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The structures of the title compound, C20H24N2O4S2, and its mercury(II) dichloride complex, dichloro{20-di­cyano­methyl­ene-5,8,11,14-tetraoxa-2,17-di­thia­bi­cyclo­[16.4.1]­tricosa-1(23),18,­21-tri­ene-κ4OS17}mercury(II), [HgCl2(C20­H24­N2­O4­S2)], have been determined by X-ray crystallographic analyses. The mercury(II) dichloride complex has two independent mol­ecules of [HgCl2(C20H24N2O4S2)] in the lattice. The mercury(II) ion has pentagonal bipyramidal coordination which involves one S atom, four O atoms and two Cl ions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010000305X/ja1020sup1.cif
Contains datablocks I, II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827010000305X/ja1020Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827010000305X/ja1020IIsup3.hkl
Contains datablock II

CCDC references: 146034; 146035

Computing details top

For both compounds, data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Xtal_GX (Hall & du Boulay, 1995); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
C20H24N2O4S2Z = 2
Mr = 420.53F(000) = 444
Triclinic, P1Dx = 1.340 Mg m3
a = 10.947 (5) ÅCu Kα radiation, λ = 1.54184 Å
b = 12.185 (5) ÅCell parameters from 25 reflections
c = 8.883 (5) Åθ = 19.2–42.8°
α = 103.808 (5)°µ = 2.56 mm1
β = 113.331 (5)°T = 296 K
γ = 76.135 (5)°Prism, red
V = 1042.5 (9) Å30.50 × 0.30 × 0.10 mm
Data collection top
Enraf-Nonius FR590
diffractometer
3249 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.014
Graphite monochromatorθmax = 64.9°, θmin = 3.8°
ω–2θ scansh = 1112
Absorption correction: empirical (using intensity measurements)
via ψ scans (North et al., 1968)
k = 1314
Tmin = 0.473, Tmax = 0.775l = 100
4032 measured reflections3 standard reflections every 120 min
3550 independent reflections intensity decay: 0.0%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.036H-atom parameters constrained
wR(F2) = 0.104 w = 1/[σ2(Fo2) + (0.0512P)2 + 0.3471P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max = 0.001
3550 reflectionsΔρmax = 0.32 e Å3
254 parametersΔρmin = 0.20 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0120 (8)
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.

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
S10.14509 (4)0.20030 (4)0.56433 (6)0.04677 (16)
S20.36008 (5)0.35135 (5)0.53225 (8)0.0655 (2)
O10.45252 (13)0.11206 (13)0.68652 (19)0.0596 (4)
O20.49360 (15)0.34486 (12)0.8404 (2)0.0646 (4)
O30.17459 (14)0.50779 (13)0.83054 (19)0.0585 (4)
O40.10864 (13)0.50718 (11)0.72153 (18)0.0528 (4)
N10.0836 (2)0.15380 (17)0.0598 (3)0.0757 (6)
N20.3431 (2)0.16495 (19)0.1052 (3)0.0736 (6)
C10.15335 (18)0.02552 (15)0.2214 (2)0.0415 (4)
C20.03470 (18)0.07097 (15)0.3291 (2)0.0425 (4)
H20.04380.03130.31200.051*
C30.01657 (17)0.16335 (14)0.4539 (2)0.0392 (4)
C40.11371 (18)0.24354 (15)0.5122 (2)0.0437 (4)
H40.08030.30180.59810.052*
C50.24884 (19)0.24483 (16)0.4570 (2)0.0457 (4)
C60.32371 (19)0.16301 (19)0.3285 (3)0.0541 (5)
H60.41550.17670.30930.065*
C70.28388 (19)0.07063 (18)0.2319 (3)0.0526 (5)
H70.35170.02910.16020.063*
C80.14205 (18)0.06875 (15)0.0995 (2)0.0443 (4)
C90.0173 (2)0.11662 (16)0.0776 (3)0.0509 (5)
C100.2540 (2)0.12215 (17)0.0127 (3)0.0515 (5)
C110.24967 (18)0.10941 (16)0.4534 (2)0.0475 (4)
H11A0.25710.03000.46180.057*
H11B0.20910.11720.33680.057*
C120.38778 (19)0.14362 (18)0.5269 (3)0.0515 (5)
H12A0.43970.10500.45710.062*
H12B0.37990.22560.53480.062*
C130.58143 (19)0.14653 (17)0.7749 (3)0.0560 (5)
H13A0.61180.16750.69830.067*
H13B0.64600.08280.82300.067*
C140.5762 (2)0.2462 (2)0.9101 (3)0.0623 (6)
H14A0.54000.22740.98260.075*
H14B0.66670.26240.97590.075*
C150.3824 (2)0.38800 (18)0.8911 (3)0.0538 (5)
H15A0.41260.42311.00700.065*
H15B0.33570.32620.87870.065*
C160.2897 (2)0.47487 (17)0.7858 (3)0.0539 (5)
H16A0.33280.54050.80590.065*
H16B0.26510.44210.66900.065*
C170.0754 (2)0.58871 (17)0.7391 (3)0.0533 (5)
H17A0.05370.56120.62110.064*
H17B0.10880.66050.76570.064*
C180.0477 (2)0.60704 (16)0.7814 (3)0.0534 (5)
H18A0.02350.62580.90100.064*
H18B0.11130.67080.73240.064*
C190.2212 (2)0.52193 (18)0.7696 (3)0.0608 (6)
H19A0.29490.57370.70510.073*
H19B0.19750.55570.88590.073*
C200.2650 (2)0.40910 (18)0.7425 (3)0.0591 (5)
H20A0.31910.41710.80980.071*
H20B0.18510.35340.78400.071*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0382 (3)0.0472 (3)0.0499 (3)0.01330 (19)0.0156 (2)0.0075 (2)
