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The Cd atom in the title compound, [Cd(H2O)6](C10H15O4S)2, shows octahedral coordination. The cation is linked to the two anions by extensive hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015940/bt6309sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015940/bt6309Isup2.hkl
Contains datablock I

CCDC reference: 221705

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.044
  • wR factor = 0.116
  • Data-to-parameter ratio = 14.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
PLAT_731 Alert B Bond Calc 0.86(7), Rep 0.850(10) ...... 7.00 su-Rat O1W -H1W1 1.555 1.555 PLAT_731 Alert B Bond Calc 0.86(6), Rep 0.850(10) ...... 6.00 su-Rat O1W -H1W2 1.555 1.555 PLAT_731 Alert B Bond Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Rat O2W -H2W1 1.555 1.555 PLAT_731 Alert B Bond Calc 0.85(7), Rep 0.850(10) ...... 7.00 su-Rat O2W -H2W2 1.555 1.555 PLAT_731 Alert B Bond Calc 0.86(5), Rep 0.850(10) ...... 5.00 su-Rat O3W -H3W1 1.555 1.555 PLAT_731 Alert B Bond Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O4W -H4W1 1.555 1.555 PLAT_731 Alert B Bond Calc 0.85(5), Rep 0.850(10) ...... 5.00 su-Rat O5W -H5W2 1.555 1.555 PLAT_735 Alert B D-H Calc 0.86(7), Rep 0.850(10) ...... 7.00 su-Rat O1W -H1W1 1.555 1.555 PLAT_735 Alert B D-H Calc 0.86(6), Rep 0.850(10) ...... 6.00 su-Rat O1W -H1W2 1.555 1.555 PLAT_735 Alert B D-H Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Rat O2W -H2W1 1.555 1.555 PLAT_735 Alert B D-H Calc 0.85(7), Rep 0.850(10) ...... 7.00 su-Rat O2W -H2W2 1.555 1.555 PLAT_735 Alert B D-H Calc 0.86(5), Rep 0.850(10) ...... 5.00 su-Rat O3W -H3W1 1.555 1.555 PLAT_735 Alert B D-H Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O4W -H4W1 1.555 1.555 PLAT_735 Alert B D-H Calc 0.85(5), Rep 0.850(10) ...... 5.00 su-Rat O5W -H5W2 1.555 1.555
Yellow Alert Alert Level C:
PLAT_731 Alert C Bond Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat O5W -H5W1 1.555 1.555 PLAT_731 Alert C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O6W -H6W1 1.555 1.555 PLAT_731 Alert C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Rat O6W -H6W2 1.555 1.555 PLAT_732 Alert C Angle Calc 108(6), Rep 109(2) ...... 3.00 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 110(7), Rep 110(2) ...... 3.50 su-Rat H2W1 -O2W -H2W2 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 109(5), Rep 109(2) ...... 2.50 su-Rat H3W1 -O3W -H3W2 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 110(5), Rep 109(2) ...... 2.50 su-Rat H4W1 -O4W -H4W2 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 109(5), Rep 109(2) ...... 2.50 su-Rat H5W1 -O5W -H5W2 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 111(5), Rep 110(2) ...... 2.50 su-Rat H6W1 -O6W -H6W2 1.555 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O4W -H4W2 1.555 1.555 PLAT_735 Alert C D-H Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat O5W -H5W1 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O6W -H6W1 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Rat O6W -H6W2 1.555 1.555 PLAT_736 Alert C H...A Calc 1.98(5), Rep 1.98(2) ...... 2.50 su-Rat H4W1 -O7 1.555 1.555 PLAT_736 Alert C H...A Calc 2.03(5), Rep 2.03(2) ...... 2.50 su-Rat H5W2 -O3 1.555 2.655 PLAT_736 Alert C H...A Calc 1.98(5), Rep 1.98(2) ...... 2.50 su-Rat H6W1 -O2 1.555 1.555 PLAT_736 Alert C H...A Calc 1.96(4), Rep 1.960(10) ...... 4.00 su-Rat H6W2 -O5 1.555 2.545 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.10 From the CIF: _reflns_number_total 5451 Count of symmetry unique reflns 3514 Completeness (_total/calc) 155.12% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1937 Fraction of Friedel pairs measured 0.551 Are heavy atom types Z>Si present yes Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
14 Alert Level B = Potential problem
17 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); 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.

