Download citation
Download citation
link to html
The distorted octa­hedral coordination of the CdII atom in the title complex, [Cd(C8H5O3)2(C7H6N2)2(H2O)]·4H2O, is formed by four O atoms (two from a chelating carboxyl­ate group, one from a unidentate carboxyl­ate group and one from a water ligand) and two N atoms (from two N-heterocycles); the N atoms are trans to each other. In the crystal structure, mol­ecules are linked into a three-dimensional network by inter­molecular hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046253/lh2238sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046253/lh2238Isup2.hkl
Contains datablock I

CCDC reference: 630095

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.048
  • wR factor = 0.171
  • Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.459 0.871 Tmin(prime) and Tmax expected: 0.748 0.868 RR(prime) = 0.611 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.61 PLAT417_ALERT_2_B Short Inter D-H..H-D H2W2 .. H3W1 .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H3W1 .. H4W2 .. 1.93 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O3W - H3W2 ... ? PLAT420_ALERT_2_B D-H Without Acceptor O4W - H4W2 ... ?
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O1 .. 8.06 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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: 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: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Aqua(benzimidazole-κN)bis(4-formylbenzoato)-κO;κ2O,O'-cadmium(II) tetrahydrate top
Crystal data top
[Cd(C8H5O3)2(C7H6N2)2(H2O)]·4H2OOZ = 2
Mr = 737.00F(000) = 752
Triclinic, P1Dx = 1.528 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.294 (2) ÅCell parameters from 4199 reflections
b = 12.656 (2) Åθ = 3.3–27.5°
c = 12.936 (3) ŵ = 0.75 mm1
α = 73.024 (3)°T = 293 K
β = 69.403 (3)°Prism, colorless
γ = 70.883 (3)°0.38 × 0.28 × 0.19 mm
V = 1602.4 (5) Å3
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
7219 independent reflections
Radiation source: fine-focus sealed tube5767 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
ω scansθmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1414
Tmin = 0.459, Tmax = 0.871k = 1616
15576 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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.171H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.1099P)2 + 0.2597P]
where P = (Fo2 + 2Fc2)/3
7219 reflections(Δ/σ)max = 0.001
415 parametersΔρmax = 0.86 e Å3
0 restraintsΔρmin = 0.78 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.65383 (3)0.66426 (2)0.42960 (2)0.03970 (13)
