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The reaction of cadmium nitrate with sodium 3-(carboxy­meth­oxy)phenyl­sulfanylacetate in the presence of 1,10-phenanthroline yields the title centrosymmetric dinuclear salt, [Cd2(C10H9O5S)(C12H8N2)4(H2O)2](NO3)2, with the disordered (C10H9O5S) ligand lying on a special position of \overline{1} site symmetry. In the centrosymmetric dication, the water-coordinated Cd atom is chelated by the two heterocyclic ligands; it is covalently bonded to the O atom of the dicarboxyl­ate in a distorted octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805033271/xu6065sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805033271/xu6065Isup2.hkl
Contains datablock I

CCDC reference: 289944

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in main residue
  • R factor = 0.044
  • wR factor = 0.140
  • Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C25
Author Response: The C atom belongs to the carboxyl -CO~2~ group, O1-C25-O2. This atom and O1 (which is bonded to Cd1) are not disordered; the temperature factor of O2 is large probably because it is not bonded.

Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.549 0.839 Tmin(prime) and Tmax expected: 0.741 0.833 RR(prime) = 0.736 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.72
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.20 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N5 PLAT301_ALERT_3_C Main Residue Disorder ......................... 12.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 N O3
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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.

µ-3-(Carboxylatomethoxy)phenylsulfanylacetato-κO:O'-bis[aquabis(1,10- phenanthroline-κ2N,N')cadmium(II)] dinitrate top
Crystal data top
[Cd2(C10H9O5S)(C12H8N2)4(H2O)2](NO3)2Z = 1
Mr = 1345.89F(000) = 678
Triclinic, P1Dx = 1.672 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.157 (2) ÅCell parameters from 12523 reflections
b = 12.355 (3) Åθ = 3.0–27.5°
c = 13.932 (3) ŵ = 0.91 mm1
α = 96.70 (3)°T = 295 K
β = 100.37 (3)°Block, colourless
γ = 101.49 (3)°0.32 × 0.28 × 0.20 mm
V = 1336.4 (6) Å3
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
6052 independent reflections
Radiation source: fine-focus sealed tube5103 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1010
Tmin = 0.549, Tmax = 0.839k = 1516
13173 measured reflectionsl = 1518
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.140H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.096P)2 + 0.2549P]