S20.0455 (3)0.0681 (4)0.0798 (4)0.0096 (2)0.0334 (3)0.0135 (3)
O10.0432 (7)0.0650 (9)0.0671 (9)0.0189 (6)0.0082 (7)0.0144 (7)
O20.0621 (9)0.0526 (8)0.0909 (11)0.0029 (7)0.0481 (9)0.0092 (8)
O30.0503 (8)0.0648 (9)0.0669 (9)0.0020 (7)0.0301 (7)0.0178 (7)
O40.0531 (8)0.0437 (7)0.0661 (9)0.0136 (6)0.0326 (7)0.0082 (6)
N10.0563 (12)0.0599 (11)0.0982 (16)0.0078 (9)0.0310 (11)0.0142 (11)
N20.0603 (11)0.0758 (13)0.0732 (13)0.0305 (10)0.0146 (10)0.0121 (10)
C10.0423 (9)0.0392 (9)0.0437 (9)0.0113 (7)0.0146 (8)0.0046 (7)
C20.0374 (9)0.0395 (9)0.0481 (10)0.0079 (7)0.0149 (8)0.0015 (8)
C30.0381 (9)0.0376 (9)0.0420 (9)0.0097 (7)0.0131 (7)0.0051 (7)
C40.0451 (10)0.0410 (9)0.0478 (10)0.0138 (8)0.0211 (8)0.0020 (8)
C50.0441 (10)0.0459 (10)0.0519 (10)0.0091 (8)0.0239 (8)0.0033 (8)
C60.0380 (9)0.0669 (13)0.0573 (11)0.0149 (9)0.0203 (9)0.0023 (10)
C70.0412 (10)0.0614 (12)0.0523 (11)0.0215 (9)0.0150 (8)0.0061 (9)
C80.0420 (9)0.0410 (9)0.0476 (10)0.0140 (8)0.0127 (8)0.0015 (8)
C90.0502 (11)0.0385 (9)0.0556 (11)0.0129 (8)0.0150 (9)0.0064 (8)
C100.0516 (11)0.0480 (10)0.0516 (11)0.0156 (9)0.0170 (9)0.0031 (9)
C110.0400 (9)0.0450 (10)0.0535 (11)0.0069 (8)0.0174 (8)0.0004 (8)
C120.0409 (10)0.0513 (11)0.0620 (12)0.0081 (8)0.0197 (9)0.0055 (9)
C130.0342 (9)0.0500 (11)0.0722 (14)0.0045 (8)0.0134 (9)0.0013 (10)
C140.0499 (11)0.0618 (13)0.0664 (13)0.0045 (10)0.0190 (10)0.0025 (11)
C150.0465 (10)0.0552 (11)0.0626 (12)0.0114 (9)0.0277 (9)0.0026 (9)
C160.0513 (11)0.0504 (11)0.0659 (12)0.0130 (9)0.0302 (10)0.0004 (9)
C170.0525 (11)0.0480 (11)0.0603 (12)0.0134 (9)0.0185 (9)0.0081 (9)
C180.0498 (11)0.0387 (10)0.0663 (12)0.0071 (8)0.0190 (9)0.0016 (9)
C190.0595 (12)0.0511 (11)0.0785 (15)0.0100 (10)0.0424 (11)0.0090 (10)
C200.0654 (13)0.0550 (12)0.0697 (13)0.0160 (10)0.0441 (11)0.0078 (10)
Geometric parameters (Å, º) top
S1—C31.7586 (18)C1—C21.420 (2)
S1—C111.8094 (19)C1—C71.434 (3)
S2—C51.7572 (19)C2—C31.368 (3)
S2—C201.803 (2)C3—C41.432 (3)
O1—C121.412 (3)C4—C51.359 (3)
O1—C131.426 (2)C5—C61.441 (3)
O2—C151.405 (2)C6—C71.339 (3)
O2—C141.427 (3)C8—C91.421 (3)
O3—C171.408 (2)C8—C101.423 (3)
O3—C161.409 (2)C11—C121.509 (3)
O4—C191.416 (2)C13—C141.498 (3)
O4—C181.417 (2)C15—C161.494 (3)
N1—C91.146 (3)C17—C181.491 (3)
N2—C101.141 (3)C19—C201.499 (3)
C1—C81.397 (3)
C3—S1—C11105.03 (9)C7—C6—C5131.12 (18)
C5—S2—C20107.41 (10)C6—C7—C1130.33 (18)
C12—O1—C13113.73 (16)C1—C8—C9121.87 (16)
C15—O2—C14113.56 (17)C1—C8—C10122.73 (17)
C17—O3—C16113.43 (16)C9—C8—C10115.39 (17)
C19—O4—C18110.62 (15)N1—C9—C8179.1 (2)
C8—C1—C2118.20 (16)N2—C10—C8178.6 (2)
C8—C1—C7118.28 (16)C12—C11—S1109.31 (14)
C2—C1—C7123.52 (17)O1—C12—C11107.93 (16)
C3—C2—C1130.80 (17)O1—C13—C14111.31 (17)
C2—C3—C4129.67 (16)O2—C14—C13110.25 (19)
C2—C3—S1120.13 (14)O2—C15—C16108.56 (17)
C4—C3—S1110.17 (13)O3—C16—C15106.47 (17)
C5—C4—C3127.83 (17)O3—C17—C18109.04 (17)
C4—C5—C6126.56 (17)O4—C18—C17110.42 (16)
C4—C5—S2123.96 (15)O4—C19—C20110.45 (16)
C6—C5—S2109.48 (14)C19—C20—S2117.12 (18)
C8—C1—C2—C3177.62 (19)C7—C1—C8—C100.7 (3)
C7—C1—C2—C32.9 (3)C1—C8—C9—N151 (15)
C1—C2—C3—C40.9 (3)C10—C8—C9—N1128 (15)
C1—C2—C3—S1178.73 (16)C1—C8—C10—N2132 (10)
C11—S1—C3—C28.51 (17)C9—C8—C10—N246 (10)
C11—S1—C3—C4169.73 (13)C3—S1—C11—C12173.66 (13)
C2—C3—C4—C51.2 (3)C13—O1—C12—C11176.08 (16)
S1—C3—C4—C5179.21 (17)S1—C11—C12—O169.71 (18)
C3—C4—C5—C61.4 (3)C12—O1—C13—C14105.8 (2)
C3—C4—C5—S2177.26 (15)C15—O2—C14—C13119.9 (2)
C20—S2—C5—C427.1 (2)O1—C13—C14—O265.6 (2)
C20—S2—C5—C6154.05 (15)C14—O2—C15—C16168.79 (17)
C4—C5—C6—C71.5 (4)C17—O3—C16—C15178.89 (16)
S2—C5—C6—C7177.3 (2)O2—C15—C16—O3174.74 (16)
C5—C6—C7—C12.6 (4)C16—O3—C17—C18173.34 (16)
C8—C1—C7—C6175.4 (2)C19—O4—C18—C17176.71 (18)
C2—C1—C7—C65.2 (4)O3—C17—C18—O467.9 (2)
C2—C1—C8—C92.3 (3)C18—O4—C19—C20166.48 (19)
C7—C1—C8—C9178.18 (19)O4—C19—C20—S277.3 (2)
C2—C1—C8—C10178.80 (18)C5—S2—C20—C19101.45 (17)
(II) top
Crystal data top
C20H24Cl2HgN2O4S2F(000) = 2688
Mr = 692.02Dx = 1.842 Mg m3
Monoclinic, P21/aCu Kα radiation, λ = 1.54184 Å
a = 15.387 (5) ÅCell parameters from 22 reflections
b = 22.349 (5) Åθ = 19.9–42.1°
c = 14.579 (5) ŵ = 14.84 mm1
β = 95.337 (5)°T = 296 K
V = 4992 (3) Å3Prism, red
Z = 80.15 × 0.10 × 0.10 mm
Data collection top
Enraf-Nonius FR590
diffractometer
4883 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.052
Graphite monochromatorθmax = 65.0°, θmin = 3.0°
ω–2θ scansh = 1818
Absorption correction: empirical (using intensity measurements)
via ψ scans (North et al., 1968)