O10.8588 (3)0.7435 (3)0.3591 (3)0.0498 (7)
O20.7600 (3)0.7328 (3)0.2432 (3)0.0507 (8)
O31.3165 (5)0.9626 (5)0.1295 (5)0.1030 (18)
O40.5538 (3)0.5942 (3)0.6103 (3)0.0474 (7)
O50.6127 (3)0.7342 (3)0.6333 (3)0.0503 (8)
O60.2582 (4)0.6044 (4)1.2127 (3)0.0680 (10)
O1w0.5222 (4)0.5989 (3)0.3730 (4)0.0656 (10)
H1w10.51160.53310.37900.079*
H1w20.46410.64940.34500.079*
O2w0.3763 (5)0.7528 (5)0.2414 (5)0.0895 (15)
H2w10.34340.74450.19480.107*
H2w20.33880.81950.25660.107*
O3w0.2231 (6)0.9684 (6)0.2692 (5)0.1092 (19)
H3w10.28230.99760.21750.131*
H3w20.21670.98160.33190.131*
O4w0.4000 (7)1.0821 (6)0.1174 (7)0.130 (2)
H4w10.36781.10920.06080.156*
H4w20.44831.01470.11080.156*
O5w0.3832 (8)1.2147 (11)0.0876 (6)0.195 (5)
H5w10.33841.27020.12480.233*
H5w20.44201.17350.13300.233*
N10.8165 (4)0.4945 (3)0.4316 (3)0.0446 (8)
N20.9802 (4)0.3668 (3)0.4911 (4)0.0519 (9)
H2n1.02530.32590.53580.062*
N30.5003 (4)0.8371 (3)0.4234 (3)0.0416 (8)
N40.4254 (4)1.0246 (3)0.4052 (3)0.0474 (9)
H4n0.42451.09500.38340.057*
C10.8519 (4)0.7550 (3)0.2615 (4)0.0404 (9)
C20.9545 (4)0.7967 (3)0.1599 (4)0.0403 (9)
C31.0409 (5)0.8460 (4)0.1721 (4)0.0493 (10)
H31.03720.85140.24340.059*
C41.1328 (5)0.8871 (4)0.0777 (5)0.0548 (12)
H41.18980.92120.08570.066*
C51.1396 (5)0.8776 (4)0.0270 (5)0.0547 (12)
C61.0549 (5)0.8273 (5)0.0401 (4)0.0595 (13)
H61.06070.82010.11130.071*
C70.9620 (5)0.7881 (4)0.0533 (4)0.0514 (11)
H70.90400.75570.04460.062*
C81.2390 (6)0.9216 (5)0.1300 (6)0.0737 (17)
H81.23800.91520.19950.088*
C90.5527 (4)0.6576 (3)0.6710 (4)0.0375 (8)
C100.4739 (4)0.6380 (3)0.7923 (3)0.0388 (8)
C110.3838 (5)0.5721 (5)0.8286 (4)0.0551 (12)
H110.37160.54100.77740.066*
C120.3123 (5)0.5529 (5)0.9410 (4)0.0572 (12)
H120.25110.51010.96440.069*
C130.3308 (5)0.5964 (4)1.0183 (4)0.0458 (10)
C140.4216 (5)0.6624 (4)0.9816 (4)0.0509 (11)
H140.43490.69221.03310.061*
C150.4913 (5)0.6835 (4)0.8697 (4)0.0463 (10)
H150.55040.72840.84600.056*
C160.2534 (5)0.5728 (5)1.1358 (4)0.0564 (12)
H160.19460.52901.15260.068*
C170.9068 (4)0.4461 (4)0.3419 (4)0.0406 (9)
C180.9032 (5)0.4652 (4)0.2311 (4)0.0460 (10)
H180.83480.51810.20570.055*
C191.0079 (5)0.4004 (5)0.1605 (4)0.0545 (11)
H191.00870.41060.08620.065*
C201.1099 (5)0.3224 (5)0.1966 (5)0.0599 (13)
H201.17720.28140.14600.072*
C211.1155 (5)0.3029 (4)0.3057 (5)0.0556 (12)
H211.18500.25050.32990.067*
C221.0103 (5)0.3666 (4)0.3780 (4)0.0443 (9)
C230.8653 (5)0.4447 (4)0.5166 (4)0.0506 (11)
H230.82440.46140.58820.061*
C240.3697 (4)0.8612 (4)0.4890 (4)0.0390 (9)
C250.2901 (5)0.7895 (4)0.5555 (4)0.0503 (11)
H250.32080.71080.56210.060*
C260.1642 (5)0.8379 (5)0.6116 (5)0.0623 (14)
