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In the crystal structure of the title compound, [Ag(C18H36S6O4)]·NO3, the asymmetric unit comprises two structurally independent, but conformationally similar, complexes, both of which have crystallographic 2/m symmetry. The nitrate counterions were modelled as rotationally disordered, with N atoms on 2/m special positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019561/su6047sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019561/su6047Isup2.hkl
Contains datablock I

CCDC reference: 225663

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in solvent or counterion
  • R factor = 0.050
  • wR factor = 0.123
  • Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O2 - H2O ... ?
Alert level C PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . O3 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... O3 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 30.00 Perc. PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O5 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O6 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O7 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O8 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 27 C1 -S1 -AG1 -S1 -125.90 0.20 1.555 1.555 1.555 5.655 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 C1 -S1 -AG1 -S1 125.89 0.17 6.555 1.555 1.555 5.655 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 41 C2 -S2 -AG1 -S2 -174.00100.00 1.555 1.555 1.555 5.655 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 42 C3 -S2 -AG1 -S2 84.00100.00 1.555 1.555 1.555 5.655 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 47 C6 -S3 -AG2 -S3 -54.10 0.20 1.555 1.555 1.555 5.656 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 48 C6 -S3 -AG2 -S3 54.10 0.30 6.555 1.555 1.555 5.656 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65 C7 -S4 -AG2 -S4 -168.00 8.00 1.555 1.555 1.555 5.656 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 66 C8 -S4 -AG2 -S4 -67.00 8.00 1.555 1.555 1.555 5.656 PLAT731_ALERT_1_C Bond Calc 0.91(5), Rep 0.912(19) ...... 2.63 su-Rat O1 -H1O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.89(4), Rep 0.889(19) ...... 2.11 su-Rat O2 -H2O 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(5), Rep 110(2) ...... 2.50 su-Rat C10 -O2 -H2O 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.91(5), Rep 0.912(19) ...... 2.63 su-Rat O1 -H1O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.91(5), Rep 0.912(19) ...... 2.63 su-Rat O1 -H1O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.889(19) ...... 2.11 su-Rat O2 -H2O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.889(19) ...... 2.11 su-Rat O2 -H2O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.889(19) ...... 2.11 su-Rat O2 -H2O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.889(19) ...... 2.11 su-Rat O2 -H2O 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) . 1.16 Ratio PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 N O3
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 28 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 14 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT and XPREP (Siemens, 1995); program(s) used to solve structure: SIR97 (Altomare, et al. 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Farrugia, 1997) WinGX32 (Farrugia, 1999); software used to prepare material for publication: enCIFer (CCDC, 2003).

(1,4,7,11,14,17-hexathia-9,9,19,19-tetrahydroxymethylcycloicosane)silver(I) nitrate top
Crystal data top
[Ag(C18H36O4S6)]NO3F(000) = 1400
Mr = 678.71Dx = 1.737 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yCell parameters from 943 reflections
a = 13.933 (7) Åθ = 3.0–28.1°
b = 19.401 (10) ŵ = 1.30 mm1
c = 11.851 (6) ÅT = 150 K
β = 125.907 (7)°Irregular, colourless
V = 2595 (2) Å30.43 × 0.34 × 0.25 mm
Z = 4
Data collection top
Bruker SMART 1000 CCD
diffractometer
3180 independent reflections
Radiation source: sealed tube3036 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
ω scansθmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1999)
h = 1817
Tmin = 0.585, Tmax = 0.723k = 2525
12618 measured reflectionsl = 1515
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)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H atoms treated by a mixture of independent and constrained refinement
S = 1.24 w = 1/[σ2(Fo2) + (0.0022P)2 + 34.9089P]
where P = (Fo2 + 2Fc2)/3
3180 reflections(Δ/σ)max < 0.001
181 parametersΔρmax = 0.85 e Å3
10 restraintsΔρmin = 0.95 e Å3
Special details top

Experimental. The crystal was coated in Exxon Paratone N hydrocarbon oil and mounted on a thin mohair fibre attached to a copper pin. Upon mounting on the diffractometer, the crystal was quenched to 150(K) under a cold nitrogen gas stream supplied by an Oxford Cryosystems Crystream and data were collected at this temperature. 209 standard reflections were obtained by recollecting the first 50 CCD frames at the end of data collection. They were then used for a decay correction, giving an overall decay of 0.28%.