k = 260
Tmin = 0.179, Tmax = 0.227l = 017
8840 measured reflections3 standard reflections every 120 min
8483 independent reflections intensity decay: 6.4%
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)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0584P)2]
where P = (Fo2 + 2Fc2)/3
8483 reflections(Δ/σ)max < 0.001
559 parametersΔρmax = 1.06 e Å3
0 restraintsΔρmin = 1.48 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.

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
Hg10.07028 (3)0.18514 (2)0.35260 (4)0.03935 (15)
Hg20.38325 (3)0.08054 (3)0.29278 (4)0.04392 (16)
Cl10.0391 (2)0.25408 (15)0.3439 (3)0.0559 (9)
Cl20.1778 (2)0.11403 (16)0.3300 (2)0.0559 (9)
Cl30.2394 (2)0.06090 (19)0.2429 (3)0.0706 (11)
Cl40.5301 (2)0.10209 (17)0.3246 (3)0.0628 (10)
S10.0553 (2)0.08845 (14)0.2607 (2)0.0442 (8)
S20.1248 (2)0.20521 (14)0.0075 (2)0.0461 (8)
S30.4529 (2)0.00811 (14)0.1497 (2)0.0391 (7)
S40.4086 (2)0.19292 (15)0.0285 (3)0.0527 (9)
O10.0202 (6)0.0885 (4)0.4650 (6)0.050 (2)
O20.0519 (5)0.1964 (4)0.5362 (5)0.042 (2)
O30.1836 (5)0.2583 (4)0.4318 (6)0.042 (2)
O40.1753 (5)0.2721 (4)0.2350 (5)0.038 (2)
O50.3944 (5)0.0554 (4)0.3279 (5)0.041 (2)
O60.3728 (5)0.0408 (4)0.4594 (5)0.041 (2)
O70.3256 (6)0.1598 (4)0.4092 (6)0.047 (2)
O80.3811 (6)0.2061 (4)0.2388 (7)0.055 (2)
N10.1949 (9)0.1215 (6)0.0773 (9)0.073 (4)
N20.0447 (11)0.1422 (6)0.1801 (9)0.091 (5)
N30.2282 (9)0.0524 (6)0.3319 (10)0.084 (5)
N40.3259 (10)0.1701 (6)0.1111 (9)0.082 (5)
C10.0912 (7)0.0090 (5)0.0634 (8)0.032 (3)
C20.0385 (7)0.0139 (5)0.1397 (8)0.035 (3)
H20.01530.01480.18110.041*
C30.0162 (7)0.0708 (5)0.1623 (8)0.037 (3)
C40.0421 (8)0.1260 (6)0.1168 (9)0.041 (3)
H40.01960.16060.14540.050*
C50.0953 (7)0.1346 (5)0.0369 (8)0.032 (3)
C60.1313 (8)0.0879 (5)0.0216 (8)0.040 (3)
H60.16030.10110.07670.048*
C70.1307 (7)0.0273 (6)0.0110 (9)0.041 (3)
H70.16030.00610.05920.050*
C80.1061 (8)0.0708 (5)0.0560 (8)0.034 (3)
C90.1570 (9)0.0980 (5)0.0178 (10)0.045 (3)
C100.0707 (11)0.1098 (6)0.1256 (11)0.063 (4)
C110.0470 (10)0.0266 (6)0.3379 (8)0.054 (4)
H11A0.08170.00680.31950.065*
H11B0.01320.01370.33740.065*
C120.0809 (9)0.0482 (6)0.4335 (9)0.054 (4)
H12A0.13690.06780.43120.064*
H12B0.08870.01440.47530.064*
C130.0491 (10)0.1140 (7)0.5517 (10)0.066 (4)
H13A0.07240.08300.59370.079*
H13B0.09510.14290.54440.079*
C140.0264 (10)0.1443 (6)0.5901 (9)0.055 (4)
H14A0.01010.15590.65350.065*
H14B0.07520.11670.58930.065*
C150.1166 (8)0.2307 (6)0.5769 (8)0.045 (3)
H15A0.16660.20570.58610.054*
H15B0.09300.24580.63650.054*
C160.1438 (8)0.2811 (6)0.5154 (9)0.049 (4)
H16A0.09340.30510.50390.058*
H16B0.18460.30640.54420.058*
C170.2280 (8)0.3029 (5)0.3740 (8)0.041 (3)
H17A0.27990.31610.40130.050*
H17B0.19020.33730.36930.050*
C180.2529 (7)0.2787 (6)0.2816 (8)0.041 (3)
H18A0.29330.30570.24740.049*
H18B0.28130.24020.28630.049*
C190.1930 (7)0.2428 (5)0.1481 (8)0.036 (3)
H19A0.20000.20020.15740.043*
H19B0.24650.25820.11650.043*
C200.1186 (8)0.2539 (5)0.0919 (8)0.039 (3)
H20A0.11960.29520.07170.046*
H20B0.06400.24700.12930.046*
C210.3254 (7)0.0143 (6)0.1129 (8)0.034 (3)
C220.3634 (7)0.0246 (5)0.0190 (8)0.031 (3)
H220.36140.06400.00120.038*
C230.4010 (8)0.0145 (5)0.0430 (8)0.035 (3)
C240.4142 (7)0.0776 (5)0.0364 (9)0.039 (3)
H240.44570.09490.08720.047*
C250.3876 (7)0.1165 (5)0.0335 (9)0.037 (3)
C260.3397 (8)0.0986 (6)0.1197 (9)0.045 (3)
H260.32490.12970.16050.054*
C270.3139 (8)0.0451 (6)0.1492 (8)0.044 (3)
H270.28090.04620.20600.053*
C280.3001 (8)0.0626 (6)0.1681 (9)0.042 (3)
C290.2627 (9)0.0570 (7)0.2608 (11)0.052 (4)
C300.3133 (9)0.1217 (7)0.1374 (9)0.049 (4)
C310.4160 (8)0.0829 (5)0.1742 (8)0.042 (3)
H31A0.44240.11200.13600.051*
H31B0.35310.08570.16250.051*
C320.4441 (9)0.0937 (5)0.2744 (8)0.043 (3)
H32A0.50580.08520.28720.052*
H32B0.43410.13520.28990.052*
C330.4211 (9)0.0567 (6)0.4227 (8)0.050 (4)
H33A0.42230.09770.44480.059*
H33B0.47930.04010.43420.059*
C340.3580 (9)0.0206 (6)0.4722 (9)0.049 (4)
H34A0.36500.03010.53740.059*
H34B0.29870.03070.44870.059*
C350.3184 (9)0.0771 (6)0.5109 (10)0.062 (4)
H35A0.25770.07170.48790.074*
H35B0.32510.06550.57520.074*
C360.3443 (9)0.1415 (6)0.5012 (9)0.053 (4)
H36A0.40630.14610.51930.064*
H36B0.31260.16630.54130.064*
C370.3523 (9)0.2203 (6)0.3940 (10)0.053 (4)
H37A0.32510.24720.43500.064*
H37B0.41510.22380.40620.064*
C380.3252 (9)0.2358 (6)0.2969 (11)0.059 (4)
H38A0.32880.27880.28830.071*
H38B0.26520.22360.28100.071*
C390.3542 (9)0.2099 (6)0.1438 (10)0.054 (4)
