29A—C29—H29B | 109.5 |
H25A—C25—H25B | 109.5 | S7—C29—H29C | 109.5 |
S5—C25—H25C | 109.5 | H29A—C29—H29C | 109.5 |
H25A—C25—H25C | 109.5 | H29B—C29—H29C | 109.5 |
H25B—C25—H25C | 109.5 | S7—C30—H30A | 109.5 |
S5—C26—H26A | 109.5 | S7—C30—H30B | 109.5 |
S5—C26—H26B | 109.5 | H30A—C30—H30B | 109.5 |
H26A—C26—H26B | 109.5 | S7—C30—H30C | 109.5 |
S5—C26—H26C | 109.5 | H30A—C30—H30C | 109.5 |
H26A—C26—H26C | 109.5 | H30B—C30—H30C | 109.5 |
H26B—C26—H26C | 109.5 | S5'—C26'—H26D | 109.5 |
O14—S6—C27 | 106.6 (2) | S5'—C26'—H26E | 109.5 |
O14—S6—C28 | 106.7 (2) | H26D—C26'—H26E | 109.5 |
C27—S6—C28 | 97.4 (3) | S5'—C26'—H26F | 109.5 |
O15—S7—C29 | 106.8 (2) | H26D—C26'—H26F | 109.5 |
O15—S7—C30 | 105.7 (2) | H26E—C26'—H26F | 109.5 |
C29—S7—C30 | 98.4 (3) | ||
O1—Zn1—Zn2—O6 | 82.87 (9) | O6—Zn2—O9—S1 | 164.88 (15) |
O3i—Zn1—Zn2—O6 | −99.86 (10) | O8—Zn2—O9—S1 | −12.39 (17) |
O5—Zn1—Zn2—O6 | −8.47 (9) | O2—Zn2—O9—S1 | −104.10 (16) |
O7—Zn1—Zn2—O6 | 171.69 (10) | O4i—Zn2—O9—S1 | 75.46 (17) |
O1—Zn1—Zn2—O8 | −99.42 (9) | Zn1—O1—C1—O2 | −9.5 (4) |
O3i—Zn1—Zn2—O8 | 77.86 (10) | Zn1—O1—C1—C2 | 170.44 (19) |
O5—Zn1—Zn2—O8 | 169.25 (10) | Zn2—O2—C1—O1 | −2.5 (5) |
O7—Zn1—Zn2—O8 | −10.59 (10) | Zn2—O2—C1—C2 | 177.53 (19) |
O1—Zn1—Zn2—O2 | −7.62 (9) | O1—C1—C2—C3 | 157.1 (3) |
O3i—Zn1—Zn2—O2 | 169.66 (9) | O2—C1—C2—C3 | −22.9 (4) |
O5—Zn1—Zn2—O2 | −98.95 (9) | O1—C1—C2—C7 | −22.8 (4) |
O7—Zn1—Zn2—O2 | 81.21 (10) | O2—C1—C2—C7 | 157.2 (3) |
O1—Zn1—Zn2—O4i | 172.26 (9) | C7—C2—C3—C4 | 1.5 (5) |
O3i—Zn1—Zn2—O4i | −10.47 (10) | C1—C2—C3—C4 | −178.4 (3) |
O5—Zn1—Zn2—O4i | 80.92 (10) | C2—C3—C4—C5 | −0.3 (6) |
O7—Zn1—Zn2—O4i | −98.92 (10) | C3—C4—C5—C6 | −1.3 (5) |
C19—S2—O10—Zn1 | 105.7 (2) | C3—C4—C5—C8 | 177.0 (3) |
C20—S2—O10—Zn1 | −145.8 (3) | C4—C5—C6—C7 | 1.7 (5) |
O1—Zn1—O10—S2 | 134.43 (14) | C8—C5—C6—C7 | −176.6 (3) |
O3i—Zn1—O10—S2 | −42.09 (16) | C3—C2—C7—C6 | −1.1 (5) |
O5—Zn1—O10—S2 | −133.55 (14) | C1—C2—C7—C6 | 178.8 (3) |
