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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—Zn...Zn— 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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805023986/lh6473sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805023986/lh6473Isup2.hkl
Contains datablock I

CCDC reference: 282542

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](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]·5C2H6OSZ = 2
Mr = 1005.86F(000) = 1044
Triclinic, P1Dx = 1.491 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.4449 (4) ÅCell parameters from 7024 reflections
b = 10.9120 (5) Åθ = 2.4–28.1°
c = 20.9707 (9) ŵ = 1.46 mm1
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 tube9104 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 27.5°, θmin = 1.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1313
Tmin = 0.546, Tmax = 0.674k = 1313
25259 measured reflectionsl = 2627
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.121H-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 parametersΔρmax = 1.47 e Å3
66 restraintsΔρmin = 0.95 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.39107 (3)0.42842 (3)0.274763 (14)0.01377 (9)
Zn20.12470 (3)0.51717 (3)0.228233 (14)0.01355 (9)
S10.06700 (8)0.64506 (8)0.12542 (4)0.02660 (17)
S20.67965 (8)0.43696 (8)0.25983 (4)0.0239 (3)0.878 (3)
O100.5737 (2)0.3714 (2)0.30086 (11)0.0274 (5)0.878 (3)
C190.7001 (5)0.5431 (5)0.3086 (2)0.0551 (12)0.878 (3)
H19A0.61880.61600.31200.083*0.878 (3)
H19B0.77820.57480.28920.083*0.878 (3)
H19C0.71490.49860.35200.083*0.878 (3)
C200.8332 (5)0.3135 (5)0.2589 (4)0.099 (3)0.878 (3)
H20A0.83110.24800.23210.148*0.878 (3)
H20B0.84530.27390.30340.148*0.878 (3)
H20C0.90840.35020.24050.148*0.878 (3)
S30.2012 (2)1.04596 (16)0.44968 (9)0.0492 (6)0.628 (3)
O110.1760 (4)0.9864 (3)0.51946 (17)0.0607 (9)0.628 (3)
C210.3098 (4)1.1416 (4)0.4510 (2)0.0532 (11)0.628 (3)
H21A0.39351.08750.46680.080*0.628 (3)
H21B0.26571.20860.48000.080*0.628 (3)
H21C0.33071.18190.40690.080*0.628 (3)
C220.0571 (7)1.1589 (8)0.4253 (4)0.146 (5)0.628 (3)
H22A0.01091.11500.42230.219*0.628 (3)
H22B0.08041.20350.38260.219*0.628 (3)
H22C0.02091.22170.45710.219*0.628 (3)
S40.02008 (14)0.29370 (12)0.05385 (6)0.0513 (4)0.910 (4)