Hexaaquacadmium(II) di-{(S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1- methanesulfonate} top
Crystal data top
[Cd(H2O)6](C10H15O4S)2F(000) = 708
Mr = 683.06Dx = 1.540 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 11.775 (2) ÅCell parameters from 963 reflections
b = 7.1711 (9) Åθ = 2.8–27.1°
c = 17.488 (2) ŵ = 0.94 mm1
β = 93.914 (2)°T = 298 K
V = 1473.3 (3) Å3Parallelepiped, colorless
Z = 20.50 × 0.29 × 0.21 mm
Data collection top
Bruker AXS area-detector
diffractometer
5451 independent reflections
Radiation source: fine-focus sealed tube4624 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
φ and ω scansθmax = 27.1°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS: Sheldrick, 1996)
h = 1215
Tmin = 0.650, Tmax = 0.826k = 98
8977 measured reflectionsl = 2222
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)] = 0.044H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.116 w = 1/[σ2(Fo2) + (0.0631P)2 + 0.1284P]
where P = (Fo2 + 2Fc2)/3
S = 1.24(Δ/σ)max = 0.001
5451 reflectionsΔρmax = 0.56 e Å3
370 parametersΔρmin = 2.12 e Å3
19 restraintsAbsolute structure: Flack (1983), 1973 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.25848 (2)0.49999 (7)0.00558 (1)0.0406 (1)
S10.41718 (7)0.0031 (3)0.17266 (4)0.0343 (2)
S20.09132 (7)0.9995 (3)0.15730 (5)0.0366 (2)
O10.4791 (4)0.1647 (7)0.1475 (3)0.047 (1)
O20.2996 (2)0.002 (1)0.1421 (2)0.050 (1)
O30.4760 (4)0.1697 (7)0.1599 (3)0.046 (1)
O40.3815 (3)0.0717 (7)0.4291 (2)0.082 (2)
O50.0343 (4)0.8295 (7)0.1348 (3)0.051 (1)
O60.0342 (4)1.1653 (7)0.1320 (3)0.048 (1)
O70.2124 (2)1.001 (1)0.1344 (2)0.051 (1)
O80.0352 (4)0.7619 (7)0.3859 (3)0.074 (1)
O1w0.3851 (4)0.497 (1)0.1074 (3)0.101 (2)
O2w0.1261 (4)0.497 (1)0.0911 (3)0.101 (2)
O3w0.1653 (5)0.7338 (8)0.0624 (3)0.065 (2)
O4w0.3498 (5)0.7421 (7)0.0481 (3)0.055 (1)
O5w0.3520 (5)0.2724 (8)0.0547 (3)0.059 (1)
O6w0.1644 (5)0.2645 (8)0.0594 (3)0.056 (1)
C10.4071 (3)0.0305 (8)0.2730 (2)0.041 (1)
C20.5082 (3)0.009 (1)0.3289 (2)0.034 (1)
C30.5445 (4)0.2167 (7)0.3400 (3)0.043 (1)
C40.6589 (4)0.2087 (8)0.3877 (3)0.053 (1)
C50.4778 (4)0.0447 (8)0.4096 (3)0.051 (1)
