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organic compounds
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
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015940/bt6309sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015940/bt6309Isup2.hkl |
CCDC reference: 221705
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (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
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
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)2 | F(000) = 708 |
Mr = 683.06 | Dx = 1.540 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.775 (2) Å | Cell parameters from 963 reflections |
b = 7.1711 (9) Å | θ = 2.8–27.1° |
c = 17.488 (2) Å | µ = 0.94 mm−1 |
β = 93.914 (2)° | T = 298 K |
V = 1473.3 (3) Å3 | Parallelepiped, colorless |
Z = 2 | 0.50 × 0.29 × 0.21 mm |
Data collection top
Bruker AXS area-detector diffractometer | 5451 independent reflections |
Radiation source: fine-focus sealed tube | 4624 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
φ and ω scans | θmax = 27.1°, θmin = 2.8° |
Absorption correction: multi-scan (SADABS: Sheldrick, 1996) | h = −12→15 |
Tmin = 0.650, Tmax = 0.826 | k = −9→8 |
8977 measured reflections | l = −22→22 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.044 | H 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 reflections | Δρmax = 0.56 e Å−3 |
370 parameters | Δρmin = −2.12 e Å−3 |
19 restraints | Absolute structure: Flack (1983), 1973 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.00 (3) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.25848 (2) | 0.49999 (7) | 0.00558 (1) | 0.0406 (1) | |
S1 | 0.41718 (7) | 0.0031 (3) | 0.17266 (4) | 0.0343 (2) | |
S2 | 0.09132 (7) | 0.9995 (3) | −0.15730 (5) | 0.0366 (2) | |
O1 | 0.4791 (4) | 0.1647 (7) | 0.1475 (3) | 0.047 (1) | |
O2 | 0.2996 (2) | 0.002 (1) | 0.1421 (2) | 0.050 (1) | |
O3 | 0.4760 (4) | −0.1697 (7) | 0.1599 (3) | 0.046 (1) | |
O4 | 0.3815 (3) | 0.0717 (7) | 0.4291 (2) | 0.082 (2) | |
O5 | 0.0343 (4) | 0.8295 (7) | −0.1348 (3) | 0.051 (1) | |
O6 | 0.0342 (4) | 1.1653 (7) | −0.1320 (3) | 0.048 (1) | |