O120.1247 (4)0.3888 (4)0.0933 (3)0.0903 (15)0.910 (4)
C230.1403 (5)0.3019 (6)0.0691 (3)0.0682 (16)0.910 (4)
H23A0.15420.38560.05020.102*0.910 (4)
H23B0.21190.23280.04920.102*0.910 (4)
H23C0.14280.29180.11610.102*0.910 (4)
C240.0124 (6)0.1350 (5)0.0928 (3)0.0661 (14)0.910 (4)
H24A0.09570.11350.08950.099*0.910 (4)
H24B0.00240.13120.13870.099*0.910 (4)
H24C0.06510.07310.07150.099*0.910 (4)
S50.78156 (13)0.03563 (14)0.29604 (7)0.0574 (5)0.943 (5)
O130.7284 (4)0.0638 (5)0.2412 (2)0.1044 (19)0.943 (5)
C250.6438 (4)0.0300 (4)0.3543 (2)0.0495 (11)0.943 (5)
H25A0.59230.11470.33620.074*0.943 (5)
H25B0.67790.03930.39360.074*0.943 (5)
H25C0.58500.02760.36550.074*0.943 (5)
C260.8495 (5)0.1837 (4)0.3432 (3)0.0506 (12)0.943 (5)
H26A0.92970.23490.31790.076*0.943 (5)
H26B0.78160.23200.35460.076*0.943 (5)
H26C0.87460.16570.38310.076*0.943 (5)
S60.45599 (11)0.74894 (10)0.46157 (5)0.0424 (2)
S70.32650 (11)0.10226 (10)0.02426 (6)0.0501 (3)
O10.3606 (2)0.2531 (2)0.27822 (11)0.0260 (5)
O20.1715 (2)0.32120 (19)0.23088 (11)0.0253 (5)
O30.3805 (2)0.3803 (2)0.25893 (12)0.0287 (5)
O40.1650 (2)0.3153 (2)0.24107 (12)0.0277 (5)
O50.2578 (2)0.4607 (2)0.35764 (10)0.0257 (5)
O60.0563 (2)0.5006 (2)0.32389 (10)0.0258 (5)
O70.4358 (2)0.4262 (2)0.17580 (10)0.0274 (5)
O80.2383 (2)0.5263 (2)0.13996 (10)0.0269 (5)
O90.0525 (2)0.5828 (2)0.19530 (10)0.0242 (4)
O140.5905 (3)0.6623 (4)0.44091 (18)0.0658 (10)
O150.2796 (3)0.0373 (3)0.01258 (16)0.0561 (8)
C10.2673 (3)0.2352 (3)0.25340 (14)0.0195 (5)
C20.2702 (3)0.0977 (3)0.25018 (14)0.0210 (6)
C30.1530 (3)0.0670 (3)0.24581 (19)0.0323 (7)
H30.07100.13340.24370.039*
C40.1539 (3)0.0597 (3)0.24444 (18)0.0306 (7)
H40.07270.07990.24160.037*
C50.2735 (3)0.1572 (3)0.24716 (14)0.0208 (6)
C60.3922 (3)0.1258 (3)0.24993 (17)0.0276 (7)
H60.47490.19170.25060.033*
C70.3903 (3)0.0012 (3)0.25170 (17)0.0271 (6)
H70.47150.02200.25400.033*
C80.2728 (3)0.2955 (3)0.24895 (14)0.0211 (6)
C90.1316 (3)0.4843 (3)0.36704 (13)0.0204 (6)
C100.0636 (3)0.4938 (3)0.43608 (13)0.0199 (5)
C110.1402 (3)0.4689 (3)0.48715 (14)0.0229 (6)
H110.23590.44750.47850.027*
C120.0769 (3)0.5247 (3)0.44931 (13)0.0228 (6)
H120.12950.54140.41460.027*
C130.3645 (3)0.4801 (3)0.13188 (13)0.0200 (6)
C140.4348 (3)0.4902 (3)0.06337 (13)0.0182 (5)
C150.5755 (3)0.4562 (3)0.05180 (13)0.0204 (6)
