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In the title compound, [Cd(C9H6NO2S2)(C12H8N2)2(H2O)]NO3·H2O, the Cd atom is coordinated by four N atoms [Cd—N = 2.376 (3)–2.394 (3)Å] and two O atoms [Cd—O = 2.240 (2)–2.274 (3)Å] in a distorted octa­hedral geometry. The crystal structure exhibits inter­molecular O—H...O hydrogen bonds and π–π stacking inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806055565/cv2166sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806055565/cv2166Isup2.hkl
Contains datablock I

CCDC reference: 636227

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.036
  • wR factor = 0.094
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N6 PLAT322_ALERT_2_C Check Hybridisation of S1 in Main Residue . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Aqua[(benzothiazol-2-ylsulfanyl)acetato-κO]bis(1,10-phenanthroline- κ2N,N')cadmium(II) nitrate monohydrate top
Crystal data top
[Cd(C9H6NO2S2)(C12H8N2)2(H2O)]NO3·H2OZ = 2
Mr = 795.12F(000) = 804
Triclinic, P1Dx = 1.635 Mg m3
a = 9.545 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.733 (4) ÅCell parameters from 3522 reflections
c = 14.150 (4) Åθ = 2.5–26.1°
α = 61.742 (2)°µ = 0.87 mm1
β = 82.225 (3)°T = 298 K
γ = 89.823 (3)°Block, colourless
V = 1614.8 (7) Å30.38 × 0.33 × 0.25 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
5602 independent reflections
Radiation source: fine-focus sealed tube4439 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 911
Tmin = 0.735, Tmax = 0.813k = 1516
8450 measured reflectionsl = 1616
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.094H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0474P)2 + 0.3252P]
where P = (Fo2 + 2Fc2)/3
5602 reflections(Δ/σ)max = 0.001
442 parametersΔρmax = 0.58 e Å3
0 restraintsΔρmin = 0.52 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.79349 (3)0.53611 (2)0.70922 (2)0.03461 (11)
N10.6706 (4)0.1492 (3)0.9222 (3)0.0421 (8)
N20.6217 (3)0.6716 (2)0.6496 (2)0.0346 (7)
N30.5934 (3)0.4609 (2)0.6762 (2)0.0355 (7)
N40.9018 (3)0.6378 (3)0.7802 (2)0.0381 (7)
N50.6963 (3)0.4688 (2)0.8952 (2)0.0351 (7)
N60.2139 (4)0.0933 (3)0.6072 (3)0.0510 (9)