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*/UeqOcc. (<1)
C10.2937 (4)0.0714 (2)0.0671 (5)0.0265 (9)
H1A0.33550.11120.12990.032*
H1B0.22900.05830.07460.032*
C20.2378 (4)0.0952 (3)0.0826 (5)0.0274 (10)
H2A0.18990.05690.14670.033*
H2B0.18320.13390.10410.033*
C30.4178 (4)0.1894 (2)0.0161 (4)0.0228 (9)
H3A0.46480.16740.10920.027*
H3B0.35800.21950.01090.027*
C40.50000.2335 (3)0.00000.0200 (11)
C50.4269 (4)0.2791 (2)0.1312 (5)0.0251 (9)
H5A0.37820.24930.21420.030*
H5B0.48150.30580.14220.030*
C60.2151 (4)0.0710 (2)0.3944 (5)0.0298 (10)
H6A0.13830.05770.37550.036*
H6B0.20000.11070.33360.036*
C70.2971 (5)0.0946 (3)0.5451 (6)0.0329 (11)
H7A0.25810.13280.55930.039*
H7B0.30750.05610.60610.039*
C80.3959 (4)0.1920 (2)0.4718 (5)0.0265 (9)
H8A0.33920.22250.47220.032*
H8B0.35420.17120.37790.032*
C90.50000.2354 (3)0.50000.0234 (12)
C100.4478 (4)0.2802 (2)0.3694 (5)0.0276 (10)
H10A0.37950.30650.35240.033*
H10B0.41830.24990.28790.033*
O10.3518 (3)0.32523 (19)0.1239 (4)0.0355 (8)
H1O0.392 (4)0.3655 (14)0.087 (7)0.053*
O20.5318 (3)0.32682 (19)0.3822 (4)0.0359 (8)
H2O0.525 (5)0.3675 (13)0.411 (7)0.054*
S10.39684 (14)0.00000.12978 (16)0.0224 (3)
S20.34177 (10)0.12242 (6)0.11692 (12)0.0246 (2)
S30.26683 (14)0.00000.34483 (17)0.0253 (3)
S40.44196 (11)0.12345 (6)0.59966 (12)0.0288 (3)
Ag10.50000.00000.00000.0376 (2)
Ag20.50000.00000.50000.0392 (2)
N10.00000.00000.00000.036 (2)
O30.0299 (11)0.00000.0881 (14)0.063 (4)0.50
O40.0148 (9)0.0556 (4)0.0310 (10)0.053 (3)0.50
N20.00000.00000.50000.0283 (17)
O50.00000.0630 (8)0.50000.059 (6)*0.30
O60.0304 (12)0.0340 (7)0.6063 (13)0.043 (3)*0.30
O70.1072 (18)0.00000.592 (4)0.078 (12)*0.20
O80.0567 (18)0.0552 (9)0.452 (2)0.040 (4)*0.20
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.027 (2)0.020 (2)0.038 (3)0.0016 (18)0.023 (2)0.0001 (19)
C20.019 (2)0.024 (2)0.034 (2)0.0015 (17)0.0129 (19)0.0004 (19)
C30.026 (2)0.024 (2)0.021 (2)0.0026 (17)0.0158 (18)0.0022 (17)
C40.021 (3)0.021 (3)0.020 (3)0.0000.013 (2)0.000
C50.029 (2)0.022 (2)0.024 (2)0.0023 (18)0.0158 (19)0.0033 (17)
C60.025 (2)0.021 (2)0.042 (3)0.0008 (18)0.019 (2)0.002 (2)
C70.048 (3)0.021 (2)0.044 (3)0.001 (2)0.035 (3)0.002 (2)
