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The asymmetric unit of the title compound, (Ph4P)[Zn(C3OS4)2], comprises six crystallographically independent entities, viz. two zincate anions and four counter-cations. Only the complex anions are of interest, noting in particular the tetrahedral coordination of the Zn atoms distorted primarily by the bite angles and asymmetric chelation of the ligands, and the non-linear nature of and departures from planarity in the anions themselves.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015368/lh6083sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015368/lh6083Isup2.hkl
Contains datablock I

CCDC reference: 221629

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.051
  • wR factor = 0.168
  • Data-to-parameter ratio = 18.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.783 0.969 Tmin' and Tmax expected: 0.874 0.963 RR' = 0.890 Please check that your absorption correction is appropriate.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998); cell refinement: DENZO and COLLECT; data reduction: DENZO and COLLECT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

Bis(tetraphenylphosphonium) bis(2-oxo-1,3-dithiole-4,5-dithiolato)zincate(II) top
Crystal data top
(C24H20P)2[Zn(C3S4O)2]Z = 4
Mr = 1104.65F(000) = 2272
Triclinic, P1Dx = 1.479 Mg m3
a = 16.5321 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 17.3265 (2) ÅCell parameters from 63366 reflections
c = 17.9862 (2) Åθ = 2.9–27.5°
α = 88.5668 (7)°µ = 0.94 mm1
β = 74.5401 (7)°T = 120 K
γ = 87.3795 (5)°Plate, red
V = 4959.98 (10) Å30.14 × 0.12 × 0.04 mm
Data collection top
Nonius KappaCCD area-detector
diffractometer
22769 independent reflections
Radiation source: Enraf Nonius FR591 rotating anode17597 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
Detector resolution: 9.091 pixels mm-1θmax = 27.6°, θmin = 3.0°
φ and ω scansh = 2121
Absorption correction: multi-scan
(SORTAV; Blessing, 1995, 1997)
k = 2222
Tmin = 0.783, Tmax = 0.969l = 2323
43340 measured reflections
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.168H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0836P)2 + 4.0139P]
where P = (Fo2 + 2Fc2)/3
22769 reflections(Δ/σ)max = 0.001
1207 parametersΔρmax = 0.65 e Å3
0 restraintsΔρmin = 0.63 e Å3
Special details top

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

Angle ANG1

164.06 (0.04) O1 - Zn1 - O2

Angle ANG2

161.93 (0.04) O3 - Zn2 - O4

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

* -0.0027 (0.0011) S1 * -0.0166 (0.0011) S2 * 0.0154 (0.0028) C1 * 0.0210 (0.0027) C2 * -0.0154 (0.0010) S3 * -0.0016 (0.0010) S4 - 0.2291 (0.0014) Zn1 - 0.0825 (0.0037) C3 - 0.1358 (0.0031) O1

Rms deviation of fitted atoms = 0.0142

Angle to previous plane (with approximate e.s.d.) = 83.78 (0.03)

* 0.0110 (0.0011) S5 * -0.0279 (0.0011) S6 * 0.0158 (0.0028) C4 * 0.0160 (0.0027) C5 * -0.0303 (0.0011) S7 * 0.0154 (0.0010) S8 - 0.5439 (0.0014) Zn1 - 0.0452 (0.0039) C6 - 0.1174 (0.0033) O2

Rms deviation of fitted atoms = 0.0206

Angle to previous plane (with approximate e.s.d.) = 13.82 (0.04)

* 0.0001 (0.0011) S9 * -0.0026 (0.0016) S10 * 0.0019 (0.0031) C7 * 0.0029 (0.0034) C8 * -0.0025 (0.0028) S11 * 0.0002 (0.0010) S12 0.0576 (0.0380) Zn2 - 0.0091 (0.0075) C9 - 0.0068 (0.0059) O3

Rms deviation of fitted atoms = 0.0020

Angle to previous plane (with approximate e.s.d.) = 87.27 (0.04)

* 0.0328 (0.0012) S13 * -0.0551 (0.0011) S14 * 0.0203 (0.0029) C10 * 0.0216 (0.0029) C11 * -0.0615 (0.0011) S15 * 0.0419 (0.0011) S16 - 0.5703 (0.0014) Zn2 - 0.0171 (0.0043) C12 - 0.0334 (0.0035) O4