C60.5860 (4)0.0573 (9)0.4598 (3)0.063 (2)
C70.6736 (3)0.003 (1)0.4034 (2)0.050 (1)
C80.6254 (3)0.0905 (7)0.3265 (2)0.038 (1)
C90.6974 (4)0.0377 (8)0.2598 (3)0.050 (1)
C100.6162 (5)0.3008 (8)0.3300 (4)0.064 (2)
C110.0843 (3)1.002 (1)0.2587 (2)0.046 (1)
C120.0318 (3)1.006 (1)0.3034 (2)0.039 (1)
C130.1384 (4)0.9383 (7)0.2634 (3)0.047 (1)
C140.2400 (3)1.015 (1)0.3163 (3)0.056 (1)
C150.1811 (4)1.1047 (8)0.3818 (3)0.050 (1)
C160.1304 (5)0.9452 (8)0.4277 (3)0.067 (2)
C170.0326 (5)0.8832 (8)0.3743 (3)0.055 (1)
C180.0742 (4)1.1935 (7)0.3415 (3)0.042 (1)
C190.0989 (5)1.3497 (8)0.2850 (3)0.055 (1)
C200.0066 (5)1.276 (1)0.3969 (4)0.061 (2)
H1w10.411 (6)0.401 (7)0.132 (5)0.121*
H1w20.439 (5)0.577 (8)0.107 (5)0.121*
H2w10.099 (7)0.411 (8)0.120 (4)0.121*
H2w20.083 (7)0.592 (8)0.095 (5)0.121*
H3w10.207 (4)0.78 (1)0.100 (2)0.079*
H3w20.096 (1)0.74 (1)0.073 (3)0.079*
H4w10.305 (4)0.812 (8)0.076 (3)0.066*
H4w20.417 (2)0.750 (9)0.063 (3)0.066*
H5w10.322 (5)0.170 (5)0.071 (3)0.071*
H5w20.397 (4)0.312 (8)0.087 (3)0.071*
H6w10.199 (4)0.169 (5)0.078 (3)0.067*
H6w20.106 (3)0.287 (8)0.083 (3)0.059*
H1a0.38400.15820.28150.049*
H1b0.34530.04860.28740.049*
H3a0.48840.28520.36690.052*
H3b0.55320.27620.29090.052*
H4a0.72020.25710.35920.063*
H4b0.65590.27830.43510.063*
H6a0.58610.02920.50250.075*
H6b0.59900.18270.47920.075*
H70.75170.04020.41910.060*
H9a0.76750.10630.26400.060*
H9b0.65620.06720.21210.060*
H9c0.71340.09360.26170.060*
H10a0.69060.35490.32860.076*
H10b0.58350.33640.37670.076*
H10c0.56850.34460.28700.076*
H11a0.12641.11050.27420.055*
H11b0.12460.89310.27520.055*
H13a0.13940.98920.21200.056*
H13b0.14070.80330.26050.056*
H14a0.29020.91490.33480.067*
H14b0.28371.10600.28960.067*
H150.22901.19170.41290.059*
H16a0.18510.84550.43770.080*
H16b0.10450.98970.47600.080*
H19a0.12441.45890.31300.066*
H19b0.03081.37850.25400.066*
H19C0.15701.30960.25270.066*
H20a0.02461.39000.41790.074*
H20b0.01651.18890.43770.074*
H20c0.07891.30040.37020.074*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0449 (2)0.0360 (2)0.0408 (2)0.0003 (3)0.0020 (1)0.0002 (3)
S10.0341 (4)0.0311 (5)0.0372 (4)0.0028 (9)0.0011 (3)0.0002 (9)