O10.8935 (3)0.3738 (2)0.7808 (2)0.0453 (7)
O20.9479 (3)0.3953 (2)0.6157 (2)0.0555 (8)
O30.2561 (4)0.1607 (3)0.6315 (3)0.0846 (11)
O40.1124 (4)0.1193 (3)0.5549 (3)0.0950 (13)
O50.2686 (5)0.0069 (3)0.6299 (3)0.0955 (13)
O60.9160 (3)0.6477 (2)0.5413 (2)0.0528 (8)
H340.95720.62570.49840.079*
H350.89820.71420.50050.079*
O70.8415 (4)0.0249 (4)0.5631 (4)0.1077 (14)
H360.92240.04380.57040.162*
H370.85910.00190.51680.162*
S10.75950 (12)0.03784 (9)1.10915 (8)0.0496 (3)
S20.95704 (12)0.13273 (9)0.90101 (8)0.0516 (3)
C10.9283 (4)0.3376 (3)0.7155 (3)0.0347 (8)
C20.9388 (5)0.2138 (3)0.7597 (3)0.0464 (10)
H2A1.01930.20260.71700.056*
H2B0.85460.18430.74780.056*
C30.7828 (4)0.1141 (3)0.9666 (3)0.0419 (9)
C40.5530 (4)0.1173 (3)1.0026 (3)0.0425 (10)
C50.5792 (4)0.0571 (3)1.1103 (3)0.0453 (10)
C60.4722 (5)0.0222 (4)1.1986 (4)0.0595 (12)
H60.49100.01811.26940.071*
C70.3367 (6)0.0498 (4)1.1770 (5)0.0686 (14)
H70.26290.02841.23450.082*
C80.3081 (5)0.1085 (4)1.0720 (5)0.0646 (13)
H80.21560.12591.06040.078*
C90.4140 (5)0.1419 (4)0.9840 (4)0.0548 (11)
H90.39320.18000.91360.066*
C100.6308 (4)0.7721 (3)0.6403 (3)0.0419 (9)
H100.70930.79250.66100.050*
C110.5300 (5)0.8482 (3)0.6015 (3)0.0510 (11)
H110.53900.91670.59930.061*
C120.4179 (5)0.8216 (3)0.5668 (3)0.0509 (11)
H120.35170.87330.53730.061*
C130.4014 (4)0.7157 (3)0.5751 (3)0.0412 (9)
C140.5077 (4)0.6425 (3)0.6183 (3)0.0324 (8)
C150.4904 (4)0.5306 (3)0.6342 (3)0.0324 (8)
C160.3699 (4)0.4977 (3)0.6073 (3)0.0388 (9)
C170.3547 (4)0.3878 (4)0.6272 (3)0.0483 (10)
H170.27550.36300.61080.058*
C180.4574 (4)0.3172 (3)0.6711 (3)0.0480 (10)
H180.44930.24400.68480.058*
C190.5741 (4)0.3573 (3)0.6946 (3)0.0414 (9)
H190.64280.30860.72500.050*
C200.2832 (4)0.6799 (4)0.5451 (3)0.0496 (11)
H200.21580.72950.51360.060*
C210.2673 (4)0.5755 (4)0.5616 (3)0.0495 (11)
H210.18800.55370.54280.059*
C220.9995 (4)0.7222 (3)0.7252 (3)0.0482 (10)
H221.02470.74790.65100.058*
C231.0657 (5)0.7738 (4)0.7734 (4)0.0643 (13)
H231.13200.83350.73180.077*
C241.0321 (5)0.7355 (4)0.8821 (4)0.0601 (13)
H241.07720.76790.91560.072*
C250.9300 (4)0.6477 (4)0.9434 (4)0.0477 (10)
C260.8660 (4)0.6015 (3)0.8884 (3)0.0337 (8)