O7 | 0.2124 (2) | 1.001 (1) | −0.1344 (2) | 0.051 (1) | |
O8 | 0.0352 (4) | 0.7619 (7) | −0.3859 (3) | 0.074 (1) | |
O1w | 0.3851 (4) | 0.497 (1) | 0.1074 (3) | 0.101 (2) | |
O2w | 0.1261 (4) | 0.497 (1) | −0.0911 (3) | 0.101 (2) | |
O3w | 0.1653 (5) | 0.7338 (8) | 0.0624 (3) | 0.065 (2) | |
O4w | 0.3498 (5) | 0.7421 (7) | −0.0481 (3) | 0.055 (1) | |
O5w | 0.3520 (5) | 0.2724 (8) | −0.0547 (3) | 0.059 (1) | |
O6w | 0.1644 (5) | 0.2645 (8) | 0.0594 (3) | 0.056 (1) | |
C1 | 0.4071 (3) | 0.0305 (8) | 0.2730 (2) | 0.041 (1) | |
C2 | 0.5082 (3) | −0.009 (1) | 0.3289 (2) | 0.034 (1) | |
C3 | 0.5445 (4) | −0.2167 (7) | 0.3400 (3) | 0.043 (1) | |
C4 | 0.6589 (4) | −0.2087 (8) | 0.3877 (3) | 0.053 (1) | |
C5 | 0.4778 (4) | 0.0447 (8) | 0.4096 (3) | 0.051 (1) | |
C6 | 0.5860 (4) | 0.0573 (9) | 0.4598 (3) | 0.063 (2) | |
C7 | 0.6736 (3) | 0.003 (1) | 0.4034 (2) | 0.050 (1) | |
C8 | 0.6254 (3) | 0.0905 (7) | 0.3265 (2) | 0.038 (1) | |
C9 | 0.6974 (4) | 0.0377 (8) | 0.2598 (3) | 0.050 (1) | |
C10 | 0.6162 (5) | 0.3008 (8) | 0.3300 (4) | 0.064 (2) | |
C11 | 0.0843 (3) | 1.002 (1) | −0.2587 (2) | 0.046 (1) | |
C12 | −0.0318 (3) | 1.006 (1) | −0.3034 (2) | 0.039 (1) | |
C13 | −0.1384 (4) | 0.9383 (7) | −0.2634 (3) | 0.047 (1) | |
C14 | −0.2400 (3) | 1.015 (1) | −0.3163 (3) | 0.056 (1) | |
C15 | −0.1811 (4) | 1.1047 (8) | −0.3818 (3) | 0.050 (1) | |
C16 | −0.1304 (5) | 0.9452 (8) | −0.4277 (3) | 0.067 (2) | |
C17 | −0.0326 (5) | 0.8832 (8) | −0.3743 (3) | 0.055 (1) | |
C18 | −0.0742 (4) | 1.1935 (7) | −0.3415 (3) | 0.042 (1) | |
C19 | −0.0989 (5) | 1.3497 (8) | −0.2850 (3) | 0.055 (1) | |
C20 | 0.0066 (5) | 1.276 (1) | −0.3969 (4) | 0.061 (2) | |
H1w1 | 0.411 (6) | 0.401 (7) | 0.132 (5) | 0.121* | |
H1w2 | 0.439 (5) | 0.577 (8) | 0.107 (5) | 0.121* | |
H2w1 | 0.099 (7) | 0.411 (8) | −0.120 (4) | 0.121* | |
H2w2 | 0.083 (7) | 0.592 (8) | −0.095 (5) | 0.121* | |
H3w1 | 0.207 (4) | 0.78 (1) | 0.100 (2) | 0.079* | |
H3w2 | 0.096 (1) | 0.74 (1) | 0.073 (3) | 0.079* | |
H4w1 | 0.305 (4) | 0.812 (8) | −0.076 (3) | 0.066* | |
H4w2 | 0.417 (2) | 0.750 (9) | −0.063 (3) | 0.066* | |
H5w1 | 0.322 (5) | 0.170 (5) | −0.071 (3) | 0.071* | |