H150.62680.42650.08720.025*
C160.3597 (3)0.5342 (3)0.01139 (13)0.0203 (5)
H160.26380.55780.01930.024*
C170.0355 (4)0.7977 (3)0.12255 (18)0.0378 (8)
H17A0.06140.78550.12210.057*
H17B0.08560.83970.16090.057*
H17C0.06480.85170.08310.057*
C180.2444 (4)0.6977 (4)0.1257 (2)0.0477 (10)
H18A0.27930.62290.12730.072*
H18B0.26560.75540.08600.072*
H18C0.28640.74380.16380.072*
C270.4016 (6)0.6858 (5)0.5409 (2)0.0655 (15)
H27A0.45650.69860.57160.098*
H27B0.41170.59350.54160.098*
H27C0.30650.73040.55350.098*
C280.3381 (5)0.7109 (6)0.4207 (2)0.0592 (12)
H28A0.35310.73970.37410.089*
H28B0.24600.75460.43870.089*
H28C0.35060.61750.42670.089*
C290.4536 (6)0.1780 (5)0.0257 (3)0.0702 (16)
H29A0.41280.18310.07130.105*
H29B0.51960.12800.01980.105*
H29C0.49890.26520.01370.105*
C300.4317 (7)0.1081 (6)0.1019 (3)0.0786 (17)
H30A0.37540.06920.13660.118*
H30B0.47860.19800.10870.118*
H30C0.49810.06030.10270.118*
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
H19D0.62170.58410.33850.083*0.122 (3)
H19E0.69280.58800.26460.083*0.122 (3)
H19F0.78290.54790.32300.083*0.122 (3)
C20'0.8332 (5)0.3135 (5)0.2589 (4)0.099 (3)0.122
H20D0.83890.22250.25810.148*0.122 (3)
H20E0.91530.32040.27300.148*0.122 (3)
H20F0.82410.35900.21510.148*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
H21D0.36791.12240.48540.080*0.372 (3)
H21E0.29971.23080.43150.080*0.372 (3)
H21F0.35071.08290.41750.080*0.372 (3)
C22'0.0571 (7)1.1589 (8)0.4253 (4)0.146 (5)0.372
H22D0.03331.14750.43970.219*0.372 (3)
H22E0.10291.10340.39090.219*0.372 (3)
H22F0.04961.24910.40830.219*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
H23D0.15030.38730.07210.102*0.090 (4)
H23E0.14630.28960.02320.102*0.090 (4)
H23F0.21230.23560.08890.102*0.090 (4)
C24'0.0124 (6)0.1350 (5)0.0928 (3)0.0661 (14)0.090
H24D0.09740.11520.11180.099*0.090 (4)
H24E0.06300.07080.11130.099*0.090 (4)
H24F0.00010.13310.04550.099*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
H25D0.58630.09490.32600.074*0.057 (5)
H25E0.70230.06960.37130.074*0.057 (5)
H25F0.58700.00390.39070.074*0.057 (5)
C26'0.896 (6)0.155 (9)0.349 (4)0.0506 (12)0.057
H26D0.95180.23690.33370.076*0.057 (5)
H26E0.86980.16790.39620.076*0.057 (5)
H26F0.94730.09090.33910.076*0.057 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.01530 (16)0.01268 (15)0.01310 (15)0.00445 (11)0.00010 (11)0.00148 (11)
