Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807055481/ci2495sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807055481/ci2495Isup2.hkl |
CCDC reference: 672619
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.007 Å
- Disorder in main residue
- R factor = 0.036
- wR factor = 0.084
- Data-to-parameter ratio = 14.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.12 Ratio PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 500 Ang. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.75 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C22 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C38 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd2 PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O1W PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C9 - C14 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C13 - C14 ... 1.38 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6A ... ?
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C22 H30 Cd1 N6 O6.13 S2 Atom count from _chemical_formula_moiety: PLAT793_ALERT_1_G Check the Absolute Configuration of N3 = ... S PLAT793_ALERT_1_G Check the Absolute Configuration of N4 = ... S PLAT793_ALERT_1_G Check the Absolute Configuration of N9 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of N11 = ... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
For related structures, see: Yeşilel et al. (2006); Yilmaz et al. (2002, 2006); Paşaoğlu et al. (2007).
A solution of N,N'-bis(3-propylamine)ethylenediamine (2 mmol, 0.36 g) in water (10 ml) was added drop wise with stirring to a solution of [Cd(saccharinate)2(H2O)4].2H2O (2.0 mmol, 1.17 g) in hot water (20 ml). The mixture was heated to 323 K in a temperature-controlled bath and stirred for 2 h. The reaction mixture was then cooled to room temperature. The crystals formed were filtered and washed with 10 ml of water and ethanol and dried in air.
The sulfonyl group of one of the sacharinate ligands is disordered over two different orientations (S2A,O4A,O5A/S2B,O4B,O5B) with refined occupancies of 0.83 (2) and 0.17 (2). The H atoms of the partially occupied water molecule could not be located. H atoms bonded to N3, N4, N5, N6, N9, N10 and N12 were located in a difference map and refined freely. The remaining H atoms were placed in geometrically idealized positions (N—H = 0.91 Å and C—H = 0.93–0.97 Å) and were refined as riding atoms, with Uiso(H) = 1.2Ueq(C,N).
Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA (Stoe & Cie, 2002); data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2006); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Cd(C7H4NO3S)2(C8H22N4)]·0.25H2O) | F(000) = 2664 |
Mr = 653.04 | Dx = 1.587 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 17796 reflections |
a = 14.540 (5) Å | θ = 1.4–27.0° |
b = 24.005 (5) Å | µ = 1.00 mm−1 |
c = 15.701 (5) Å | T = 296 K |
β = 93.840 (5)° | Prism', colourless |
V = 5468 (3) Å3 | 0.27 × 0.26 × 0.24 mm |
Z = 8 |
Stoe IPDS II diffractometer | 10742 independent reflections |
Radiation source: fine-focus sealed tube | 6287 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.077 |
ω–scan | θmax = 26.0°, θmin = 1.4° |
Absorption correction: integration (X-RED32; Stoe & Cie, 2002) | h = −17→17 |
Tmin = 0.790, Tmax = 0.867 | k = −29→29 |
78541 measured reflections | l = −19→19 |
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)] = 0.036 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.084 | w = 1/[σ2(Fo2) + (0.0461P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.83 | (Δ/σ)max = 0.009 |
10742 reflections | Δρmax = 0.45 e Å−3 |
740 parameters | Δρmin = −0.58 e Å−3 |
0 restraints | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00061 (5) |
[Cd(C7H4NO3S)2(C8H22N4)]·0.25H2O) | V = 5468 (3) Å3 |
Mr = 653.04 | Z = 8 |
Monoclinic, P21/c | Mo Kα radiation |
a = 14.540 (5) Å | µ = 1.00 mm−1 |
b = 24.005 (5) Å | T = 296 K |
c = 15.701 (5) Å | 0.27 × 0.26 × 0.24 mm |
β = 93.840 (5)° |
Stoe IPDS II diffractometer | 10742 independent reflections |
Absorption correction: integration (X-RED32; Stoe & Cie, 2002) | 6287 reflections with I > 2σ(I) |
Tmin = 0.790, Tmax = 0.867 | Rint = 0.077 |
78541 measured reflections |
R[F2 > 2σ(F2)] = 0.036 | 0 restraints |
wR(F2) = 0.084 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.83 | Δρmax = 0.45 e Å−3 |
10742 reflections | Δρmin = −0.58 e Å−3 |
740 parameters |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cd1 | 0.719145 (19) | 0.424731 (11) | 0.245527 (17) | 0.05342 (9) | |
S1 | 0.78820 (7) | 0.57059 (4) | 0.27203 (6) | 0.0590 (2) | |
S2A | 0.7253 (3) | 0.2771 (2) | 0.2090 (3) | 0.0699 (9) | 0.83 (2) |
S2B | 0.747 (2) | 0.2777 (11) | 0.191 (2) | 0.109 (11) | 0.17 (2) |
O1 | 0.71451 (18) | 0.58945 (11) | 0.32103 (19) | 0.0727 (8) | |
O2 | 0.7740 (2) | 0.57911 (11) | 0.18148 (17) | 0.0761 (8) | |
O3 | 0.93263 (19) | 0.45493 (12) | 0.35214 (19) | 0.0777 (8) | |
O4A | 0.7579 (5) | 0.26783 (18) | 0.2995 (6) | 0.090 (2) | 0.83 (2) |
O4B | 0.790 (3) | 0.2669 (12) | 0.258 (3) | 0.090 (2) | 0.17 (2) |
O5A | 0.8004 (7) | 0.2777 (4) | 0.1536 (7) | 0.096 (3) | 0.83 (2) |