H5w2 | 0.397 (4) | 0.312 (8) | −0.087 (3) | 0.071* | |
H6w1 | 0.199 (4) | 0.169 (5) | 0.078 (3) | 0.067* | |
H6w2 | 0.106 (3) | 0.287 (8) | 0.083 (3) | 0.059* | |
H1a | 0.3840 | 0.1582 | 0.2815 | 0.049* | |
H1b | 0.3453 | −0.0486 | 0.2874 | 0.049* | |
H3a | 0.4884 | −0.2852 | 0.3669 | 0.052* | |
H3b | 0.5532 | −0.2762 | 0.2909 | 0.052* | |
H4a | 0.7202 | −0.2571 | 0.3592 | 0.063* | |
H4b | 0.6559 | −0.2783 | 0.4351 | 0.063* | |
H6a | 0.5861 | −0.0292 | 0.5025 | 0.075* | |
H6b | 0.5990 | 0.1827 | 0.4792 | 0.075* | |
H7 | 0.7517 | 0.0402 | 0.4191 | 0.060* | |
H9a | 0.7675 | 0.1063 | 0.2640 | 0.060* | |
H9b | 0.6562 | 0.0672 | 0.2121 | 0.060* | |
H9c | 0.7134 | −0.0936 | 0.2617 | 0.060* | |
H10a | 0.6906 | 0.3549 | 0.3286 | 0.076* | |
H10b | 0.5835 | 0.3364 | 0.3767 | 0.076* | |
H10c | 0.5685 | 0.3446 | 0.2870 | 0.076* | |
H11a | 0.1264 | 1.1105 | −0.2742 | 0.055* | |
H11b | 0.1246 | 0.8931 | −0.2752 | 0.055* | |
H13a | −0.1394 | 0.9892 | −0.2120 | 0.056* | |
H13b | −0.1407 | 0.8033 | −0.2605 | 0.056* | |
H14a | −0.2902 | 0.9149 | −0.3348 | 0.067* | |
H14b | −0.2837 | 1.1060 | −0.2896 | 0.067* | |
H15 | −0.2290 | 1.1917 | −0.4129 | 0.059* | |
H16a | −0.1851 | 0.8455 | −0.4377 | 0.080* | |
H16b | −0.1045 | 0.9897 | −0.4760 | 0.080* | |
H19a | −0.1244 | 1.4589 | −0.3130 | 0.066* | |
H19b | −0.0308 | 1.3785 | −0.2540 | 0.066* | |
H19C | −0.1570 | 1.3096 | −0.2527 | 0.066* | |
H20a | −0.0246 | 1.3900 | −0.4179 | 0.074* | |
H20b | 0.0165 | 1.1889 | −0.4377 | 0.074* | |
H20c | 0.0789 | 1.3004 | −0.3702 | 0.074* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0449 (2) | 0.0360 (2) | 0.0408 (2) | 0.0003 (3) | 0.0020 (1) | −0.0002 (3) |
S1 | 0.0341 (4) | 0.0311 (5) | 0.0372 (4) | 0.0028 (9) | −0.0011 (3) | −0.0002 (9) |
S2 | 0.0331 (4) | 0.0344 (5) | 0.0416 (4) | 0.001 (1) | −0.0021 (3) | 0.001 (1) |
O1 | 0.048 (3) | 0.040 (2) | 0.053 (2) | −0.001 (2) | 0.006 (2) | 0.013 (2) |
O2 | 0.039 (1) | 0.055 (2) | 0.054 (1) | 0.002 (3) | −0.011 (1) | −0.004 (3) |
O3 | 0.049 (3) | 0.041 (2) | 0.047 (2) | 0.005 (2) | −0.004 (2) | −0.008 (2) |
O4 | 0.052 (2) | 0.136 (5) | 0.058 (2) | 0.006 (2) | 0.019 (2) | −0.020 (2) |