Zn20.01453 (15)0.01311 (15)0.01266 (15)0.00432 (11)0.00018 (11)0.00148 (11)
S10.0307 (4)0.0271 (4)0.0214 (4)0.0061 (3)0.0088 (3)0.0019 (3)
S20.0182 (4)0.0253 (4)0.0280 (5)0.0081 (3)0.0001 (3)0.0019 (3)
O100.0183 (10)0.0301 (12)0.0349 (12)0.0078 (9)0.0070 (9)0.0007 (9)
C190.051 (3)0.064 (3)0.062 (3)0.036 (2)0.014 (2)0.025 (2)
C200.037 (3)0.042 (3)0.191 (8)0.005 (2)0.037 (4)0.003 (4)
S30.0615 (11)0.0307 (8)0.0555 (11)0.0075 (7)0.0200 (9)0.0010 (7)
O110.062 (2)0.0529 (19)0.068 (2)0.0246 (16)0.0208 (17)0.0217 (16)
C210.043 (2)0.048 (2)0.065 (3)0.0136 (19)0.006 (2)0.009 (2)
C220.084 (5)0.156 (8)0.197 (10)0.067 (5)0.072 (6)0.113 (7)
S40.0650 (8)0.0449 (7)0.0528 (8)0.0161 (6)0.0336 (6)0.0013 (5)
O120.047 (2)0.071 (3)0.155 (5)0.0087 (18)0.040 (2)0.040 (3)
C230.047 (3)0.075 (4)0.093 (4)0.026 (3)0.005 (3)0.043 (3)
C240.066 (3)0.058 (3)0.075 (4)0.023 (3)0.003 (3)0.005 (3)
S50.0373 (6)0.0501 (9)0.0616 (8)0.0069 (5)0.0060 (5)0.0134 (6)
O130.077 (3)0.134 (4)0.061 (3)0.042 (3)0.012 (2)0.023 (3)
C250.041 (2)0.042 (2)0.054 (3)0.0074 (18)0.0043 (19)0.0114 (19)
C260.044 (3)0.034 (2)0.062 (3)0.0038 (18)0.005 (2)0.000 (2)
S60.0445 (5)0.0457 (5)0.0402 (5)0.0164 (4)0.0094 (4)0.0019 (4)
S70.0432 (5)0.0352 (5)0.0701 (7)0.0078 (4)0.0118 (5)0.0012 (5)
O10.0379 (12)0.0158 (10)0.0296 (11)0.0130 (9)0.0112 (9)0.0000 (8)
O20.0302 (11)0.0114 (9)0.0344 (12)0.0044 (8)0.0057 (9)0.0037 (8)
O30.0272 (11)0.0132 (10)0.0442 (14)0.0053 (8)0.0007 (10)0.0034 (9)
O40.0324 (12)0.0171 (10)0.0379 (13)0.0108 (9)0.0083 (10)0.0040 (9)
O50.0228 (10)0.0339 (12)0.0170 (10)0.0060 (9)0.0057 (8)0.0046 (8)
O60.0276 (11)0.0369 (12)0.0131 (9)0.0116 (9)0.0029 (8)0.0041 (8)
O70.0310 (12)0.0340 (12)0.0128 (9)0.0051 (10)0.0013 (8)0.0007 (8)
O80.0243 (11)0.0318 (12)0.0185 (10)0.0044 (9)0.0064 (8)0.0006 (9)
O90.0188 (10)0.0307 (11)0.0210 (10)0.0060 (9)0.0047 (8)0.0045 (8)
O140.054 (2)0.082 (3)0.061 (2)0.0077 (18)0.0119 (16)0.0238 (19)
O150.0578 (19)0.0379 (16)0.0588 (19)0.0077 (14)0.0067 (15)0.0047 (14)
C10.0261 (14)0.0137 (12)0.0189 (13)0.0079 (11)0.0011 (11)0.0018 (10)
C20.0269 (15)0.0134 (13)0.0244 (14)0.0075 (11)0.0042 (11)0.0022 (10)
C30.0231 (15)0.0172 (15)0.058 (2)0.0034 (12)0.0104 (15)0.0052 (14)
C40.0255 (15)0.0183 (15)0.051 (2)0.0077 (12)0.0086 (14)0.0068 (13)