S20.0331 (4)0.0344 (5)0.0416 (4)0.001 (1)0.0021 (3)0.001 (1)
O10.048 (3)0.040 (2)0.053 (2)0.001 (2)0.006 (2)0.013 (2)
O20.039 (1)0.055 (2)0.054 (1)0.002 (3)0.011 (1)0.004 (3)
O30.049 (3)0.041 (2)0.047 (2)0.005 (2)0.004 (2)0.008 (2)
O40.052 (2)0.136 (5)0.058 (2)0.006 (2)0.019 (2)0.020 (2)
O50.048 (3)0.049 (3)0.057 (3)0.001 (2)0.003 (2)0.015 (2)
O60.044 (3)0.039 (3)0.061 (3)0.004 (2)0.001 (2)0.010 (2)
O70.037 (1)0.053 (2)0.061 (2)0.001 (3)0.009 (1)0.001 (3)
O80.089 (3)0.067 (3)0.067 (3)0.028 (3)0.001 (2)0.022 (2)
O1w0.125 (4)0.039 (2)0.125 (3)0.005 (5)0.083 (3)0.003 (4)
O2w0.125 (3)0.041 (2)0.125 (3)0.005 (5)0.084 (3)0.003 (5)
O3w0.058 (3)0.053 (3)0.087 (4)0.004 (3)0.027 (3)0.030 (3)
O4w0.053 (3)0.044 (3)0.071 (3)0.001 (2)0.020 (2)0.015 (2)
O5w0.058 (3)0.048 (3)0.074 (3)0.008 (3)0.023 (3)0.011 (2)
O6w0.052 (3)0.049 (3)0.068 (3)0.003 (3)0.010 (2)0.010 (2)
C10.034 (2)0.047 (4)0.042 (2)0.000 (2)0.005 (2)0.004 (2)
C20.036 (2)0.033 (2)0.035 (2)0.001 (3)0.003 (1)0.006 (3)
C30.049 (3)0.036 (3)0.044 (2)0.002 (2)0.001 (2)0.004 (2)
C40.052 (3)0.053 (3)0.052 (3)0.006 (2)0.008 (2)0.011 (2)
C50.051 (3)0.058 (4)0.044 (2)0.004 (2)0.008 (2)0.009 (2)
C60.065 (3)0.082 (5)0.040 (2)0.003 (3)0.003 (2)0.012 (2)
C70.042 (2)0.063 (3)0.043 (2)0.003 (4)0.005 (2)0.005 (4)
C80.033 (2)0.039 (2)0.041 (2)0.003 (2)0.002 (2)0.002 (2)
C90.036 (2)0.062 (4)0.053 (2)0.009 (2)0.005 (2)0.004 (2)
C100.063 (3)0.046 (3)0.080 (4)0.019 (3)0.005 (3)0.001 (3)
C110.037 (2)0.057 (3)0.042 (2)0.006 (4)0.004 (1)0.003 (4)
C120.038 (2)0.042 (2)0.038 (2)0.001 (4)0.000 (1)0.002 (3)
C130.038 (2)0.048 (3)0.055 (3)0.006 (2)0.001 (2)0.011 (2)
C140.036 (2)0.064 (3)0.066 (2)0.012 (3)0.007 (2)0.006 (4)
C150.047 (3)0.052 (3)0.048 (3)0.001 (2)0.010 (2)0.009 (2)
C160.079 (4)0.066 (5)0.052 (3)0.006 (3)0.018 (3)0.012 (2)
C170.065 (3)0.049 (3)0.049 (3)0.006 (3)0.000 (2)0.004 (2)
C180.036 (2)0.043 (3)0.046 (2)0.003 (2)0.002 (2)0.009 (2)
C190.059 (3)0.040 (3)0.066 (3)0.014 (2)0.004 (2)0.002 (2)
C200.060 (3)0.063 (4)0.062 (3)0.007 (3)0.010 (3)0.025 (3)
Geometric parameters (Å, º) top
Cd1—O1w2.244 (3)O2w—H2w10.85 (1)