O5 | 0.048 (3) | 0.049 (3) | 0.057 (3) | −0.001 (2) | −0.003 (2) | 0.015 (2) |
O6 | 0.044 (3) | 0.039 (3) | 0.061 (3) | 0.004 (2) | 0.001 (2) | −0.010 (2) |
O7 | 0.037 (1) | 0.053 (2) | 0.061 (2) | 0.001 (3) | −0.009 (1) | 0.001 (3) |
O8 | 0.089 (3) | 0.067 (3) | 0.067 (3) | 0.028 (3) | −0.001 (2) | −0.022 (2) |
O1w | 0.125 (4) | 0.039 (2) | 0.125 (3) | −0.005 (5) | −0.083 (3) | −0.003 (4) |
O2w | 0.125 (3) | 0.041 (2) | 0.125 (3) | 0.005 (5) | −0.084 (3) | 0.003 (5) |
O3w | 0.058 (3) | 0.053 (3) | 0.087 (4) | −0.004 (3) | 0.027 (3) | −0.030 (3) |
O4w | 0.053 (3) | 0.044 (3) | 0.071 (3) | 0.001 (2) | 0.020 (2) | 0.015 (2) |
O5w | 0.058 (3) | 0.048 (3) | 0.074 (3) | −0.008 (3) | 0.023 (3) | −0.011 (2) |
O6w | 0.052 (3) | 0.049 (3) | 0.068 (3) | 0.003 (3) | 0.010 (2) | 0.010 (2) |
C1 | 0.034 (2) | 0.047 (4) | 0.042 (2) | 0.000 (2) | 0.005 (2) | −0.004 (2) |
C2 | 0.036 (2) | 0.033 (2) | 0.035 (2) | 0.001 (3) | 0.003 (1) | 0.006 (3) |
C3 | 0.049 (3) | 0.036 (3) | 0.044 (2) | −0.002 (2) | 0.001 (2) | 0.004 (2) |
C4 | 0.052 (3) | 0.053 (3) | 0.052 (3) | 0.006 (2) | −0.008 (2) | 0.011 (2) |
C5 | 0.051 (3) | 0.058 (4) | 0.044 (2) | 0.004 (2) | 0.008 (2) | −0.009 (2) |
C6 | 0.065 (3) | 0.082 (5) | 0.040 (2) | −0.003 (3) | −0.003 (2) | −0.012 (2) |
C7 | 0.042 (2) | 0.063 (3) | 0.043 (2) | −0.003 (4) | −0.005 (2) | 0.005 (4) |
C8 | 0.033 (2) | 0.039 (2) | 0.041 (2) | −0.003 (2) | −0.002 (2) | −0.002 (2) |
C9 | 0.036 (2) | 0.062 (4) | 0.053 (2) | −0.009 (2) | 0.005 (2) | 0.004 (2) |
C10 | 0.063 (3) | 0.046 (3) | 0.080 (4) | −0.019 (3) | −0.005 (3) | 0.001 (3) |
C11 | 0.037 (2) | 0.057 (3) | 0.042 (2) | 0.006 (4) | 0.004 (1) | 0.003 (4) |
C12 | 0.038 (2) | 0.042 (2) | 0.038 (2) | 0.001 (4) | 0.000 (1) | −0.002 (3) |
C13 | 0.038 (2) | 0.048 (3) | 0.055 (3) | −0.006 (2) | −0.001 (2) | 0.011 (2) |
C14 | 0.036 (2) | 0.064 (3) | 0.066 (2) | −0.012 (3) | −0.007 (2) | 0.006 (4) |
C15 | 0.047 (3) | 0.052 (3) | 0.048 (3) | 0.001 (2) | −0.010 (2) | 0.009 (2) |
C16 | 0.079 (4) | 0.066 (5) | 0.052 (3) | 0.006 (3) | −0.018 (3) | −0.012 (2) |
C17 | 0.065 (3) | 0.049 (3) | 0.049 (3) | 0.006 (3) | 0.000 (2) | −0.004 (2) |