C50.0250 (14)0.0135 (13)0.0245 (14)0.0064 (11)0.0028 (11)0.0023 (10)
C60.0220 (14)0.0159 (14)0.0436 (19)0.0038 (11)0.0043 (13)0.0023 (12)
C70.0232 (15)0.0204 (14)0.0405 (18)0.0097 (12)0.0060 (13)0.0025 (13)
C80.0280 (15)0.0150 (13)0.0202 (13)0.0080 (11)0.0013 (11)0.0030 (10)
C90.0260 (14)0.0178 (13)0.0159 (13)0.0066 (11)0.0026 (11)0.0022 (10)
C100.0219 (13)0.0204 (13)0.0154 (12)0.0049 (11)0.0025 (10)0.0031 (10)
C110.0192 (13)0.0278 (15)0.0188 (14)0.0043 (11)0.0024 (11)0.0035 (11)
C120.0236 (14)0.0297 (15)0.0135 (13)0.0063 (12)0.0006 (11)0.0015 (11)
C130.0268 (14)0.0168 (13)0.0155 (13)0.0077 (11)0.0045 (11)0.0041 (10)
C140.0233 (13)0.0180 (13)0.0125 (12)0.0067 (11)0.0021 (10)0.0015 (10)
C150.0216 (14)0.0213 (14)0.0174 (13)0.0048 (11)0.0029 (11)0.0006 (10)
C160.0181 (13)0.0227 (14)0.0188 (13)0.0052 (11)0.0001 (11)0.0013 (11)
C170.051 (2)0.0297 (18)0.0346 (19)0.0139 (16)0.0127 (16)0.0061 (14)
C180.0325 (19)0.055 (2)0.055 (2)0.0113 (18)0.0249 (18)0.016 (2)
C270.092 (4)0.057 (3)0.032 (2)0.002 (3)0.000 (2)0.000 (2)
C280.054 (3)0.082 (4)0.054 (3)0.032 (3)0.019 (2)0.006 (2)
C290.079 (4)0.036 (2)0.103 (4)0.010 (2)0.047 (3)0.000 (2)
C300.091 (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—O12.018 (2)O2—C11.257 (4)
Zn1—O3i2.036 (2)O3—C81.257 (4)
Zn1—O52.040 (2)O3—Zn1ii2.036 (2)
Zn1—O72.051 (2)O4—C81.248 (4)
Zn1—O101.970 (2)O4—Zn2ii2.056 (2)
Zn1—Zn22.9473 (4)O5—C91.254 (4)
Zn2—O22.044 (2)O6—C91.256 (4)
Zn2—O4i2.056 (2)O7—C131.250 (4)
Zn2—O62.012 (2)O8—C131.258 (4)
Zn2—O82.029 (2)C1—C21.503 (4)
Zn2—O91.981 (2)C2—C31.380 (4)
S1—O91.532 (2)C2—C71.384 (4)
S1—C181.772 (4)C3—C41.385 (4)
S1—C171.780 (4)C3—H30.9500
S2—O101.559 (2)C4—C51.387 (4)
S2—C191.735 (4)C4—H40.9500
S2—C201.767 (5)C5—C61.391 (4)
C19—H19A0.9800C5—C81.506 (4)
C19—H19B0.9800C6—C71.386 (4)
C19—H19C0.9800C6—H60.9500
C20—H20A0.9800C7—H70.9500
C20—H20B0.9800C9—C101.505 (4)
C20—H20C0.9800C10—C111.391 (4)
S3—O111.521 (4)C10—C121.395 (4)
S3—C221.741 (6)C11—C12iii1.386 (4)
S3—C211.757 (4)C11—H110.9500
C21—H21A0.9800C12—C11iii1.386 (4)
C21—H21B0.9800C12—H120.9500
C21—H21C0.9800C13—C141.503 (4)
C22—H22A0.9800C14—C151.394 (4)
C22—H22B0.9800C14—C161.394 (4)
C22—H22C0.9800C15—C16iv1.386 (4)
S4—O121.499 (4)C15—H150.9500
S4—C241.785 (5)C16—C15iv1.386 (4)
S4—C231.787 (5)C16—H160.9500