O5B | 0.783 (3) | 0.2837 (19) | 0.107 (3) | 0.094 (14) | 0.17 (2) |
O6 | 0.5144 (2) | 0.35423 (12) | 0.1666 (2) | 0.0920 (10) | |
N1 | 0.6648 (2) | 0.33248 (12) | 0.1998 (2) | 0.0650 (9) | |
N2 | 0.8126 (2) | 0.50603 (12) | 0.2928 (2) | 0.0578 (8) | |
N3 | 0.5770 (3) | 0.45627 (16) | 0.2978 (2) | 0.0724 (10) | |
N4 | 0.6483 (3) | 0.47838 (16) | 0.1333 (2) | 0.0727 (10) | |
N5 | 0.8367 (3) | 0.40708 (18) | 0.1577 (3) | 0.0693 (10) | |
N6 | 0.7589 (3) | 0.39118 (19) | 0.3804 (3) | 0.0904 (13) | |
C1 | 0.8984 (3) | 0.49998 (16) | 0.3302 (2) | 0.0566 (9) | |
C2 | 0.9484 (2) | 0.55429 (16) | 0.3421 (2) | 0.0546 (9) | |
C3 | 1.0357 (3) | 0.56411 (18) | 0.3783 (3) | 0.0688 (11) | |
H3 | 1.0725 | 0.5350 | 0.3998 | 0.083* | |
C4 | 1.0670 (3) | 0.6180 (2) | 0.3818 (3) | 0.0806 (13) | |
H4 | 1.1261 | 0.6252 | 0.4056 | 0.097* | |
C5 | 1.0137 (3) | 0.66141 (18) | 0.3512 (3) | 0.0814 (13) | |
H5 | 1.0369 | 0.6975 | 0.3543 | 0.098* | |
C6 | 0.9256 (3) | 0.65202 (17) | 0.3158 (3) | 0.0708 (11) | |
H6 | 0.8887 | 0.6813 | 0.2951 | 0.085* | |
C7 | 0.8944 (2) | 0.59838 (15) | 0.3119 (2) | 0.0556 (9) | |
C8 | 0.5758 (3) | 0.31942 (16) | 0.1756 (3) | 0.0625 (10) | |
C9 | 0.5607 (3) | 0.25861 (16) | 0.1611 (3) | 0.0613 (10) | |
C10 | 0.4798 (3) | 0.23143 (19) | 0.1390 (3) | 0.0809 (13) | |
H10 | 0.4247 | 0.2509 | 0.1296 | 0.097* | |
C11 | 0.4828 (4) | 0.1736 (2) | 0.1311 (3) | 0.0877 (14) | |
H11 | 0.4285 | 0.1541 | 0.1176 | 0.105* | |
C12 | 0.5641 (4) | 0.14522 (19) | 0.1430 (3) | 0.0835 (14) | |
H12 | 0.5644 | 0.1068 | 0.1360 | 0.100* | |
C13 | 0.6452 (3) | 0.17213 (16) | 0.1650 (3) | 0.0754 (12) | |
H13 | 0.7006 | 0.1529 | 0.1734 | 0.091* | |
C14 | 0.6410 (3) | 0.22930 (15) | 0.1743 (3) | 0.0620 (10) | |
C15 | 0.7214 (4) | 0.4245 (2) | 0.4533 (3) | 0.1023 (17) | |
H15B | 0.7390 | 0.4057 | 0.5065 | 0.123* | |
H15A | 0.7510 | 0.4608 | 0.4553 | 0.123* | |
C16 | 0.6201 (4) | 0.4331 (2) | 0.4481 (3) | 0.0979 (16) | |
H16A | 0.5910 | 0.3974 | 0.4356 | 0.117* | |
H16B | 0.6028 | 0.4444 | 0.5042 | 0.117* | |
C17 | 0.5804 (4) | 0.4741 (2) | 0.3852 (3) | 0.0924 (15) | |
H17B | 0.5183 | 0.4829 | 0.3997 | 0.111* | |
H17A | 0.6164 | 0.5081 | 0.3906 | 0.111* | |
C18 | 0.5401 (3) | 0.49984 (17) | 0.2381 (3) | 0.0792 (13) | |
H18B | 0.4750 | 0.5049 | 0.2457 | 0.095* | |
H18A | 0.5710 | 0.5348 | 0.2520 | 0.095* | |
C19 | 0.5523 (3) | 0.48605 (19) | 0.1482 (3) | 0.0834 (13) | |
H19B | 0.5186 | 0.4522 | 0.1331 | 0.100* | |
H19A | 0.5270 | 0.5158 | 0.1120 | 0.100* | |
C20 | 0.6663 (4) | 0.4581 (2) | 0.0470 (3) | 0.0942 (16) | |
H20B | 0.6364 | 0.4824 | 0.0043 | 0.113* | |
H20A | 0.6406 | 0.4210 | 0.0387 | 0.113* | |
C21 | 0.7707 (4) | 0.4564 (2) | 0.0354 (3) | 0.1011 (17) | |
H21B | 0.7797 | 0.4600 | −0.0250 | 0.121* | |
H21A | 0.7987 | 0.4886 | 0.0639 | 0.121* | |
C22 | 0.8193 (4) | 0.4073 (3) | 0.0668 (3) | 0.1048 (17) | |
H22A | 0.7833 | 0.3746 | 0.0499 | 0.126* | |
H22B | 0.8776 | 0.4049 | 0.0404 | 0.126* | |
Cd2 | 0.223114 (19) | 0.388307 (11) | 0.258670 (17) | 0.05582 (9) | |
S3 | 0.23685 (7) | 0.53591 (4) | 0.22569 (6) | 0.0557 (2) | |
S4 | 0.28813 (7) | 0.24494 (4) | 0.30894 (7) | 0.0625 (3) | |
O7 | 0.25839 (19) | 0.54825 (10) | 0.31489 (16) | 0.0671 (7) | |
O8 | 0.31629 (17) | 0.52983 (11) | 0.17642 (18) | 0.0707 (7) | |
O9 | 0.02169 (19) | 0.46385 (12) | 0.16454 (19) | 0.0775 (8) | |
O10 | 0.2174 (2) | 0.23164 (12) | 0.3642 (2) | 0.0854 (9) | |
O11 | 0.2679 (2) | 0.23039 (12) | 0.22060 (19) | 0.0791 (8) | |
O12 | 0.4422 (2) | 0.36187 (13) | 0.3612 (2) | 0.0930 (10) | |
N7 | 0.3165 (2) | 0.30991 (12) | 0.3165 (2) | 0.0632 (8) | |
N8 | 0.1701 (2) | 0.48235 (12) | 0.21432 (19) | 0.0557 (7) | |
N9 | 0.0830 (3) | 0.3655 (2) | 0.3159 (3) | 0.0929 (14) | |
N10 | 0.3312 (3) | 0.40248 (19) | 0.1609 (3) | 0.0704 (10) | |
N11 | 0.1472 (3) | 0.32990 (15) | 0.1542 (3) | 0.0842 (11) | |
H11A | 0.1711 | 0.2953 | 0.1647 | 0.101* | |
N12 | 0.2748 (4) | 0.42835 (17) | 0.3865 (3) | 0.0916 (14) | |
C23 | 0.0852 (3) | 0.49682 (16) | 0.1782 (2) | 0.0563 (9) | |
C24 | 0.0781 (3) | 0.55779 (15) | 0.1581 (2) | 0.0538 (9) | |
C25 | 0.0021 (3) | 0.58737 (18) | 0.1250 (3) | 0.0717 (11) | |
H25 | −0.0537 | 0.5696 | 0.1109 | 0.086* | |
C26 | 0.0117 (4) | 0.6440 (2) | 0.1136 (3) | 0.0890 (14) | |
H26 | −0.0389 | 0.6648 | 0.0925 | 0.107* | |
C27 | 0.0936 (4) | 0.67025 (19) | 0.1326 (3) | 0.0868 (14) | |
H27 | 0.0980 | 0.7083 | 0.1229 | 0.104* | |
C28 | 0.1701 (3) | 0.64179 (17) | 0.1659 (3) | 0.0719 (11) | |
H28 | 0.2260 | 0.6597 | 0.1788 | 0.086* | |
C29 | 0.1597 (3) | 0.58505 (15) | 0.1791 (2) | 0.0552 (9) | |
C30 | 0.4039 (3) | 0.31674 (17) | 0.3493 (3) | 0.0644 (10) | |
C31 | 0.4517 (3) | 0.26224 (16) | 0.3693 (2) | 0.0609 (10) | |
C32 | 0.5402 (3) | 0.2529 (2) | 0.4028 (3) | 0.0829 (13) | |
H32 | 0.5790 | 0.2825 | 0.4183 | 0.099* | |
C33 | 0.5698 (3) | 0.1989 (2) | 0.4128 (3) | 0.0930 (15) | |
H33 | 0.6293 | 0.1920 | 0.4356 | 0.112* | |
C34 | 0.5131 (3) | 0.1551 (2) | 0.3898 (3) | 0.0886 (14) | |
H34 | 0.5356 | 0.1189 | 0.3961 | 0.106* | |
C35 | 0.4238 (3) | 0.16317 (18) | 0.3578 (3) | 0.0767 (12) | |
H35 | 0.3848 | 0.1334 | 0.3434 | 0.092* | |
C36 | 0.3952 (3) | 0.21765 (16) | 0.3481 (2) | 0.0603 (10) | |