C18 | 0.036 (2) | 0.043 (3) | 0.046 (2) | 0.003 (2) | 0.002 (2) | 0.009 (2) |
C19 | 0.059 (3) | 0.040 (3) | 0.066 (3) | 0.014 (2) | 0.004 (2) | −0.002 (2) |
C20 | 0.060 (3) | 0.063 (4) | 0.062 (3) | 0.007 (3) | 0.010 (3) | 0.025 (3) |
Geometric parameters (Å, º) top
Cd1—O1w | 2.244 (3) | O2w—H2w1 | 0.85 (1) |
Cd1—O2w | 2.221 (3) | O2w—H2w2 | 0.85 (1) |
Cd1—O3w | 2.270 (5) | O3w—H3w1 | 0.85 (1) |
Cd1—O4w | 2.278 (5) | O3w—H3w2 | 0.85 (1) |
Cd1—O5w | 2.268 (6) | O4w—H4w1 | 0.86 (1) |
Cd1—O6w | 2.259 (6) | O4w—H4w2 | 0.85 (1) |
S1—O1 | 1.453 (5) | O5w—H5w1 | 0.86 (1) |
S1—O2 | 1.450 (2) | O5w—H5w2 | 0.85 (1) |
S1—O3 | 1.445 (5) | O6w—H6w1 | 0.85 (1) |
S1—C1 | 1.777 (4) | O6w—H6w2 | 0.85 (1) |
S2—O5 | 1.459 (6) | C1—H1a | 0.97 |
S2—O6 | 1.450 (5) | C1—H1b | 0.97 |
S2—O7 | 1.454 (3) | C3—H3a | 0.97 |
S2—C11 | 1.769 (4) | C3—H3b | 0.97 |
O4—C5 | 1.221 (6) | C4—H4a | 0.97 |
O8—C17 | 1.206 (7) | C4—H4b | 0.97 |
C1—C2 | 1.514 (5) | C6—H6a | 0.97 |
C2—C5 | 1.529 (6) | C6—H6b | 0.97 |
C2—C8 | 1.556 (6) | C7—H7 | 0.98 |
C2—C3 | 1.559 (9) | C9—H9a | 0.96 |
C3—C4 | 1.537 (6) | C9—H9b | 0.96 |
C4—C7 | 1.55 (1) | C9—H9c | 0.96 |
C5—C6 | 1.500 (7) | C10—H10a | 0.96 |
C6—C7 | 1.526 (7) | C10—H10b | 0.96 |
C7—C8 | 1.557 (6) | C10—H10c | 0.96 |
C8—C10 | 1.514 (7) | C11—H11a | 0.97 |
C8—C9 | 1.535 (6) | C11—H11b | 0.97 |
C11—C12 | 1.528 (5) | C13—H13a | 0.97 |
C12—C17 | 1.519 (7) | C13—H13b | 0.97 |
C12—C13 | 1.557 (6) | C14—H14a | 0.97 |
C12—C18 | 1.568 (8) | C14—H14b | 0.97 |
C13—C14 | 1.562 (6) | C15—H15 | 0.98 |
C14—C15 | 1.522 (7) | C16—H16a | 0.97 |
C15—C18 | 1.538 (6) | C16—H16b | 0.97 |
C15—C16 | 1.541 (7) | C19—H19a | 0.96 |
C16—C17 | 1.501 (7) | C19—H19b | 0.96 |
C18—C20 | 1.523 (7) | C19—H19c | 0.96 |
C18—C19 | 1.535 (7) | C20—H20a | 0.96 |
O1w—H1w1 | 0.85 (1) | C20—H20b | 0.96 |
O1w—H1w2 | 0.85 (1) | C20—H20c | 0.96 |
O1w—Cd1—O2w | 176.8 (2) | Cd1—O4w—H4w1 | 113 (4) |
O1w—Cd1—O3w | 88.6 (3) | Cd1—O4w—H4w2 | 131 (4) |
O1w—Cd1—O4w | 91.6 (2) | H4w1—O4w—H4w2 | 109 (2) |
O1w—Cd1—O5w | 92.5 (2) | Cd1—O5w—H5w1 | 125 (4) |
O1w—Cd1—O6w | 88.8 (2) | Cd1—O5w—H5w2 | 115 (4) |
O2w—Cd1—O3w | 90.3 (3) | H5w1—O5w—H5w2 | 109 (2) |