C270.7593 (4)0.5112 (3)0.9494 (3)0.0335 (8)
C280.7236 (4)0.4692 (3)1.0622 (3)0.0431 (10)
C290.6200 (5)0.3799 (4)1.1174 (3)0.0538 (12)
H290.59440.34911.19210.065*
C300.5578 (5)0.3389 (4)1.0624 (4)0.0564 (12)
H300.48930.28001.09850.068*
C310.5983 (4)0.3865 (3)0.9502 (3)0.0458 (10)
H310.55380.35880.91250.055*
C320.8913 (5)0.6029 (4)1.0585 (4)0.0597 (13)
H320.93460.63311.09460.072*
C330.7933 (5)0.5181 (4)1.1143 (4)0.0601 (13)
H330.77010.49021.18900.072*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03768 (18)0.03311 (17)0.03340 (17)0.00174 (11)0.00965 (12)0.01508 (13)
N10.051 (2)0.0323 (18)0.0396 (19)0.0066 (15)0.0090 (16)0.0136 (15)
N20.0384 (18)0.0316 (18)0.0320 (16)0.0034 (14)0.0016 (13)0.0146 (14)
N30.0391 (18)0.0341 (18)0.0336 (17)0.0066 (14)0.0090 (14)0.0155 (14)
N40.0362 (18)0.0378 (19)0.0397 (19)0.0016 (14)0.0030 (14)0.0188 (15)
N50.0355 (18)0.0327 (17)0.0373 (18)0.0010 (14)0.0012 (14)0.0179 (15)
N60.062 (3)0.038 (2)0.042 (2)0.0082 (18)0.0014 (18)0.0123 (17)
O10.0607 (18)0.0383 (16)0.0414 (15)0.0156 (13)0.0106 (13)0.0219 (13)
O20.081 (2)0.0449 (17)0.0316 (16)0.0098 (15)0.0083 (15)0.0111 (14)
O30.102 (3)0.070 (2)0.099 (3)0.014 (2)0.011 (2)0.055 (2)
O40.083 (3)0.097 (3)0.090 (3)0.019 (2)0.028 (2)0.028 (2)
O50.124 (3)0.044 (2)0.096 (3)0.013 (2)0.020 (2)0.024 (2)
O60.0600 (19)0.0493 (18)0.0378 (16)0.0131 (14)0.0034 (14)0.0145 (14)
O70.067 (3)0.160 (4)0.126 (4)0.010 (3)0.013 (2)0.093 (3)
S10.0574 (7)0.0492 (7)0.0355 (6)0.0010 (5)0.0078 (5)0.0146 (5)
S20.0508 (7)0.0436 (6)0.0418 (6)0.0146 (5)0.0051 (5)0.0058 (5)
C10.028 (2)0.038 (2)0.038 (2)0.0065 (16)0.0084 (16)0.0177 (19)
C20.058 (3)0.038 (2)0.037 (2)0.013 (2)0.0004 (19)0.0158 (19)
C30.055 (3)0.030 (2)0.036 (2)0.0020 (18)0.0027 (19)0.0124 (17)
C40.051 (3)0.032 (2)0.047 (2)0.0014 (18)0.007 (2)0.0210 (19)
C50.058 (3)0.035 (2)0.043 (2)0.0020 (19)0.001 (2)0.0206 (19)
C60.073 (3)0.053 (3)0.054 (3)0.012 (2)0.003 (3)0.030 (2)
C70.061 (3)0.071 (4)0.077 (4)0.016 (3)0.020 (3)0.045 (3)
C80.048 (3)0.059 (3)0.092 (4)0.003 (2)0.002 (3)0.043 (3)
C90.053 (3)0.051 (3)0.066 (3)0.002 (2)0.009 (2)0.032 (2)
C100.043 (2)0.039 (2)0.044 (2)0.0040 (18)0.0002 (18)0.0209 (19)
C110.062 (3)0.033 (2)0.052 (3)0.009 (2)0.002 (2)0.018 (2)