C37 | 0.2366 (6) | 0.4030 (3) | 0.4625 (3) | 0.133 (2) | |
H37B | 0.2578 | 0.4244 | 0.5125 | 0.159* | |
H37A | 0.2610 | 0.3656 | 0.4697 | 0.159* | |
C38 | 0.1331 (6) | 0.4001 (3) | 0.4586 (4) | 0.148 (3) | |
H38A | 0.1094 | 0.4356 | 0.4371 | 0.178* | |
H38B | 0.1147 | 0.3964 | 0.5166 | 0.178* | |
C39 | 0.0860 (5) | 0.3546 (3) | 0.4056 (5) | 0.131 (3) | |
H39A | 0.1183 | 0.3197 | 0.4171 | 0.157* | |
H39B | 0.0235 | 0.3502 | 0.4227 | 0.157* | |
C40 | 0.0390 (3) | 0.3188 (2) | 0.2654 (5) | 0.110 (2) | |
H40A | 0.0664 | 0.2838 | 0.2848 | 0.132* | |
H40B | −0.0262 | 0.3175 | 0.2747 | 0.132* | |
C41 | 0.0511 (4) | 0.3256 (2) | 0.1727 (4) | 0.1069 (18) | |
H41A | 0.0236 | 0.2940 | 0.1421 | 0.128* | |
H41B | 0.0188 | 0.3589 | 0.1523 | 0.128* | |
C42 | 0.1615 (5) | 0.3407 (2) | 0.0647 (3) | 0.114 (2) | |
H42B | 0.1285 | 0.3744 | 0.0474 | 0.137* | |
H42A | 0.1349 | 0.3103 | 0.0307 | 0.137* | |
C43 | 0.2618 (5) | 0.3473 (3) | 0.0451 (4) | 0.124 (2) | |
H43A | 0.2966 | 0.3171 | 0.0726 | 0.149* | |
H43B | 0.2657 | 0.3431 | −0.0160 | 0.149* | |
C44 | 0.3059 (4) | 0.3991 (3) | 0.0706 (3) | 0.1065 (18) | |
H44B | 0.3608 | 0.4037 | 0.0396 | 0.128* | |
H44A | 0.2645 | 0.4296 | 0.0548 | 0.128* | |
O1W | 0.7901 (12) | 0.2850 (5) | 0.4846 (8) | 0.108 (5) | 0.25 |
H3A | 0.531 (4) | 0.426 (2) | 0.296 (4) | 0.14 (2)* | |
H4A | 0.677 (3) | 0.514 (2) | 0.140 (3) | 0.098 (16)* | |
H9 | 0.054 (4) | 0.398 (2) | 0.314 (3) | 0.12 (2)* | |
H5B | 0.859 (3) | 0.370 (2) | 0.176 (3) | 0.098 (16)* | |
H12A | 0.334 (4) | 0.424 (2) | 0.379 (4) | 0.118* | |
H12B | 0.261 (4) | 0.461 (2) | 0.384 (3) | 0.118* | |
H5A | 0.877 (3) | 0.431 (2) | 0.177 (3) | 0.097 (17)* | |
H10B | 0.371 (3) | 0.383 (2) | 0.181 (3) | 0.088 (18)* | |
H10A | 0.349 (4) | 0.440 (2) | 0.173 (3) | 0.13 (2)* | |
H6A | 0.805 (5) | 0.374 (3) | 0.362 (4) | 0.156* | |
H6B | 0.738 (3) | 0.3587 (19) | 0.412 (3) | 0.086 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.05049 (17) | 0.05383 (16) | 0.05555 (16) | 0.00683 (13) | 0.00069 (12) | 0.00101 (12) |
S1 | 0.0504 (5) | 0.0537 (5) | 0.0710 (6) | −0.0022 (4) | −0.0094 (5) | 0.0021 (5) |
S2A | 0.0454 (19) | 0.0487 (11) | 0.115 (2) | 0.0051 (13) | 0.0012 (16) | −0.0089 (9) |
S2B | 0.047 (10) | 0.041 (5) | 0.24 (3) | 0.003 (5) | 0.035 (13) | −0.010 (10) |
O1 | 0.0475 (16) | 0.0698 (17) | 0.101 (2) | 0.0050 (13) | 0.0063 (14) | −0.0072 (15) |
O2 | 0.077 (2) | 0.0789 (19) | 0.0693 (18) | −0.0143 (15) | −0.0192 (15) | 0.0115 (14) |
O3 | 0.0621 (18) | 0.0602 (18) | 0.109 (2) | 0.0129 (15) | −0.0057 (16) | 0.0018 (16) |
O4A | 0.100 (4) | 0.069 (2) | 0.096 (5) | 0.013 (2) | −0.034 (4) | −0.007 (3) |
O4B | 0.100 (4) | 0.069 (2) | 0.096 (5) | 0.013 (2) | −0.034 (4) | −0.007 (3) |
O5A | 0.054 (4) | 0.073 (4) | 0.165 (8) | 0.007 (3) | 0.029 (5) | −0.014 (5) |
O5B | 0.07 (2) | 0.085 (16) | 0.14 (3) | −0.003 (14) | 0.05 (2) | 0.01 (2) |
O6 | 0.0571 (18) | 0.0647 (19) | 0.154 (3) | 0.0128 (16) | 0.0034 (18) | −0.0160 (19) |
N1 | 0.052 (2) | 0.0432 (17) | 0.100 (3) | 0.0019 (15) | 0.0026 (17) | −0.0047 (16) |
N2 | 0.0528 (19) | 0.0464 (17) | 0.072 (2) | 0.0008 (14) | −0.0078 (15) | −0.0032 (15) |
N3 | 0.067 (2) | 0.074 (2) | 0.078 (2) | −0.008 (2) | 0.0131 (18) | −0.0050 (19) |
N4 | 0.064 (2) | 0.066 (2) | 0.086 (3) | 0.0021 (19) | −0.0110 (19) | −0.0064 (19) |
N5 | 0.055 (2) | 0.069 (2) | 0.085 (3) | −0.006 (2) | 0.0137 (19) | −0.015 (2) |
N6 | 0.109 (4) | 0.086 (3) | 0.075 (3) | −0.001 (3) | −0.009 (2) | 0.018 (2) |
C1 | 0.050 (2) | 0.054 (2) | 0.066 (2) | 0.0076 (19) | 0.0007 (18) | −0.0044 (18) |
C2 | 0.047 (2) | 0.058 (2) | 0.059 (2) | 0.0039 (18) | 0.0028 (17) | −0.0057 (17) |
C3 | 0.050 (2) | 0.071 (3) | 0.084 (3) | 0.010 (2) | −0.006 (2) | −0.007 (2) |
C4 | 0.051 (3) | 0.085 (3) | 0.104 (3) | −0.005 (2) | −0.011 (2) | −0.013 (3) |
C5 | 0.061 (3) | 0.064 (3) | 0.117 (4) | −0.012 (2) | −0.011 (3) | −0.003 (2) |
C6 | 0.057 (3) | 0.058 (3) | 0.096 (3) | 0.000 (2) | −0.009 (2) | 0.003 (2) |
C7 | 0.047 (2) | 0.054 (2) | 0.065 (2) | −0.0012 (18) | −0.0006 (17) | −0.0007 (18) |
C8 | 0.056 (3) | 0.052 (2) | 0.081 (3) | 0.0045 (19) | 0.009 (2) | −0.007 (2) |
C9 | 0.061 (3) | 0.053 (2) | 0.071 (3) | −0.002 (2) | 0.012 (2) | −0.0054 (19) |
C10 | 0.062 (3) | 0.079 (3) | 0.103 (4) | −0.008 (2) | 0.010 (2) | −0.015 (3) |
C11 | 0.085 (4) | 0.077 (3) | 0.102 (4) | −0.031 (3) | 0.014 (3) | −0.019 (3) |
C12 | 0.108 (4) | 0.053 (3) | 0.089 (3) | −0.007 (3) | 0.003 (3) | −0.005 (2) |
C13 | 0.089 (3) | 0.048 (2) | 0.089 (3) | −0.001 (2) | 0.000 (3) | −0.006 (2) |
C14 | 0.066 (3) | 0.049 (2) | 0.071 (3) | −0.001 (2) | 0.007 (2) | −0.0045 (18) |
C15 | 0.109 (4) | 0.138 (5) | 0.058 (3) | −0.002 (4) | −0.003 (3) | 0.008 (3) |
C16 | 0.099 (4) | 0.122 (4) | 0.075 (3) | −0.018 (3) | 0.020 (3) | −0.006 (3) |
C17 | 0.090 (4) | 0.094 (4) | 0.095 (4) | −0.009 (3) | 0.014 (3) | −0.019 (3) |
C18 | 0.044 (2) | 0.061 (3) | 0.129 (4) | 0.013 (2) | −0.015 (2) | −0.016 (3) |
C19 | 0.073 (3) | 0.067 (3) | 0.107 (4) | −0.007 (2) | −0.016 (3) | 0.006 (3) |
C20 | 0.113 (4) | 0.107 (4) | 0.059 (3) | −0.028 (3) | −0.029 (3) | 0.017 (3) |
C21 | 0.114 (5) | 0.121 (5) | 0.072 (3) | 0.005 (4) | 0.029 (3) | 0.012 (3) |