H39A0.31700.17630.12480.064*
H39B0.32150.24650.13070.064*
C400.4346 (9)0.2095 (6)0.0929 (9)0.049 (4)
H40A0.46300.24820.09920.059*
H40B0.47510.17970.11990.059*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.0362 (3)0.0418 (3)0.0404 (3)0.0069 (3)0.0058 (2)0.0016 (3)
Hg20.0450 (3)0.0482 (3)0.0392 (3)0.0013 (3)0.0072 (2)0.0037 (3)
Cl10.0414 (19)0.047 (2)0.081 (3)0.0113 (15)0.0117 (17)0.0022 (19)
Cl20.053 (2)0.056 (2)0.059 (2)0.0232 (17)0.0103 (16)0.0041 (18)
Cl30.052 (2)0.091 (3)0.066 (3)0.011 (2)0.0092 (18)0.007 (2)
Cl40.044 (2)0.073 (3)0.072 (3)0.0135 (18)0.0081 (17)0.012 (2)
S10.0492 (19)0.040 (2)0.0427 (19)0.0040 (15)0.0001 (15)0.0026 (15)
S20.074 (2)0.0314 (18)0.0341 (18)0.0017 (16)0.0086 (16)0.0027 (14)
S30.0521 (19)0.0297 (17)0.0357 (17)0.0014 (14)0.0052 (15)0.0002 (14)
S40.066 (2)0.0328 (19)0.061 (2)0.0002 (16)0.0181 (18)0.0099 (17)
O10.060 (6)0.043 (6)0.045 (5)0.013 (5)0.007 (5)0.004 (4)
O20.053 (5)0.043 (6)0.029 (5)0.001 (4)0.001 (4)0.008 (4)
O30.047 (5)0.038 (5)0.042 (5)0.007 (4)0.005 (4)0.008 (4)
O40.030 (4)0.049 (5)0.035 (5)0.007 (4)0.010 (4)0.007 (4)
O50.055 (5)0.040 (5)0.029 (5)0.004 (4)0.002 (4)0.000 (4)
O60.045 (5)0.050 (6)0.030 (5)0.003 (4)0.012 (4)0.003 (4)
O70.065 (6)0.032 (5)0.045 (6)0.007 (4)0.013 (5)0.004 (4)
O80.054 (6)0.055 (6)0.058 (6)0.014 (5)0.018 (5)0.001 (5)
N10.085 (10)0.053 (9)0.077 (10)0.017 (7)0.006 (8)0.015 (8)
N20.175 (16)0.032 (8)0.061 (9)0.011 (9)0.014 (10)0.004 (7)
N30.089 (11)0.089 (11)0.068 (10)0.020 (9)0.033 (8)0.017 (8)
N40.135 (13)0.067 (10)0.044 (8)0.020 (9)0.005 (8)0.009 (7)
C10.035 (7)0.026 (7)0.038 (7)0.001 (5)0.014 (6)0.009 (6)
C20.043 (7)0.027 (7)0.035 (7)0.010 (6)0.012 (6)0.004 (6)
C30.035 (7)0.038 (8)0.039 (7)0.002 (6)0.012 (5)0.007 (6)
C40.043 (8)0.032 (7)0.050 (8)0.002 (6)0.004 (6)0.011 (6)
C50.035 (7)0.030 (7)0.033 (7)0.002 (5)0.014 (5)0.003 (5)
C60.048 (8)0.035 (8)0.035 (7)0.004 (6)0.003 (6)0.015 (6)
C70.035 (7)0.053 (9)0.038 (8)0.011 (6)0.016 (6)0.004 (6)
C80.052 (8)0.016 (6)0.034 (7)0.010 (5)0.011 (6)0.000 (5)
C90.060 (9)0.018 (7)0.057 (9)0.004 (6)0.018 (7)0.011 (6)
C100.102 (13)0.029 (8)0.057 (10)0.003 (8)0.010 (9)0.003 (8)
C110.093 (11)0.034 (8)0.035 (8)0.015 (8)0.005 (7)0.001 (6)
C120.069 (10)0.042 (8)0.050 (9)0.012 (7)0.001 (7)0.010 (7)
C130.066 (10)0.063 (11)0.063 (10)0.004 (8)0.020 (8)0.007 (9)
C140.082 (11)0.048 (9)0.032 (8)0.014 (8)0.000 (7)0.003 (7)
C150.055 (8)0.051 (9)0.030 (7)0.003 (7)0.015 (6)0.005 (6)
C160.051 (8)0.043 (8)0.055 (9)0.007 (7)0.019 (7)0.020 (7)
C170.050 (8)0.031 (7)0.047 (8)0.007 (6)0.026 (6)0.009 (6)
C180.042 (7)0.038 (8)0.042 (8)0.013 (6)0.009 (6)0.000 (6)
C190.036 (7)0.024 (7)0.047 (8)0.003 (5)0.002 (6)0.010 (6)
C200.055 (8)0.026 (7)0.037 (7)0.001 (6)0.015 (6)0.002 (6)
C210.024 (6)0.040 (8)0.039 (7)0.004 (5)0.005 (5)0.001 (6)
C220.034 (7)0.017 (6)0.044 (7)0.006 (5)0.010 (6)0.002 (5)
C230.052 (8)0.023 (6)0.033 (7)0.010 (6)0.016 (6)0.003 (5)
C240.036 (7)0.033 (7)0.045 (8)0.001 (6)0.006 (6)0.001 (6)
C250.038 (7)0.029 (7)0.045 (8)0.007 (6)0.017 (6)0.005 (6)
C260.054 (8)0.037 (8)0.043 (8)0.016 (6)0.007 (7)0.009 (6)
C270.048 (8)0.056 (9)0.027 (7)0.017 (7)0.012 (6)0.003 (6)
C280.039 (7)0.038 (8)0.049 (8)0.001 (6)0.002 (6)0.001 (6)
C290.040 (8)0.059 (10)0.054 (9)0.002 (7)0.003 (7)0.003 (8)
C300.052 (9)0.060 (10)0.035 (8)0.014 (8)0.003 (6)0.007 (7)
C310.056 (8)0.034 (7)0.039 (7)0.005 (6)0.021 (6)0.001 (6)
C320.072 (9)0.024 (7)0.034 (7)0.001 (6)0.009 (7)0.007 (5)
C330.080 (10)0.033 (7)0.035 (7)0.002 (7)0.000 (7)0.008 (6)
C340.068 (10)0.041 (8)0.038 (8)0.013 (7)0.009 (7)0.002 (7)
C350.068 (10)0.063 (10)0.061 (10)0.003 (8)0.041 (8)0.012 (8)
C360.059 (9)0.056 (10)0.047 (9)0.003 (7)0.013 (7)0.001 (7)
C370.048 (9)0.043 (9)0.071 (11)0.003 (7)0.012 (8)0.008 (8)
C380.058 (10)0.035 (8)0.085 (12)0.000 (7)0.009 (9)0.009 (8)
C390.061 (9)0.039 (8)0.064 (10)0.006 (7)0.024 (8)0.004 (7)
C400.069 (10)0.020 (7)0.060 (9)0.008 (6)0.011 (8)0.008 (6)
Geometric parameters (Å, º) top
Hg1—Cl12.294 (3)O8—C391.410 (15)
Hg1—Cl22.295 (3)O8—C381.427 (15)
Hg1—O22.677 (8)N1—C91.129 (16)
Hg1—O32.725 (8)N2—C101.121 (17)
Hg1—O42.969 (8)N3—C291.124 (16)
Hg1—O12.978 (8)N4—C301.158 (17)
Hg1—S13.268 (3)C1—C81.403 (14)
Hg2—Cl32.307 (4)C1—C21.411 (15)
Hg2—Cl42.314 (3)C1—C71.443 (16)
Hg2—O62.606 (8)C2—C31.348 (15)
Hg2—O72.661 (8)C3—C41.439 (16)
Hg2—O82.913 (9)C4—C51.374 (16)
Hg2—O53.083 (8)C5—C61.426 (15)
Hg2—S33.138 (3)C6—C71.363 (16)
S1—C31.770 (12)C8—C101.408 (19)
S1—C111.794 (13)C8—C91.410 (17)