O2w—Cd1—O4w | 91.2 (2) | Cd1—O6w—H6w1 | 122 (4) |
O2w—Cd1—O5w | 88.7 (3) | Cd1—O6w—H6w2 | 120 (4) |
O2w—Cd1—O6w | 88.3 (2) | H6w1—O6w—H6w2 | 110 (2) |
O3w—Cd1—O4w | 82.7 (3) | C2—C1—H1a | 107.1 |
O3w—Cd1—O5w | 178.1 (3) | S1—C1—H1a | 107.1 |
O3w—Cd1—O6w | 96.0 (1) | C2—C1—H1b | 107.1 |
O4w—Cd1—O5w | 95.7 (1) | S1—C1—H1b | 107.1 |
O4w—Cd1—O6w | 178.6 (2) | H1a—C1—H1b | 106.8 |
O5w—Cd1—O6w | 85.6 (3) | C4—C3—H3a | 110.8 |
O3—S1—O2 | 113.3 (4) | C2—C3—H3a | 110.8 |
O3—S1—O1 | 112.4 (2) | C4—C3—H3b | 110.8 |
O2—S1—O1 | 112.2 (3) | C2—C3—H3b | 110.8 |
O3—S1—C1 | 108.2 (3) | H3a—C3—H3b | 108.9 |
O2—S1—C1 | 103.8 (2) | C3—C4—H4a | 111.3 |
O1—S1—C1 | 106.2 (3) | C7—C4—H4a | 111.3 |
O6—S2—O7 | 112.1 (3) | C3—C4—H4b | 111.3 |
O6—S2—O5 | 111.8 (2) | C7—C4—H4b | 111.3 |
O7—S2—O5 | 113.2 (3) | H4a—C4—H4b | 109.2 |
O6—S2—C11 | 107.8 (3) | C5—C6—H6a | 111.6 |
O7—S2—C11 | 104.7 (2) | C7—C6—H6a | 111.6 |
O5—S2—C11 | 106.8 (3) | C5—C6—H6b | 111.6 |
C2—C1—S1 | 121.0 (3) | C7—C6—H6b | 111.6 |
C1—C2—C5 | 109.0 (4) | H6a—C6—H6b | 109.4 |
C1—C2—C8 | 123.8 (4) | C6—C7—H7 | 114.2 |
C5—C2—C8 | 100.0 (4) | C4—C7—H7 | 114.2 |
C1—C2—C3 | 117.1 (5) | C8—C7—H7 | 114.2 |
C5—C2—C3 | 101.8 (4) | C8—C9—H9a | 109.5 |
C8—C2—C3 | 101.8 (3) | C8—C9—H9a | 109.5 |
C4—C3—C2 | 104.8 (4) | H9a—C9—H9b | 109.5 |
C3—C4—C7 | 102.5 (4) | C8—C9—H9c | 109.5 |
O4—C5—C6 | 126.5 (5) | H9a—C9—H9c | 109.5 |
O4—C5—C2 | 125.3 (4) | H9b—C9—H9c | 109.5 |
C6—C5—C2 | 108.2 (4) | C8—C10—H10a | 109.5 |
C5—C6—C7 | 101.0 (3) | C8—C10—H10b | 109.5 |
C6—C7—C4 | 107.1 (5) | H10a—C10—H10b | 109.5 |
C6—C7—C8 | 103.4 (4) | C8—C10—H10c | 109.5 |
C4—C7—C8 | 102.4 (4) | H10a—C10—H10c | 109.5 |
C10—C8—C9 | 108.8 (4) | H10b—C10—H10c | 109.5 |
C10—C8—C2 | 112.9 (4) | C12—C11—H11a | 107.4 |
C9—C8—C2 | 116.4 (4) | S2—C11—H11a | 107.4 |
C10—C8—C7 | 113.0 (5) | C12—C11—H11b | 107.4 |
C9—C8—C7 | 111.6 (4) | S2—C11—H11b | 107.4 |
C2—C8—C7 | 93.6 (3) | H11a—C11—H11b | 107.0 |
C12—C11—S2 | 119.5 (3) | C12—C13—H13a | 111.1 |
C17—C12—C11 | 111.3 (5) | C14—C13—H13a | 111.1 |
C17—C12—C13 | 103.1 (5) | C12—C13—H13b | 111.1 |
C11—C12—C13 | 119.0 (4) | C14—C13—H13b | 111.1 |