Cd1—O2w2.221 (3)O2w—H2w20.85 (1)
Cd1—O3w2.270 (5)O3w—H3w10.85 (1)
Cd1—O4w2.278 (5)O3w—H3w20.85 (1)
Cd1—O5w2.268 (6)O4w—H4w10.86 (1)
Cd1—O6w2.259 (6)O4w—H4w20.85 (1)
S1—O11.453 (5)O5w—H5w10.86 (1)
S1—O21.450 (2)O5w—H5w20.85 (1)
S1—O31.445 (5)O6w—H6w10.85 (1)
S1—C11.777 (4)O6w—H6w20.85 (1)
S2—O51.459 (6)C1—H1a0.97
S2—O61.450 (5)C1—H1b0.97
S2—O71.454 (3)C3—H3a0.97
S2—C111.769 (4)C3—H3b0.97
O4—C51.221 (6)C4—H4a0.97
O8—C171.206 (7)C4—H4b0.97
C1—C21.514 (5)C6—H6a0.97
C2—C51.529 (6)C6—H6b0.97
C2—C81.556 (6)C7—H70.98
C2—C31.559 (9)C9—H9a0.96
C3—C41.537 (6)C9—H9b0.96
C4—C71.55 (1)C9—H9c0.96
C5—C61.500 (7)C10—H10a0.96
C6—C71.526 (7)C10—H10b0.96
C7—C81.557 (6)C10—H10c0.96
C8—C101.514 (7)C11—H11a0.97
C8—C91.535 (6)C11—H11b0.97
C11—C121.528 (5)C13—H13a0.97
C12—C171.519 (7)C13—H13b0.97
C12—C131.557 (6)C14—H14a0.97
C12—C181.568 (8)C14—H14b0.97
C13—C141.562 (6)C15—H150.98
C14—C151.522 (7)C16—H16a0.97
C15—C181.538 (6)C16—H16b0.97
C15—C161.541 (7)C19—H19a0.96
C16—C171.501 (7)C19—H19b0.96
C18—C201.523 (7)C19—H19c0.96
C18—C191.535 (7)C20—H20a0.96
O1w—H1w10.85 (1)C20—H20b0.96
O1w—H1w20.85 (1)C20—H20c0.96
O1w—Cd1—O2w176.8 (2)Cd1—O4w—H4w1113 (4)
O1w—Cd1—O3w88.6 (3)Cd1—O4w—H4w2131 (4)
O1w—Cd1—O4w91.6 (2)H4w1—O4w—H4w2109 (2)
O1w—Cd1—O5w92.5 (2)Cd1—O5w—H5w1125 (4)
O1w—Cd1—O6w88.8 (2)Cd1—O5w—H5w2115 (4)
O2w—Cd1—O3w90.3 (3)H5w1—O5w—H5w2109 (2)
O2w—Cd1—O4w91.2 (2)Cd1—O6w—H6w1122 (4)
O2w—Cd1—O5w88.7 (3)Cd1—O6w—H6w2120 (4)
O2w—Cd1—O6w88.3 (2)H6w1—O6w—H6w2110 (2)
O3w—Cd1—O4w82.7 (3)C2—C1—H1a107.1
O3w—Cd1—O5w178.1 (3)S1—C1—H1a107.1
O3w—Cd1—O6w96.0 (1)C2—C1—H1b107.1
O4w—Cd1—O5w95.7 (1)S1—C1—H1b107.1
O4w—Cd1—O6w178.6 (2)H1a—C1—H1b106.8
O5w—Cd1—O6w85.6 (3)C4—C3—H3a110.8
O3—S1—O2113.3 (4)C2—C3—H3a110.8
O3—S1—O1112.4 (2)C4—C3—H3b110.8
O2—S1—O1112.2 (3)C2—C3—H3b110.8
O3—S1—C1108.2 (3)H3a—C3—H3b108.9
O2—S1—C1103.8 (2)C3—C4—H4a111.3
O1—S1—C1106.2 (3)C7—C4—H4a111.3
O6—S2—O7112.1 (3)C3—C4—H4b111.3
O6—S2—O5111.8 (2)C7—C4—H4b111.3
O7—S2—O5113.2 (3)H4a—C4—H4b109.2
O6—S2—C11107.8 (3)C5—C6—H6a111.6
O7—S2—C11104.7 (2)C7—C6—H6a111.6
O5—S2—C11106.8 (3)C5—C6—H6b111.6
C2—C1—S1121.0 (3)C7—C6—H6b111.6