S2—C51.750 (12)C11—C121.520 (17)
S2—C201.806 (11)C13—C141.497 (18)
S3—C231.755 (12)C15—C161.476 (17)
S3—C311.811 (12)C17—C181.468 (16)
S4—C251.738 (12)C19—C201.489 (15)
S4—C401.816 (13)C21—C281.382 (16)
O1—C121.404 (14)C21—C271.434 (16)
O1—C131.421 (15)C21—C221.456 (15)
O2—C151.430 (13)C22—C231.348 (15)
O2—C141.440 (14)C23—C241.430 (15)
O3—C161.407 (14)C24—C251.374 (16)
O3—C171.436 (14)C25—C261.453 (17)
O4—C191.430 (12)C26—C271.319 (17)
O4—C181.435 (12)C28—C301.403 (19)
O5—C331.406 (13)C28—C291.424 (18)
O5—C321.426 (13)C31—C321.505 (15)
O6—C341.408 (14)C33—C341.497 (17)
O6—C351.427 (14)C35—C361.504 (18)
O7—C361.407 (14)C37—C381.481 (18)
O7—C371.437 (15)C39—C401.501 (16)
Cl1—Hg1—Cl2168.43 (13)C5—C4—Hg1128.1 (8)
Cl1—Hg1—O289.0 (2)C3—C4—Hg186.0 (7)
Cl2—Hg1—O2102.51 (19)C4—C5—C6124.9 (11)
Cl1—Hg1—O396.99 (19)C4—C5—S2123.6 (9)
Cl2—Hg1—O389.75 (19)C6—C5—S2111.5 (9)
O2—Hg1—O362.1 (2)C7—C6—C5131.4 (12)
Cl1—Hg1—O483.73 (17)C6—C7—C1129.9 (12)
Cl2—Hg1—O491.39 (17)C1—C8—C10120.4 (11)
O2—Hg1—O4121.1 (2)C1—C8—C9124.0 (11)
O3—Hg1—O461.1 (2)C10—C8—C9115.7 (11)
Cl1—Hg1—O1102.1 (2)N1—C9—C8177.1 (15)
Cl2—Hg1—O182.6 (2)N2—C10—C8177.7 (18)
O2—Hg1—O161.2 (2)C12—C11—S1107.0 (9)
O3—Hg1—O1119.2 (2)C12—C11—Hg177.7 (7)
O4—Hg1—O1173.9 (2)S1—C11—Hg153.8 (4)
Cl1—Hg1—S187.51 (11)O1—C12—C11108.7 (11)
Cl2—Hg1—S185.93 (11)O1—C12—Hg137.9 (5)
O2—Hg1—S1117.42 (18)C11—C12—Hg180.2 (7)
O3—Hg1—S1175.43 (18)O1—C13—C14108.9 (11)
O4—Hg1—S1120.48 (16)O1—C13—Hg151.3 (6)
O1—Hg1—S158.76 (18)C14—C13—Hg175.5 (7)
Cl3—Hg2—Cl4173.18 (14)O2—C14—C13110.1 (11)
Cl3—Hg2—O695.1 (2)O2—C14—Hg141.3 (5)
Cl4—Hg2—O691.6 (2)C13—C14—Hg180.6 (8)
Cl3—Hg2—O787.7 (2)O2—C15—C16109.0 (10)
Cl4—Hg2—O796.4 (2)O2—C15—Hg142.1 (5)
O6—Hg2—O765.1 (3)C16—C15—Hg174.3 (7)
Cl3—Hg2—O896.4 (2)O3—C16—C15109.0 (10)
Cl4—Hg2—O880.8 (2)O3—C16—Hg147.7 (5)
O6—Hg2—O8125.5 (3)C15—C16—Hg181.5 (7)
O7—Hg2—O862.3 (3)O3—C17—C18110.6 (9)
Cl3—Hg2—O584.36 (18)O3—C17—Hg142.2 (5)
Cl4—Hg2—O597.68 (18)C18—C17—Hg176.8 (6)
O6—Hg2—O561.1 (2)O4—C18—C17108.4 (10)
O7—Hg2—O5124.5 (2)O4—C18—Hg154.0 (5)
O8—Hg2—O5173.2 (2)C17—C18—Hg179.6 (6)
Cl3—Hg2—S392.71 (12)O4—C19—C20108.6 (9)
Cl4—Hg2—S382.94 (11)O4—C19—Hg152.5 (5)
O6—Hg2—S3117.36 (19)C20—C19—Hg198.3 (7)
O7—Hg2—S3177.4 (2)C19—C20—S2110.9 (8)
O8—Hg2—S3115.11 (19)C28—C21—C27119.4 (11)
O5—Hg2—S358.06 (16)C28—C21—C22119.3 (11)
C3—S1—C11105.2 (6)C27—C21—C22121.3 (11)
C3—S1—Hg197.6 (4)C23—C22—C21129.5 (11)
C11—S1—Hg1100.0 (4)C22—C23—C24130.5 (11)
C5—S2—C20104.7 (6)C22—C23—S3122.6 (9)
C5—S2—Hg162.7 (4)C24—C23—S3106.7 (9)
C20—S2—Hg142.2 (4)C22—C23—Hg2142.7 (8)
C23—S3—C31108.4 (6)C24—C23—Hg273.5 (7)
C23—S3—Hg2104.6 (4)S3—C23—Hg250.0 (3)
C31—S3—Hg2108.6 (4)C25—C24—C23129.8 (12)
C25—S4—C40105.3 (6)C25—C24—Hg2131.3 (8)
C25—S4—Hg263.1 (4)C23—C24—Hg285.4 (7)
C40—S4—Hg243.2 (4)C24—C25—C26124.0 (11)
C12—O1—C13112.7 (10)C24—C25—S4123.4 (10)
C12—O1—Hg1125.2 (7)C26—C25—S4112.6 (10)
C13—O1—Hg1106.8 (7)C27—C26—C25130.2 (12)
C15—O2—C14111.8 (9)C26—C27—C21134.0 (12)
C15—O2—Hg1117.0 (7)C21—C28—C30121.7 (12)
C14—O2—Hg1117.9 (7)C21—C28—C29123.4 (12)
C16—O3—C17113.7 (9)C30—C28—C29114.8 (12)
C16—O3—Hg1109.9 (7)N3—C29—C28175.7 (16)
C17—O3—Hg1117.1 (6)N4—C30—C28178.6 (16)
C19—O4—C18111.7 (8)C32—C31—S3105.8 (8)
C19—O4—Hg1105.1 (6)O5—C32—C31108.3 (10)
C18—O4—Hg1103.0 (6)O5—C32—Hg240.8 (5)
C33—O5—C32113.8 (9)C31—C32—Hg282.1 (6)
C33—O5—Hg2101.0 (7)O5—C33—C34108.6 (11)
C32—O5—Hg2121.7 (6)O5—C33—Hg256.6 (6)
C34—O6—C35112.0 (10)C34—C33—Hg273.5 (7)
C34—O6—Hg2118.7 (7)O6—C34—C33110.0 (10)
C35—O6—Hg2112.8 (8)O6—C34—Hg240.7 (5)
C36—O7—C37112.5 (10)C33—C34—Hg282.3 (7)
C36—O7—Hg2111.3 (7)O6—C35—C36108.7 (10)
C37—O7—Hg2114.3 (7)O6—C35—Hg244.6 (6)
C39—O8—C38114.6 (10)C36—C35—Hg277.8 (7)
C39—O8—Hg2108.6 (8)O7—C36—C35109.5 (12)
C38—O8—Hg2106.3 (7)O7—C36—Hg246.2 (6)
C8—C1—C2119.7 (11)C35—C36—Hg276.9 (7)
C8—C1—C7116.2 (11)O7—C37—C38107.9 (11)
C2—C1—C7124.1 (11)O7—C37—Hg243.8 (5)
C3—C2—C1130.4 (12)C38—C37—Hg281.0 (8)
C2—C3—C4129.9 (12)O8—C38—C37109.1 (11)
C2—C3—S1122.2 (10)O8—C38—Hg251.2 (6)
C4—C3—S1107.9 (9)C37—C38—Hg275.0 (7)
C2—C3—Hg1136.2 (8)O8—C39—C40107.7 (11)
C4—C3—Hg172.5 (7)O8—C39—Hg249.7 (6)
S1—C3—Hg155.8 (3)C40—C39—Hg2103.3 (8)
C5—C4—C3129.0 (12)C39—C40—S4111.4 (10)
Cl1—Hg1—S1—C3121.3 (4)Cl1—Hg1—C15—C1668.0 (7)
Cl2—Hg1—S1—C349.1 (4)Cl2—Hg1—C15—C16109.3 (7)
O2—Hg1—S1—C3151.1 (4)O2—Hg1—C15—C16144.6 (12)
O3—Hg1—S1—C368 (2)O3—Hg1—C15—C1628.1 (6)
O4—Hg1—S1—C340.1 (5)O4—Hg1—C15—C1616.4 (7)
O1—Hg1—S1—C3132.9 (5)O1—Hg1—C15—C16169.6 (8)