where P = (Fo2 + 2Fc2)/3
6052 reflections(Δ/σ)max = 0.001
407 parametersΔρmax = 0.92 e Å3
48 restraintsΔρmin = 0.81 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.52585 (3)0.24422 (2)0.78603 (2)0.0472 (1)
S10.2069 (4)0.4780 (3)0.5691 (2)0.0872 (8)0.50
O1'0.7944 (8)0.6384 (5)0.5160 (4)0.064 (2)0.50
O10.3460 (4)0.3174 (3)0.6819 (3)0.0691 (8)
O20.0987 (8)0.2129 (6)0.6730 (6)0.204 (5)
O30.3613 (9)0.0807 (5)0.7466 (4)0.216 (5)
O40.2270 (7)0.1326 (4)0.8488 (3)0.109 (2)
O50.2158 (7)0.2429 (3)0.7191 (3)0.105 (2)
O1W0.2839 (5)0.1308 (3)0.8153 (2)0.0717 (8)
N10.5746 (4)0.3352 (2)0.9505 (2)0.0468 (6)
N20.7239 (4)0.4173 (3)0.8056 (2)0.0513 (7)
N30.6777 (4)0.1072 (3)0.8332 (2)0.0511 (7)
N40.6153 (4)0.1659 (3)0.6494 (2)0.0517 (7)
N50.2684 (4)0.1531 (3)0.7716 (2)0.0597 (8)
C10.5012 (6)0.2964 (4)1.0207 (3)0.0568 (9)
C20.5329 (6)0.3538 (4)1.1160 (3)0.063 (1)
C30.6424 (6)0.4569 (4)1.1388 (3)0.067 (1)
C40.7238 (5)0.5011 (4)1.0690 (3)0.058 (1)
C50.8422 (6)0.6073 (4)1.0863 (4)0.068 (1)
C60.9160 (6)0.6460 (4)1.0165 (4)0.071 (1)
C70.8803 (5)0.5850 (3)0.9179 (4)0.060 (1)
C80.9547 (6)0.6236 (4)0.8427 (5)0.071 (1)
C90.9101 (7)0.5603 (4)0.7504 (4)0.075 (1)
C100.7953 (6)0.4580 (4)0.7343 (4)0.067 (1)
C110.7645 (5)0.4797 (3)0.8966 (3)0.0477 (8)
C120.6860 (5)0.4371 (3)0.9725 (3)0.0472 (8)
C130.7028 (7)0.0749 (4)0.9212 (3)0.064 (1)
C140.7799 (7)0.0126 (4)0.9427 (4)0.072 (1)
C150.8367 (7)0.0675 (4)0.8674 (4)0.077 (1)
C160.8121 (6)0.0380 (3)0.7741 (4)0.061 (1)
C170.8678 (7)0.0928 (4)0.6940 (4)0.077 (1)
C180.8410 (6)0.0601 (4)0.6041 (4)0.076 (1)
C190.7575 (5)0.0286 (4)0.5857 (3)0.060 (1)
C200.7257 (6)0.0643 (4)0.4928 (3)0.070 (1)
C210.6409 (6)0.1473 (4)0.4802 (3)0.068 (1)
C220.5860 (6)0.1953 (4)0.5607 (3)0.063 (1)
C230.7006 (5)0.0840 (3)0.6624 (3)0.0494 (8)
C240.7310 (5)0.0509 (3)0.7601 (3)0.0500 (8)
C250.1930 (6)0.2827 (4)0.6482 (3)0.063 (1)
C260.093 (2)0.346 (1)0.579 (1)0.076 (3)0.50
C26'0.886 (2)0.664 (2)0.438 (1)0.076 (3)0.50
C270.3708 (8)0.4596 (6)0.5117 (5)0.064 (4)0.50
C280.3592 (7)0.3687 (5)0.4399 (5)0.075 (3)0.50
C290.4908 (9)0.3661 (4)0.3892 (4)0.080 (3)0.50
C300.6338 (8)0.4543 (5)0.4103 (5)0.073 (2)0.50
C310.6453 (8)0.5452 (5)0.4821 (5)0.069 (5)0.50
C320.514 (1)0.5478 (5)0.5328 (5)0.072 (2)0.50
H1W10.19850.14800.78620.086*
H1W20.28140.06530.79530.086*
H10.42450.22711.00520.068*
H20.48070.32281.16370.076*
H30.66210.49741.20200.081*
H50.86780.65041.14870.081*
H60.99360.71491.03150.085*
H81.03410.69160.85470.085*
H90.95680.58610.69890.090*
H100.76660.41590.67140.081*