C22 | 0.098 (4) | 0.136 (5) | 0.082 (4) | 0.003 (4) | 0.021 (3) | −0.015 (3) |
Cd2 | 0.05405 (18) | 0.05503 (17) | 0.05806 (17) | −0.00392 (13) | 0.00148 (12) | −0.00233 (13) |
S3 | 0.0501 (6) | 0.0484 (5) | 0.0678 (6) | −0.0010 (4) | −0.0023 (5) | 0.0017 (4) |
S4 | 0.0504 (6) | 0.0509 (6) | 0.0850 (7) | 0.0008 (4) | −0.0039 (5) | 0.0068 (5) |
O7 | 0.0793 (19) | 0.0541 (15) | 0.0653 (16) | −0.0020 (14) | −0.0159 (14) | −0.0025 (13) |
O8 | 0.0451 (15) | 0.0739 (18) | 0.094 (2) | 0.0004 (13) | 0.0104 (14) | 0.0034 (15) |
O9 | 0.0546 (18) | 0.0698 (19) | 0.107 (2) | −0.0147 (15) | −0.0063 (15) | 0.0085 (16) |
O10 | 0.0582 (18) | 0.075 (2) | 0.125 (3) | 0.0015 (15) | 0.0196 (17) | 0.0243 (17) |
O11 | 0.078 (2) | 0.0689 (19) | 0.086 (2) | 0.0045 (15) | −0.0261 (16) | −0.0091 (15) |
O12 | 0.080 (2) | 0.0629 (19) | 0.133 (3) | −0.0175 (17) | −0.0184 (19) | 0.0037 (18) |
N7 | 0.059 (2) | 0.0457 (18) | 0.083 (2) | 0.0020 (15) | −0.0080 (17) | 0.0074 (15) |
N8 | 0.0480 (19) | 0.0464 (17) | 0.0720 (19) | −0.0024 (14) | −0.0013 (15) | 0.0007 (14) |
N9 | 0.072 (3) | 0.083 (3) | 0.128 (4) | 0.019 (2) | 0.038 (2) | 0.024 (3) |
N10 | 0.063 (2) | 0.072 (3) | 0.077 (3) | 0.015 (2) | 0.0134 (19) | 0.003 (2) |
N11 | 0.076 (3) | 0.069 (2) | 0.104 (3) | −0.003 (2) | −0.025 (2) | −0.002 (2) |
N12 | 0.139 (4) | 0.069 (2) | 0.063 (2) | 0.016 (3) | −0.018 (3) | −0.005 (2) |
C23 | 0.047 (2) | 0.060 (2) | 0.062 (2) | −0.0039 (19) | 0.0041 (18) | 0.0013 (18) |
C24 | 0.052 (2) | 0.058 (2) | 0.052 (2) | 0.0032 (18) | 0.0052 (17) | −0.0006 (17) |
C25 | 0.063 (3) | 0.079 (3) | 0.071 (3) | 0.008 (2) | −0.009 (2) | 0.006 (2) |
C26 | 0.104 (4) | 0.073 (3) | 0.085 (3) | 0.022 (3) | −0.027 (3) | 0.008 (2) |
C27 | 0.110 (4) | 0.058 (3) | 0.087 (3) | 0.009 (3) | −0.027 (3) | 0.010 (2) |
C28 | 0.080 (3) | 0.059 (3) | 0.074 (3) | −0.006 (2) | −0.010 (2) | 0.008 (2) |
C29 | 0.060 (2) | 0.051 (2) | 0.054 (2) | 0.0010 (18) | −0.0018 (18) | 0.0027 (16) |
C30 | 0.059 (3) | 0.058 (3) | 0.075 (3) | −0.002 (2) | −0.003 (2) | 0.004 (2) |
C31 | 0.053 (2) | 0.064 (3) | 0.064 (2) | 0.000 (2) | −0.0033 (19) | 0.0052 (19) |
C32 | 0.065 (3) | 0.079 (3) | 0.102 (4) | 0.000 (2) | −0.014 (3) | 0.005 (3) |
C33 | 0.055 (3) | 0.102 (4) | 0.119 (4) | 0.015 (3) | −0.017 (3) | 0.008 (3) |
C34 | 0.070 (3) | 0.073 (3) | 0.120 (4) | 0.022 (3) | −0.013 (3) | 0.007 (3) |
C35 | 0.070 (3) | 0.060 (3) | 0.098 (3) | 0.008 (2) | −0.007 (2) | 0.003 (2) |
C36 | 0.054 (2) | 0.060 (2) | 0.066 (2) | 0.0043 (19) | −0.0009 (19) | 0.0033 (19) |
C37 | 0.195 (8) | 0.146 (6) | 0.056 (3) | 0.049 (5) | 0.001 (4) | 0.004 (3) |
C38 | 0.205 (9) | 0.163 (7) | 0.082 (4) | 0.072 (7) | 0.050 (5) | 0.007 (4) |
C39 | 0.132 (5) | 0.134 (6) | 0.137 (6) | 0.051 (5) | 0.080 (5) | 0.048 (5) |
C40 | 0.057 (3) | 0.066 (3) | 0.208 (7) | −0.011 (2) | 0.004 (4) | 0.034 (4) |
C41 | 0.072 (4) | 0.078 (3) | 0.167 (6) | 0.000 (3) | −0.026 (4) | −0.004 (4) |
C42 | 0.137 (5) | 0.121 (5) | 0.077 (4) | 0.024 (4) | −0.050 (4) | −0.026 (3) |
C43 | 0.155 (6) | 0.138 (6) | 0.079 (4) | 0.023 (5) | 0.008 (4) | −0.017 (4) |
C44 | 0.121 (5) | 0.123 (5) | 0.078 (4) | 0.025 (4) | 0.025 (3) | 0.010 (3) |
O1W | 0.196 (16) | 0.056 (7) | 0.072 (8) | 0.005 (8) | −0.002 (9) | 0.003 (6) |
Cd1—N6 | 2.303 (4) | C22—H22A | 0.97 |
Cd1—N5 | 2.306 (3) | C22—H22B | 0.97 |
Cd1—N4 | 2.363 (4) | Cd2—N10 | 2.294 (4) |
Cd1—N3 | 2.397 (4) | Cd2—N12 | 2.306 (4) |
Cd1—N1 | 2.443 (3) | Cd2—N9 | 2.346 (4) |
Cd1—N2 | 2.464 (3) | Cd2—N11 | 2.373 (4) |
S1—O1 | 1.434 (3) | Cd2—N7 | 2.458 (3) |
S1—O2 | 1.438 (3) | Cd2—N8 | 2.470 (3) |
S1—N2 | 1.618 (3) | S3—O8 | 1.440 (3) |
S1—C7 | 1.759 (4) | S3—O7 | 1.445 (3) |
S2A—O5A | 1.440 (10) | S3—N8 | 1.613 (3) |
S2A—O4A | 1.483 (9) | S3—C29 | 1.754 (4) |
S2A—N1 | 1.595 (6) | S4—O10 | 1.426 (3) |
S2A—C14 | 1.740 (6) | S4—O11 | 1.441 (3) |
S2B—O4B | 1.21 (4) | S4—N7 | 1.616 (3) |
S2B—O5B | 1.47 (5) | S4—C36 | 1.761 (4) |
S2B—N1 | 1.79 (3) | O9—C23 | 1.224 (4) |
S2B—C14 | 1.93 (3) | O12—C30 | 1.227 (5) |
O3—C1 | 1.230 (4) | N7—C30 | 1.349 (5) |
O6—C8 | 1.224 (4) | N8—C23 | 1.369 (4) |
N1—C8 | 1.361 (5) | N9—C39 | 1.430 (7) |
N2—C1 | 1.351 (4) | N9—C40 | 1.493 (7) |
N3—C17 | 1.435 (6) | N9—H9 | 0.88 (5) |
N3—C18 | 1.481 (5) | N10—C44 | 1.443 (6) |
N3—H3A | 0.99 (6) | N10—H10B | 0.80 (5) |
N4—C19 | 1.443 (5) | N10—H10A | 0.94 (6) |
N4—C20 | 1.480 (6) | N11—C41 | 1.451 (6) |
N4—H4A | 0.96 (5) | N11—C42 | 1.457 (6) |
N5—C22 | 1.432 (6) | N11—H11A | 0.91 |
N5—H5B | 0.98 (5) | N12—C37 | 1.479 (7) |
N5—H5A | 0.87 (5) | N12—H12A | 0.88 (5) |
N6—C15 | 1.527 (6) | N12—H12B | 0.81 (5) |
N6—H6A | 0.85 (6) | C23—C24 | 1.499 (5) |
N6—H6B | 0.98 (4) | C24—C29 | 1.376 (5) |
C1—C2 | 1.498 (5) | C24—C25 | 1.384 (5) |
C2—C3 | 1.375 (5) | C25—C26 | 1.380 (6) |
C2—C7 | 1.383 (5) | C25—H25 | 0.93 |
C3—C4 | 1.371 (6) | C26—C27 | 1.363 (6) |
C3—H3 | 0.93 | C26—H26 | 0.93 |
C4—C5 | 1.366 (6) | C27—C28 | 1.378 (6) |
C4—H4 | 0.93 | C27—H27 | 0.93 |
C5—C6 | 1.380 (5) | C28—C29 | 1.387 (5) |
C5—H5 | 0.93 | C28—H28 | 0.93 |
C6—C7 | 1.365 (5) | C30—C31 | 1.505 (5) |
C6—H6 | 0.93 | C31—C32 | 1.375 (5) |
C8—C9 | 1.491 (5) | C31—C36 | 1.377 (5) |
C9—C14 | 1.367 (5) | C32—C33 | 1.371 (6) |
C9—C10 | 1.370 (6) | C32—H32 | 0.93 |