Cl1—Hg1—S1—C11131.7 (5)S1—Hg1—C15—C16158.7 (6)
Cl2—Hg1—S1—C1157.8 (5)C17—O3—C16—C15168.2 (10)
O2—Hg1—S1—C1144.2 (5)Hg1—O3—C16—C1558.2 (10)
O3—Hg1—S1—C1138 (2)C17—O3—C16—Hg1133.6 (10)
O4—Hg1—S1—C11147.0 (5)O2—C15—C16—O363.7 (13)
O1—Hg1—S1—C1125.9 (5)Hg1—C15—C16—O339.4 (8)
Cl1—Hg1—S2—C5119.1 (4)O2—C15—C16—Hg124.2 (8)
Cl2—Hg1—S2—C557.5 (4)Cl1—Hg1—C16—O3122.6 (7)
O2—Hg1—S2—C5176.3 (10)Cl2—Hg1—C16—O350.4 (8)
O3—Hg1—S2—C5144.7 (5)O2—Hg1—C16—O3143.4 (9)
O4—Hg1—S2—C5156.0 (5)O4—Hg1—C16—O337.9 (7)
O1—Hg1—S2—C516.4 (5)O1—Hg1—C16—O3136.2 (7)
S1—Hg1—S2—C530.6 (4)S1—Hg1—C16—O3168.2 (5)
Cl1—Hg1—S2—C2054.4 (6)Cl1—Hg1—C16—C15111.8 (7)
Cl2—Hg1—S2—C20129.0 (6)Cl2—Hg1—C16—C1575.2 (7)
O2—Hg1—S2—C2010.2 (11)O2—Hg1—C16—C1517.7 (6)
O3—Hg1—S2—C2041.8 (6)O3—Hg1—C16—C15125.7 (11)
O4—Hg1—S2—C2030.5 (6)O4—Hg1—C16—C15163.6 (7)
O1—Hg1—S2—C20157.1 (6)O1—Hg1—C16—C1510.5 (8)
S1—Hg1—S2—C20142.9 (6)S1—Hg1—C16—C1542.5 (11)
Cl3—Hg2—S3—C2353.1 (4)C16—O3—C17—C18169.0 (10)
Cl4—Hg2—S3—C23121.6 (4)Hg1—O3—C17—C1838.9 (11)
O6—Hg2—S3—C23150.2 (5)C16—O3—C17—Hg1130.1 (11)
O7—Hg2—S3—C2347 (4)Cl1—Hg1—C17—O3107.3 (7)
O8—Hg2—S3—C2345.3 (5)Cl2—Hg1—C17—O383.9 (7)
O5—Hg2—S3—C23134.7 (5)O2—Hg1—C17—O318.5 (7)
Cl3—Hg2—S3—C3162.5 (5)O4—Hg1—C17—O3173.6 (9)
Cl4—Hg2—S3—C31122.8 (5)O1—Hg1—C17—O33.0 (9)
O6—Hg2—S3—C3134.6 (5)S1—Hg1—C17—O3167.4 (5)
O7—Hg2—S3—C31162 (4)Cl1—Hg1—C17—C18109.8 (7)
O8—Hg2—S3—C31160.8 (5)Cl2—Hg1—C17—C1859.0 (7)
O5—Hg2—S3—C3119.2 (5)O2—Hg1—C17—C18161.4 (7)
Cl3—Hg2—S4—C2564.2 (5)O3—Hg1—C17—C18142.9 (12)
Cl4—Hg2—S4—C25113.5 (5)O4—Hg1—C17—C1830.7 (6)
O6—Hg2—S4—C25174.2 (13)O1—Hg1—C17—C18139.9 (6)
O7—Hg2—S4—C25151.1 (5)S1—Hg1—C17—C1824.5 (11)
O8—Hg2—S4—C25165.3 (5)C19—O4—C18—C17173.8 (9)
O5—Hg2—S4—C2517.0 (5)Hg1—O4—C18—C1761.5 (10)
S3—Hg2—S4—C2529.5 (4)C19—O4—C18—Hg1112.3 (9)
Cl3—Hg2—S4—C40129.4 (6)O3—C17—C18—O471.9 (12)
Cl4—Hg2—S4—C4052.9 (6)Hg1—C17—C18—O446.3 (7)
O6—Hg2—S4—C4019.4 (14)O3—C17—C18—Hg125.6 (8)
O7—Hg2—S4—C4042.6 (7)Cl1—Hg1—C18—O449.9 (6)
O8—Hg2—S4—C4028.3 (7)Cl2—Hg1—C18—O4118.5 (6)
O5—Hg2—S4—C40149.4 (7)O2—Hg1—C18—O4141.0 (6)
S3—Hg2—S4—C40136.8 (6)O3—Hg1—C18—O4140.6 (8)
Cl1—Hg1—O1—C1273.9 (9)O1—Hg1—C18—O4167.4 (5)
Cl2—Hg1—O1—C1295.4 (9)S1—Hg1—C18—O446.2 (8)
O2—Hg1—O1—C12155.9 (10)Cl1—Hg1—C18—C1772.1 (7)
O3—Hg1—O1—C12179.1 (9)Cl2—Hg1—C18—C17119.6 (7)
O4—Hg1—O1—C1290 (2)O2—Hg1—C18—C1719.0 (7)
S1—Hg1—O1—C125.6 (9)O3—Hg1—C18—C1718.7 (6)
Cl1—Hg1—O1—C1361.1 (8)O4—Hg1—C18—C17122.0 (11)
Cl2—Hg1—O1—C13129.6 (8)O1—Hg1—C18—C1770.6 (10)
O2—Hg1—O1—C1320.9 (8)S1—Hg1—C18—C17168.2 (5)
O3—Hg1—O1—C1344.1 (9)C18—O4—C19—C20162.8 (10)
O4—Hg1—O1—C13135 (2)Hg1—O4—C19—C2086.2 (9)
S1—Hg1—O1—C13140.6 (9)C18—O4—C19—Hg1111.0 (9)
Cl1—Hg1—O2—C15103.9 (8)Cl1—Hg1—C19—O466.8 (6)
Cl2—Hg1—O2—C1577.5 (8)Cl2—Hg1—C19—O4121.4 (6)
O3—Hg1—O2—C155.5 (7)O2—Hg1—C19—O424.7 (8)
O4—Hg1—O2—C1521.9 (8)O3—Hg1—C19—O429.8 (6)
O1—Hg1—O2—C15151.6 (8)O1—Hg1—C19—O4169.3 (5)
S1—Hg1—O2—C15169.4 (7)S1—Hg1—C19—O4154.8 (5)
Cl1—Hg1—O2—C14118.3 (8)Cl1—Hg1—C19—C2040.3 (6)
Cl2—Hg1—O2—C1460.3 (8)Cl2—Hg1—C19—C20131.4 (7)
O3—Hg1—O2—C14143.3 (9)O2—Hg1—C19—C20131.9 (6)
O4—Hg1—O2—C14159.7 (8)O3—Hg1—C19—C20137.0 (7)
O1—Hg1—O2—C1413.8 (8)O4—Hg1—C19—C20107.2 (9)
S1—Hg1—O2—C1431.6 (9)O1—Hg1—C19—C2083.6 (9)
Cl1—Hg1—O3—C1657.7 (7)S1—Hg1—C19—C2047.6 (7)
Cl2—Hg1—O3—C16131.7 (7)O4—C19—C20—S2167.4 (7)
O2—Hg1—O3—C1627.4 (7)Hg1—C19—C20—S2114.2 (6)
O4—Hg1—O3—C16136.6 (8)C5—S2—C20—C1973.4 (10)
O1—Hg1—O3—C1650.4 (8)Hg1—S2—C20—C1967.4 (8)
S1—Hg1—O3—C16112 (2)C28—C21—C22—C23171.9 (12)
Cl1—Hg1—O3—C1774.1 (7)C27—C21—C22—C238.0 (19)
Cl2—Hg1—O3—C1796.5 (7)C21—C22—C23—C241 (2)
O2—Hg1—O3—C17159.2 (8)C21—C22—C23—S3173.6 (9)
O4—Hg1—O3—C174.7 (7)C21—C22—C23—Hg2121.2 (13)
O1—Hg1—O3—C17177.8 (7)C31—S3—C23—C2218.4 (11)
S1—Hg1—O3—C17116 (2)Hg2—S3—C23—C22134.1 (9)
Cl1—Hg1—O4—C19112.5 (6)C31—S3—C23—C24166.0 (8)
Cl2—Hg1—O4—C1957.0 (6)Hg2—S3—C23—C2450.3 (8)
O2—Hg1—O4—C19162.5 (6)C31—S3—C23—Hg2115.7 (5)
O3—Hg1—O4—C19146.0 (6)Cl3—Hg2—C23—C2231.7 (13)
O1—Hg1—O4—C1952 (2)Cl4—Hg2—C23—C22151.7 (13)
S1—Hg1—O4—C1929.1 (6)O6—Hg2—C23—C2252.0 (14)
Cl1—Hg1—O4—C18130.5 (6)O7—Hg2—C23—C2290.6 (14)
Cl2—Hg1—O4—C1860.0 (6)O8—Hg2—C23—C22126.9 (13)
O2—Hg1—O4—C1845.5 (7)O5—Hg2—C23—C2255.3 (13)
O3—Hg1—O4—C1828.9 (6)S3—Hg2—C23—C2293.5 (14)
O1—Hg1—O4—C1865 (2)Cl3—Hg2—C23—C24105.1 (7)
S1—Hg1—O4—C18146.1 (6)Cl4—Hg2—C23—C2471.5 (7)
Cl3—Hg2—O5—C33121.4 (7)O6—Hg2—C23—C24171.2 (6)
Cl4—Hg2—O5—C3365.2 (7)O7—Hg2—C23—C2446.2 (10)
O6—Hg2—O5—C3322.4 (7)O8—Hg2—C23—C249.9 (7)