Rms deviation of fitted atoms = 0.0419

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.08880 (3)0.66730 (2)0.25729 (2)0.02125 (10)
S10.00057 (6)0.74300 (5)0.20066 (5)0.02455 (19)
S20.13814 (5)0.58444 (5)0.15098 (5)0.02114 (18)
C10.0166 (2)0.6867 (2)0.11872 (19)0.0212 (7)
C20.0710 (2)0.6249 (2)0.09896 (19)0.0216 (7)
S30.04682 (6)0.71195 (5)0.05653 (5)0.02560 (19)
S40.06997 (6)0.57905 (5)0.01309 (5)0.02488 (19)
C30.0110 (2)0.6368 (2)0.0100 (2)0.0264 (8)
O10.03727 (17)0.62776 (17)0.06612 (15)0.0333 (6)
S50.18426 (6)0.73947 (5)0.29838 (5)0.02608 (19)
S60.03916 (6)0.60425 (5)0.37736 (5)0.02540 (19)
C40.1800 (2)0.6836 (2)0.3816 (2)0.0247 (7)
C50.1220 (2)0.6309 (2)0.4130 (2)0.0231 (7)
S70.26003 (7)0.69437 (6)0.42782 (6)0.0323 (2)
S80.13370 (6)0.58267 (6)0.49737 (5)0.0309 (2)
C60.2269 (3)0.6261 (2)0.5027 (2)0.0315 (9)
O20.26441 (19)0.60951 (18)0.55144 (16)0.0395 (7)
Zn20.39592 (3)0.17769 (2)0.24639 (2)0.02319 (10)
S90.48666 (6)0.24594 (5)0.29650 (5)0.0266 (2)
S100.35982 (5)0.08866 (5)0.35040 (5)0.02283 (18)
C70.4754 (2)0.1879 (2)0.3789 (2)0.0234 (7)
C80.4265 (2)0.1269 (2)0.40012 (19)0.0234 (7)
S110.53535 (6)0.21281 (6)0.44190 (5)0.0295 (2)
S120.42904 (6)0.08029 (6)0.48743 (5)0.0275 (2)
C90.5015 (2)0.1398 (2)0.5123 (2)0.0304 (8)
O30.52643 (18)0.13188 (19)0.57002 (16)0.0409 (7)
S130.28800 (6)0.24948 (5)0.21377 (5)0.0283 (2)
S140.44453 (6)0.11758 (6)0.12509 (5)0.0290 (2)
C100.2915 (3)0.1944 (2)0.1329 (2)0.0290 (8)
C110.3536 (3)0.1446 (2)0.0973 (2)0.0286 (8)
S150.20205 (7)0.20277 (6)0.09625 (6)0.0346 (2)
S160.33951 (7)0.09892 (6)0.01537 (6)0.0372 (2)
C120.2385 (3)0.1397 (2)0.0182 (2)0.0385 (10)
O40.1997 (2)0.12514 (19)0.02794 (18)0.0486 (8)
P10.02448 (6)0.15931 (5)0.40942 (5)0.01977 (18)
C130.0462 (2)0.2499 (2)0.3590 (2)0.0231 (7)
C140.0524 (2)0.2536 (2)0.2799 (2)0.0294 (8)
H140.04360.20910.25380.035*
C150.0715 (3)0.3232 (2)0.2396 (3)0.0362 (10)
H150.07600.32600.18590.043*
C160.0838 (2)0.3879 (2)0.2779 (3)0.0384 (10)
H160.09790.43500.25020.046*
C170.0758 (3)0.3845 (2)0.3559 (3)0.0389 (10)
H170.08320.42970.38180.047*
C180.0572 (2)0.3163 (2)0.3975 (2)0.0310 (8)
H180.05190.31450.45140.037*
C190.0709 (2)0.1521 (2)0.48912 (19)0.0209 (7)
C200.0428 (2)0.2012 (2)0.5520 (2)0.0270 (8)
H200.00190.23810.55370.032*
C210.0809 (3)0.1955 (2)0.6121 (2)0.0334 (9)
H210.06390.23030.65380.040*
C220.1437 (3)0.1390 (2)0.6117 (2)0.0307 (8)
H220.16760.13410.65430.037*
C230.1716 (2)0.0900 (2)0.5497 (2)0.0281 (8)
H230.21490.05190.54920.034*
C240.1359 (2)0.0969 (2)0.4882 (2)0.0228 (7)
H240.15560.06400.44510.027*
C250.0717 (2)0.0826 (2)0.34405 (19)0.0220 (7)
C260.1540 (2)0.0902 (2)0.2992 (2)0.0263 (8)
H260.18040.13810.29720.032*
C270.1972 (3)0.0281 (2)0.2578 (2)0.0304 (8)
H270.25330.03320.22730.037*
C280.1588 (3)0.0412 (2)0.2607 (2)0.0358 (10)
H280.18920.08430.23360.043*
C290.0765 (3)0.0484 (2)0.3029 (2)0.0377 (10)
H290.05010.09600.30320.045*
C300.0316 (3)0.0137 (2)0.3450 (2)0.0273 (8)
H300.02520.00890.37370.033*
C310.0867 (2)0.1463 (2)0.4455 (2)0.0223 (7)
C320.1199 (2)0.1135 (2)0.5186 (2)0.0274 (8)
H320.08410.10150.55110.033*
C330.2042 (2)0.0983 (2)0.5440 (2)0.0305 (8)
H330.22620.07610.59380.037*
C340.2563 (2)0.1154 (2)0.4969 (2)0.0307 (8)
H340.31420.10440.51410.037*
C350.2246 (2)0.1486 (3)0.4244 (2)0.0353 (9)
H350.26090.16020.39230.042*
C360.1402 (2)0.1648 (2)0.3986 (2)0.0311 (9)
H360.11890.18840.34940.037*
P20.19783 (5)0.87855 (5)0.86143 (5)0.01862 (18)
C370.1946 (2)0.78920 (19)0.81306 (19)0.0202 (7)
C380.2614 (2)0.7683 (2)0.7504 (2)0.0235 (7)
H380.30840.80010.73460.028*
C390.2588 (2)0.7009 (2)0.7113 (2)0.0267 (8)
H390.30400.68680.66830.032*
C400.1907 (2)0.6540 (2)0.7345 (2)0.0277 (8)
H400.18870.60850.70680.033*
C410.1255 (2)0.6737 (2)0.7982 (2)0.0278 (8)
H410.07940.64080.81450.033*
C420.1267 (2)0.7408 (2)0.8383 (2)0.0253 (8)
H420.08210.75370.88230.030*
C430.2804 (2)0.93196 (19)0.79918 (19)0.0198 (7)
C440.2626 (3)0.9699 (2)0.7358 (2)0.0296 (8)
H440.20660.97390.73130.036*
C450.3272 (3)1.0018 (2)0.6793 (2)0.0326 (9)
H450.31581.02620.63510.039*
C460.4087 (2)0.9978 (2)0.6876 (2)0.0300 (8)
H460.45281.02010.64920.036*
C470.4257 (2)0.9617 (2)0.7516 (2)0.0273 (8)
H470.48130.96000.75730.033*
C480.3619 (2)0.9276 (2)0.8076 (2)0.0238 (7)
H480.37360.90180.85100.029*
C490.2188 (2)0.8598 (2)0.95330 (19)0.0205 (7)