C10—C11 | 1.394 (6) | C33—C34 | 1.370 (6) |
C10—H10 | 0.93 | C33—H33 | 0.93 |
C11—C12 | 1.368 (6) | C34—C35 | 1.375 (6) |
C11—H11 | 0.93 | C34—H34 | 0.93 |
C12—C13 | 1.368 (6) | C35—C36 | 1.378 (5) |
C12—H12 | 0.93 | C35—H35 | 0.93 |
C13—C14 | 1.382 (5) | C37—C38 | 1.503 (9) |
C13—H13 | 0.93 | C37—H37B | 0.97 |
C15—C16 | 1.484 (7) | C37—H37A | 0.97 |
C15—H15B | 0.97 | C38—C39 | 1.511 (10) |
C15—H15A | 0.97 | C38—H38A | 0.97 |
C16—C17 | 1.483 (7) | C38—H38B | 0.97 |
C16—H16A | 0.97 | C39—H39A | 0.97 |
C16—H16B | 0.97 | C39—H39B | 0.97 |
C17—H17B | 0.97 | C40—C41 | 1.486 (8) |
C17—H17A | 0.97 | C40—H40A | 0.97 |
C18—C19 | 1.472 (6) | C40—H40B | 0.97 |
C18—H18B | 0.97 | C41—H41A | 0.97 |
C18—H18A | 0.97 | C41—H41B | 0.97 |
C19—H19B | 0.97 | C42—C43 | 1.519 (8) |
C19—H19A | 0.97 | C42—H42B | 0.97 |
C20—C21 | 1.540 (7) | C42—H42A | 0.97 |
C20—H20B | 0.97 | C43—C44 | 1.443 (8) |
C20—H20A | 0.97 | C43—H43A | 0.97 |
C21—C22 | 1.443 (7) | C43—H43B | 0.97 |
C21—H21B | 0.97 | C44—H44B | 0.97 |
C21—H21A | 0.97 | C44—H44A | 0.97 |
N6—Cd1—N5 | 109.60 (16) | N5—C22—H22A | 108.9 |
N6—Cd1—N4 | 161.19 (15) | C21—C22—H22A | 108.9 |
N5—Cd1—N4 | 87.56 (14) | N5—C22—H22B | 108.9 |
N6—Cd1—N3 | 87.97 (15) | C21—C22—H22B | 108.9 |
N5—Cd1—N3 | 162.43 (14) | H22A—C22—H22B | 107.8 |
N4—Cd1—N3 | 74.97 (13) | N10—Cd2—N12 | 108.84 (18) |
N6—Cd1—N1 | 90.54 (14) | N10—Cd2—N9 | 160.43 (17) |
N5—Cd1—N1 | 84.02 (13) | N12—Cd2—N9 | 90.24 (19) |
N4—Cd1—N1 | 99.13 (12) | N10—Cd2—N11 | 86.14 (15) |
N3—Cd1—N1 | 96.76 (12) | N12—Cd2—N11 | 163.22 (16) |
N6—Cd1—N2 | 84.27 (14) | N9—Cd2—N11 | 75.62 (16) |
N5—Cd1—N2 | 84.86 (13) | N10—Cd2—N7 | 88.55 (14) |
N4—Cd1—N2 | 89.84 (12) | N12—Cd2—N7 | 81.83 (13) |
N3—Cd1—N2 | 96.72 (12) | N9—Cd2—N7 | 98.76 (14) |
N1—Cd1—N2 | 165.37 (10) | N11—Cd2—N7 | 91.31 (12) |
O1—S1—O2 | 115.02 (18) | N10—Cd2—N8 | 83.72 (13) |
O1—S1—N2 | 110.82 (17) | N12—Cd2—N8 | 86.66 (12) |
O2—S1—N2 | 110.55 (17) | N9—Cd2—N8 | 93.35 (13) |
O1—S1—C7 | 111.05 (17) | N11—Cd2—N8 | 102.90 (11) |
O2—S1—C7 | 111.27 (17) | N7—Cd2—N8 | 163.28 (10) |
N2—S1—C7 | 96.67 (17) | O8—S3—O7 | 114.31 (17) |
O5A—S2A—O4A | 111.9 (5) | O8—S3—N8 | 110.96 (16) |
O5A—S2A—N1 | 112.0 (5) | O7—S3—N8 | 111.12 (16) |
O4A—S2A—N1 | 110.5 (3) | O8—S3—C29 | 110.96 (17) |
O5A—S2A—C14 | 111.3 (5) | O7—S3—C29 | 110.95 (16) |
O4A—S2A—C14 | 111.9 (4) | N8—S3—C29 | 97.29 (17) |
N1—S2A—C14 | 98.5 (3) | O10—S4—O11 | 115.0 (2) |
O4B—S2B—O5B | 127 (3) | O10—S4—N7 | 111.23 (18) |
O4B—S2B—N1 | 114 (3) | O11—S4—N7 | 109.84 (17) |
O5B—S2B—N1 | 106 (3) | O10—S4—C36 | 111.16 (19) |
O4B—S2B—C14 | 111 (3) | O11—S4—C36 | 111.40 (18) |
O5B—S2B—C14 | 105 (3) | N7—S4—C36 | 96.80 (18) |
N1—S2B—C14 | 85.5 (13) | C30—N7—S4 | 112.0 (3) |
C8—N1—S2A | 110.0 (3) | C30—N7—Cd2 | 122.1 (2) |
C8—N1—S2B | 116.0 (9) | S4—N7—Cd2 | 125.46 (17) |
C8—N1—Cd1 | 125.0 (2) | C23—N8—S3 | 111.3 (2) |
S2A—N1—Cd1 | 124.3 (2) | C23—N8—Cd2 | 127.2 (2) |
S2B—N1—Cd1 | 118.9 (9) | S3—N8—Cd2 | 121.55 (16) |
C1—N2—S1 | 112.0 (3) | C39—N9—C40 | 111.6 (5) |
C1—N2—Cd1 | 121.4 (2) | C39—N9—Cd2 | 116.8 (4) |
S1—N2—Cd1 | 126.08 (16) | C40—N9—Cd2 | 108.8 (3) |
C17—N3—C18 | 112.5 (4) | C39—N9—H9 | 100 (4) |
C17—N3—Cd1 | 116.5 (3) | C40—N9—H9 | 117 (4) |
C18—N3—Cd1 | 106.9 (3) | Cd2—N9—H9 | 102 (4) |
C17—N3—H3A | 103 (3) | C44—N10—Cd2 | 120.5 (3) |
C18—N3—H3A | 107 (3) | C44—N10—H10B | 119 (3) |
Cd1—N3—H3A | 111 (3) | Cd2—N10—H10B | 99 (3) |
C19—N4—C20 | 115.1 (4) | C44—N10—H10A | 107 (3) |
C19—N4—Cd1 | 109.1 (3) | Cd2—N10—H10A | 101 (3) |
C20—N4—Cd1 | 114.1 (3) | H10B—N10—H10A | 108 (5) |
C19—N4—H4A | 107 (3) | C41—N11—C42 | 114.0 (4) |
C20—N4—H4A | 107 (3) | C41—N11—Cd2 | 108.3 (3) |
Cd1—N4—H4A | 104 (3) | C42—N11—Cd2 | 118.1 (3) |
C22—N5—Cd1 | 120.4 (3) | C41—N11—H11A | 105.1 |
C22—N5—H5B | 109 (3) | C42—N11—H11A | 105.0 |
Cd1—N5—H5B | 104 (3) | Cd2—N11—H11A | 105.0 |
C22—N5—H5A | 115 (3) | C37—N12—Cd2 | 114.4 (4) |
Cd1—N5—H5A | 100 (3) | C37—N12—H12A | 119 (4) |
H5B—N5—H5A | 108 (4) | Cd2—N12—H12A | 96 (4) |
C15—N6—Cd1 | 115.2 (3) | C37—N12—H12B | 110 (4) |
C15—N6—H6A | 146 (5) | Cd2—N12—H12B | 107 (4) |
Cd1—N6—H6A | 91 (5) | H12A—N12—H12B | 110 (6) |
C15—N6—H6B | 85 (3) | O9—C23—N8 | 123.9 (4) |
Cd1—N6—H6B | 132 (3) | O9—C23—C24 | 123.6 (4) |
H6A—N6—H6B | 94 (5) | N8—C23—C24 | 112.5 (3) |
O3—C1—N2 | 124.1 (4) | C29—C24—C25 | 120.0 (4) |
O3—C1—C2 | 123.1 (4) | C29—C24—C23 | 111.6 (3) |
N2—C1—C2 | 112.8 (3) | C25—C24—C23 | 128.5 (4) |
C3—C2—C7 | 119.8 (4) | C26—C25—C24 | 118.0 (4) |
C3—C2—C1 | 128.9 (4) | C26—C25—H25 | 121.0 |
C7—C2—C1 | 111.3 (3) | C24—C25—H25 | 121.0 |
C4—C3—C2 | 118.2 (4) | C27—C26—C25 | 121.4 (4) |
C4—C3—H3 | 120.9 | C27—C26—H26 | 119.3 |
C2—C3—H3 | 120.9 | C25—C26—H26 | 119.3 |
C5—C4—C3 | 121.8 (4) | C26—C27—C28 | 121.7 (4) |
C5—C4—H4 | 119.1 | C26—C27—H27 | 119.1 |
C3—C4—H4 | 119.1 | C28—C27—H27 | 119.1 |
C4—C5—C6 | 120.4 (4) | C27—C28—C29 | 116.7 (4) |
C4—C5—H5 | 119.8 | C27—C28—H28 | 121.6 |
C6—C5—H5 | 119.8 | C29—C28—H28 | 121.6 |
C7—C6—C5 | 117.9 (4) | C24—C29—C28 | 122.1 (4) |
C7—C6—H6 | 121.0 | C24—C29—S3 | 107.3 (3) |
C5—C6—H6 | 121.0 | C28—C29—S3 | 130.5 (3) |
C6—C7—C2 | 121.8 (4) | O12—C30—N7 | 124.9 (4) |
C6—C7—S1 | 130.9 (3) | O12—C30—C31 | 122.5 (4) |