C23—H23A0.9800C17—H17A0.9800
C23—H23B0.9800C17—H17B0.9800
C23—H23C0.9800C17—H17C0.9800
C24—H24A0.9800C18—H18A0.9800
C24—H24B0.9800C18—H18B0.9800
C24—H24C0.9800C18—H18C0.9800
S5—O131.466 (5)C27—H27A0.9800
S5—C251.774 (4)C27—H27B0.9800
S5—C261.783 (4)C27—H27C0.9800
C25—H25A0.9800C28—H28A0.9800
C25—H25B0.9800C28—H28B0.9800
C25—H25C0.9800C28—H28C0.9800
C26—H26A0.9800C29—H29A0.9800
C26—H26B0.9800C29—H29B0.9800
C26—H26C0.9800C29—H29C0.9800
S6—O141.482 (3)C30—H30A0.9800
S6—C271.769 (4)C30—H30B0.9800
S6—C281.785 (4)C30—H30C0.9800
S7—O151.501 (3)S5'—C26'1.811 (11)
S7—C291.763 (5)C26'—H26D0.9800
S7—C301.803 (5)C26'—H26E0.9800
O1—C11.254 (4)C26'—H26F0.9800
O1—Zn1—O3i165.5 (1)C1—O1—Zn1122.84 (19)
O1—Zn1—O589.6 (1)C1—O2—Zn2129.96 (19)
O1—Zn1—O787.2 (1)C8—O3—Zn1ii122.2 (2)
O1—Zn1—O1098.0 (1)C8—O4—Zn2ii130.3 (2)
O3i—Zn1—O589.6 (1)C9—O5—Zn1130.8 (2)
O3i—Zn1—O786.8 (1)C9—O6—Zn2122.53 (19)
O3i—Zn1—O1096.0 (1)C13—O7—Zn1129.8 (2)
O5—Zn1—O7152.1 (1)C13—O8—Zn2122.82 (19)
O5—Zn1—O10107.0 (1)S1—O9—Zn2122.39 (12)
O7—Zn1—O10100.8 (1)O1—C1—O2126.3 (3)
O10—Zn1—Zn2176.79 (7)O1—C1—C2116.9 (3)
O1—Zn1—Zn282.88 (7)O2—C1—C2116.8 (3)
O3i—Zn1—Zn282.91 (7)C3—C2—C7119.6 (3)
O5—Zn1—Zn276.03 (6)C3—C2—C1120.2 (3)
O7—Zn1—Zn276.11 (7)C7—C2—C1120.1 (3)
O2—Zn2—O4i152.7 (1)C2—C3—C4120.7 (3)
O2—Zn2—O688.9 (1)C2—C3—H3119.7
O2—Zn2—O890.1 (1)C4—C3—H3119.7
O2—Zn2—O9105.2 (1)C3—C4—C5120.0 (3)
O4i—Zn2—O687.8 (1)C3—C4—H4120.0
O4i—Zn2—O886.7 (1)C5—C4—H4120.0
O4i—Zn2—O9102.1 (1)C4—C5—C6119.3 (3)
O6—Zn2—O8165.8 (1)C4—C5—C8119.8 (3)
O6—Zn2—O998.0 (1)C6—C5—C8120.9 (3)
O8—Zn2—O996.0 (1)C7—C6—C5120.4 (3)
O9—Zn2—Zn1177.84 (6)C7—C6—H6119.8
O6—Zn2—Zn183.18 (6)C5—C6—H6119.8
O8—Zn2—Zn182.76 (7)C2—C7—C6120.0 (3)
O2—Zn2—Zn176.64 (6)C2—C7—H7120.0
O4i—Zn2—Zn176.08 (6)C6—C7—H7120.0
O9—S1—C18102.81 (17)O4—C8—O3126.0 (3)
O9—S1—C17105.04 (15)O4—C8—C5117.1 (3)
C18—S1—C1798.9 (2)O3—C8—C5116.9 (3)
O10—S2—C19105.54 (18)O5—C9—O6125.8 (3)
O10—S2—C20104.0 (2)O5—C9—C10117.4 (3)
C19—S2—C20103.5 (3)O6—C9—C10116.8 (3)
S2—O10—Zn1116.23 (13)C11—C10—C12119.6 (3)
S2—C19—H19A109.5C11—C10—C9120.4 (3)
S2—C19—H19B109.5C12—C10—C9120.0 (3)
H19A—C19—H19B109.5C12iii—C11—C10120.1 (3)
S2—C19—H19C109.5C12iii—C11—H11120.0
H19A—C19—H19C109.5C10—C11—H11120.0
H19B—C19—H19C109.5C11iii—C12—C10120.4 (3)
S2—C20—H20A109.5C11iii—C12—H12119.8