H130.66650.11340.97190.077*
H140.79270.03331.00520.086*
H150.89200.12500.87970.092*
H170.92260.15110.70360.093*
H180.87820.09660.55270.092*
H200.76300.03080.44000.084*
H210.62010.17160.41930.081*
H220.52540.25090.55150.076*
H26A0.01010.35330.60160.092*0.50
H26B0.05830.30080.51320.092*0.50
H26C0.91080.59540.40950.092*0.50
H26D0.99570.71410.46920.092*0.50
H280.26350.30960.42580.090*0.50
H290.48300.30530.34110.096*0.50
H300.72180.45260.37630.088*0.50
H320.52160.60860.58080.087*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0562 (2)0.0408 (2)0.0445 (2)0.0092 (1)0.0141 (1)0.0035 (1)
S10.100 (2)0.080 (2)0.092 (2)0.037 (2)0.027 (2)0.017 (2)
O1'0.077 (4)0.063 (3)0.037 (3)0.010 (3)0.007 (2)0.002 (2)
O10.056 (2)0.069 (2)0.087 (2)0.015 (1)0.014 (2)0.029 (2)
O20.123 (5)0.206 (6)0.212 (7)0.091 (5)0.081 (5)0.147 (6)
O30.265 (8)0.197 (6)0.102 (4)0.153 (6)0.098 (5)0.053 (4)
O40.133 (4)0.116 (3)0.079 (3)0.020 (3)0.048 (3)0.006 (2)
O50.159 (4)0.058 (2)0.098 (3)0.003 (2)0.061 (3)0.003 (2)
O1W0.073 (2)0.059 (2)0.076 (2)0.004 (1)0.018 (2)0.010 (2)
N10.054 (2)0.042 (1)0.047 (2)0.015 (1)0.015 (1)0.005 (1)
N20.054 (2)0.048 (2)0.056 (2)0.012 (1)0.014 (1)0.014 (1)
N30.063 (2)0.042 (2)0.046 (2)0.009 (1)0.012 (1)0.000 (1)
N40.056 (2)0.052 (2)0.044 (2)0.008 (1)0.014 (1)0.002 (1)
N50.069 (2)0.057 (2)0.052 (2)0.003 (2)0.019 (2)0.013 (2)
C10.066 (2)0.055 (2)0.057 (2)0.022 (2)0.022 (2)0.012 (2)
C20.077 (3)0.075 (3)0.051 (2)0.036 (2)0.025 (2)0.012 (2)
C30.069 (3)0.084 (3)0.049 (2)0.035 (2)0.006 (2)0.010 (2)
C40.052 (2)0.059 (2)0.061 (2)0.026 (2)0.001 (2)0.010 (2)
C50.063 (3)0.053 (2)0.074 (3)0.016 (2)0.003 (2)0.018 (2)
C60.054 (2)0.044 (2)0.103 (4)0.012 (2)0.002 (2)0.010 (2)
C70.042 (2)0.045 (2)0.092 (3)0.013 (2)0.006 (2)0.007 (2)
C80.054 (2)0.047 (2)0.116 (4)0.009 (2)0.023 (2)0.025 (2)
C90.070 (3)0.070 (3)0.095 (4)0.012 (2)0.030 (3)0.034 (3)
C100.066 (3)0.068 (3)0.070 (3)0.007 (2)0.021 (2)0.023 (2)
C110.041 (2)0.037 (2)0.064 (2)0.013 (1)0.006 (2)0.004 (2)
C120.044 (2)0.044 (2)0.054 (2)0.021 (1)0.005 (2)0.000 (2)
C130.079 (3)0.054 (2)0.057 (2)0.014 (2)0.011 (2)0.010 (2)
C140.093 (4)0.056 (2)0.066 (3)0.021 (2)0.008 (2)0.014 (2)
C150.083 (3)0.055 (2)0.089 (4)0.028 (2)0.002 (3)0.008 (2)
C160.060 (2)0.048 (2)0.073 (3)0.015 (2)0.009 (2)0.000 (2)
C170.075 (3)0.065 (3)0.090 (4)0.031 (2)0.008 (3)0.010 (3)
C180.064 (3)0.072 (3)0.087 (3)0.019 (2)0.022 (2)0.022 (3)
C190.045 (2)0.065 (2)0.063 (2)0.001 (2)0.017 (2)0.013 (2)
C200.062 (3)0.084 (3)0.057 (2)0.001 (2)0.026 (2)0.014 (2)
C210.070 (3)0.083 (3)0.047 (2)0.006 (2)0.018 (2)0.004 (2)