C80.024 (2)0.024 (2)0.023 (2)0.0006 (18)0.0090 (18)0.0058 (18)
C90.023 (3)0.020 (3)0.021 (3)0.0000.010 (2)0.000
C100.027 (2)0.024 (2)0.028 (2)0.0007 (18)0.0146 (19)0.0059 (18)
O10.0344 (19)0.0292 (19)0.040 (2)0.0062 (15)0.0205 (17)0.0030 (16)
O20.042 (2)0.0271 (18)0.047 (2)0.0048 (16)0.0315 (19)0.0007 (16)
S10.0218 (7)0.0208 (7)0.0228 (7)0.0000.0121 (6)0.000
S20.0256 (5)0.0240 (5)0.0220 (5)0.0025 (4)0.0127 (4)0.0009 (4)
S30.0237 (7)0.0297 (8)0.0239 (7)0.0000.0148 (6)0.000
S40.0342 (6)0.0239 (6)0.0222 (5)0.0016 (5)0.0132 (5)0.0024 (4)
Ag10.0300 (4)0.0558 (5)0.0356 (4)0.0000.0241 (4)0.000
Ag20.0229 (4)0.0498 (5)0.0432 (5)0.0000.0184 (4)0.000
N10.015 (4)0.031 (5)0.039 (5)0.0000.004 (4)0.000
O30.035 (7)0.100 (13)0.063 (9)0.0000.033 (7)0.000
O40.037 (5)0.031 (4)0.058 (7)0.012 (4)0.009 (4)0.002 (4)
N20.037 (5)0.024 (4)0.039 (5)0.0000.031 (4)0.000
Geometric parameters (Å, º) top
C1—C21.532 (7)O1—H1O0.912 (19)
C1—S11.812 (5)O2—H2O0.889 (19)
C1—H1A0.9900S1—C1iii1.812 (5)
C1—H1B0.9900S1—Ag12.6504 (18)
C2—S21.798 (5)S2—Ag12.9730 (16)
C2—H2A0.9900S3—C6iii1.805 (5)
C2—H2B0.9900S3—Ag22.632 (2)
C3—C41.529 (5)S4—Ag22.9842 (16)
C3—S21.826 (5)Ag1—S1iv2.6504 (19)
C3—H3A0.9900Ag1—S2iv2.9730 (16)
C3—H3B0.9900Ag1—S2i2.9730 (16)
C4—C3i1.529 (5)Ag1—S2iii2.9730 (16)
C4—C51.542 (5)Ag2—S3v2.632 (2)
C4—C5i1.542 (5)Ag2—S4iii2.9842 (16)
C5—O11.418 (6)Ag2—S4ii2.9842 (16)
C5—H5A0.9900Ag2—S4v2.9842 (16)
C5—H5B0.9900N1—O41.197 (7)
C6—C71.520 (7)N1—O4iii1.197 (7)
C6—S31.805 (5)N1—O4vi1.197 (7)
C6—H6A0.9900N1—O4vii1.197 (7)
C6—H6B0.9900N1—O3vi1.332 (11)
C7—S41.809 (5)N1—O31.332 (11)
C7—H7A0.9900N2—O51.222 (16)
C7—H7B0.9900N2—O5viii1.222 (16)
C8—C91.535 (6)N2—O71.229 (19)
C8—S41.826 (5)N2—O7viii1.229 (19)
C8—H8A0.9900N2—O81.252 (15)
C8—H8B0.9900N2—O8ix1.252 (15)
C9—C8ii1.535 (6)N2—O8viii1.252 (15)
C9—C101.536 (6)N2—O8iii1.252 (15)
C9—C10ii1.536 (6)N2—O61.256 (12)
C10—O21.415 (6)N2—O6iii1.256 (11)
C10—H10A0.9900N2—O6viii1.256 (11)
C10—H10B0.9900N2—O6ix1.256 (11)
C2—C1—S1116.6 (3)C10—O2—H2O110 (2)
C2—C1—H1A108.2C1—S1—C1iii99.7 (3)
S1—C1—H1A108.2C1—S1—Ag1109.37 (16)
C2—C1—H1B108.2C1iii—S1—Ag1109.37 (16)
S1—C1—H1B108.2C2—S2—C398.7 (2)