C500.1996 (2)0.7890 (2)0.9912 (2)0.0234 (7)
H500.17550.75030.96840.028*
C510.2158 (2)0.7753 (2)1.0627 (2)0.0256 (8)
H510.20180.72761.08910.031*
C520.2520 (2)0.8308 (2)1.0950 (2)0.0265 (8)
H520.26390.82081.14330.032*
C530.2714 (2)0.9014 (2)1.0578 (2)0.0270 (8)
H530.29640.93951.08060.032*
C540.2545 (2)0.9163 (2)0.9878 (2)0.0241 (7)
H540.26700.96490.96280.029*
C550.1016 (2)0.9359 (2)0.87314 (19)0.0213 (7)
C560.0999 (2)1.0093 (2)0.9044 (2)0.0292 (8)
H560.14661.02510.92070.035*
C570.0298 (3)1.0591 (2)0.9117 (2)0.0342 (9)
H570.02911.10940.93180.041*
C580.0382 (3)1.0351 (2)0.8896 (2)0.0328 (9)
H580.08601.06910.89480.039*
C590.0383 (3)0.9627 (3)0.8601 (3)0.0366 (9)
H590.08630.94680.84570.044*
C600.0318 (2)0.9127 (2)0.8512 (2)0.0301 (8)
H600.03220.86290.83020.036*
P30.30331 (6)0.37162 (5)0.64953 (5)0.02042 (19)
C610.3136 (2)0.2840 (2)0.7033 (2)0.0230 (7)
C620.2384 (2)0.2523 (2)0.7471 (2)0.0295 (8)
H620.18560.27530.74540.035*
C630.2419 (3)0.1871 (2)0.7930 (2)0.0320 (9)
H630.19140.16610.82340.038*
C640.3182 (3)0.1528 (2)0.7944 (2)0.0356 (9)
H640.32030.10830.82590.043*
C650.3923 (3)0.1832 (2)0.7499 (3)0.0369 (10)
H650.44470.15890.75080.044*
C660.3906 (2)0.2488 (2)0.7040 (2)0.0308 (8)
H660.44140.26920.67350.037*
C670.2145 (2)0.4233 (2)0.7097 (2)0.0217 (7)
C680.2170 (3)0.4381 (2)0.7855 (2)0.0301 (8)
H680.26660.42570.80120.036*
C690.1480 (3)0.4703 (2)0.8366 (2)0.0324 (9)
H690.15010.48100.88760.039*
C700.0750 (2)0.4876 (2)0.8143 (2)0.0321 (9)
H700.02700.50970.85020.039*
C710.0723 (2)0.4728 (2)0.7402 (2)0.0307 (9)
H710.02220.48510.72520.037*
C720.1415 (2)0.4402 (2)0.6869 (2)0.0244 (7)
H720.13900.42960.63600.029*
C730.3945 (2)0.4282 (2)0.6315 (2)0.0259 (8)
C740.4700 (2)0.3997 (3)0.5826 (2)0.0347 (9)
H740.47280.35050.55980.042*
C750.5406 (3)0.4436 (3)0.5676 (3)0.0469 (12)
H750.59230.42420.53510.056*
C760.5358 (3)0.5166 (3)0.6003 (3)0.0527 (13)
H760.58460.54610.59070.063*
C770.4605 (3)0.5460 (3)0.6464 (3)0.0462 (11)
H770.45730.59650.66660.055*
C780.3897 (3)0.5021 (2)0.6634 (2)0.0352 (9)
H780.33830.52180.69620.042*
C790.2851 (2)0.3501 (2)0.5584 (2)0.0227 (7)
C800.2676 (2)0.4116 (2)0.5132 (2)0.0272 (8)
H800.26610.46320.53020.033*
C810.2525 (3)0.3965 (2)0.4430 (2)0.0322 (9)
H810.23990.43790.41170.039*
C820.2556 (2)0.3209 (2)0.4183 (2)0.0312 (9)
H820.24470.31080.37020.037*
C830.2740 (2)0.2611 (2)0.4623 (2)0.0309 (9)
H830.27740.20970.44420.037*
C840.2881 (2)0.2745 (2)0.5333 (2)0.0277 (8)
H840.29950.23260.56450.033*
P40.46299 (6)0.66225 (5)0.09158 (5)0.02130 (19)
C850.4258 (2)0.5832 (2)0.15713 (19)0.0221 (7)
C860.4780 (3)0.5174 (2)0.1569 (2)0.0266 (8)
H860.53500.51660.12740.032*
C870.4457 (3)0.4536 (2)0.2003 (2)0.0355 (9)
H870.48050.40850.20050.043*
C880.3614 (3)0.4552 (2)0.2439 (2)0.0395 (10)
H880.33930.41080.27310.047*
C890.3106 (3)0.5205 (2)0.2448 (2)0.0318 (9)
H890.25400.52170.27540.038*
C900.3421 (2)0.5846 (2)0.2011 (2)0.0264 (8)
H900.30700.62950.20090.032*
C910.5739 (2)0.6497 (2)0.0494 (2)0.0233 (7)
C920.6292 (2)0.6746 (2)0.0898 (2)0.0309 (8)
H920.60810.70090.13730.037*
C930.7153 (3)0.6608 (2)0.0601 (2)0.0349 (9)
H930.75310.67790.08720.042*
C940.7461 (2)0.6220 (2)0.0093 (2)0.0331 (9)
H940.80480.61190.02900.040*
C950.6913 (3)0.5981 (2)0.0494 (2)0.0346 (9)
H950.71260.57220.09690.042*
C960.6052 (2)0.6119 (2)0.0206 (2)0.0282 (8)
H960.56780.59560.04850.034*
C970.4108 (2)0.6590 (2)0.0149 (2)0.0227 (7)
C980.4326 (2)0.7106 (2)0.0481 (2)0.0302 (8)
H980.47310.74830.05000.036*
C990.3942 (3)0.7057 (2)0.1072 (2)0.0350 (9)
H990.40740.74130.14930.042*
C1000.3369 (3)0.6496 (2)0.1062 (2)0.0333 (9)
H1000.31220.64610.14790.040*
C1010.3157 (2)0.5989 (2)0.0442 (2)0.0297 (8)
H1010.27590.56070.04320.036*
C1020.3522 (2)0.6033 (2)0.0167 (2)0.0256 (8)
H1020.33730.56840.05930.031*
C1030.4424 (2)0.7530 (2)0.1416 (2)0.0259 (8)
C1040.4638 (3)0.8213 (2)0.0989 (3)0.0352 (9)
H1040.48930.81920.04490.042*
C1050.4475 (3)0.8924 (2)0.1356 (3)0.0416 (11)
H1050.46200.93880.10690.050*
C1060.4098 (2)0.8951 (2)0.2148 (3)0.0415 (11)
H1060.39770.94360.23970.050*
C1070.3899 (3)0.8281 (3)0.2573 (3)0.0425 (11)
H1070.36460.83060.31130.051*
C1080.4069 (2)0.7559 (2)0.2210 (2)0.0348 (9)
H1080.39430.70960.25040.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0210 (2)0.0226 (2)0.0187 (2)0.00014 (16)0.00297 (16)0.00002 (15)