C220.071 (3)0.066 (3)0.052 (2)0.011 (2)0.016 (2)0.008 (2)
C230.045 (2)0.049 (2)0.049 (2)0.005 (2)0.013 (2)0.006 (2)
C240.047 (2)0.040 (2)0.058 (2)0.006 (1)0.009 (2)0.002 (2)
C250.064 (3)0.060 (2)0.056 (2)0.000 (2)0.010 (2)0.004 (2)
C260.049 (3)0.091 (4)0.099 (6)0.027 (3)0.019 (3)0.027 (4)
C26'0.049 (3)0.091 (4)0.099 (6)0.027 (3)0.019 (3)0.027 (4)
C270.086 (8)0.057 (7)0.055 (7)0.032 (6)0.007 (6)0.012 (6)
C280.101 (7)0.055 (4)0.066 (5)0.019 (4)0.004 (5)0.010 (4)
C290.124 (7)0.060 (5)0.059 (5)0.033 (5)0.023 (5)0.001 (4)
C300.100 (6)0.077 (5)0.057 (4)0.036 (5)0.027 (4)0.025 (4)
C310.088 (8)0.066 (8)0.055 (7)0.023 (6)0.014 (7)0.008 (6)
C320.086 (6)0.070 (5)0.062 (5)0.036 (5)0.005 (4)0.001 (4)
Geometric parameters (Å, º) top
Cd1—O12.267 (3)C18—C191.424 (7)
Cd1—O1W2.312 (3)C19—C231.400 (5)
Cd1—N12.359 (3)C19—C201.413 (7)
Cd1—N22.364 (3)C20—C211.357 (8)
Cd1—N32.374 (3)C21—C221.394 (6)
Cd1—N42.332 (3)C23—C241.460 (6)
S1—C261.75 (1)C25—C261.533 (9)
S1—C271.716 (6)C25—C26'i1.535 (9)
O1'—C26'1.46 (1)C26'—C25i1.535 (9)
O1'—C311.462 (6)C27—C281.39
O1—C251.221 (5)C27—C321.39
O2—C251.165 (6)C28—C291.39
O3—N51.180 (5)C29—C301.39
O4—N51.199 (4)C30—C311.39
O5—N51.207 (4)C31—C321.39
N1—C11.324 (5)O1W—H1W10.82
N1—C121.363 (5)O1W—H1W20.82
N2—C101.337 (5)C1—H10.93
N2—C111.353 (5)C2—H20.93
N3—C131.326 (5)C3—H30.93
N3—C241.351 (5)C5—H50.93
N4—C221.323 (5)C6—H60.93
N4—C231.349 (5)C8—H80.93
C1—C21.385 (6)C9—H90.93
C2—C31.368 (7)C10—H100.93
C3—C41.377 (7)C13—H130.93
C4—C121.426 (5)C14—H140.93
C4—C51.432 (7)C15—H150.93
C5—C61.320 (8)C17—H170.93
C6—C71.438 (7)C18—H180.93
C7—C81.387 (7)C20—H200.93
C7—C111.411 (5)C21—H210.93
C8—C91.371 (8)C22—H220.93
C9—C101.382 (7)C26—H26A0.97
C11—C121.430 (6)C26—H26B0.97
C13—C141.390 (7)C26'—H26C0.97
C14—C151.382 (8)C26'—H26D0.97
C15—C161.382 (7)C28—H280.93
C16—C241.405 (6)C29—H290.93
C16—C171.428 (7)C30—H300.93
C17—C181.356 (8)C32—H320.93
O1—Cd1—O1W86.8 (1)N3—C24—C23118.0 (3)
O1—Cd1—N1111.7 (1)C16—C24—C23119.2 (4)
O1—Cd1—N286.5 (1)O2—C25—O1127.7 (5)
O1—Cd1—N3155.0 (1)O2—C25—C26110.0 (6)
O1—Cd1—N488.6 (1)O1—C25—C26121.3 (6)
O1W—Cd1—N187.6 (1)O2—C25—C26'i115.3 (7)
O1W—Cd1—N2152.8 (1)O1—C25—C26'i117.0 (6)
O1W—Cd1—N387.8 (1)C25—C26—S1114.3 (7)
O1W—Cd1—N4112.1 (1)O1'—C26'—C25i120.4 (8)
N1—Cd1—N270.7 (1)C28—C27—C32120.0
N1—Cd1—N392.4 (1)C28—C27—S1123.6 (4)
N1—Cd1—N4153.0 (1)C32—C27—S1116.0 (4)
N2—Cd1—N3108.6 (1)C27—C28—C29120.0
N2—Cd1—N494.0 (1)C30—C29—C28120.0
N3—Cd1—N470.9 (1)C29—C30—C31120.0
C27—S1—C26107.4 (7)C32—C31—C30120.0
C26'—O1'—C31112.6 (9)C32—C31—O1'114.9 (5)