S2—C20—H20B109.5C10—C12—H12119.8
H20A—C20—H20B109.5O7—C13—O8125.6 (3)
S2—C20—H20C109.5O7—C13—C14117.5 (3)
H20A—C20—H20C109.5O8—C13—C14116.9 (3)
H20B—C20—H20C109.5C15—C14—C16119.9 (2)
O11—S3—C22111.9 (3)C15—C14—C13119.9 (2)
O11—S3—C21105.7 (2)C16—C14—C13120.2 (3)
C22—S3—C21102.6 (3)C16iv—C15—C14119.9 (3)
S3—C21—H21A109.5C16iv—C15—H15120.1
S3—C21—H21B109.5C14—C15—H15120.1
H21A—C21—H21B109.5C15iv—C16—C14120.2 (3)
S3—C21—H21C109.5C15iv—C16—H16119.9
H21A—C21—H21C109.5C14—C16—H16119.9
H21B—C21—H21C109.5S1—C17—H17A109.5
S3—C22—H22A109.5S1—C17—H17B109.5
S3—C22—H22B109.5H17A—C17—H17B109.5
H22A—C22—H22B109.5S1—C17—H17C109.5
S3—C22—H22C109.5H17A—C17—H17C109.5
H22A—C22—H22C109.5H17B—C17—H17C109.5
H22B—C22—H22C109.5S1—C18—H18A109.5
O12—S4—C24108.7 (3)S1—C18—H18B109.5
O12—S4—C23106.5 (2)H18A—C18—H18B109.5
C24—S4—C2398.0 (3)S1—C18—H18C109.5
S4—C23—H23A109.5H18A—C18—H18C109.5
S4—C23—H23B109.5H18B—C18—H18C109.5
H23A—C23—H23B109.5S6—C27—H27A109.5
S4—C23—H23C109.5S6—C27—H27B109.5
H23A—C23—H23C109.5H27A—C27—H27B109.5
H23B—C23—H23C109.5S6—C27—H27C109.5
S4—C24—H24A109.5H27A—C27—H27C109.5
S4—C24—H24B109.5H27B—C27—H27C109.5
H24A—C24—H24B109.5S6—C28—H28A109.5
S4—C24—H24C109.5S6—C28—H28B109.5
H24A—C24—H24C109.5H28A—C28—H28B109.5
H24B—C24—H24C109.5S6—C28—H28C109.5
O13—S5—C25108.6 (2)H28A—C28—H28C109.5
O13—S5—C26108.6 (3)H28B—C28—H28C109.5
C25—S5—C2697.8 (2)S7—C29—H29A109.5
S5—C25—H25A109.5S7—C29—H29B109.5
S5—C25—H25B109.5H29A—C29—H29B109.5
H25A—C25—H25B109.5S7—C29—H29C109.5
S5—C25—H25C109.5H29A—C29—H29C109.5
H25A—C25—H25C109.5H29B—C29—H29C109.5
H25B—C25—H25C109.5S7—C30—H30A109.5
S5—C26—H26A109.5S7—C30—H30B109.5
S5—C26—H26B109.5H30A—C30—H30B109.5
H26A—C26—H26B109.5S7—C30—H30C109.5
S5—C26—H26C109.5H30A—C30—H30C109.5
H26A—C26—H26C109.5H30B—C30—H30C109.5
H26B—C26—H26C109.5S5'—C26'—H26D109.5
O14—S6—C27106.6 (2)S5'—C26'—H26E109.5
O14—S6—C28106.7 (2)H26D—C26'—H26E109.5
C27—S6—C2897.4 (3)S5'—C26'—H26F109.5
O15—S7—C29106.8 (2)H26D—C26'—H26F109.5
O15—S7—C30105.7 (2)H26E—C26'—H26F109.5
C29—S7—C3098.4 (3)
O1—Zn1—Zn2—O682.87 (9)O6—Zn2—O9—S1164.88 (15)
O3i—Zn1—Zn2—O699.86 (10)O8—Zn2—O9—S112.39 (17)
O5—Zn1—Zn2—O68.47 (9)O2—Zn2—O9—S1104.10 (16)
O7—Zn1—Zn2—O6171.69 (10)O4i—Zn2—O9—S175.46 (17)
O1—Zn1—Zn2—O899.42 (9)Zn1—O1—C1—O29.5 (4)
O3i—Zn1—Zn2—O877.86 (10)Zn1—O1—C1—C2170.44 (19)