S10.0259 (5)0.0252 (5)0.0211 (4)0.0058 (4)0.0044 (3)0.0037 (3)
S20.0201 (4)0.0219 (4)0.0195 (4)0.0018 (3)0.0022 (3)0.0006 (3)
C10.0197 (17)0.0226 (17)0.0206 (17)0.0016 (13)0.0040 (13)0.0007 (13)
C20.0202 (17)0.0228 (17)0.0197 (16)0.0048 (14)0.0011 (13)0.0007 (13)
S30.0242 (5)0.0295 (5)0.0227 (4)0.0035 (4)0.0061 (4)0.0007 (4)
S40.0238 (4)0.0289 (5)0.0213 (4)0.0023 (4)0.0048 (3)0.0048 (3)
C30.0232 (18)0.031 (2)0.0220 (18)0.0030 (15)0.0003 (14)0.0020 (15)
O10.0302 (15)0.0469 (17)0.0234 (14)0.0017 (13)0.0076 (11)0.0029 (12)
S50.0270 (5)0.0241 (4)0.0270 (5)0.0057 (4)0.0064 (4)0.0028 (3)
S60.0251 (5)0.0272 (5)0.0233 (4)0.0052 (4)0.0052 (4)0.0039 (3)
C40.0258 (19)0.0233 (18)0.0251 (18)0.0026 (14)0.0074 (15)0.0045 (14)
C50.0246 (18)0.0219 (17)0.0214 (17)0.0037 (14)0.0043 (14)0.0022 (13)
S70.0332 (5)0.0329 (5)0.0347 (5)0.0029 (4)0.0152 (4)0.0020 (4)
S80.0316 (5)0.0352 (5)0.0249 (5)0.0020 (4)0.0071 (4)0.0047 (4)
C60.034 (2)0.034 (2)0.027 (2)0.0094 (17)0.0109 (17)0.0078 (16)
O20.0406 (17)0.0492 (18)0.0309 (15)0.0081 (14)0.0147 (13)0.0045 (13)
Zn20.0250 (2)0.0239 (2)0.0199 (2)0.00391 (17)0.00420 (17)0.00088 (16)
S90.0310 (5)0.0258 (5)0.0226 (4)0.0092 (4)0.0057 (4)0.0038 (3)
S100.0218 (4)0.0239 (4)0.0212 (4)0.0042 (3)0.0024 (3)0.0015 (3)
C70.0179 (17)0.0297 (19)0.0208 (17)0.0001 (14)0.0023 (13)0.0016 (14)
C80.0245 (18)0.0245 (18)0.0185 (17)0.0012 (14)0.0011 (14)0.0004 (13)
S110.0270 (5)0.0377 (5)0.0238 (5)0.0075 (4)0.0059 (4)0.0013 (4)
S120.0254 (5)0.0332 (5)0.0223 (4)0.0039 (4)0.0037 (4)0.0072 (4)
C90.0227 (19)0.041 (2)0.0261 (19)0.0036 (16)0.0038 (15)0.0031 (16)
O30.0313 (16)0.066 (2)0.0271 (15)0.0072 (14)0.0104 (12)0.0075 (14)
S130.0327 (5)0.0276 (5)0.0266 (5)0.0002 (4)0.0116 (4)0.0016 (4)
S140.0319 (5)0.0294 (5)0.0228 (4)0.0033 (4)0.0014 (4)0.0027 (4)
C100.039 (2)0.0244 (19)0.0263 (19)0.0095 (16)0.0131 (17)0.0057 (15)
C110.040 (2)0.0271 (19)0.0191 (17)0.0154 (17)0.0056 (16)0.0015 (14)
S150.0411 (6)0.0356 (5)0.0319 (5)0.0089 (4)0.0173 (5)0.0051 (4)
S160.0473 (6)0.0394 (6)0.0253 (5)0.0159 (5)0.0075 (4)0.0046 (4)
C120.051 (3)0.035 (2)0.034 (2)0.018 (2)0.018 (2)0.0036 (18)
O40.065 (2)0.054 (2)0.0364 (17)0.0261 (17)0.0260 (16)0.0038 (15)
P10.0216 (4)0.0192 (4)0.0180 (4)0.0003 (3)0.0045 (3)0.0008 (3)
C130.0179 (17)0.0213 (17)0.0286 (19)0.0007 (13)0.0041 (14)0.0031 (14)
C140.030 (2)0.030 (2)0.0278 (19)0.0012 (16)0.0076 (16)0.0065 (15)
C150.027 (2)0.041 (2)0.037 (2)0.0054 (18)0.0058 (17)0.0146 (18)
C160.021 (2)0.029 (2)0.060 (3)0.0039 (16)0.0032 (19)0.0158 (19)
C170.039 (2)0.0202 (19)0.056 (3)0.0005 (17)0.010 (2)0.0030 (18)
C180.030 (2)0.0247 (19)0.037 (2)0.0024 (16)0.0071 (17)0.0005 (16)
C190.0238 (18)0.0214 (17)0.0171 (16)0.0008 (14)0.0047 (13)0.0007 (13)
C200.029 (2)0.031 (2)0.0193 (17)0.0030 (16)0.0027 (15)0.0018 (14)
C210.035 (2)0.039 (2)0.0244 (19)0.0001 (18)0.0036 (16)0.0087 (16)
C220.035 (2)0.037 (2)0.0236 (19)0.0035 (17)0.0135 (16)0.0001 (16)
C230.028 (2)0.029 (2)0.030 (2)0.0017 (15)0.0118 (16)0.0011 (15)
C240.0230 (18)0.0235 (18)0.0220 (17)0.0004 (14)0.0068 (14)0.0003 (14)
C250.0290 (19)0.0226 (17)0.0143 (15)0.0022 (14)0.0060 (14)0.0006 (13)
C260.028 (2)0.0286 (19)0.0202 (17)0.0012 (15)0.0042 (15)0.0033 (14)
C270.033 (2)0.035 (2)0.0203 (18)0.0088 (17)0.0032 (15)0.0009 (15)
C280.056 (3)0.025 (2)0.0212 (19)0.0115 (19)0.0034 (18)0.0028 (15)
C290.067 (3)0.0207 (19)0.0223 (19)0.0058 (19)0.0051 (19)0.0001 (15)
C300.034 (2)0.0253 (19)0.0197 (17)0.0041 (16)0.0022 (15)0.0030 (14)
C310.0218 (17)0.0203 (17)0.0239 (17)0.0002 (14)0.0047 (14)0.0007 (13)
C320.028 (2)0.0287 (19)0.0238 (18)0.0022 (15)0.0053 (15)0.0044 (15)
C330.027 (2)0.030 (2)0.031 (2)0.0015 (16)0.0007 (16)0.0031 (16)
C340.0195 (18)0.032 (2)0.037 (2)0.0015 (15)0.0002 (16)0.0051 (17)
C350.024 (2)0.052 (3)0.031 (2)0.0004 (18)0.0103 (17)0.0006 (18)
C360.027 (2)0.045 (2)0.0219 (18)0.0029 (17)0.0061 (15)0.0048 (16)
P20.0184 (4)0.0184 (4)0.0185 (4)0.0027 (3)0.0037 (3)0.0015 (3)
C370.0213 (17)0.0187 (16)0.0205 (16)0.0020 (13)0.0055 (13)0.0034 (13)
C380.0238 (18)0.0241 (18)0.0214 (17)0.0051 (14)0.0035 (14)0.0019 (14)
C390.0257 (19)0.0282 (19)0.0235 (18)0.0009 (15)0.0014 (15)0.0025 (15)
C400.034 (2)0.0217 (18)0.0283 (19)0.0027 (15)0.0093 (16)0.0033 (15)
C410.0252 (19)0.0247 (19)0.034 (2)0.0077 (15)0.0081 (16)0.0024 (15)