C25—O1—Cd1129.3 (3)C30—C31—O1'124.9 (5)
C1—N1—C12118.6 (3)C31—C32—C27120.0
C1—N1—Cd1125.5 (3)Cd1—O1W—H1W2109.5
C12—N1—Cd1115.9 (2)H1W1—O1W—H1W2109.5
C10—N2—C11118.4 (4)N1—C1—H1118.4
C10—N2—Cd1125.3 (3)C2—C1—H1118.4
C11—N2—Cd1116.2 (3)C3—C2—H2120.6
C13—N3—C24117.4 (4)C1—C2—H2120.6
C13—N3—Cd1126.6 (3)C2—C3—H3119.7
C24—N3—Cd1115.7 (3)C4—C3—H3119.7
C22—N4—C23118.2 (4)C6—C5—H5119.0
C22—N4—Cd1124.6 (3)C4—C5—H5119.0
C23—N4—Cd1117.2 (2)C5—C6—H6119.0
O3—N5—O4117.4 (4)C7—C6—H6119.0
O3—N5—O5120.1 (4)C9—C8—H8120.4
O4—N5—O5122.5 (4)C7—C8—H8120.4
N1—C1—C2123.2 (4)C8—C9—H9120.2
Cd1—O1W—H1W1109.5C10—C9—H9120.2
C3—C2—C1118.8 (4)N2—C10—H10118.7
C2—C3—C4120.6 (4)C9—C10—H10118.7
C3—C4—C12117.6 (4)N3—C13—H13117.8
C3—C4—C5124.6 (4)C14—C13—H13117.8
C12—C4—C5117.8 (4)C15—C14—H14121.4
C6—C5—C4122.1 (4)C13—C14—H14121.4
C5—C6—C7122.1 (4)C16—C15—H15119.7
C8—C7—C11118.2 (4)C14—C15—H15119.7
C8—C7—C6123.5 (4)C18—C17—H17120.0
C11—C7—C6118.3 (4)C16—C17—H17120.0
C9—C8—C7119.3 (4)C17—C18—H18119.0
C8—C9—C10119.7 (5)C19—C18—H18119.0
N2—C10—C9122.6 (5)C21—C20—H20119.8
N2—C11—C7121.9 (4)C19—C20—H20119.8
N2—C11—C12118.5 (3)C20—C21—H21120.9
C7—C11—C12119.7 (4)C22—C21—H21120.9
N1—C12—C4121.2 (4)N4—C22—H22118.2
N1—C12—C11118.8 (3)C21—C22—H22118.2
C4—C12—C11120.1 (4)C25—C26—H26A108.7
N3—C13—C14124.3 (5)S1—C26—H26A108.7
C15—C14—C13117.3 (5)C25—C26—H26B108.7
C16—C15—C14120.7 (4)S1—C26—H26B108.7
C15—C16—C24117.4 (4)H26A—C26—H26B107.6
C15—C16—C17122.6 (4)O1'—C26'—H26C107.2
C24—C16—C17120.1 (4)C25i—C26'—H26C107.2
C18—C17—C16120.1 (5)O1'—C26'—H26D107.2
C17—C18—C19122.0 (4)C25i—C26'—H26D107.2
C23—C19—C20116.9 (4)H26C—C26'—H26D106.8
C23—C19—C18119.4 (5)C27—C28—H28120.0
C20—C19—C18123.7 (4)C29—C28—H28120.0
C21—C20—C19120.4 (4)C30—C29—H29120.0
C20—C21—C22118.3 (4)C28—C29—H29120.0
N4—C22—C21123.5 (5)C29—C30—H30120.0
N4—C23—C19122.7 (4)C31—C30—H30120.0
N4—C23—C24118.1 (3)C31—C32—H32120.0
C19—C23—C24119.2 (4)C27—C32—H32120.0
N3—C24—C16122.9 (4)
O1W—Cd1—O1—C2513.4 (4)C6—C7—C11—N2179.8 (4)
N4—Cd1—O1—C2598.8 (4)C8—C7—C11—C12179.7 (4)
N1—Cd1—O1—C2599.5 (4)C6—C7—C11—C120.3 (5)
N2—Cd1—O1—C25167.1 (4)C1—N1—C12—C40.1 (5)
N3—Cd1—O1—C2564.4 (5)Cd1—N1—C12—C4179.0 (3)
O1—Cd1—N1—C1101.3 (3)C1—N1—C12—C11179.5 (3)
O1W—Cd1—N1—C115.7 (3)Cd1—N1—C12—C110.6 (4)
N4—Cd1—N1—C1122.5 (3)C3—C4—C12—N10.6 (5)
N2—Cd1—N1—C1179.2 (3)C5—C4—C12—N1180.0 (3)
N3—Cd1—N1—C172.0 (3)C3—C4—C12—C11178.9 (3)
O1—Cd1—N1—C1277.5 (3)C5—C4—C12—C110.4 (5)
O1W—Cd1—N1—C12163.0 (3)N2—C11—C12—N10.4 (5)
N4—Cd1—N1—C1258.7 (4)C7—C11—C12—N1180.0 (3)