C1—C2—C5109.0 (4)H6a—C6—H6b109.4
C1—C2—C8123.8 (4)C6—C7—H7114.2
C5—C2—C8100.0 (4)C4—C7—H7114.2
C1—C2—C3117.1 (5)C8—C7—H7114.2
C5—C2—C3101.8 (4)C8—C9—H9a109.5
C8—C2—C3101.8 (3)C8—C9—H9a109.5
C4—C3—C2104.8 (4)H9a—C9—H9b109.5
C3—C4—C7102.5 (4)C8—C9—H9c109.5
O4—C5—C6126.5 (5)H9a—C9—H9c109.5
O4—C5—C2125.3 (4)H9b—C9—H9c109.5
C6—C5—C2108.2 (4)C8—C10—H10a109.5
C5—C6—C7101.0 (3)C8—C10—H10b109.5
C6—C7—C4107.1 (5)H10a—C10—H10b109.5
C6—C7—C8103.4 (4)C8—C10—H10c109.5
C4—C7—C8102.4 (4)H10a—C10—H10c109.5
C10—C8—C9108.8 (4)H10b—C10—H10c109.5
C10—C8—C2112.9 (4)C12—C11—H11a107.4
C9—C8—C2116.4 (4)S2—C11—H11a107.4
C10—C8—C7113.0 (5)C12—C11—H11b107.4
C9—C8—C7111.6 (4)S2—C11—H11b107.4
C2—C8—C793.6 (3)H11a—C11—H11b107.0
C12—C11—S2119.5 (3)C12—C13—H13a111.1
C17—C12—C11111.3 (5)C14—C13—H13a111.1
C17—C12—C13103.1 (5)C12—C13—H13b111.1
C11—C12—C13119.0 (4)C14—C13—H13b111.1
C17—C12—C1899.6 (4)H13a—C13—H13b109.0
C11—C12—C18118.7 (6)C15—C14—H14a111.2
C13—C12—C18102.4 (4)C13—C14—H14a111.2
C12—C13—C14103.5 (4)C15—C14—H14b111.2
C15—C14—C13103.0 (3)C13—C14—H14b111.2
C14—C15—C18103.4 (4)H14a—C14—H14b109.1
C14—C15—C16106.9 (5)C14—C15—H15114.3
C18—C15—C16102.2 (4)C18—C15—H15114.3
C17—C16—C15101.8 (4)C16—C15—H15114.3
O8—C17—C16126.7 (5)C17—C16—H16a111.4
O8—C17—C12126.0 (5)C15—C16—H16a111.4
C16—C17—C12107.3 (4)C17—C16—H16b111.4
C20—C18—C19106.3 (5)C15—C16—H16b111.4
C20—C18—C15113.4 (4)H16a—C16—H16b109.3
C19—C18—C15114.4 (4)C18—C19—H19a109.5
C20—C18—C12114.1 (4)C18—C19—H19a109.5
C19—C18—C12114.9 (4)H19a—C19—H19b109.5
C15—C18—C1293.8 (4)C18—C19—H19c109.5
Cd1—O1w—H1w1127 (6)H19a—C19—H19c109.5
Cd1—O1w—H1w2116 (6)H19b—C19—H19c109.5
H1w1—O1w—H1w2109 (2)C18—C20—H20a109.5
Cd1—O2w—H2w1133 (6)C18—C20—H20b109.5
Cd1—O2w—H2w2116 (5)H20a—C20—H20b109.5
H2w1—O2w—H2w2110 (2)C18—C20—H20c109.5
Cd1—O3w—H3w1109 (4)H20a—C20—H20c109.5
Cd1—O3w—H3w2127 (5)H20b—C20—H20c109.5
H3w1—O3w—H3w2109 (2)
O3—S1—C1—C244.1 (6)O6—S2—C11—C1259.1 (8)
O2—S1—C1—C2164.7 (5)O7—S2—C11—C12178.6 (7)
O1—S1—C1—C276.8 (6)O5—S2—C11—C1261.2 (8)
S1—C1—C2—C5174.5 (4)S2—C11—C12—C17140.9 (5)
S1—C1—C2—C857.7 (8)S2—C11—C12—C1321 (1)
S1—C1—C2—C370.6 (5)S2—C11—C12—C18104.5 (6)