O5—Zn1—Zn2—O8169.25 (10)Zn2—O2—C1—O12.5 (5)
O7—Zn1—Zn2—O810.59 (10)Zn2—O2—C1—C2177.53 (19)
O1—Zn1—Zn2—O27.62 (9)O1—C1—C2—C3157.1 (3)
O3i—Zn1—Zn2—O2169.66 (9)O2—C1—C2—C322.9 (4)
O5—Zn1—Zn2—O298.95 (9)O1—C1—C2—C722.8 (4)
O7—Zn1—Zn2—O281.21 (10)O2—C1—C2—C7157.2 (3)
O1—Zn1—Zn2—O4i172.26 (9)C7—C2—C3—C41.5 (5)
O3i—Zn1—Zn2—O4i10.47 (10)C1—C2—C3—C4178.4 (3)
O5—Zn1—Zn2—O4i80.92 (10)C2—C3—C4—C50.3 (6)
O7—Zn1—Zn2—O4i98.92 (10)C3—C4—C5—C61.3 (5)
C19—S2—O10—Zn1105.7 (2)C3—C4—C5—C8177.0 (3)
C20—S2—O10—Zn1145.8 (3)C4—C5—C6—C71.7 (5)
O1—Zn1—O10—S2134.43 (14)C8—C5—C6—C7176.6 (3)
O3i—Zn1—O10—S242.09 (16)C3—C2—C7—C61.1 (5)
O5—Zn1—O10—S2133.55 (14)C1—C2—C7—C6178.8 (3)
O7—Zn1—O10—S245.80 (16)C5—C6—C7—C20.5 (5)
O10—Zn1—O1—C1165.8 (2)Zn2ii—O4—C8—O39.6 (5)
O3i—Zn1—O1—C10.2 (5)Zn2ii—O4—C8—C5171.21 (19)
O5—Zn1—O1—C187.1 (2)Zn1ii—O3—C8—O47.4 (4)
O7—Zn1—O1—C165.2 (2)Zn1ii—O3—C8—C5171.78 (19)
Zn2—Zn1—O1—C111.1 (2)C4—C5—C8—O47.2 (4)
O9—Zn2—O2—C1173.0 (2)C6—C5—C8—O4174.5 (3)
O6—Zn2—O2—C175.1 (3)C4—C5—C8—O3172.0 (3)
O8—Zn2—O2—C190.7 (3)C6—C5—C8—O36.3 (4)
O4i—Zn2—O2—C17.9 (4)Zn1—O5—C9—O64.2 (5)
Zn1—Zn2—O2—C18.1 (2)Zn1—O5—C9—C10175.56 (19)
O10—Zn1—O5—C9171.3 (3)Zn2—O6—C9—O59.3 (4)
O1—Zn1—O5—C973.0 (3)Zn2—O6—C9—C10170.91 (19)
O3i—Zn1—O5—C992.6 (3)O5—C9—C10—C113.9 (4)
O7—Zn1—O5—C910.1 (4)O6—C9—C10—C11175.9 (3)
Zn2—Zn1—O5—C99.8 (2)O5—C9—C10—C12177.6 (3)
O9—Zn2—O6—C9166.4 (2)O6—C9—C10—C122.6 (4)
O8—Zn2—O6—C92.5 (5)C12—C10—C11—C12iii0.3 (5)
O2—Zn2—O6—C988.5 (2)C9—C10—C11—C12iii178.7 (3)
O4i—Zn2—O6—C964.5 (2)C11—C10—C12—C11iii0.3 (5)
Zn1—Zn2—O6—C911.8 (2)C9—C10—C12—C11iii178.8 (3)
O10—Zn1—O7—C13161.6 (3)Zn1—O7—C13—O816.1 (5)
O1—Zn1—O7—C13100.7 (3)Zn1—O7—C13—C14164.21 (19)
O3i—Zn1—O7—C1366.1 (3)Zn2—O8—C13—O71.6 (4)
O5—Zn1—O7—C1317.0 (4)Zn2—O8—C13—C14178.10 (18)
Zn2—Zn1—O7—C1317.3 (2)O7—C13—C14—C158.5 (4)
O9—Zn2—O8—C13171.6 (2)O8—C13—C14—C15171.8 (3)
O6—Zn2—O8—C1319.5 (5)O7—C13—C14—C16171.9 (3)
O2—Zn2—O8—C1366.3 (2)O8—C13—C14—C167.8 (4)
O4i—Zn2—O8—C1386.6 (2)C16—C14—C15—C16iv0.3 (5)
Zn1—Zn2—O8—C1310.2 (2)C13—C14—C15—C16iv179.9 (3)
C18—S1—O9—Zn2174.8 (2)C15—C14—C16—C15iv0.3 (5)
C17—S1—O9—Zn271.8 (2)C13—C14—C16—C15iv179.9 (3)
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x, y+1, z+1; (iv) x+1, y+1, z.
 

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