H260.10920.79110.65740.075*
C270.1169 (5)0.9571 (5)0.6010 (6)0.0670 (15)
H270.03060.98770.63860.080*
C280.1955 (5)1.0288 (4)0.5365 (5)0.0588 (13)
H280.16531.10740.53120.071*
C290.3227 (4)0.9791 (3)0.4792 (4)0.0413 (9)
C300.5257 (5)0.9373 (4)0.3748 (4)0.0472 (10)
H300.60560.94630.32420.057*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0415 (2)0.03776 (19)0.03156 (19)0.01075 (13)0.00050 (12)0.00613 (12)
O10.060 (2)0.0513 (17)0.0343 (17)0.0170 (16)0.0069 (14)0.0078 (13)
O20.0462 (17)0.0580 (19)0.0396 (18)0.0199 (15)0.0051 (14)0.0013 (14)
O30.079 (3)0.101 (4)0.096 (4)0.042 (3)0.003 (3)0.015 (3)
O40.065 (2)0.0426 (15)0.0295 (15)0.0195 (15)0.0003 (14)0.0088 (12)
O50.0547 (19)0.0501 (18)0.0449 (18)0.0238 (16)0.0071 (15)0.0043 (14)
O60.079 (3)0.079 (3)0.038 (2)0.018 (2)0.0044 (18)0.0193 (18)
O1w0.084 (3)0.0485 (19)0.082 (3)0.0243 (19)0.038 (2)0.0119 (18)
O2w0.099 (4)0.097 (3)0.094 (4)0.028 (3)0.050 (3)0.018 (3)
O3w0.099 (4)0.147 (5)0.102 (4)0.026 (4)0.035 (3)0.053 (4)
O4w0.114 (5)0.134 (5)0.134 (6)0.015 (4)0.041 (4)0.024 (5)
O5w0.155 (7)0.370 (14)0.090 (5)0.150 (9)0.060 (5)0.036 (7)
N10.049 (2)0.0395 (18)0.0351 (19)0.0071 (16)0.0048 (16)0.0065 (15)
N20.061 (2)0.047 (2)0.049 (2)0.0102 (19)0.025 (2)0.0039 (17)
N30.0431 (19)0.0352 (16)0.040 (2)0.0111 (15)0.0036 (15)0.0062 (14)
N40.062 (2)0.0333 (17)0.046 (2)0.0169 (17)0.0151 (18)0.0029 (15)
C10.038 (2)0.0343 (19)0.037 (2)0.0078 (17)0.0003 (17)0.0061 (16)
C20.040 (2)0.038 (2)0.034 (2)0.0095 (17)0.0021 (17)0.0049 (16)
C30.049 (2)0.050 (2)0.045 (3)0.014 (2)0.011 (2)0.005 (2)
C40.044 (2)0.047 (2)0.063 (3)0.014 (2)0.011 (2)0.002 (2)
C50.044 (2)0.047 (2)0.052 (3)0.008 (2)0.000 (2)0.000 (2)
C60.060 (3)0.066 (3)0.036 (3)0.010 (3)0.001 (2)0.010 (2)
C70.054 (3)0.061 (3)0.038 (2)0.025 (2)0.002 (2)0.011 (2)
C80.055 (3)0.070 (4)0.067 (4)0.019 (3)0.001 (3)0.007 (3)
C90.036 (2)0.0349 (19)0.034 (2)0.0073 (16)0.0055 (16)0.0032 (15)
C100.043 (2)0.0372 (19)0.031 (2)0.0087 (17)0.0060 (17)0.0069 (16)
C110.063 (3)0.072 (3)0.039 (2)0.034 (3)0.002 (2)0.019 (2)
C120.064 (3)0.066 (3)0.044 (3)0.035 (3)0.001 (2)0.013 (2)
C130.047 (2)0.042 (2)0.037 (2)0.0051 (19)0.0025 (19)0.0094 (18)
C140.058 (3)0.058 (3)0.040 (3)0.012 (2)0.010 (2)0.022 (2)
C150.055 (3)0.047 (2)0.040 (2)0.019 (2)0.009 (2)0.0125 (19)
C160.062 (3)0.059 (3)0.039 (3)0.017 (2)0.001 (2)0.013 (2)
C170.043 (2)0.038 (2)0.037 (2)0.0123 (18)0.0063 (17)0.0052 (16)
C180.055 (3)0.044 (2)0.040 (2)0.013 (2)0.015 (2)0.0076 (18)
C190.064 (3)0.060 (3)0.040 (3)0.019 (2)0.007 (2)0.015 (2)
C200.050 (3)0.059 (3)0.058 (3)0.011 (2)0.006 (2)0.025 (2)