C1—C2—C3—C4170.4 (3)C17—C12—C13—C1471.9 (6)
C5—C2—C3—C470.8 (4)C11—C12—C13—C14164.3 (7)
C8—C2—C3—C432.2 (4)C18—C12—C13—C1431.1 (5)
C2—C3—C4—C73.2 (4)C12—C13—C14—C153.4 (6)
C1—C2—C5—O416.1 (8)C13—C14—C15—C1837.9 (6)
C8—C2—C5—O4147.3 (5)C13—C14—C15—C1669.5 (5)
C3—C2—C5—O4108.2 (6)C14—C15—C16—C1772.4 (5)
C1—C2—C5—C6164.1 (5)C18—C15—C16—C1735.9 (5)
C8—C2—C5—C632.9 (6)C15—C16—C17—O8178.4 (6)
C3—C2—C5—C671.6 (5)C15—C16—C17—C120.3 (6)
O4—C5—C6—C7178.1 (6)C11—C12—C17—O818 (1)
C2—C5—C6—C71.7 (6)C13—C12—C17—O8110.9 (7)
C5—C6—C7—C471.4 (5)C18—C12—C17—O8143.9 (6)
C5—C6—C7—C836.2 (6)C11—C12—C17—C16160.4 (6)
C3—C4—C7—C670.7 (4)C13—C12—C17—C1670.9 (6)
C3—C4—C7—C837.7 (4)C18—C12—C17—C1634.3 (6)
C1—C2—C8—C1055.7 (7)C14—C15—C18—C20173.8 (5)
C5—C2—C8—C1065.4 (5)C16—C15—C18—C2062.9 (5)
C3—C2—C8—C10169.8 (4)C14—C15—C18—C1964.1 (6)
C1—C2—C8—C971.1 (7)C16—C15—C18—C19175.0 (4)
C5—C2—C8—C9167.8 (4)C14—C15—C18—C1255.5 (5)
C3—C2—C8—C963.3 (4)C16—C15—C18—C1255.4 (4)
C1—C2—C8—C7172.6 (5)C17—C12—C18—C2064.1 (5)
C5—C2—C8—C751.5 (5)C11—C12—C18—C2056.7 (6)
C3—C2—C8—C753.0 (4)C13—C12—C18—C20169.9 (5)
C6—C7—C8—C1061.5 (6)C17—C12—C18—C19172.7 (4)
C4—C7—C8—C10172.7 (4)C11—C12—C18—C1966.4 (5)
C6—C7—C8—C9175.5 (4)C13—C12—C18—C1966.9 (5)
C4—C7—C8—C964.3 (5)C17—C12—C18—C1553.6 (4)
C6—C7—C8—C255.2 (6)C11—C12—C18—C15174.4 (4)
C4—C7—C8—C256.0 (4)C13—C12—C18—C1552.2 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O10.85 (1)1.89 (4)2.70 (1)158 (9)
O1w—H1w2···O3i0.85 (1)2.07 (6)2.753 (9)136 (8)
O2w—H2w1···O6ii0.85 (1)1.92 (5)2.69 (1)149 (9)
O2w—H2w2···O50.85 (1)1.91 (4)2.71 (1)155 (9)
O3w—H3w1···O2i0.85 (1)2.07 (4)2.802 (8)145 (7)
O3w—H3w2···O6iii0.85 (1)1.97 (3)2.762 (7)155 (7)
O4w—H4w2···O1iv0.85 (1)2.07 (4)2.805 (7)144 (6)
O4w—H4w1···O70.86 (1)1.98 (2)2.832 (8)172 (6)
O5w—H5w2···O3iv0.85 (1)2.03 (2)2.858 (7)163 (6)
O5w—H5w1···O7ii0.86 (1)2.04 (3)2.849 (8)157 (6)
O6w—H6w1···O20.85 (1)1.98 (2)2.801 (8)163 (6)
O6w—H6w2···O5iii0.85 (1)1.96 (1)2.802 (7)177 (6)
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x, y1/2, z; (iv) x+1, y+1/2, z.
 

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