N2—Cd1—N1—C120.4 (2)N2—C11—C12—C4179.1 (3)
N3—Cd1—N1—C12109.2 (2)C7—C11—C12—C40.4 (5)
O1—Cd1—N2—C1064.7 (4)C24—N3—C13—C140.1 (7)
O1W—Cd1—N2—C10140.6 (4)Cd1—N3—C13—C14174.1 (4)
N4—Cd1—N2—C1023.7 (4)N3—C13—C14—C151.4 (8)
N1—Cd1—N2—C10179.1 (4)C13—C14—C15—C162.0 (8)
N3—Cd1—N2—C1094.9 (4)C14—C15—C16—C241.3 (7)
O1—Cd1—N2—C11114.2 (3)C14—C15—C16—C17179.6 (5)
O1W—Cd1—N2—C1138.3 (4)C15—C16—C17—C18179.7 (5)
N4—Cd1—N2—C11157.4 (3)C24—C16—C17—C180.7 (7)
N1—Cd1—N2—C110.2 (2)C16—C17—C18—C190.1 (8)
N3—Cd1—N2—C1186.2 (3)C17—C18—C19—C230.1 (7)
O1—Cd1—N3—C13140.4 (4)C17—C18—C19—C20179.3 (5)
O1W—Cd1—N3—C1362.8 (4)C23—C19—C20—C211.1 (6)
N4—Cd1—N3—C13177.1 (4)C18—C19—C20—C21178.1 (4)
N1—Cd1—N3—C1324.6 (4)C19—C20—C21—C220.4 (7)
N2—Cd1—N3—C1395.0 (4)C23—N4—C22—C211.1 (7)
O1—Cd1—N3—C2433.9 (4)Cd1—N4—C22—C21179.9 (3)
O1W—Cd1—N3—C24111.5 (3)C20—C21—C22—N41.6 (7)
N4—Cd1—N3—C242.9 (3)C22—N4—C23—C190.6 (6)
N1—Cd1—N3—C24161.1 (3)Cd1—N4—C23—C19178.5 (3)
N2—Cd1—N3—C2490.7 (3)C22—N4—C23—C24179.3 (4)
O1—Cd1—N4—C2215.2 (3)Cd1—N4—C23—C240.2 (4)
O1W—Cd1—N4—C22101.2 (4)C20—C19—C23—N41.7 (6)
N1—Cd1—N4—C22124.8 (4)C18—C19—C23—N4177.6 (4)
N2—Cd1—N4—C2271.2 (3)C20—C19—C23—C24179.7 (4)
N3—Cd1—N4—C22179.4 (4)C18—C19—C23—C241.1 (6)
O1—Cd1—N4—C23163.8 (3)C13—N3—C24—C160.7 (6)
O1W—Cd1—N4—C2377.9 (3)Cd1—N3—C24—C16175.6 (3)
N1—Cd1—N4—C2356.2 (4)C13—N3—C24—C23178.7 (4)
N2—Cd1—N4—C23109.8 (3)Cd1—N3—C24—C233.9 (4)
N3—Cd1—N4—C231.5 (3)C15—C16—C24—N30.1 (6)
C12—N1—C1—C20.5 (6)C17—C16—C24—N3179.0 (4)
Cd1—N1—C1—C2179.3 (3)C15—C16—C24—C23179.3 (4)
N1—C1—C2—C31.5 (7)C17—C16—C24—C231.6 (6)
C1—C2—C3—C42.1 (7)N4—C23—C24—N32.5 (5)
C2—C3—C4—C121.6 (6)C19—C23—C24—N3178.7 (3)
C2—C3—C4—C5179.1 (4)N4—C23—C24—C16176.9 (4)
C3—C4—C5—C6179.7 (4)C19—C23—C24—C161.8 (5)
C12—C4—C5—C60.4 (6)Cd1—O1—C25—O212 (1)
C4—C5—C6—C71.1 (7)Cd1—O1—C25—C26180 (1)
C5—C6—C7—C8179.6 (4)Cd1—O1—C25—C26'i166.9 (9)
C5—C6—C7—C111.1 (6)O2—C25—C26—S1160 (1)
C11—C7—C8—C91.9 (6)O1—C25—C26—S110 (2)
C6—C7—C8—C9178.8 (4)C27—S1—C26—C2567 (1)
C7—C8—C9—C101.7 (7)C31—O1'—C26'—C25i70 (2)
C11—N2—C10—C90.9 (7)C26—S1—C27—C2832.9 (7)
Cd1—N2—C10—C9179.7 (4)C26—S1—C27—C32153.9 (5)
C8—C9—C10—N20.3 (8)S1—C27—C28—C29172.9 (5)
C10—N2—C11—C70.6 (6)C29—C30—C31—O1'175.0 (7)
Cd1—N2—C11—C7179.6 (3)C26'—O1'—C31—C32151.9 (6)
C10—N2—C11—C12178.9 (4)C26'—O1'—C31—C3033 (1)
Cd1—N2—C11—C120.0 (4)O1'—C31—C32—C27175.5 (6)
C8—C7—C11—N20.8 (6)S1—C27—C32—C31173.4 (5)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O20.821.972.692 (6)146
O1W—H1W2···O30.822.122.904 (8)161
 

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