H1A—C1—H1B107.3C2—S2—Ag197.77 (16)
C1—C2—S2114.9 (3)C3—S2—Ag1105.64 (16)
C1—C2—H2A108.5C6—S3—C6iii99.5 (3)
S2—C2—H2A108.5C6—S3—Ag2109.72 (17)
C1—C2—H2B108.5C6iii—S3—Ag2109.72 (17)
S2—C2—H2B108.5C7—S4—C898.8 (2)
H2A—C2—H2B107.5C7—S4—Ag296.61 (16)
C4—C3—S2112.9 (3)C8—S4—Ag2107.51 (17)
C4—C3—H3A109.0S1—Ag1—S1iv180.00 (4)
S2—C3—H3A109.0S1—Ag1—S276.36 (4)
C4—C3—H3B109.0S1iv—Ag1—S2103.64 (4)
S2—C3—H3B109.0S1—Ag1—S2iv103.64 (4)
H3A—C3—H3B107.8S1iv—Ag1—S2iv76.36 (4)
C3—C4—C3i111.8 (5)S2—Ag1—S2iv180.00 (9)
C3—C4—C5110.3 (2)S1—Ag1—S2i103.64 (4)
C3i—C4—C5107.2 (2)S1iv—Ag1—S2i76.36 (4)
C3—C4—C5i107.2 (2)S2—Ag1—S2i73.95 (6)
C3i—C4—C5i110.3 (2)S2iv—Ag1—S2i106.05 (6)
C5—C4—C5i110.0 (5)S1—Ag1—S2iii76.36 (4)
O1—C5—C4112.0 (4)S1iv—Ag1—S2iii103.64 (4)
O1—C5—H5A109.2S2—Ag1—S2iii106.05 (6)
C4—C5—H5A109.2S2iv—Ag1—S2iii73.95 (6)
O1—C5—H5B109.2S2i—Ag1—S2iii180.00 (6)
C4—C5—H5B109.2S3—Ag2—S3v180.00 (5)
H5A—C5—H5B107.9S3—Ag2—S4iii76.50 (4)
C7—C6—S3116.4 (3)S3v—Ag2—S4iii103.50 (4)
C7—C6—H6A108.2S3—Ag2—S476.50 (4)
S3—C6—H6A108.2S3v—Ag2—S4103.50 (4)
C7—C6—H6B108.2S4iii—Ag2—S4106.75 (6)
S3—C6—H6B108.2S3—Ag2—S4ii103.50 (4)
H6A—C6—H6B107.3S3v—Ag2—S4ii76.50 (4)
C6—C7—S4115.2 (3)S4iii—Ag2—S4ii180.0
C6—C7—H7A108.5S4—Ag2—S4ii73.25 (6)
S4—C7—H7A108.5S3—Ag2—S4v103.50 (4)
C6—C7—H7B108.5S3v—Ag2—S4v76.50 (4)
S4—C7—H7B108.5S4iii—Ag2—S4v73.25 (6)
H7A—C7—H7B107.5S4—Ag2—S4v180.0
C9—C8—S4113.0 (3)S4ii—Ag2—S4v106.75 (6)
C9—C8—H8A109.0O4—N1—O4iii128.9 (9)
S4—C8—H8A109.0O4vi—N1—O4vii128.9 (9)
C9—C8—H8B109.0O4—N1—O3vi115.5 (5)
S4—C8—H8B109.0O4iii—N1—O3vi115.5 (5)
H8A—C8—H8B107.8O4vi—N1—O3115.5 (5)
C8ii—C9—C8113.4 (5)O4vii—N1—O3115.5 (5)
C8ii—C9—C10111.0 (3)O7—N2—O8121.3 (10)
C8—C9—C10105.2 (2)O7viii—N2—O8ix121.3 (10)
C8ii—C9—C10ii105.2 (2)O7viii—N2—O8viii121.3 (10)
C8—C9—C10ii111.0 (3)O8ix—N2—O8viii117 (2)
C10—C9—C10ii111.1 (5)O7—N2—O8iii121.3 (10)
O2—C10—C9112.4 (4)O8—N2—O8iii117 (2)
O2—C10—H10A109.1O5—N2—O6121.7 (6)
C9—C10—H10A109.1O5viii—N2—O6iii121.7 (6)
O2—C10—H10B109.1O5viii—N2—O6viii121.7 (6)
C9—C10—H10B109.1O6iii—N2—O6viii116.5 (13)
H10A—C10—H10B107.9O5—N2—O6ix121.7 (6)
C5—O1—H1O108 (2)O6—N2—O6ix116.5 (13)
S1—C1—C2—S258.7 (4)C1iii—S1—Ag1—S2i178.82 (17)