C17—C12—C18 | 99.6 (4) | H13a—C13—H13b | 109.0 |
C11—C12—C18 | 118.7 (6) | C15—C14—H14a | 111.2 |
C13—C12—C18 | 102.4 (4) | C13—C14—H14a | 111.2 |
C12—C13—C14 | 103.5 (4) | C15—C14—H14b | 111.2 |
C15—C14—C13 | 103.0 (3) | C13—C14—H14b | 111.2 |
C14—C15—C18 | 103.4 (4) | H14a—C14—H14b | 109.1 |
C14—C15—C16 | 106.9 (5) | C14—C15—H15 | 114.3 |
C18—C15—C16 | 102.2 (4) | C18—C15—H15 | 114.3 |
C17—C16—C15 | 101.8 (4) | C16—C15—H15 | 114.3 |
O8—C17—C16 | 126.7 (5) | C17—C16—H16a | 111.4 |
O8—C17—C12 | 126.0 (5) | C15—C16—H16a | 111.4 |
C16—C17—C12 | 107.3 (4) | C17—C16—H16b | 111.4 |
C20—C18—C19 | 106.3 (5) | C15—C16—H16b | 111.4 |
C20—C18—C15 | 113.4 (4) | H16a—C16—H16b | 109.3 |
C19—C18—C15 | 114.4 (4) | C18—C19—H19a | 109.5 |
C20—C18—C12 | 114.1 (4) | C18—C19—H19a | 109.5 |
C19—C18—C12 | 114.9 (4) | H19a—C19—H19b | 109.5 |
C15—C18—C12 | 93.8 (4) | C18—C19—H19c | 109.5 |
Cd1—O1w—H1w1 | 127 (6) | H19a—C19—H19c | 109.5 |
Cd1—O1w—H1w2 | 116 (6) | H19b—C19—H19c | 109.5 |
H1w1—O1w—H1w2 | 109 (2) | C18—C20—H20a | 109.5 |
Cd1—O2w—H2w1 | 133 (6) | C18—C20—H20b | 109.5 |
Cd1—O2w—H2w2 | 116 (5) | H20a—C20—H20b | 109.5 |
H2w1—O2w—H2w2 | 110 (2) | C18—C20—H20c | 109.5 |
Cd1—O3w—H3w1 | 109 (4) | H20a—C20—H20c | 109.5 |
Cd1—O3w—H3w2 | 127 (5) | H20b—C20—H20c | 109.5 |
H3w1—O3w—H3w2 | 109 (2) | ||
O3—S1—C1—C2 | 44.1 (6) | O6—S2—C11—C12 | −59.1 (8) |
O2—S1—C1—C2 | 164.7 (5) | O7—S2—C11—C12 | −178.6 (7) |
O1—S1—C1—C2 | −76.8 (6) | O5—S2—C11—C12 | 61.2 (8) |
S1—C1—C2—C5 | 174.5 (4) | S2—C11—C12—C17 | −140.9 (5) |
S1—C1—C2—C8 | 57.7 (8) | S2—C11—C12—C13 | −21 (1) |
S1—C1—C2—C3 | −70.6 (5) | S2—C11—C12—C18 | 104.5 (6) |
C1—C2—C3—C4 | 170.4 (3) | C17—C12—C13—C14 | −71.9 (6) |
C5—C2—C3—C4 | −70.8 (4) | C11—C12—C13—C14 | 164.3 (7) |
C8—C2—C3—C4 | 32.2 (4) | C18—C12—C13—C14 | 31.1 (5) |
C2—C3—C4—C7 | 3.2 (4) | C12—C13—C14—C15 | 3.4 (6) |
C1—C2—C5—O4 | 16.1 (8) | C13—C14—C15—C18 | −37.9 (6) |
C8—C2—C5—O4 | 147.3 (5) | C13—C14—C15—C16 | 69.5 (5) |
C3—C2—C5—O4 | −108.2 (6) | C14—C15—C16—C17 | −72.4 (5) |
C1—C2—C5—C6 | −164.1 (5) | C18—C15—C16—C17 | 35.9 (5) |
C8—C2—C5—C6 | −32.9 (6) | C15—C16—C17—O8 | −178.4 (6) |