C420.0218 (18)0.0214 (18)0.0299 (19)0.0016 (14)0.0022 (15)0.0006 (14)
C430.0218 (17)0.0157 (16)0.0209 (16)0.0021 (13)0.0035 (13)0.0014 (13)
C440.032 (2)0.034 (2)0.0242 (19)0.0082 (16)0.0079 (16)0.0047 (15)
C450.038 (2)0.035 (2)0.0238 (19)0.0090 (18)0.0050 (16)0.0091 (16)
C460.029 (2)0.028 (2)0.0255 (19)0.0043 (16)0.0063 (15)0.0013 (15)
C470.0194 (18)0.0239 (18)0.034 (2)0.0010 (14)0.0004 (15)0.0005 (15)
C480.0216 (18)0.0203 (17)0.0275 (18)0.0011 (14)0.0034 (14)0.0031 (14)
C490.0177 (16)0.0246 (17)0.0188 (16)0.0001 (13)0.0043 (13)0.0028 (13)
C500.0213 (17)0.0249 (18)0.0222 (17)0.0040 (14)0.0025 (14)0.0030 (14)
C510.0213 (18)0.0269 (19)0.0252 (18)0.0003 (14)0.0008 (14)0.0059 (14)
C520.0267 (19)0.030 (2)0.0205 (17)0.0056 (15)0.0039 (14)0.0028 (14)
C530.032 (2)0.0274 (19)0.0231 (18)0.0006 (16)0.0098 (15)0.0011 (15)
C540.0280 (19)0.0205 (17)0.0245 (18)0.0016 (14)0.0083 (15)0.0021 (14)
C550.0231 (18)0.0232 (17)0.0172 (16)0.0008 (14)0.0050 (14)0.0026 (13)
C560.027 (2)0.029 (2)0.034 (2)0.0002 (16)0.0108 (16)0.0041 (16)
C570.036 (2)0.029 (2)0.035 (2)0.0065 (17)0.0048 (18)0.0027 (17)
C580.027 (2)0.036 (2)0.033 (2)0.0067 (17)0.0054 (16)0.0041 (17)
C590.024 (2)0.042 (2)0.046 (2)0.0002 (18)0.0142 (18)0.0035 (19)
C600.029 (2)0.0248 (19)0.038 (2)0.0028 (16)0.0120 (17)0.0010 (16)
P30.0167 (4)0.0218 (4)0.0211 (4)0.0001 (3)0.0021 (3)0.0020 (3)
C610.0230 (18)0.0232 (18)0.0208 (17)0.0008 (14)0.0024 (14)0.0027 (13)
C620.028 (2)0.0260 (19)0.031 (2)0.0029 (15)0.0014 (16)0.0005 (15)
C630.036 (2)0.026 (2)0.029 (2)0.0002 (16)0.0000 (17)0.0016 (15)
C640.048 (3)0.024 (2)0.035 (2)0.0047 (18)0.0113 (19)0.0005 (16)
C650.035 (2)0.027 (2)0.050 (3)0.0064 (17)0.015 (2)0.0005 (18)
C660.0224 (19)0.029 (2)0.039 (2)0.0003 (15)0.0042 (16)0.0023 (16)
C670.0181 (17)0.0205 (17)0.0234 (17)0.0012 (13)0.0006 (13)0.0027 (13)
C680.037 (2)0.0258 (19)0.0270 (19)0.0028 (16)0.0074 (16)0.0008 (15)
C690.042 (2)0.0252 (19)0.0248 (19)0.0015 (17)0.0004 (17)0.0007 (15)
C700.026 (2)0.0207 (18)0.037 (2)0.0043 (15)0.0133 (16)0.0028 (15)
C710.0167 (18)0.0261 (19)0.045 (2)0.0035 (15)0.0009 (16)0.0024 (17)
C720.0203 (18)0.0209 (17)0.0301 (19)0.0014 (14)0.0032 (15)0.0014 (14)
C730.0203 (18)0.032 (2)0.0257 (18)0.0037 (15)0.0067 (14)0.0042 (15)
C740.022 (2)0.048 (3)0.031 (2)0.0009 (18)0.0030 (16)0.0020 (18)
C750.020 (2)0.076 (4)0.042 (3)0.007 (2)0.0030 (18)0.012 (2)
C760.037 (3)0.078 (4)0.047 (3)0.029 (3)0.014 (2)0.012 (3)
C770.047 (3)0.051 (3)0.046 (3)0.021 (2)0.017 (2)0.001 (2)
C780.035 (2)0.038 (2)0.035 (2)0.0127 (18)0.0103 (18)0.0016 (18)
C790.0170 (17)0.0263 (18)0.0220 (17)0.0005 (14)0.0005 (13)0.0024 (14)
C800.027 (2)0.0259 (19)0.0250 (18)0.0008 (15)0.0013 (15)0.0012 (15)
C810.034 (2)0.039 (2)0.0198 (18)0.0012 (18)0.0014 (16)0.0002 (16)
C820.0225 (19)0.047 (2)0.0207 (18)0.0040 (17)0.0012 (15)0.0097 (17)
C830.0221 (19)0.035 (2)0.033 (2)0.0019 (16)0.0015 (16)0.0105 (17)
C840.0210 (18)0.029 (2)0.032 (2)0.0003 (15)0.0044 (15)0.0039 (16)
P40.0188 (4)0.0193 (4)0.0238 (4)0.0019 (3)0.0021 (3)0.0009 (3)
C850.0233 (18)0.0226 (17)0.0202 (17)0.0035 (14)0.0053 (14)0.0024 (13)
C860.035 (2)0.0250 (19)0.0191 (17)0.0040 (16)0.0075 (15)0.0012 (14)
C870.049 (3)0.026 (2)0.028 (2)0.0056 (18)0.0053 (18)0.0007 (16)
C880.060 (3)0.030 (2)0.024 (2)0.013 (2)0.0036 (19)0.0062 (16)
C890.036 (2)0.033 (2)0.0232 (19)0.0082 (17)0.0005 (16)0.0010 (16)
C900.030 (2)0.0237 (18)0.0259 (18)0.0021 (15)0.0073 (15)0.0004 (14)
C910.0180 (17)0.0211 (17)0.0276 (18)0.0014 (13)0.0004 (14)0.0035 (14)
C920.028 (2)0.033 (2)0.032 (2)0.0014 (16)0.0083 (16)0.0003 (16)
C930.026 (2)0.041 (2)0.037 (2)0.0034 (17)0.0092 (17)0.0058 (18)
C940.0205 (19)0.030 (2)0.044 (2)0.0006 (16)0.0007 (17)0.0073 (17)
C950.028 (2)0.032 (2)0.038 (2)0.0032 (17)0.0020 (17)0.0039 (17)
C960.0220 (18)0.029 (2)0.032 (2)0.0031 (15)0.0029 (15)0.0038 (16)
C970.0201 (17)0.0225 (17)0.0229 (17)0.0011 (14)0.0016 (14)0.0009 (14)
C980.029 (2)0.029 (2)0.028 (2)0.0036 (16)0.0002 (16)0.0031 (16)
C990.044 (2)0.032 (2)0.0232 (19)0.0081 (18)0.0016 (17)0.0090 (16)
C1000.038 (2)0.039 (2)0.0226 (19)0.0071 (18)0.0086 (17)0.0012 (16)
C1010.028 (2)0.034 (2)0.029 (2)0.0010 (16)0.0095 (16)0.0012 (16)
C1020.0216 (18)0.0279 (19)0.0253 (18)0.0019 (15)0.0032 (14)0.0046 (15)
C1030.0204 (18)0.0222 (18)0.035 (2)0.0005 (14)0.0064 (15)0.0008 (15)