C2—C7—S1 | 107.3 (3) | N7—C30—C31 | 112.6 (3) |
O6—C8—N1 | 123.2 (4) | C32—C31—C36 | 119.6 (4) |
O6—C8—C9 | 123.5 (4) | C32—C31—C30 | 129.0 (4) |
N1—C8—C9 | 113.3 (3) | C36—C31—C30 | 111.4 (3) |
C14—C9—C10 | 120.3 (4) | C33—C32—C31 | 118.4 (4) |
C14—C9—C8 | 111.4 (4) | C33—C32—H32 | 120.8 |
C10—C9—C8 | 128.3 (4) | C31—C32—H32 | 120.8 |
C9—C10—C11 | 117.7 (4) | C34—C33—C32 | 121.2 (4) |
C9—C10—H10 | 121.1 | C34—C33—H33 | 119.4 |
C11—C10—H10 | 121.1 | C32—C33—H33 | 119.4 |
C12—C11—C10 | 121.1 (4) | C33—C34—C35 | 121.6 (4) |
C12—C11—H11 | 119.5 | C33—C34—H34 | 119.2 |
C10—C11—H11 | 119.5 | C35—C34—H34 | 119.2 |
C11—C12—C13 | 121.5 (4) | C34—C35—C36 | 116.5 (4) |
C11—C12—H12 | 119.3 | C34—C35—H35 | 121.8 |
C13—C12—H12 | 119.3 | C36—C35—H35 | 121.8 |
C12—C13—C14 | 116.9 (4) | C31—C36—C35 | 122.7 (4) |
C12—C13—H13 | 121.6 | C31—C36—S4 | 107.1 (3) |
C14—C13—H13 | 121.6 | C35—C36—S4 | 130.2 (3) |
C9—C14—C13 | 122.6 (4) | N12—C37—C38 | 114.5 (5) |
C9—C14—S2A | 106.5 (3) | N12—C37—H37B | 108.6 |
C13—C14—S2A | 130.8 (4) | C38—C37—H37B | 108.6 |
C9—C14—S2B | 112.1 (9) | N12—C37—H37A | 108.6 |
C13—C14—S2B | 124.8 (10) | C38—C37—H37A | 108.6 |
C16—C15—N6 | 115.8 (4) | H37B—C37—H37A | 107.6 |
C16—C15—H15B | 108.3 | C37—C38—C39 | 118.1 (6) |
N6—C15—H15B | 108.3 | C37—C38—H38A | 107.8 |
C16—C15—H15A | 108.3 | C39—C38—H38A | 107.8 |
N6—C15—H15A | 108.3 | C37—C38—H38B | 107.8 |
H15B—C15—H15A | 107.4 | C39—C38—H38B | 107.8 |
C17—C16—C15 | 118.0 (4) | H38A—C38—H38B | 107.1 |
C17—C16—H16A | 107.8 | N9—C39—C38 | 113.0 (5) |
C15—C16—H16A | 107.8 | N9—C39—H39A | 109.0 |
C17—C16—H16B | 107.8 | C38—C39—H39A | 109.0 |
C15—C16—H16B | 107.8 | N9—C39—H39B | 109.0 |
H16A—C16—H16B | 107.2 | C38—C39—H39B | 109.0 |
N3—C17—C16 | 115.3 (4) | H39A—C39—H39B | 107.8 |
N3—C17—H17B | 108.5 | C41—C40—N9 | 111.3 (4) |
C16—C17—H17B | 108.5 | C41—C40—H40A | 109.4 |
N3—C17—H17A | 108.5 | N9—C40—H40A | 109.4 |
C16—C17—H17A | 108.5 | C41—C40—H40B | 109.4 |
H17B—C17—H17A | 107.5 | N9—C40—H40B | 109.4 |
C19—C18—N3 | 112.7 (3) | H40A—C40—H40B | 108.0 |
C19—C18—H18B | 109.0 | N11—C41—C40 | 112.5 (4) |
N3—C18—H18B | 109.0 | N11—C41—H41A | 109.1 |
C19—C18—H18A | 109.0 | C40—C41—H41A | 109.1 |
N3—C18—H18A | 109.0 | N11—C41—H41B | 109.1 |
H18B—C18—H18A | 107.8 | C40—C41—H41B | 109.1 |
N4—C19—C18 | 111.4 (4) | H41A—C41—H41B | 107.8 |
N4—C19—H19B | 109.3 | N11—C42—C43 | 114.5 (4) |
C18—C19—H19B | 109.3 | N11—C42—H42B | 108.6 |
N4—C19—H19A | 109.3 | C43—C42—H42B | 108.6 |
C18—C19—H19A | 109.3 | N11—C42—H42A | 108.6 |
H19B—C19—H19A | 108.0 | C43—C42—H42A | 108.6 |
N4—C20—C21 | 110.7 (4) | H42B—C42—H42A | 107.6 |
N4—C20—H20B | 109.5 | C44—C43—C42 | 116.7 (5) |
C21—C20—H20B | 109.5 | C44—C43—H43A | 108.1 |
N4—C20—H20A | 109.5 | C42—C43—H43A | 108.1 |
C21—C20—H20A | 109.5 | C44—C43—H43B | 108.1 |
H20B—C20—H20A | 108.1 | C42—C43—H43B | 108.1 |
C22—C21—C20 | 116.4 (5) | H43A—C43—H43B | 107.3 |
C22—C21—H21B | 108.2 | N10—C44—C43 | 113.6 (5) |
C20—C21—H21B | 108.2 | N10—C44—H44B | 108.8 |
C22—C21—H21A | 108.2 | C43—C44—H44B | 108.8 |
C20—C21—H21A | 108.2 | N10—C44—H44A | 108.8 |
H21B—C21—H21A | 107.3 | C43—C44—H44A | 108.8 |
N5—C22—C21 | 113.2 (5) | H44B—C44—H44A | 107.7 |
O5A—S2A—N1—C8 | 121.1 (6) | O5B—S2B—C14—S2A | −159 (7) |
O4A—S2A—N1—C8 | −113.4 (4) | N1—S2B—C14—S2A | −53 (4) |
C14—S2A—N1—C8 | 4.0 (4) | Cd1—N6—C15—C16 | 54.7 (6) |
O5A—S2A—N1—S2B | 2 (5) | N6—C15—C16—C17 | −74.5 (6) |
O4A—S2A—N1—S2B | 127 (5) | C18—N3—C17—C16 | −177.8 (4) |
C14—S2A—N1—S2B | −115 (5) | Cd1—N3—C17—C16 | −53.8 (5) |
O5A—S2A—N1—Cd1 | −68.2 (6) | C15—C16—C17—N3 | 74.1 (6) |
O4A—S2A—N1—Cd1 | 57.3 (4) | C17—N3—C18—C19 | 169.4 (4) |
C14—S2A—N1—Cd1 | 174.6 (2) | Cd1—N3—C18—C19 | 40.2 (4) |
O4B—S2B—N1—C8 | −122 (2) | C20—N4—C19—C18 | 173.3 (4) |
O5B—S2B—N1—C8 | 93 (3) | Cd1—N4—C19—C18 | 43.6 (4) |
C14—S2B—N1—C8 | −12.0 (17) | N3—C18—C19—N4 | −59.0 (5) |
O4B—S2B—N1—S2A | −57 (5) | C19—N4—C20—C21 | 175.0 (4) |
O5B—S2B—N1—S2A | 159 (7) | Cd1—N4—C20—C21 | −57.9 (5) |
C14—S2B—N1—S2A | 54 (4) | N4—C20—C21—C22 | 84.0 (6) |
O4B—S2B—N1—Cd1 | 61 (3) | Cd1—N5—C22—C21 | 49.9 (6) |
O5B—S2B—N1—Cd1 | −84 (3) | C20—C21—C22—N5 | −77.2 (6) |
C14—S2B—N1—Cd1 | 171.2 (4) | O10—S4—N7—C30 | 114.6 (3) |
N6—Cd1—N1—C8 | 115.0 (3) | O11—S4—N7—C30 | −117.0 (3) |
N5—Cd1—N1—C8 | −135.3 (3) | C36—S4—N7—C30 | −1.3 (3) |
N4—Cd1—N1—C8 | −48.8 (3) | O10—S4—N7—Cd2 | −73.4 (2) |
N3—Cd1—N1—C8 | 27.0 (3) | O11—S4—N7—Cd2 | 55.0 (3) |
N2—Cd1—N1—C8 | −176.0 (4) | C36—S4—N7—Cd2 | 170.7 (2) |
N6—Cd1—N1—S2A | −54.3 (3) | N10—Cd2—N7—C30 | 60.3 (3) |
N5—Cd1—N1—S2A | 55.4 (3) | N12—Cd2—N7—C30 | −49.0 (3) |
N4—Cd1—N1—S2A | 141.9 (3) | N9—Cd2—N7—C30 | −137.9 (3) |
N3—Cd1—N1—S2A | −142.3 (3) | N11—Cd2—N7—C30 | 146.4 (3) |
N2—Cd1—N1—S2A | 14.7 (6) | N8—Cd2—N7—C30 | −2.0 (6) |
N6—Cd1—N1—S2B | −68.5 (14) | N10—Cd2—N7—S4 | −111.0 (2) |
N5—Cd1—N1—S2B | 41.2 (14) | N12—Cd2—N7—S4 | 139.8 (3) |
N4—Cd1—N1—S2B | 127.7 (14) | N9—Cd2—N7—S4 | 50.8 (2) |
N3—Cd1—N1—S2B | −156.5 (14) | N11—Cd2—N7—S4 | −24.8 (2) |
N2—Cd1—N1—S2B | 0.5 (15) | N8—Cd2—N7—S4 | −173.3 (3) |
O1—S1—N2—C1 | −115.3 (3) | O8—S3—N8—C23 | −117.9 (3) |
O2—S1—N2—C1 | 116.0 (3) | O7—S3—N8—C23 | 113.7 (3) |