S2—C3—C4—C3i49.74 (19)C1—S1—Ag1—S2iii109.41 (18)
S2—C3—C4—C569.4 (4)C1iii—S1—Ag1—S2iii1.18 (17)
S2—C3—C4—C5i170.7 (3)C2—S2—Ag1—S123.63 (16)
C3—C4—C5—O161.3 (5)C3—S2—Ag1—S177.68 (15)
C3i—C4—C5—O1176.8 (4)C2—S2—Ag1—S1iv156.37 (16)
C5i—C4—C5—O156.8 (3)C3—S2—Ag1—S1iv102.32 (15)
S3—C6—C7—S459.5 (5)C2—S2—Ag1—S2iv174 (100)
S4—C8—C9—C8ii48.2 (2)C3—S2—Ag1—S2iv84 (100)
S4—C8—C9—C10169.7 (3)C2—S2—Ag1—S2i132.43 (17)
S4—C8—C9—C10ii70.1 (5)C3—S2—Ag1—S2i31.12 (14)
C8ii—C9—C10—O260.5 (5)C2—S2—Ag1—S2iii47.57 (17)
C8—C9—C10—O2176.4 (4)C3—S2—Ag1—S2iii148.88 (14)
C10ii—C9—C10—O256.2 (3)C6—S3—Ag2—S3v54.1 (2)
C2—C1—S1—C1iii86.0 (4)C6iii—S3—Ag2—S3v54.1 (3)
C2—C1—S1—Ag128.7 (4)C6—S3—Ag2—S4iii109.77 (19)
C1—C2—S2—C356.7 (4)C6iii—S3—Ag2—S4iii1.48 (18)
C1—C2—S2—Ag150.5 (3)C6—S3—Ag2—S41.48 (18)
C4—C3—S2—C2169.6 (3)C6iii—S3—Ag2—S4109.77 (19)
C4—C3—S2—Ag189.8 (3)C6—S3—Ag2—S4ii70.23 (19)
C7—C6—S3—C6iii86.3 (4)C6iii—S3—Ag2—S4ii178.52 (18)
C7—C6—S3—Ag228.7 (4)C6—S3—Ag2—S4v178.52 (18)
C6—C7—S4—C857.8 (4)C6iii—S3—Ag2—S4v70.23 (19)
C6—C7—S4—Ag251.1 (4)C7—S4—Ag2—S323.77 (18)
C9—C8—S4—C7172.3 (3)C8—S4—Ag2—S377.62 (16)
C9—C8—S4—Ag287.9 (3)C7—S4—Ag2—S3v156.23 (18)
C1—S1—Ag1—S1iv125.9 (2)C8—S4—Ag2—S3v102.38 (16)
C1iii—S1—Ag1—S1iv125.89 (17)C7—S4—Ag2—S4iii47.39 (18)
C1—S1—Ag1—S21.18 (17)C8—S4—Ag2—S4iii148.78 (15)
C1iii—S1—Ag1—S2109.41 (18)C7—S4—Ag2—S4ii132.61 (18)
C1—S1—Ag1—S2iv178.82 (17)C8—S4—Ag2—S4ii31.22 (15)
C1iii—S1—Ag1—S2iv70.59 (18)C7—S4—Ag2—S4v168 (8)
C1—S1—Ag1—S2i70.59 (18)C8—S4—Ag2—S4v67 (8)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y, z+1; (iii) x, y, z; (iv) x+1, y, z; (v) x+1, y, z+1; (vi) x, y, z; (vii) x, y, z; (viii) x, y, z1; (ix) x, y, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O4x0.91 (2)1.96 (3)2.857 (9)167 (6)
O1—H1O···O4xi0.91 (2)2.09 (3)2.963 (10)160 (4)
O2—H2O···O5xii0.89 (2)1.86 (3)2.728 (13)164 (4)
O2—H2O···O6xiii0.89 (2)2.02 (4)2.862 (14)157 (6)
O2—H2O···O8xii0.89 (2)2.06 (4)2.905 (19)159 (6)
O2—H2O···O8xiv0.89 (2)2.10 (3)2.94 (2)157 (3)
Symmetry codes: (x) x+1/2, y1/2, z; (xi) x+1/2, y1/2, z; (xii) x+1/2, y1/2, z+1; (xiii) x+1/2, y1/2, z+1; (xiv) x+1/2, y1/2, z.
 

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