C1040.038 (2)0.026 (2)0.044 (2)0.0008 (17)0.0135 (19)0.0015 (17)
C1050.036 (2)0.023 (2)0.072 (3)0.0003 (17)0.025 (2)0.004 (2)
C1060.0187 (19)0.030 (2)0.077 (3)0.0024 (16)0.012 (2)0.019 (2)
C1070.024 (2)0.047 (3)0.050 (3)0.0085 (18)0.0059 (18)0.023 (2)
C1080.028 (2)0.031 (2)0.040 (2)0.0070 (17)0.0019 (17)0.0086 (17)
Geometric parameters (Å, º) top
Zn1—S12.3315 (10)C50—C511.395 (5)
Zn1—S52.3343 (10)C50—H500.9500
Zn1—S62.3559 (10)C51—C521.374 (5)
Zn1—S22.3625 (9)C51—H510.9500
S1—C11.742 (3)C52—C531.389 (5)
S2—C21.746 (4)C52—H520.9500
C1—C21.358 (5)C53—C541.376 (5)
C1—S31.761 (4)C53—H530.9500
C2—S41.759 (3)C54—H540.9500
S3—C31.762 (4)C55—C601.393 (5)
S4—C31.766 (4)C55—C561.399 (5)
C3—O11.217 (4)C56—C571.392 (5)
S5—C41.749 (4)C56—H560.9500
S6—C51.744 (4)C57—C581.373 (6)
C4—C51.355 (5)C57—H570.9500
C4—S71.759 (4)C58—C591.375 (6)
C5—S81.766 (4)C58—H580.9500
S7—C61.761 (4)C59—C601.392 (5)
S8—C61.771 (4)C59—H590.9500
C6—O21.223 (5)C60—H600.9500
Zn2—S132.3224 (10)P3—C731.789 (4)
Zn2—S92.3233 (10)P3—C671.791 (3)
Zn2—S102.3621 (9)P3—C791.795 (4)
Zn2—S142.3648 (10)P3—C611.806 (4)
S9—C71.743 (4)C61—C661.390 (5)
S10—C81.754 (4)C61—C621.410 (5)
C7—C81.345 (5)C62—C631.390 (5)
C7—S111.765 (4)C62—H620.9500
C8—S121.757 (4)C63—C641.375 (6)
S11—C91.767 (4)C63—H630.9500
S12—C91.766 (4)C64—C651.391 (6)
C9—O31.218 (5)C64—H640.9500
S13—C101.747 (4)C65—C661.391 (6)
S14—C111.747 (4)C65—H650.9500
C10—C111.344 (6)C66—H660.9500
C10—S151.771 (4)C67—C721.391 (5)
C11—S161.764 (4)C67—C681.406 (5)
S15—C121.759 (5)C68—C691.366 (5)
S16—C121.772 (5)C68—H680.9500
C12—O41.213 (5)C69—C701.388 (6)
P1—C131.795 (4)C69—H690.9500
P1—C191.797 (3)C70—C711.378 (6)
P1—C311.801 (4)C70—H700.9500
P1—C251.803 (3)C71—C721.389 (5)
C13—C141.398 (5)C71—H710.9500
C13—C181.400 (5)C72—H720.9500
C14—C151.395 (5)C73—C741.398 (5)
C14—H140.9500C73—C781.405 (5)
C15—C161.382 (6)C74—C751.384 (6)
C15—H150.9500C74—H740.9500
C16—C171.373 (6)C75—C761.397 (7)
C16—H160.9500C75—H750.9500
C17—C181.386 (5)C76—C771.382 (7)
C17—H170.9500C76—H760.9500
C18—H180.9500C77—C781.387 (6)
C19—C201.397 (5)C77—H770.9500
C19—C241.402 (5)C78—H780.9500
C20—C211.387 (5)C79—C801.390 (5)
C20—H200.9500C79—C841.391 (5)
C21—C221.393 (6)C80—C811.384 (5)
C21—H210.9500C80—H800.9500
C22—C231.384 (5)C81—C821.388 (6)
C22—H220.9500C81—H810.9500
C23—C241.386 (5)C82—C831.361 (6)
C23—H230.9500C82—H820.9500
C24—H240.9500C83—C841.384 (5)
C25—C301.390 (5)C83—H830.9500
C25—C261.395 (5)C84—H840.9500
C26—C271.383 (5)P4—C911.793 (4)
C26—H260.9500P4—C1031.804 (4)
C27—C281.376 (6)P4—C851.804 (4)
C27—H270.9500P4—C971.815 (4)
C28—C291.379 (6)C85—C901.397 (5)
C28—H280.9500C85—C861.398 (5)
C29—C301.396 (5)C86—C871.380 (5)
C29—H290.9500C86—H860.9500
C30—H300.9500C87—C881.405 (6)
C31—C361.398 (5)C87—H870.9500
C31—C321.401 (5)C88—C891.378 (6)
C32—C331.381 (5)C88—H880.9500
C32—H320.9500C89—C901.383 (5)
C33—C341.379 (6)C89—H890.9500
C33—H330.9500C90—H900.9500
C34—C351.390 (6)C91—C961.394 (5)
C34—H340.9500C91—C921.400 (5)
C35—C361.388 (5)C92—C931.393 (5)
C35—H350.9500C92—H920.9500
C36—H360.9500C93—C941.393 (6)
P2—C431.795 (3)C93—H930.9500
P2—C491.796 (3)C94—C951.382 (6)
P2—C551.803 (4)C94—H940.9500
P2—C371.804 (3)C95—C961.391 (5)
C37—C381.392 (5)C95—H950.9500
C37—C421.403 (5)C96—H960.9500
C38—C391.387 (5)C97—C1021.393 (5)
C38—H380.9500C97—C981.405 (5)
C39—C401.384 (5)C98—C991.382 (6)
C39—H390.9500C98—H980.9500
C40—C411.384 (5)C99—C1001.383 (6)
C40—H400.9500C99—H990.9500
C41—C421.388 (5)C100—C1011.383 (5)
C41—H410.9500C100—H1000.9500
C42—H420.9500C101—C1021.388 (5)
C43—C481.393 (5)C101—H1010.9500
C43—C441.394 (5)C102—H1020.9500
C44—C451.387 (5)C103—C1081.394 (5)
C44—H440.9500C103—C1041.402 (5)
C45—C461.394 (6)C104—C1051.393 (6)
C45—H450.9500C104—H1040.9500
C46—C471.384 (5)C105—C1061.395 (7)
C46—H460.9500C105—H1050.9500
C47—C481.392 (5)C106—C1071.378 (7)
C47—H470.9500C106—H1060.9500
C48—H480.9500C107—C1081.407 (6)
C49—C501.395 (5)C107—H1070.9500
C49—C541.404 (5)C108—H1080.9500
S1—Zn1—S5113.00 (4)C49—C50—H50120.1
S1—Zn1—S6122.24 (4)C51—C50—H50120.1
S5—Zn1—S694.14 (3)C52—C51—C50120.0 (3)
S1—Zn1—S295.05 (3)C52—C51—H51120.0
S5—Zn1—S2119.41 (4)C50—C51—H51120.0
S6—Zn1—S2115.03 (3)C51—C52—C53120.6 (3)
C1—S1—Zn195.57 (12)C51—C52—H52119.7
C2—S2—Zn194.71 (12)C53—C52—H52119.7
C2—C1—S1127.0 (3)C54—C53—C52120.1 (3)