C120.056 (3)0.040 (2)0.048 (3)0.015 (2)0.006 (2)0.014 (2)
C130.038 (2)0.046 (2)0.035 (2)0.0125 (18)0.0019 (17)0.0174 (19)
C140.035 (2)0.037 (2)0.0248 (18)0.0047 (16)0.0013 (15)0.0148 (16)
C150.036 (2)0.039 (2)0.0227 (18)0.0041 (16)0.0032 (15)0.0156 (16)
C160.035 (2)0.049 (2)0.036 (2)0.0014 (18)0.0058 (17)0.0227 (19)
C170.043 (2)0.061 (3)0.047 (2)0.009 (2)0.0067 (19)0.030 (2)
C180.056 (3)0.040 (2)0.053 (3)0.003 (2)0.013 (2)0.025 (2)
C190.050 (2)0.033 (2)0.043 (2)0.0052 (18)0.0152 (19)0.0169 (19)
C200.036 (2)0.066 (3)0.050 (3)0.020 (2)0.0168 (19)0.028 (2)
C210.042 (2)0.066 (3)0.053 (3)0.010 (2)0.018 (2)0.035 (2)
C220.047 (3)0.039 (2)0.050 (3)0.0114 (19)0.003 (2)0.017 (2)
C230.053 (3)0.051 (3)0.087 (4)0.017 (2)0.005 (3)0.033 (3)
C240.055 (3)0.062 (3)0.086 (4)0.002 (2)0.016 (3)0.053 (3)
C250.045 (3)0.053 (3)0.060 (3)0.007 (2)0.017 (2)0.038 (2)
C260.030 (2)0.037 (2)0.040 (2)0.0081 (16)0.0097 (16)0.0215 (18)
C270.035 (2)0.033 (2)0.035 (2)0.0083 (16)0.0082 (16)0.0178 (17)
C280.045 (2)0.051 (3)0.037 (2)0.015 (2)0.0055 (18)0.024 (2)
C290.059 (3)0.053 (3)0.036 (2)0.004 (2)0.011 (2)0.015 (2)
C300.055 (3)0.045 (3)0.057 (3)0.008 (2)0.013 (2)0.020 (2)
C310.050 (3)0.040 (2)0.048 (3)0.0057 (19)0.002 (2)0.024 (2)
C320.064 (3)0.081 (4)0.066 (3)0.014 (3)0.028 (3)0.056 (3)
C330.067 (3)0.081 (4)0.047 (3)0.015 (3)0.015 (2)0.040 (3)
Geometric parameters (Å, º) top
Cd1—O12.240 (2)C9—H90.9300
Cd1—O62.274 (3)C10—C111.384 (5)
Cd1—N32.376 (3)C10—H100.9300
Cd1—N42.376 (3)C11—C121.355 (6)
Cd1—N52.383 (3)C11—H110.9300
Cd1—N22.394 (3)C12—C131.409 (6)
N1—C31.291 (5)C12—H120.9300
N1—C41.390 (5)C13—C141.412 (5)
N2—C101.325 (5)C13—C201.424 (6)
N2—C141.357 (5)C14—C151.449 (5)
N3—C191.328 (5)C15—C161.398 (5)
N3—C151.360 (4)C16—C171.403 (6)
N4—C221.332 (5)C16—C211.425 (5)
N4—C261.359 (4)C17—C181.369 (6)
N5—C311.317 (5)C17—H170.9300
N5—C271.356 (4)C18—C191.389 (5)
N6—O51.211 (4)C18—H180.9300
N6—O31.214 (5)C19—H190.9300
N6—O41.248 (5)C20—C211.344 (6)
O1—C11.250 (4)C20—H200.9300
O2—C11.235 (4)C21—H210.9300
O6—H340.8500C22—C231.395 (6)
O6—H350.8500C22—H220.9300
O7—H360.8501C23—C241.359 (6)
O7—H370.8501C23—H230.9300
S1—C51.740 (4)C24—C251.395 (6)