O7—Zn1—O10—S2 | 45.80 (16) | C5—C6—C7—C2 | −0.5 (5) |
O10—Zn1—O1—C1 | −165.8 (2) | Zn2ii—O4—C8—O3 | −9.6 (5) |
O3i—Zn1—O1—C1 | 0.2 (5) | Zn2ii—O4—C8—C5 | 171.21 (19) |
O5—Zn1—O1—C1 | 87.1 (2) | Zn1ii—O3—C8—O4 | −7.4 (4) |
O7—Zn1—O1—C1 | −65.2 (2) | Zn1ii—O3—C8—C5 | 171.78 (19) |
Zn2—Zn1—O1—C1 | 11.1 (2) | C4—C5—C8—O4 | 7.2 (4) |
O9—Zn2—O2—C1 | −173.0 (2) | C6—C5—C8—O4 | −174.5 (3) |
O6—Zn2—O2—C1 | −75.1 (3) | C4—C5—C8—O3 | −172.0 (3) |
O8—Zn2—O2—C1 | 90.7 (3) | C6—C5—C8—O3 | 6.3 (4) |
O4i—Zn2—O2—C1 | 7.9 (4) | Zn1—O5—C9—O6 | −4.2 (5) |
Zn1—Zn2—O2—C1 | 8.1 (2) | Zn1—O5—C9—C10 | 175.56 (19) |
O10—Zn1—O5—C9 | −171.3 (3) | Zn2—O6—C9—O5 | −9.3 (4) |
O1—Zn1—O5—C9 | −73.0 (3) | Zn2—O6—C9—C10 | 170.91 (19) |
O3i—Zn1—O5—C9 | 92.6 (3) | O5—C9—C10—C11 | −3.9 (4) |
O7—Zn1—O5—C9 | 10.1 (4) | O6—C9—C10—C11 | 175.9 (3) |
Zn2—Zn1—O5—C9 | 9.8 (2) | O5—C9—C10—C12 | 177.6 (3) |
O9—Zn2—O6—C9 | −166.4 (2) | O6—C9—C10—C12 | −2.6 (4) |
O8—Zn2—O6—C9 | 2.5 (5) | C12—C10—C11—C12iii | −0.3 (5) |
O2—Zn2—O6—C9 | 88.5 (2) | C9—C10—C11—C12iii | −178.7 (3) |
O4i—Zn2—O6—C9 | −64.5 (2) | C11—C10—C12—C11iii | 0.3 (5) |
Zn1—Zn2—O6—C9 | 11.8 (2) | C9—C10—C12—C11iii | 178.8 (3) |
O10—Zn1—O7—C13 | −161.6 (3) | Zn1—O7—C13—O8 | −16.1 (5) |
O1—Zn1—O7—C13 | 100.7 (3) | Zn1—O7—C13—C14 | 164.21 (19) |
O3i—Zn1—O7—C13 | −66.1 (3) | Zn2—O8—C13—O7 | −1.6 (4) |
O5—Zn1—O7—C13 | 17.0 (4) | Zn2—O8—C13—C14 | 178.10 (18) |
Zn2—Zn1—O7—C13 | 17.3 (2) | O7—C13—C14—C15 | −8.5 (4) |
O9—Zn2—O8—C13 | −171.6 (2) | O8—C13—C14—C15 | 171.8 (3) |
O6—Zn2—O8—C13 | 19.5 (5) | O7—C13—C14—C16 | 171.9 (3) |
O2—Zn2—O8—C13 | −66.3 (2) | O8—C13—C14—C16 | −7.8 (4) |
O4i—Zn2—O8—C13 | 86.6 (2) | C16—C14—C15—C16iv | −0.3 (5) |
Zn1—Zn2—O8—C13 | 10.2 (2) | C13—C14—C15—C16iv | −179.9 (3) |
C18—S1—O9—Zn2 | −174.8 (2) | C15—C14—C16—C15iv | 0.3 (5) |
C17—S1—O9—Zn2 | −71.8 (2) | C13—C14—C16—C15iv | 179.9 (3) |
Symmetry codes: (i) x, y+1, z; (ii) x, y−1, z; (iii) −x, −y+1, −z+1; (iv) −x+1, −y+1, −z. |