C2—C1—S3117.1 (3)C54—C53—H53120.0
S1—C1—S3115.9 (2)C52—C53—H53120.0
C1—C2—S2127.2 (3)C53—C54—C49120.1 (3)
C1—C2—S4115.6 (3)C53—C54—H54119.9
S2—C2—S4117.1 (2)C49—C54—H54119.9
C1—S3—C397.45 (17)C60—C55—C56119.3 (3)
C2—S4—C398.13 (17)C60—C55—P2124.4 (3)
O1—C3—S3123.8 (3)C56—C55—P2116.2 (3)
O1—C3—S4124.5 (3)C57—C56—C55120.1 (4)
S3—C3—S4111.7 (2)C57—C56—H56120.0
C4—S5—Zn194.97 (12)C55—C56—H56120.0
C5—S6—Zn194.54 (12)C58—C57—C56119.6 (4)
C5—C4—S5126.2 (3)C58—C57—H57120.2
C5—C4—S7116.5 (3)C56—C57—H57120.2
S5—C4—S7117.3 (2)C57—C58—C59121.1 (4)
C4—C5—S6126.8 (3)C57—C58—H58119.4
C4—C5—S8116.3 (3)C59—C58—H58119.4
S6—C5—S8116.9 (2)C58—C59—C60119.9 (4)
C4—S7—C698.04 (18)C58—C59—H59120.1
C5—S8—C697.68 (18)C60—C59—H59120.1
O2—C6—S7124.3 (3)C59—C60—C55119.9 (4)
O2—C6—S8124.2 (3)C59—C60—H60120.1
S7—C6—S8111.5 (2)C55—C60—H60120.1
S13—Zn2—S9116.39 (4)C73—P3—C67110.24 (17)
S13—Zn2—S10118.00 (4)C73—P3—C79108.10 (17)
S9—Zn2—S1095.71 (3)C67—P3—C79110.85 (16)
S13—Zn2—S1494.80 (4)C73—P3—C61112.46 (17)
S9—Zn2—S14120.49 (4)C67—P3—C61104.38 (16)
S10—Zn2—S14113.19 (4)C79—P3—C61110.81 (16)
C7—S9—Zn295.06 (12)C66—C61—C62120.2 (3)
C8—S10—Zn294.19 (12)C66—C61—P3123.2 (3)
C8—C7—S9127.8 (3)C62—C61—P3116.6 (3)
C8—C7—S11116.5 (3)C63—C62—C61119.6 (4)
S9—C7—S11115.7 (2)C63—C62—H62120.2
C7—C8—S10127.2 (3)C61—C62—H62120.2
C7—C8—S12116.7 (3)C64—C63—C62120.3 (4)
S10—C8—S12116.1 (2)C64—C63—H63119.9
C7—S11—C997.51 (18)C62—C63—H63119.9
C8—S12—C997.70 (18)C63—C64—C65120.1 (4)
O3—C9—S12125.0 (3)C63—C64—H64119.9
O3—C9—S11123.3 (3)C65—C64—H64119.9
S12—C9—S11111.6 (2)C64—C65—C66120.9 (4)
C10—S13—Zn294.19 (14)C64—C65—H65119.6
C11—S14—Zn293.30 (13)C66—C65—H65119.6
C11—C10—S13126.7 (3)C61—C66—C65119.0 (4)
C11—C10—S15116.8 (3)C61—C66—H66120.5
S13—C10—S15116.4 (2)C65—C66—H66120.5
C10—C11—S14127.4 (3)C72—C67—C68120.2 (3)
C10—C11—S16116.0 (3)C72—C67—P3122.3 (3)
S14—C11—S16116.6 (2)C68—C67—P3117.0 (3)
C12—S15—C1097.6 (2)C69—C68—C67119.9 (4)
C11—S16—C1298.0 (2)C69—C68—H68120.0
O4—C12—S15124.8 (4)C67—C68—H68120.0
O4—C12—S16123.7 (4)C68—C69—C70120.3 (4)
S15—C12—S16111.5 (2)C68—C69—H69119.8
C13—P1—C19111.02 (16)C70—C69—H69119.8
C13—P1—C31111.77 (16)C71—C70—C69119.8 (3)
C19—P1—C31108.55 (16)C71—C70—H70120.1
C13—P1—C25108.41 (16)C69—C70—H70120.1
C19—P1—C25107.20 (16)C70—C71—C72121.1 (4)
C31—P1—C25109.78 (16)C70—C71—H71119.4
C14—C13—C18119.9 (3)C72—C71—H71119.4
C14—C13—P1119.0 (3)C71—C72—C67118.6 (3)
C18—C13—P1121.0 (3)C71—C72—H72120.7
C15—C14—C13119.6 (4)C67—C72—H72120.7
C15—C14—H14120.2C74—C73—C78120.2 (4)
C13—C14—H14120.2C74—C73—P3119.3 (3)
C16—C15—C14120.0 (4)C78—C73—P3120.5 (3)
C16—C15—H15120.0C75—C74—C73119.7 (4)
C14—C15—H15120.0C75—C74—H74120.2
C17—C16—C15120.3 (4)C73—C74—H74120.2
C17—C16—H16119.9C74—C75—C76119.9 (4)
C15—C16—H16119.9C74—C75—H75120.0
C16—C17—C18121.1 (4)C76—C75—H75120.0
C16—C17—H17119.4C77—C76—C75120.5 (4)
C18—C17—H17119.4C77—C76—H76119.8
C17—C18—C13119.1 (4)C75—C76—H76119.8
C17—C18—H18120.5C76—C77—C78120.3 (5)
C13—C18—H18120.5C76—C77—H77119.8
C20—C19—C24119.7 (3)C78—C77—H77119.8
C20—C19—P1120.5 (3)C77—C78—C73119.4 (4)
C24—C19—P1119.8 (3)C77—C78—H78120.3
C21—C20—C19119.3 (3)C73—C78—H78120.3
C21—C20—H20120.3C80—C79—C84120.6 (3)
C19—C20—H20120.3C80—C79—P3118.0 (3)
C20—C21—C22120.6 (4)C84—C79—P3121.4 (3)
C20—C21—H21119.7C81—C80—C79119.1 (4)
C22—C21—H21119.7C81—C80—H80120.5
C23—C22—C21120.3 (3)C79—C80—H80120.5
C23—C22—H22119.8C80—C81—C82120.0 (4)
C21—C22—H22119.8C80—C81—H81120.0
C22—C23—C24119.5 (4)C82—C81—H81120.0
C22—C23—H23120.2C83—C82—C81120.5 (4)
C24—C23—H23120.2C83—C82—H82119.7
C23—C24—C19120.5 (3)C81—C82—H82119.7
C23—C24—H24119.7C82—C83—C84120.6 (4)
C19—C24—H24119.7C82—C83—H83119.7
C30—C25—C26120.4 (3)C84—C83—H83119.7
C30—C25—P1121.0 (3)C83—C84—C79119.2 (4)
C26—C25—P1118.1 (3)C83—C84—H84120.4
C27—C26—C25119.9 (4)C79—C84—H84120.4
C27—C26—H26120.0C91—P4—C103108.77 (17)
C25—C26—H26120.0C91—P4—C85110.11 (16)
C28—C27—C26119.9 (4)C103—P4—C85110.61 (17)
C28—C27—H27120.0C91—P4—C97108.09 (17)
C26—C27—H27120.0C103—P4—C97112.15 (17)
C27—C28—C29120.4 (4)C85—P4—C97107.07 (16)
C27—C28—H28119.8C90—C85—C86120.5 (3)
C29—C28—H28119.8C90—C85—P4119.6 (3)
C28—C29—C30120.6 (4)C86—C85—P4119.5 (3)
C28—C29—H29119.7C87—C86—C85119.1 (4)
C30—C29—H29119.7C87—C86—H86120.5
C25—C30—C29118.6 (4)C85—C86—H86120.5