S1—C31.759 (4)C24—H240.9300
S2—C31.748 (4)C25—C261.407 (5)
S2—C21.803 (4)C25—C321.434 (6)
C1—C21.517 (5)C26—C271.441 (5)
C2—H2A0.9700C27—C281.407 (5)
C2—H2B0.9700C28—C291.407 (6)
C4—C91.397 (6)C28—C331.430 (6)
C4—C51.405 (5)C29—C301.347 (6)
C5—C61.387 (6)C29—H290.9300
C6—C71.379 (7)C30—C311.396 (6)
C6—H60.9300C30—H300.9300
C7—C81.380 (7)C31—H310.9300
C7—H70.9300C32—C331.338 (7)
C8—C91.380 (6)C32—H320.9300
C8—H80.9300C33—H330.9300
O1—Cd1—O6108.46 (10)C11—C10—H10118.2
O1—Cd1—N393.32 (10)C12—C11—C10119.0 (4)
O6—Cd1—N3104.53 (10)C12—C11—H11120.5
O1—Cd1—N4103.36 (10)C10—C11—H11120.5
O6—Cd1—N490.47 (11)C11—C12—C13120.1 (4)
N3—Cd1—N4152.86 (10)C11—C12—H12119.9
O1—Cd1—N580.97 (9)C13—C12—H12119.9
O6—Cd1—N5160.14 (10)C12—C13—C14116.8 (4)
N3—Cd1—N592.00 (10)C12—C13—C20123.4 (4)
N4—Cd1—N570.11 (10)C14—C13—C20119.8 (4)
O1—Cd1—N2162.06 (10)N2—C14—C13122.3 (3)
O6—Cd1—N283.42 (10)N2—C14—C15119.1 (3)
N3—Cd1—N270.26 (10)C13—C14—C15118.5 (3)
N4—Cd1—N289.59 (10)N3—C15—C16122.4 (3)
N5—Cd1—N292.11 (10)N3—C15—C14117.8 (3)
C3—N1—C4109.4 (3)C16—C15—C14119.8 (3)
C10—N2—C14118.0 (3)C15—C16—C17118.1 (3)
C10—N2—Cd1126.4 (3)C15—C16—C21119.6 (4)
C14—N2—Cd1115.6 (2)C17—C16—C21122.3 (4)
C19—N3—C15117.5 (3)C18—C17—C16119.4 (4)
C19—N3—Cd1125.7 (2)C18—C17—H17120.3
C15—N3—Cd1116.8 (2)C16—C17—H17120.3
C22—N4—C26117.6 (3)C17—C18—C19118.6 (4)
C22—N4—Cd1126.0 (3)C17—C18—H18120.7
C26—N4—Cd1116.2 (2)C19—C18—H18120.7
C31—N5—C27118.6 (3)N3—C19—C18124.0 (4)
C31—N5—Cd1124.8 (3)N3—C19—H19118.0
C27—N5—Cd1116.2 (2)C18—C19—H19118.0
O5—N6—O3122.4 (5)C21—C20—C13121.1 (4)
O5—N6—O4121.4 (4)C21—C20—H20119.4
O3—N6—O4116.2 (4)C13—C20—H20119.4
C1—O1—Cd1114.2 (2)C20—C21—C16121.1 (4)
Cd1—O6—H34125.3C20—C21—H21119.4
Cd1—O6—H35124.4C16—C21—H21119.4
H34—O6—H35105.0N4—C22—C23123.1 (4)
H36—O7—H37104.7N4—C22—H22118.4
C5—S1—C388.46 (19)C23—C22—H22118.4
C3—S2—C2102.8 (2)C24—C23—C22119.1 (4)
O2—C1—O1124.4 (3)C24—C23—H23120.5
O2—C1—C2116.8 (3)C22—C23—H23120.5
O1—C1—C2118.7 (3)C23—C24—C25120.1 (4)
C1—C2—S2117.5 (3)C23—C24—H24120.0
C1—C2—H2A107.9C25—C24—H24120.0
S2—C2—H2A107.9C24—C25—C26117.4 (4)
C1—C2—H2B107.9C24—C25—C32122.6 (4)
S2—C2—H2B107.9C26—C25—C32119.9 (4)