O7—Hg2—O5—C3338.0 (8)O5—Hg2—C23—C24167.9 (7)
O8—Hg2—O5—C33141.8 (19)S3—Hg2—C23—C24129.7 (9)
S3—Hg2—O5—C33141.9 (8)Cl3—Hg2—C23—S3125.2 (4)
Cl3—Hg2—O5—C32111.6 (8)Cl4—Hg2—C23—S358.2 (4)
Cl4—Hg2—O5—C3261.8 (8)O6—Hg2—C23—S341.5 (6)
O6—Hg2—O5—C32149.4 (8)O7—Hg2—C23—S3175.9 (4)
O7—Hg2—O5—C32165.0 (8)O8—Hg2—C23—S3139.6 (4)
O8—Hg2—O5—C3215 (2)O5—Hg2—C23—S338.2 (4)
S3—Hg2—O5—C3214.9 (7)C22—C23—C24—C254 (2)
Cl3—Hg2—O6—C3466.5 (8)S3—C23—C24—C25179.3 (11)
Cl4—Hg2—O6—C34112.1 (8)Hg2—C23—C24—C25142.7 (13)
O7—Hg2—O6—C34151.6 (9)C22—C23—C24—Hg2146.9 (12)
O8—Hg2—O6—C34168.1 (8)S3—C23—C24—Hg237.9 (6)
O5—Hg2—O6—C3414.2 (8)Cl3—Hg2—C24—C2570.2 (10)
S3—Hg2—O6—C3429.2 (9)Cl4—Hg2—C24—C25108.7 (10)
Cl3—Hg2—O6—C3567.4 (8)O6—Hg2—C24—C25158.1 (9)
Cl4—Hg2—O6—C35114.0 (8)O7—Hg2—C24—C2510.1 (12)
O7—Hg2—O6—C3517.7 (8)O8—Hg2—C24—C2528.1 (10)
O8—Hg2—O6—C3534.2 (9)O5—Hg2—C24—C25153.6 (10)
O5—Hg2—O6—C35148.1 (9)S3—Hg2—C24—C25171.3 (12)
S3—Hg2—O6—C35163.1 (8)Cl3—Hg2—C24—C2371.5 (7)
Cl3—Hg2—O7—C36113.1 (8)Cl4—Hg2—C24—C23109.5 (7)
Cl4—Hg2—O7—C3672.3 (8)O6—Hg2—C24—C2316.4 (11)
O6—Hg2—O7—C3616.5 (8)O7—Hg2—C24—C23151.8 (6)
O8—Hg2—O7—C36148.4 (9)O8—Hg2—C24—C23169.8 (7)
O5—Hg2—O7—C3631.6 (9)O5—Hg2—C24—C2311.9 (7)
S3—Hg2—O7—C36147 (4)S3—Hg2—C24—C2329.6 (6)
Cl3—Hg2—O7—C37118.0 (8)C23—C24—C25—C262 (2)
Cl4—Hg2—O7—C3756.6 (8)Hg2—C24—C25—C26128.1 (11)
O6—Hg2—O7—C37145.4 (9)C23—C24—C25—S4179.0 (10)
O8—Hg2—O7—C3719.5 (8)Hg2—C24—C25—S452.5 (14)
O5—Hg2—O7—C37160.4 (7)C40—S4—C25—C2418.7 (12)
S3—Hg2—O7—C3718 (5)Hg2—S4—C25—C2428.4 (9)
Cl3—Hg2—O8—C3956.6 (7)C40—S4—C25—C26161.8 (9)
Cl4—Hg2—O8—C39117.2 (7)Hg2—S4—C25—C26152.2 (10)
O6—Hg2—O8—C39157.4 (7)C24—C25—C26—C271 (2)
O7—Hg2—O8—C39140.6 (8)S4—C25—C26—C27178.4 (12)
O5—Hg2—O8—C3940 (2)C25—C26—C27—C214 (3)
S3—Hg2—O8—C3939.5 (8)C28—C21—C27—C26170.5 (14)
Cl3—Hg2—O8—C3867.2 (8)C22—C21—C27—C269 (2)
Cl4—Hg2—O8—C38119.1 (8)C27—C21—C28—C30177.2 (12)
O6—Hg2—O8—C3833.7 (9)C22—C21—C28—C302.7 (18)
O7—Hg2—O8—C3816.8 (8)C27—C21—C28—C290.2 (18)
O5—Hg2—O8—C38163.3 (18)C22—C21—C28—C29179.7 (11)
S3—Hg2—O8—C38163.2 (7)C21—C28—C29—N390 (23)
C8—C1—C2—C3178.8 (11)C30—C28—C29—N393 (23)
C7—C1—C2—C32.7 (19)C21—C28—C30—N434 (73)
C1—C2—C3—C42 (2)C29—C28—C30—N4144 (72)
C1—C2—C3—S1177.5 (9)C23—S3—C31—C32166.3 (8)
C1—C2—C3—Hg1110.2 (14)Hg2—S3—C31—C3253.1 (9)
C11—S1—C3—C224.6 (11)C33—O5—C32—C31173.6 (10)
Hg1—S1—C3—C2127.1 (9)Hg2—O5—C32—C3152.6 (12)
C11—S1—C3—C4155.6 (9)C33—O5—C32—Hg2121.1 (11)
Hg1—S1—C3—C453.0 (8)S3—C31—C32—O568.3 (11)
C11—S1—C3—Hg1102.5 (5)S3—C31—C32—Hg236.7 (6)
Cl1—Hg1—C3—C2163.3 (12)Cl3—Hg2—C32—O567.7 (8)
Cl2—Hg1—C3—C223.4 (11)Cl4—Hg2—C32—O5119.1 (8)
O2—Hg1—C3—C261.6 (13)O6—Hg2—C32—O527.3 (8)
O3—Hg1—C3—C268.3 (14)O7—Hg2—C32—O519.9 (10)
O4—Hg1—C3—C2111.4 (12)O8—Hg2—C32—O5175.8 (7)
O1—Hg1—C3—C263.0 (12)S3—Hg2—C32—O5160.7 (9)
S1—Hg1—C3—C2102.8 (13)Cl3—Hg2—C32—C3162.8 (7)
Cl1—Hg1—C3—C466.7 (7)Cl4—Hg2—C32—C31110.4 (7)
Cl2—Hg1—C3—C4106.7 (7)O6—Hg2—C32—C31157.7 (7)
O2—Hg1—C3—C4168.4 (6)O7—Hg2—C32—C31150.3 (6)
O3—Hg1—C3—C461.8 (9)O8—Hg2—C32—C3145.3 (11)
O4—Hg1—C3—C418.7 (7)O5—Hg2—C32—C31130.4 (12)
O1—Hg1—C3—C4166.9 (7)S3—Hg2—C32—C3130.2 (6)
S1—Hg1—C3—C4127.1 (9)C32—O5—C33—C34173.4 (10)
Cl1—Hg1—C3—S160.5 (4)Hg2—O5—C33—C3454.5 (10)
Cl2—Hg1—C3—S1126.2 (4)C32—O5—C33—Hg2132.0 (10)
O2—Hg1—C3—S141.2 (6)Cl3—Hg2—C33—O558.7 (7)
O3—Hg1—C3—S1171.1 (4)Cl4—Hg2—C33—O5115.8 (7)
O4—Hg1—C3—S1145.8 (4)O6—Hg2—C33—O5149.4 (9)
O1—Hg1—C3—S139.8 (4)O7—Hg2—C33—O5148.1 (7)
C2—C3—C4—C51 (2)O8—Hg2—C33—O5165.8 (7)
S1—C3—C4—C5178.5 (11)S3—Hg2—C33—O532.6 (7)
Hg1—C3—C4—C5137.7 (14)Cl3—Hg2—C33—C3467.7 (7)
C2—C3—C4—Hg1136.3 (12)Cl4—Hg2—C33—C34117.8 (7)
S1—C3—C4—Hg143.8 (6)O6—Hg2—C33—C3423.0 (7)
Cl1—Hg1—C4—C5106.1 (10)O7—Hg2—C33—C3421.7 (8)
Cl2—Hg1—C4—C571.3 (10)O8—Hg2—C33—C3467.7 (13)
O2—Hg1—C4—C5160.9 (9)O5—Hg2—C33—C34126.4 (12)
O3—Hg1—C4—C53.4 (12)S3—Hg2—C33—C34159.0 (8)
O4—Hg1—C4—C522.9 (10)C35—O6—C34—C33175.7 (11)
O1—Hg1—C4—C5151.2 (10)Hg2—O6—C34—C3350.1 (12)
S1—Hg1—C4—C5169.9 (12)C35—O6—C34—Hg2134.2 (12)
Cl1—Hg1—C4—C3115.6 (7)O5—C33—C34—O675.5 (13)
Cl2—Hg1—C4—C367.0 (6)Hg2—C33—C34—O630.3 (8)
O2—Hg1—C4—C322.6 (12)O5—C33—C34—Hg245.2 (9)
O3—Hg1—C4—C3141.6 (6)Cl3—Hg2—C34—O6113.8 (8)
O4—Hg1—C4—C3161.2 (7)Cl4—Hg2—C34—O669.7 (8)
O1—Hg1—C4—C313.0 (7)O7—Hg2—C34—O625.7 (8)
S1—Hg1—C4—C331.6 (6)O8—Hg2—C34—O617.3 (11)
C3—C4—C5—C65 (2)O5—Hg2—C34—O6161.0 (10)
Hg1—C4—C5—C6126.3 (11)S3—Hg2—C34—O6154.0 (8)
C3—C4—C5—S2177.1 (9)Cl3—Hg2—C34—C33112.9 (7)
Hg1—C4—C5—S255.7 (14)Cl4—Hg2—C34—C3363.6 (7)
C20—S2—C5—C426.9 (12)O6—Hg2—C34—C33133.3 (13)