C25—C30—H30120.7C86—C87—C88120.2 (4)
C29—C30—H30120.7C86—C87—H87119.9
C36—C31—C32119.2 (3)C88—C87—H87119.9
C36—C31—P1120.0 (3)C89—C88—C87120.5 (4)
C32—C31—P1120.7 (3)C89—C88—H88119.8
C33—C32—C31120.7 (3)C87—C88—H88119.8
C33—C32—H32119.7C88—C89—C90119.8 (4)
C31—C32—H32119.7C88—C89—H89120.1
C34—C33—C32119.8 (4)C90—C89—H89120.1
C34—C33—H33120.1C89—C90—C85120.0 (4)
C32—C33—H33120.1C89—C90—H90120.0
C33—C34—C35120.3 (4)C85—C90—H90120.0
C33—C34—H34119.8C96—C91—C92120.0 (3)
C35—C34—H34119.8C96—C91—P4120.9 (3)
C36—C35—C34120.4 (4)C92—C91—P4119.0 (3)
C36—C35—H35119.8C93—C92—C91119.6 (4)
C34—C35—H35119.8C93—C92—H92120.2
C35—C36—C31119.5 (4)C91—C92—H92120.2
C35—C36—H36120.2C92—C93—C94120.1 (4)
C31—C36—H36120.2C92—C93—H93119.9
C43—P2—C49110.68 (16)C94—C93—H93119.9
C43—P2—C55107.35 (16)C95—C94—C93120.0 (4)
C49—P2—C55110.41 (16)C95—C94—H94120.0
C43—P2—C37106.27 (15)C93—C94—H94120.0
C49—P2—C37110.54 (16)C94—C95—C96120.5 (4)
C55—P2—C37111.47 (16)C94—C95—H95119.8
C38—C37—C42120.2 (3)C96—C95—H95119.8
C38—C37—P2118.9 (3)C95—C96—C91119.8 (4)
C42—C37—P2120.9 (3)C95—C96—H96120.1
C39—C38—C37119.6 (3)C91—C96—H96120.1
C39—C38—H38120.2C102—C97—C98120.1 (3)
C37—C38—H38120.2C102—C97—P4120.2 (3)
C40—C39—C38120.5 (3)C98—C97—P4119.7 (3)
C40—C39—H39119.8C99—C98—C97119.0 (4)
C38—C39—H39119.8C99—C98—H98120.5
C41—C40—C39119.9 (3)C97—C98—H98120.5
C41—C40—H40120.1C98—C99—C100121.1 (4)
C39—C40—H40120.1C98—C99—H99119.5
C40—C41—C42120.8 (3)C100—C99—H99119.5
C40—C41—H41119.6C101—C100—C99119.8 (4)
C42—C41—H41119.6C101—C100—H100120.1
C41—C42—C37119.1 (3)C99—C100—H100120.1
C41—C42—H42120.5C100—C101—C102120.4 (4)
C37—C42—H42120.5C100—C101—H101119.8
C48—C43—C44120.8 (3)C102—C101—H101119.8
C48—C43—P2121.6 (3)C101—C102—C97119.7 (3)
C44—C43—P2117.1 (3)C101—C102—H102120.2
C45—C44—C43119.6 (4)C97—C102—H102120.2
C45—C44—H44120.2C108—C103—C104120.1 (4)
C43—C44—H44120.2C108—C103—P4121.4 (3)
C44—C45—C46119.8 (4)C104—C103—P4118.5 (3)
C44—C45—H45120.1C105—C104—C103119.9 (4)
C46—C45—H45120.1C105—C104—H104120.1
C47—C46—C45120.4 (3)C103—C104—H104120.1
C47—C46—H46119.8C104—C105—C106119.8 (4)
C45—C46—H46119.8C104—C105—H105120.1
C46—C47—C48120.3 (4)C106—C105—H105120.1
C46—C47—H47119.8C107—C106—C105120.6 (4)
C48—C47—H47119.8C107—C106—H106119.7
C47—C48—C43119.1 (3)C105—C106—H106119.7
C47—C48—H48120.5C106—C107—C108120.2 (4)
C43—C48—H48120.5C106—C107—H107119.9
C50—C49—C54119.3 (3)C108—C107—H107119.9
C50—C49—P2120.4 (3)C103—C108—C107119.4 (4)
C54—C49—P2120.3 (3)C103—C108—H108120.3
C49—C50—C51119.8 (3)C107—C108—H108120.3
Selected geometric parameters (Å, °) for the anions of (II) (Q = Ph4P) top
Anion 1Anion 2
Ligand 1Ligand 2Ligand 3Ligand 4
Zn1—S12.3315 (10)2.3343 (10)2.3233 (10)2.3224 (10)
Zn1—S22.3625 (9)2.3559 (10)2.3621 (10)2.3648 (10)
S1—C11.742 (3)1.749 (4)1.743 (4)1.747 (4)
C1—S31.761 (4)1.759 (4)1.765 (4)1.771 (4)
S3—C31.762 (4)1.761 (4)1.767 (4)1.759 (5)
C3—S41.766 (4)1.771 (4)1.766 (4)1.772 (5)
S4—C21.759 (3)1.766 (4)1.757 (4)1.764 (4)
C2—S21.746 (4)1.744 (4)1.754 (4)1.747 (4)
C1—C21.358 (5)1.355 (5)1.345 (5)1.344 (6)
C3—O11.217 (4)1.223 (5)1.218 (5)1.213 (5)
S1—Zn1—S5113.00 (4)116.39 (4)
S1—Zn1—S6122.24 (4)120.49 (4)
S2—Zn1—S5119.41 (4)118.00 (4)
S2—Zn1—S6115.03 (3)113.19 (4)
S1—Zn1—S295.05 (3)94.14 (3)95.71 (3)94.80 (4)
Zn1—S1—C195.57 (12)94.97 (12)95.06 (12)94.19 (14)
Zn1—S2—C294.71 (12)94.54 (12)94.19 (12)93.30 (13)
S1—C1—S3115.9 (2)117.3 (2)115.7 (2)116.4 (2)
S1—C1—C2127.0 (3)126.2 (3)127.8 (3)126.7 (3)
S3—C1—C2117.1 (3)116.5 (3)116.5 (3)116.8 (3)
C1—S3—C397.45 (17)98.04 (18)97.51 (18)97.6 (2)
S3—C3—S4111.7 (2)111.5 (2)111.6 (2)111.5 (2)
S3—C3—O1123.8 (3)124.3 (3)123.3 (3)124.8 (4)
S4—C3—O1124.5 (3)124.2 (3)125.0 (3)123.7 (4)
C3—S4—C298.13 (17)97.68 (18)97.70 (18)98.0 (2)
S4—C2—S2117.1 (2)116.9 (2)116.1 (2)116.6 (2)
S4—C2—C1115.6 (3)116.3 (3)116.7 (3)116.0 (3)
S2—C2—C1127.2 (3)126.8 (3)127.2 (3)127.4 (3)
Znoopa-0.2291 (14)-0.5439 (14)0.0576 (14)-0.5703 (14)
C3oop-0.082 (4)-0.045 (4)-0.009 (4)-0.017 (4)
O1oop-0.136 (3)-0.117 (3)-0.007 (3)-0.033 (4)
IPb83.78 (3)87.27 (4)
O1—Zn1—O2164.06 (4)161.93 (4)
Notes: (a) oop denotes values corresponding to the displacements of the atoms so designated from the ligand planes as defined in the text (b) IP is the angle between the ligand planes.
 

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