H2A—C2—H2B107.2N4—C26—C25122.6 (4)
N1—C3—S2127.3 (3)N4—C26—C27118.6 (3)
N1—C3—S1117.1 (3)C25—C26—C27118.8 (3)
S2—C3—S1115.6 (2)N5—C27—C28121.8 (4)
N1—C4—C9125.0 (4)N5—C27—C26118.3 (3)
N1—C4—C5116.2 (4)C28—C27—C26119.9 (3)
C9—C4—C5118.7 (4)C27—C28—C29117.2 (4)
C6—C5—C4122.4 (4)C27—C28—C33119.1 (4)
C6—C5—S1128.8 (4)C29—C28—C33123.7 (4)
C4—C5—S1108.8 (3)C30—C29—C28120.3 (4)
C7—C6—C5117.2 (5)C30—C29—H29119.8
C7—C6—H6121.4C28—C29—H29119.8
C5—C6—H6121.4C29—C30—C31118.7 (4)
C6—C7—C8121.6 (5)C29—C30—H30120.6
C6—C7—H7119.2C31—C30—H30120.6
C8—C7—H7119.2N5—C31—C30123.3 (4)
C9—C8—C7121.3 (5)N5—C31—H31118.4
C9—C8—H8119.3C30—C31—H31118.4
C7—C8—H8119.3C33—C32—C25120.7 (4)
C8—C9—C4118.8 (4)C33—C32—H32119.7
C8—C9—H9120.6C25—C32—H32119.7
C4—C9—H9120.6C32—C33—C28121.6 (4)
N2—C10—C11123.6 (4)C32—C33—H33119.2
N2—C10—H10118.2C28—C33—H33119.2
O1—Cd1—N2—C10152.5 (3)N2—C10—C11—C122.7 (6)
O6—Cd1—N2—C1074.8 (3)C10—C11—C12—C133.0 (6)
N3—Cd1—N2—C10177.2 (3)C11—C12—C13—C141.4 (6)
N4—Cd1—N2—C1015.7 (3)C11—C12—C13—C20177.0 (4)
N5—Cd1—N2—C1085.8 (3)C10—N2—C14—C131.0 (5)
O1—Cd1—N2—C1430.6 (4)Cd1—N2—C14—C13176.2 (3)
O6—Cd1—N2—C14102.1 (2)C10—N2—C14—C15176.0 (3)
N3—Cd1—N2—C145.9 (2)Cd1—N2—C14—C156.8 (4)
N4—Cd1—N2—C14167.3 (2)C12—C13—C14—N20.6 (5)
N5—Cd1—N2—C1497.3 (2)C20—C13—C14—N2179.1 (3)
O1—Cd1—N3—C193.2 (3)C12—C13—C14—C15176.4 (3)
O6—Cd1—N3—C19106.8 (3)C20—C13—C14—C152.1 (5)
N4—Cd1—N3—C19131.6 (3)C19—N3—C15—C162.0 (5)
N5—Cd1—N3—C1984.3 (3)Cd1—N3—C15—C16177.6 (3)
N2—Cd1—N3—C19175.8 (3)C19—N3—C15—C14177.4 (3)
O1—Cd1—N3—C15177.2 (2)Cd1—N3—C15—C143.0 (4)
O6—Cd1—N3—C1572.7 (2)N2—C14—C15—N32.6 (5)
N4—Cd1—N3—C1548.9 (4)C13—C14—C15—N3179.7 (3)
N5—Cd1—N3—C1596.2 (2)N2—C14—C15—C16176.8 (3)
N2—Cd1—N3—C154.6 (2)C13—C14—C15—C160.3 (5)
O1—Cd1—N4—C22106.7 (3)N3—C15—C16—C171.4 (5)
O6—Cd1—N4—C222.4 (3)C14—C15—C16—C17177.9 (3)
N3—Cd1—N4—C22126.9 (3)N3—C15—C16—C21178.8 (3)
N5—Cd1—N4—C22178.2 (3)C14—C15—C16—C211.9 (5)
N2—Cd1—N4—C2285.8 (3)C15—C16—C17—C180.4 (6)
O1—Cd1—N4—C2669.2 (2)C21—C16—C17—C18179.8 (4)
O6—Cd1—N4—C26178.3 (2)C16—C17—C18—C190.0 (6)
N3—Cd1—N4—C2657.3 (4)C15—N3—C19—C181.6 (6)
N5—Cd1—N4—C265.9 (2)Cd1—N3—C19—C18177.9 (3)
N2—Cd1—N4—C2698.3 (2)C17—C18—C19—N30.7 (6)