Hg1—S2—C5—C431.4 (9)O7—Hg2—C34—C33159.1 (8)
C20—S2—C5—C6154.9 (8)O8—Hg2—C34—C33150.6 (7)
Hg1—S2—C5—C6150.4 (9)O5—Hg2—C34—C3327.7 (6)
C4—C5—C6—C77 (2)S3—Hg2—C34—C3320.6 (8)
S2—C5—C6—C7174.5 (11)C34—O6—C35—C36174.3 (11)
C5—C6—C7—C11 (2)Hg2—O6—C35—C3648.6 (13)
C8—C1—C7—C6176.9 (12)C34—O6—C35—Hg2137.0 (11)
C2—C1—C7—C64.6 (19)Cl3—Hg2—C35—O6112.8 (8)
C2—C1—C8—C101.8 (18)Cl4—Hg2—C35—O668.2 (8)
C7—C1—C8—C10179.6 (12)O7—Hg2—C35—O6156.5 (10)
C2—C1—C8—C9179.3 (11)O8—Hg2—C35—O6151.6 (7)
C7—C1—C8—C90.7 (17)O5—Hg2—C35—O627.9 (8)
C1—C8—C9—N1130 (31)S3—Hg2—C35—O623.0 (10)
C10—C8—C9—N151 (31)Cl3—Hg2—C35—C36113.9 (8)
C1—C8—C10—N2155 (48)Cl4—Hg2—C35—C3665.1 (8)
C9—C8—C10—N224 (49)O6—Hg2—C35—C36133.3 (13)
C3—S1—C11—C12160.8 (9)O7—Hg2—C35—C3623.2 (7)
Hg1—S1—C11—C1260.0 (10)O8—Hg2—C35—C3618.3 (9)
C3—S1—C11—Hg1100.8 (4)O5—Hg2—C35—C36161.3 (8)
Cl1—Hg1—C11—C1271.6 (8)S3—Hg2—C35—C36156.3 (6)
Cl2—Hg1—C11—C12120.2 (8)C37—O7—C36—C35177.4 (10)
O2—Hg1—C11—C1219.3 (8)Hg2—O7—C36—C3547.6 (12)
O3—Hg1—C11—C1263.7 (10)C37—O7—C36—Hg2129.8 (11)
O4—Hg1—C11—C12170.0 (7)O6—C35—C36—O765.9 (15)
O1—Hg1—C11—C1218.8 (7)Hg2—C35—C36—O733.2 (8)
S1—Hg1—C11—C12122.0 (11)O6—C35—C36—Hg232.6 (9)
Cl1—Hg1—C11—S150.4 (5)Cl3—Hg2—C36—O767.6 (8)
Cl2—Hg1—C11—S1117.8 (5)Cl4—Hg2—C36—O7108.7 (8)
O2—Hg1—C11—S1141.4 (4)O6—Hg2—C36—O7158.2 (10)
O3—Hg1—C11—S1174.3 (4)O8—Hg2—C36—O727.9 (8)
O4—Hg1—C11—S147.9 (7)O5—Hg2—C36—O7153.5 (7)
O1—Hg1—C11—S1140.9 (8)S3—Hg2—C36—O7176.0 (5)
C13—O1—C12—C11176.2 (11)Cl3—Hg2—C36—C3566.7 (8)
Hg1—O1—C12—C1143.4 (14)Cl4—Hg2—C36—C35116.9 (8)
C13—O1—C12—Hg1132.8 (14)O6—Hg2—C36—C3523.8 (7)
S1—C11—C12—O171.0 (13)O7—Hg2—C36—C35134.4 (13)
Hg1—C11—C12—O125.4 (8)O8—Hg2—C36—C35162.3 (8)
S1—C11—C12—Hg145.6 (7)O5—Hg2—C36—C3519.1 (9)
Cl1—Hg1—C12—O1108.9 (9)S3—Hg2—C36—C3549.7 (12)
Cl2—Hg1—C12—O182.7 (9)C36—O7—C37—C38176.9 (11)
O2—Hg1—C12—O121.6 (9)Hg2—O7—C37—C3854.8 (12)
O3—Hg1—C12—O11.1 (11)C36—O7—C37—Hg2128.3 (11)
O4—Hg1—C12—O1159.8 (8)Cl3—Hg2—C37—O763.0 (8)
S1—Hg1—C12—O1172.8 (11)Cl4—Hg2—C37—O7123.5 (8)
Cl1—Hg1—C12—C11112.5 (8)O6—Hg2—C37—O731.2 (8)
Cl2—Hg1—C12—C1156.0 (8)O8—Hg2—C37—O7153.8 (10)
O2—Hg1—C12—C11160.3 (8)O5—Hg2—C37—O728.5 (10)
O3—Hg1—C12—C11139.8 (7)S3—Hg2—C37—O7178.1 (5)
O4—Hg1—C12—C1121.1 (14)Cl3—Hg2—C37—C3865.1 (8)
O1—Hg1—C12—C11138.7 (14)Cl4—Hg2—C37—C38108.4 (8)
S1—Hg1—C12—C1134.1 (7)O6—Hg2—C37—C38159.3 (8)
C12—O1—C13—C14166.6 (11)O7—Hg2—C37—C38128.1 (12)
Hg1—O1—C13—C1452.2 (12)O8—Hg2—C37—C3825.7 (7)
C12—O1—C13—Hg1141.2 (11)O5—Hg2—C37—C38156.5 (7)
Cl1—Hg1—C13—O1121.1 (8)S3—Hg2—C37—C3850.0 (11)
Cl2—Hg1—C13—O150.2 (8)C39—O8—C38—C37170.9 (11)
O2—Hg1—C13—O1151.7 (11)Hg2—O8—C38—C3751.0 (11)
O3—Hg1—C13—O1141.5 (8)C39—O8—C38—Hg2120.0 (11)
O4—Hg1—C13—O1166.0 (7)O7—C37—C38—O873.8 (13)
S1—Hg1—C13—O133.9 (8)Hg2—C37—C38—O838.9 (9)
Cl1—Hg1—C13—C14109.4 (8)O7—C37—C38—Hg234.9 (8)
Cl2—Hg1—C13—C1479.3 (8)Cl3—Hg2—C38—O8113.5 (8)
O2—Hg1—C13—C1422.2 (7)Cl4—Hg2—C38—O859.7 (8)
O3—Hg1—C13—C1412.0 (9)O6—Hg2—C38—O8151.9 (7)
O4—Hg1—C13—C1436.4 (15)O7—Hg2—C38—O8157.1 (10)
O1—Hg1—C13—C14129.5 (13)O5—Hg2—C38—O8172.9 (8)
S1—Hg1—C13—C14163.4 (9)S3—Hg2—C38—O822.2 (10)
C15—O2—C14—C13172.8 (11)Cl3—Hg2—C38—C37116.0 (8)
Hg1—O2—C14—C1347.3 (13)Cl4—Hg2—C38—C3770.8 (8)
C15—O2—C14—Hg1139.8 (11)O6—Hg2—C38—C3721.4 (8)
O1—C13—C14—O269.0 (15)O7—Hg2—C38—C3726.6 (7)
Hg1—C13—C14—O229.5 (8)O8—Hg2—C38—C37130.5 (12)
O1—C13—C14—Hg139.5 (10)O5—Hg2—C38—C3756.6 (14)
Cl1—Hg1—C14—O263.0 (8)S3—Hg2—C38—C37152.7 (6)
Cl2—Hg1—C14—O2122.0 (8)C38—O8—C39—C40148.7 (11)
O3—Hg1—C14—O232.5 (8)Hg2—O8—C39—C4092.6 (10)
O4—Hg1—C14—O227.7 (11)C38—O8—C39—Hg2118.7 (11)
O1—Hg1—C14—O2161.5 (11)Cl3—Hg2—C39—O8123.6 (7)
S1—Hg1—C14—O2151.9 (8)Cl4—Hg2—C39—O861.4 (7)
Cl1—Hg1—C14—C1372.6 (8)O6—Hg2—C39—O832.8 (10)
Cl2—Hg1—C14—C13102.5 (8)O7—Hg2—C39—O834.9 (7)
O2—Hg1—C14—C13135.6 (14)O5—Hg2—C39—O8170.5 (6)
O3—Hg1—C14—C13168.1 (9)S3—Hg2—C39—O8144.5 (7)
O4—Hg1—C14—C13163.2 (7)Cl3—Hg2—C39—C40134.3 (8)
O1—Hg1—C14—C1325.9 (7)Cl4—Hg2—C39—C4040.7 (8)
S1—Hg1—C14—C1316.3 (8)O6—Hg2—C39—C40134.9 (7)
C14—O2—C15—C16176.4 (10)O7—Hg2—C39—C40137.0 (9)
Hg1—O2—C15—C1636.1 (12)O8—Hg2—C39—C40102.1 (12)
C14—O2—C15—Hg1140.2 (11)O5—Hg2—C39—C4068.4 (11)
Cl1—Hg1—C15—O276.6 (7)S3—Hg2—C39—C4042.4 (8)
Cl2—Hg1—C15—O2106.1 (7)O8—C39—C40—S4163.7 (8)
O3—Hg1—C15—O2172.7 (10)Hg2—C39—C40—S4112.2 (7)
O4—Hg1—C15—O2161.0 (7)C25—S4—C40—C3975.3 (10)
O1—Hg1—C15—O225.0 (7)Hg2—S4—C40—C3962.7 (8)
S1—Hg1—C15—O214.1 (9)
 

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