C7—S1—N2—C1 | 0.3 (3) | C29—S3—N8—C23 | −2.1 (3) |
O1—S1—N2—Cd1 | 73.5 (2) | O8—S3—N8—Cd2 | 61.9 (2) |
O2—S1—N2—Cd1 | −55.2 (2) | O7—S3—N8—Cd2 | −66.5 (2) |
C7—S1—N2—Cd1 | −170.9 (2) | C29—S3—N8—Cd2 | 177.71 (18) |
N6—Cd1—N2—C1 | 49.5 (3) | N10—Cd2—N8—C23 | 119.6 (3) |
N5—Cd1—N2—C1 | −60.9 (3) | N12—Cd2—N8—C23 | −131.1 (3) |
N4—Cd1—N2—C1 | −148.4 (3) | N9—Cd2—N8—C23 | −41.0 (3) |
N3—Cd1—N2—C1 | 136.7 (3) | N11—Cd2—N8—C23 | 35.0 (3) |
N1—Cd1—N2—C1 | −20.3 (6) | N7—Cd2—N8—C23 | −177.5 (3) |
N6—Cd1—N2—S1 | −140.2 (2) | N10—Cd2—N8—S3 | −60.2 (2) |
N5—Cd1—N2—S1 | 109.5 (2) | N12—Cd2—N8—S3 | 49.2 (2) |
N4—Cd1—N2—S1 | 22.0 (2) | N9—Cd2—N8—S3 | 139.2 (2) |
N3—Cd1—N2—S1 | −52.9 (2) | N11—Cd2—N8—S3 | −144.80 (19) |
N1—Cd1—N2—S1 | 150.1 (4) | N7—Cd2—N8—S3 | 2.7 (5) |
N6—Cd1—N3—C17 | 33.0 (3) | N10—Cd2—N9—C39 | 162.1 (5) |
N5—Cd1—N3—C17 | −145.2 (4) | N12—Cd2—N9—C39 | −30.6 (4) |
N4—Cd1—N3—C17 | −139.0 (4) | N11—Cd2—N9—C39 | 140.3 (4) |
N1—Cd1—N3—C17 | 123.3 (3) | N7—Cd2—N9—C39 | 51.2 (4) |
N2—Cd1—N3—C17 | −51.0 (3) | N8—Cd2—N9—C39 | −117.2 (4) |
N6—Cd1—N3—C18 | 159.8 (3) | N10—Cd2—N9—C40 | 34.7 (7) |
N5—Cd1—N3—C18 | −18.4 (6) | N12—Cd2—N9—C40 | −158.0 (3) |
N4—Cd1—N3—C18 | −12.2 (3) | N11—Cd2—N9—C40 | 12.9 (3) |
N1—Cd1—N3—C18 | −109.9 (3) | N7—Cd2—N9—C40 | −76.3 (3) |
N2—Cd1—N3—C18 | 75.8 (3) | N8—Cd2—N9—C40 | 115.3 (3) |
N6—Cd1—N4—C19 | −41.6 (6) | N12—Cd2—N10—C44 | −159.1 (4) |
N5—Cd1—N4—C19 | 162.1 (3) | N9—Cd2—N10—C44 | 7.5 (7) |
N3—Cd1—N4—C19 | −16.1 (3) | N11—Cd2—N10—C44 | 28.6 (4) |
N1—Cd1—N4—C19 | 78.5 (3) | N7—Cd2—N10—C44 | 120.0 (4) |
N2—Cd1—N4—C19 | −113.1 (3) | N8—Cd2—N10—C44 | −74.8 (4) |
N6—Cd1—N4—C20 | −171.8 (4) | N10—Cd2—N11—C41 | −157.9 (3) |
N5—Cd1—N4—C20 | 31.8 (3) | N12—Cd2—N11—C41 | 48.2 (7) |
N3—Cd1—N4—C20 | −146.3 (3) | N9—Cd2—N11—C41 | 14.9 (3) |
N1—Cd1—N4—C20 | −51.7 (3) | N7—Cd2—N11—C41 | 113.6 (3) |
N2—Cd1—N4—C20 | 116.7 (3) | N8—Cd2—N11—C41 | −75.3 (3) |
N6—Cd1—N5—C22 | 160.2 (4) | N10—Cd2—N11—C42 | −26.4 (4) |
N4—Cd1—N5—C22 | −27.7 (4) | N12—Cd2—N11—C42 | 179.7 (5) |
N3—Cd1—N5—C22 | −21.7 (7) | N9—Cd2—N11—C42 | 146.4 (4) |
N1—Cd1—N5—C22 | 71.8 (4) | N7—Cd2—N11—C42 | −114.9 (4) |
N2—Cd1—N5—C22 | −117.7 (4) | N8—Cd2—N11—C42 | 56.2 (4) |
N5—Cd1—N6—C15 | 147.4 (4) | N10—Cd2—N12—C37 | −154.4 (4) |
N4—Cd1—N6—C15 | −7.4 (7) | N9—Cd2—N12—C37 | 30.0 (4) |
N3—Cd1—N6—C15 | −32.0 (4) | N11—Cd2—N12—C37 | −2.2 (8) |
N1—Cd1—N6—C15 | −128.8 (4) | N7—Cd2—N12—C37 | −68.8 (4) |
N2—Cd1—N6—C15 | 64.9 (4) | N8—Cd2—N12—C37 | 123.4 (4) |
S1—N2—C1—O3 | 179.9 (3) | S3—N8—C23—O9 | −178.5 (3) |
Cd1—N2—C1—O3 | −8.5 (5) | Cd2—N8—C23—O9 | 1.7 (5) |
S1—N2—C1—C2 | −0.2 (4) | S3—N8—C23—C24 | 0.9 (4) |
Cd1—N2—C1—C2 | 171.4 (2) | Cd2—N8—C23—C24 | −179.0 (2) |
O3—C1—C2—C3 | −0.8 (6) | O9—C23—C24—C29 | −179.4 (4) |
N2—C1—C2—C3 | 179.3 (4) | N8—C23—C24—C29 | 1.3 (4) |
O3—C1—C2—C7 | 180.0 (4) | O9—C23—C24—C25 | 2.4 (6) |
N2—C1—C2—C7 | 0.0 (4) | N8—C23—C24—C25 | −176.9 (4) |
C7—C2—C3—C4 | −1.1 (6) | C29—C24—C25—C26 | 0.4 (6) |
C1—C2—C3—C4 | 179.7 (4) | C23—C24—C25—C26 | 178.6 (4) |
C2—C3—C4—C5 | 0.6 (7) | C24—C25—C26—C27 | 1.3 (7) |
C3—C4—C5—C6 | 0.2 (7) | C25—C26—C27—C28 | −1.5 (8) |
C4—C5—C6—C7 | −0.4 (7) | C26—C27—C28—C29 | 0.0 (7) |
C5—C6—C7—C2 | −0.2 (6) | C25—C24—C29—C28 | −2.0 (6) |
C5—C6—C7—S1 | 180.0 (3) | C23—C24—C29—C28 | 179.6 (3) |
C3—C2—C7—C6 | 0.9 (6) | C25—C24—C29—S3 | 175.8 (3) |
C1—C2—C7—C6 | −179.8 (4) | C23—C24—C29—S3 | −2.6 (4) |
C3—C2—C7—S1 | −179.2 (3) | C27—C28—C29—C24 | 1.7 (6) |
C1—C2—C7—S1 | 0.1 (4) | C27—C28—C29—S3 | −175.5 (3) |
O1—S1—C7—C6 | −65.0 (4) | O8—S3—C29—C24 | 118.6 (3) |
O2—S1—C7—C6 | 64.5 (4) | O7—S3—C29—C24 | −113.2 (3) |
N2—S1—C7—C6 | 179.7 (4) | N8—S3—C29—C24 | 2.8 (3) |
O1—S1—C7—C2 | 115.2 (3) | O8—S3—C29—C28 | −63.9 (4) |
O2—S1—C7—C2 | −115.4 (3) | O7—S3—C29—C28 | 64.3 (4) |
N2—S1—C7—C2 | −0.2 (3) | N8—S3—C29—C28 | −179.7 (4) |
S2A—N1—C8—O6 | 177.7 (4) | S4—N7—C30—O12 | 179.7 (4) |
S2B—N1—C8—O6 | −169.5 (14) | Cd2—N7—C30—O12 | 7.3 (6) |
Cd1—N1—C8—O6 | 7.1 (6) | S4—N7—C30—C31 | 0.4 (4) |
S2A—N1—C8—C9 | −2.4 (5) | Cd2—N7—C30—C31 | −171.9 (2) |
S2B—N1—C8—C9 | 10.4 (15) | O12—C30—C31—C32 | 0.5 (7) |
Cd1—N1—C8—C9 | −173.0 (2) | N7—C30—C31—C32 | 179.8 (4) |
O6—C8—C9—C14 | 179.0 (4) | O12—C30—C31—C36 | −178.3 (4) |
N1—C8—C9—C14 | −0.9 (5) | N7—C30—C31—C36 | 1.0 (5) |
O6—C8—C9—C10 | −2.3 (7) | C36—C31—C32—C33 | 0.9 (7) |
N1—C8—C9—C10 | 177.8 (4) | C30—C31—C32—C33 | −177.7 (4) |
C14—C9—C10—C11 | 0.3 (6) | C31—C32—C33—C34 | 0.3 (8) |
C8—C9—C10—C11 | −178.3 (4) | C32—C33—C34—C35 | −1.6 (8) |
C9—C10—C11—C12 | −1.6 (7) | C33—C34—C35—C36 | 1.5 (7) |
C10—C11—C12—C13 | 1.6 (7) | C32—C31—C36—C35 | −1.0 (6) |
C11—C12—C13—C14 | −0.3 (7) | C30—C31—C36—C35 | 177.9 (4) |
C10—C9—C14—C13 | 1.1 (6) | C32—C31—C36—S4 | 179.3 (3) |
C8—C9—C14—C13 | 179.9 (4) | C30—C31—C36—S4 | −1.8 (4) |
C10—C9—C14—S2A | −175.4 (4) | C34—C35—C36—C31 | −0.3 (7) |
C8—C9—C14—S2A | 3.4 (5) | C34—C35—C36—S4 | 179.4 (4) |
C10—C9—C14—S2B | 173.1 (13) | O10—S4—C36—C31 | −114.1 (3) |
C8—C9—C14—S2B | −8.0 (13) | O11—S4—C36—C31 | 116.3 (3) |
C12—C13—C14—C9 | −1.1 (6) | N7—S4—C36—C31 | 1.8 (3) |
C12—C13—C14—S2A | 174.5 (4) | O10—S4—C36—C35 | 66.2 (4) |
C12—C13—C14—S2B | −172.1 (14) | O11—S4—C36—C35 | −63.4 (4) |