C3—C2—C5—C6 | 71.6 (5) | C15—C16—C17—C12 | −0.3 (6) |
O4—C5—C6—C7 | 178.1 (6) | C11—C12—C17—O8 | 18 (1) |
C2—C5—C6—C7 | −1.7 (6) | C13—C12—C17—O8 | −110.9 (7) |
C5—C6—C7—C4 | −71.4 (5) | C18—C12—C17—O8 | 143.9 (6) |
C5—C6—C7—C8 | 36.2 (6) | C11—C12—C17—C16 | −160.4 (6) |
C3—C4—C7—C6 | 70.7 (4) | C13—C12—C17—C16 | 70.9 (6) |
C3—C4—C7—C8 | −37.7 (4) | C18—C12—C17—C16 | −34.3 (6) |
C1—C2—C8—C10 | 55.7 (7) | C14—C15—C18—C20 | 173.8 (5) |
C5—C2—C8—C10 | −65.4 (5) | C16—C15—C18—C20 | 62.9 (5) |
C3—C2—C8—C10 | −169.8 (4) | C14—C15—C18—C19 | −64.1 (6) |
C1—C2—C8—C9 | −71.1 (7) | C16—C15—C18—C19 | −175.0 (4) |
C5—C2—C8—C9 | 167.8 (4) | C14—C15—C18—C12 | 55.5 (5) |
C3—C2—C8—C9 | 63.3 (4) | C16—C15—C18—C12 | −55.4 (4) |
C1—C2—C8—C7 | 172.6 (5) | C17—C12—C18—C20 | −64.1 (5) |
C5—C2—C8—C7 | 51.5 (5) | C11—C12—C18—C20 | 56.7 (6) |
C3—C2—C8—C7 | −53.0 (4) | C13—C12—C18—C20 | −169.9 (5) |
C6—C7—C8—C10 | 61.5 (6) | C17—C12—C18—C19 | 172.7 (4) |
C4—C7—C8—C10 | 172.7 (4) | C11—C12—C18—C19 | −66.4 (5) |
C6—C7—C8—C9 | −175.5 (4) | C13—C12—C18—C19 | 66.9 (5) |
C4—C7—C8—C9 | −64.3 (5) | C17—C12—C18—C15 | 53.6 (4) |
C6—C7—C8—C2 | −55.2 (6) | C11—C12—C18—C15 | 174.4 (4) |
C4—C7—C8—C2 | 56.0 (4) | C13—C12—C18—C15 | −52.2 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O1 | 0.85 (1) | 1.89 (4) | 2.70 (1) | 158 (9) |
O1w—H1w2···O3i | 0.85 (1) | 2.07 (6) | 2.753 (9) | 136 (8) |
O2w—H2w1···O6ii | 0.85 (1) | 1.92 (5) | 2.69 (1) | 149 (9) |
O2w—H2w2···O5 | 0.85 (1) | 1.91 (4) | 2.71 (1) | 155 (9) |
O3w—H3w1···O2i | 0.85 (1) | 2.07 (4) | 2.802 (8) | 145 (7) |
O3w—H3w2···O6iii | 0.85 (1) | 1.97 (3) | 2.762 (7) | 155 (7) |
O4w—H4w2···O1iv | 0.85 (1) | 2.07 (4) | 2.805 (7) | 144 (6) |
O4w—H4w1···O7 | 0.86 (1) | 1.98 (2) | 2.832 (8) | 172 (6) |
O5w—H5w2···O3iv | 0.85 (1) | 2.03 (2) | 2.858 (7) | 163 (6) |
O5w—H5w1···O7ii | 0.86 (1) | 2.04 (3) | 2.849 (8) | 157 (6) |
O6w—H6w1···O2 | 0.85 (1) | 1.98 (2) | 2.801 (8) | 163 (6) |
O6w—H6w2···O5iii | 0.85 (1) | 1.96 (1) | 2.802 (7) | 177 (6) |
Symmetry codes: (i) x, y+1, z; (ii) x, y−1, z; (iii) −x, y−1/2, −z; (iv) −x+1, y+1/2, −z. |
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