O1—Cd1—N5—C3171.5 (3)C12—C13—C20—C21175.4 (4)
O6—Cd1—N5—C31168.3 (3)C14—C13—C20—C213.0 (6)
N3—Cd1—N5—C3121.6 (3)C13—C20—C21—C161.5 (6)
N4—Cd1—N5—C31179.3 (3)C15—C16—C21—C201.0 (6)
N2—Cd1—N5—C3191.9 (3)C17—C16—C21—C20178.8 (4)
O1—Cd1—N5—C27100.9 (2)C26—N4—C22—C230.2 (6)
O6—Cd1—N5—C2719.4 (4)Cd1—N4—C22—C23175.6 (3)
N3—Cd1—N5—C27166.1 (2)N4—C22—C23—C241.4 (7)
N4—Cd1—N5—C276.9 (2)C22—C23—C24—C251.6 (7)
N2—Cd1—N5—C2795.7 (2)C23—C24—C25—C260.4 (6)
O6—Cd1—O1—C142.0 (3)C23—C24—C25—C32179.2 (4)
N3—Cd1—O1—C164.5 (3)C22—N4—C26—C251.5 (5)
N4—Cd1—O1—C1137.0 (3)Cd1—N4—C26—C25174.8 (3)
N5—Cd1—O1—C1156.0 (3)C22—N4—C26—C27179.2 (3)
N2—Cd1—O1—C187.7 (4)Cd1—N4—C26—C274.5 (4)
Cd1—O1—C1—O221.0 (5)C24—C25—C26—N41.2 (6)
Cd1—O1—C1—C2155.0 (3)C32—C25—C26—N4177.7 (4)
O2—C1—C2—S2164.2 (3)C24—C25—C26—C27179.5 (3)
O1—C1—C2—S219.6 (5)C32—C25—C26—C271.6 (5)
C3—S2—C2—C180.9 (3)C31—N5—C27—C280.5 (5)
C4—N1—C3—S2179.8 (3)Cd1—N5—C27—C28172.3 (3)
C4—N1—C3—S10.8 (4)C31—N5—C27—C26179.7 (3)
C2—S2—C3—N11.1 (4)Cd1—N5—C27—C267.4 (4)
C2—S2—C3—S1179.4 (2)N4—C26—C27—N52.0 (5)
C5—S1—C3—N11.3 (3)C25—C26—C27—N5178.7 (3)
C5—S1—C3—S2179.2 (2)N4—C26—C27—C28177.8 (3)
C3—N1—C4—C9179.5 (4)C25—C26—C27—C281.6 (5)
C3—N1—C4—C50.3 (5)N5—C27—C28—C290.6 (5)
N1—C4—C5—C6178.5 (4)C26—C27—C28—C29179.1 (3)
C9—C4—C5—C60.7 (6)N5—C27—C28—C33179.6 (3)
N1—C4—C5—S11.2 (4)C26—C27—C28—C330.6 (5)
C9—C4—C5—S1179.6 (3)C27—C28—C29—C300.9 (6)
C3—S1—C5—C6178.5 (4)C33—C28—C29—C30179.4 (4)
C3—S1—C5—C41.3 (3)C28—C29—C30—C310.1 (6)
C4—C5—C6—C70.5 (6)C27—N5—C31—C301.4 (6)
S1—C5—C6—C7179.2 (3)Cd1—N5—C31—C30170.7 (3)
C5—C6—C7—C80.8 (7)C29—C30—C31—N51.2 (6)
C6—C7—C8—C90.2 (7)C24—C25—C32—C33179.6 (4)
C7—C8—C9—C41.4 (7)C26—C25—C32—C330.8 (6)
N1—C4—C9—C8177.5 (4)C25—C32—C33—C280.2 (7)
C5—C4—C9—C81.6 (6)C27—C28—C33—C320.2 (6)
C14—N2—C10—C110.7 (5)C29—C28—C33—C32180.0 (4)
Cd1—N2—C10—C11177.5 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H34···O2i0.851.892.725 (4)169
O6—H35···O4ii0.852.042.852 (5)159
O7—H36···O4iii0.852.032.860 (6)167
O7—H37···O4iv0.852.323.135 (7)160
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z; (iv) x+1, y, z+1.
 

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