O5A—S2A—C14—C9 | −122.1 (6) | N7—S4—C36—C35 | −177.9 (4) |
O4A—S2A—C14—C9 | 111.9 (4) | Cd2—N12—C37—C38 | −53.5 (7) |
N1—S2A—C14—C9 | −4.4 (4) | N12—C37—C38—C39 | 78.4 (8) |
O5A—S2A—C14—C13 | 61.8 (7) | C40—N9—C39—C38 | 177.9 (5) |
O4A—S2A—C14—C13 | −64.2 (6) | Cd2—N9—C39—C38 | 51.9 (6) |
N1—S2A—C14—C13 | 179.5 (4) | C37—C38—C39—N9 | −76.5 (7) |
O5A—S2A—C14—S2B | −3 (5) | C39—N9—C40—C41 | −169.8 (4) |
O4A—S2A—C14—S2B | −129 (5) | Cd2—N9—C40—C41 | −39.5 (5) |
N1—S2A—C14—S2B | 115 (5) | C42—N11—C41—C40 | −175.7 (4) |
O4B—S2B—C14—C9 | 125 (2) | Cd2—N11—C41—C40 | −42.0 (5) |
O5B—S2B—C14—C9 | −94 (3) | N9—C40—C41—N11 | 57.0 (6) |
N1—S2B—C14—C9 | 11.2 (16) | C41—N11—C42—C43 | 177.9 (5) |
O4B—S2B—C14—C13 | −63 (3) | Cd2—N11—C42—C43 | 49.1 (6) |
O5B—S2B—C14—C13 | 78 (3) | N11—C42—C43—C44 | −74.9 (7) |
N1—S2B—C14—C13 | −176.9 (5) | Cd2—N10—C44—C43 | −54.6 (6) |
O4B—S2B—C14—S2A | 60 (6) | C42—C43—C44—N10 | 76.7 (7) |
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5A···O9i | 0.87 (5) | 2.26 (5) | 3.011 (5) | 144 (4) |
N9—H9···O3ii | 0.88 (5) | 2.34 (6) | 3.142 (5) | 151 (5) |
N3—H3A···O12 | 0.99 (6) | 2.29 (6) | 3.198 (5) | 152 (5) |
N4—H4A···O2 | 0.96 (5) | 2.17 (5) | 3.095 (5) | 161 (4) |
N5—H5B···O5A | 0.98 (5) | 2.39 (5) | 3.151 (10) | 134 (4) |
N12—H12A···O12 | 0.88 (5) | 2.20 (5) | 2.960 (6) | 144 (5) |
N12—H12B···O7 | 0.81 (5) | 2.35 (5) | 3.094 (5) | 152 (5) |
N10—H10B···O6 | 0.80 (5) | 2.22 (5) | 2.901 (5) | 143 (4) |
N10—H10A···O8 | 0.94 (6) | 2.22 (6) | 3.076 (5) | 151 (5) |
N6—H6B···O1W | 0.98 (4) | 2.21 (5) | 3.047 (12) | 142 (4) |
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z. |
Experimental details
Crystal data | |
Chemical formula | [Cd(C7H4NO3S)2(C8H22N4)]·0.25H2O) |
Mr | 653.04 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 14.540 (5), 24.005 (5), 15.701 (5) |
β (°) | 93.840 (5) |
V (Å3) | 5468 (3) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.00 |
Crystal size (mm) | 0.27 × 0.26 × 0.24 |
Data collection | |
Diffractometer | Stoe IPDS II diffractometer |
Absorption correction | Integration (X-RED32; Stoe & Cie, 2002) |
Tmin, Tmax | 0.790, 0.867 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 78541, 10742, 6287 |
Rint | 0.077 |
(sin θ/λ)max (Å−1) | 0.617 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.036, 0.084, 0.83 |
No. of reflections | 10742 |
No. of parameters | 740 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.45, −0.58 |
Computer programs: X-AREA (Stoe & Cie, 2002), X-RED32 (Stoe & Cie, 2002), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2006), WinGX (Farrugia, 1999).
Cd1—N6 | 2.303 (4) | S2A—O4A | 1.483 (9) |
Cd1—N5 | 2.306 (3) | Cd2—N10 | 2.294 (4) |
Cd1—N4 | 2.363 (4) | Cd2—N12 | 2.306 (4) |
Cd1—N3 | 2.397 (4) | Cd2—N9 | 2.346 (4) |
Cd1—N1 | 2.443 (3) | Cd2—N11 | 2.373 (4) |
Cd1—N2 | 2.464 (3) | Cd2—N7 | 2.458 (3) |
S1—O1 | 1.434 (3) | Cd2—N8 | 2.470 (3) |
S1—O2 | 1.438 (3) | S3—O8 | 1.440 (3) |
S2A—O5A | 1.440 (10) | S3—O7 | 1.445 (3) |
N6—Cd1—N4 | 161.19 (15) | N10—Cd2—N9 | 160.43 (17) |
N5—Cd1—N3 | 162.43 (14) | N12—Cd2—N11 | 163.22 (16) |
N1—Cd1—N2 | 165.37 (10) | N7—Cd2—N8 | 163.28 (10) |
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5A···O9i | 0.87 (5) | 2.26 (5) | 3.011 (5) | 144 (4) |
N9—H9···O3ii | 0.88 (5) | 2.34 (6) | 3.142 (5) | 151 (5) |
N3—H3A···O12 | 0.99 (6) | 2.29 (6) | 3.198 (5) | 152 (5) |
N4—H4A···O2 | 0.96 (5) | 2.17 (5) | 3.095 (5) | 161 (4) |
N5—H5B···O5A | 0.98 (5) | 2.39 (5) | 3.151 (10) | 134 (4) |
N12—H12A···O12 | 0.88 (5) | 2.20 (5) | 2.960 (6) | 144 (5) |
N12—H12B···O7 | 0.81 (5) | 2.35 (5) | 3.094 (5) | 152 (5) |
N10—H10B···O6 | 0.80 (5) | 2.22 (5) | 2.901 (5) | 143 (4) |
N10—H10A···O8 | 0.94 (6) | 2.22 (6) | 3.076 (5) | 151 (5) |
N6—H6B···O1W | 0.98 (4) | 2.21 (5) | 3.047 (12) | 142 (4) |
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z. |
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The title compound has two [Cd(sac)2(paen)] molecules (sac is saccharinate and paen is N,N'-bis(3-propylamine)ethylenediamine) and a partially occupied water molecule in the asymmetric unit. In each complex molecule, the CdII atom is octahedrally coordinated by N atoms of paen and sac ligands. The equatorial plane of the octahedron are defined by the N atoms of paen ligands, whereas the axial positions are occupied by the N atoms of the sac ligands (Fig. 1). In the present structure the sac ligand is N-bonded to the CdII ion whereas O-coordination has been observed in a previously reported structure (Paşaoğlu et al., 2007). The sulfonyl group of the sac ligand in one of the independent molecule is disordered over two different orientations. However, the bond lengths and angles of the sac ligands are similiar to those observed in related structures (Yeşilel et al., 2006; Yilmaz et al., 2002, 2006). The Cd—Nsac bonds are slightly longer than the Cd—Npaen bonds, and the trans-(N—Cd—N) angles deviate significantly from linearity (Table 1).
N—H···O hydrogen bonding is observed between the independent molecules (Table 2). Neighbouring [Cd(sac)2(paen)] units are linked by N—H···O hydrogen bonds (Fig. 2) into chains running parallel to the a axis.