C210.044 (2)0.053 (3)0.061 (3)0.005 (2)0.010 (2)0.013 (2)
C220.047 (2)0.042 (2)0.043 (2)0.0151 (19)0.0102 (19)0.0063 (18)
C230.066 (3)0.045 (2)0.037 (2)0.014 (2)0.013 (2)0.0049 (19)
C240.039 (2)0.039 (2)0.039 (2)0.0095 (17)0.0075 (17)0.0130 (17)
C250.049 (2)0.044 (2)0.056 (3)0.019 (2)0.002 (2)0.014 (2)
C260.051 (3)0.066 (3)0.068 (4)0.025 (2)0.004 (3)0.024 (3)
C270.043 (3)0.077 (4)0.076 (4)0.007 (3)0.002 (3)0.035 (3)
C280.056 (3)0.047 (3)0.069 (4)0.004 (2)0.016 (3)0.026 (2)
C290.048 (2)0.036 (2)0.042 (2)0.0078 (18)0.0156 (19)0.0111 (17)
C300.050 (2)0.048 (2)0.039 (2)0.019 (2)0.0055 (19)0.0038 (19)
Geometric parameters (Å, º) top
Cd1—O12.588 (3)C5—C81.506 (7)
Cd1—O22.331 (3)C6—C71.380 (7)
Cd1—O42.261 (3)C6—H60.9300
Cd1—O1w2.314 (3)C7—H70.9300
Cd1—N12.325 (4)C8—H80.9300
Cd1—N32.304 (4)C9—C101.500 (6)
O1—C11.256 (6)C10—C151.387 (6)
O2—C11.272 (5)C10—C111.394 (6)
O3—C81.157 (8)C11—C121.386 (7)
O4—C91.271 (5)C11—H110.9300
O5—C91.249 (5)C12—C131.375 (7)
O6—C161.199 (6)C12—H120.9300
O1w—H1w10.86C13—C141.401 (7)
O1w—H1w20.85C13—C161.461 (7)
O2w—H2w10.86C14—C151.377 (7)
O2w—H2w20.86C14—H140.9300
O3w—H3w10.86C15—H150.9300
O3w—H3w20.85C16—H160.9300
O4w—H4w10.86C17—C221.392 (7)
O4w—H4w20.86C17—C181.395 (6)
O5w—H5w10.85C18—C191.395 (7)
O5w—H5w20.86C18—H180.9300
N1—C231.306 (6)C19—C201.372 (8)
N1—C171.391 (6)C19—H190.9300
N2—C231.347 (7)C20—C211.381 (8)
N2—C221.382 (6)C20—H200.9300
N2—H2n0.8500C21—C221.402 (7)
N3—C301.315 (6)C21—H210.9300
N3—C241.402 (5)C23—H230.9300
N4—C301.335 (6)C24—C251.381 (6)
N4—C291.388 (6)C24—C291.393 (6)
N4—H4n0.8500C25—C261.374 (7)
C1—C21.507 (6)C25—H250.9300
C2—C71.387 (6)C26—C271.409 (8)
C2—C31.389 (6)C26—H260.9300
C3—C41.390 (7)C27—C281.368 (8)
C3—H30.9300C27—H270.9300
C4—C51.368 (8)C28—C291.393 (7)
C4—H40.9300C28—H280.9300
C5—C61.387 (8)C30—H300.9300
O1—Cd1—O253.3 (1)C15—C10—C11119.3 (4)
O1—Cd1—O4126.6 (1)C15—C10—C9120.5 (4)
O1—Cd1—O1w143.8 (1)C11—C10—C9120.2 (4)
O1—Cd1—N179.8 (1)C12—C11—C10120.1 (4)
O1—Cd1—N397.5 (1)C12—C11—H11120.0
O2—Cd1—O4178.8 (1)C10—C11—H11120.0
O2—Cd1—O1w91.4 (1)C13—C12—C11120.8 (5)
O2—Cd1—N190.8 (1)C13—C12—H12119.6
O2—Cd1—N387.3 (1)C11—C12—H12119.6
O4—Cd1—O1w88.6 (1)C12—C13—C14119.0 (4)
O4—Cd1—N188.1 (1)C12—C13—C16118.4 (5)
O4—Cd1—N393.9 (1)C14—C13—C16122.6 (4)
O1w—Cd1—N194.9 (1)C15—C14—C13120.5 (4)
O1w—Cd1—N387.1 (1)C15—C14—H14119.7
N1—Cd1—N3177.3 (1)C13—C14—H14119.7
C1—O1—Cd186.3 (3)C14—C15—C10120.3 (4)
C1—O2—Cd197.8 (3)C14—C15—H15119.9
C9—O4—Cd1107.6 (2)C10—C15—H15119.9
Cd1—O1w—H1w1134.8O6—C16—C13126.4 (5)
Cd1—O1w—H1w2116.8O6—C16—H16116.8
H1w1—O1w—H1w2108.0C13—C16—H16116.8
H2w1—O2w—H2w2108.2N1—C17—C22109.4 (4)
H3w1—O3w—H3w2109.2N1—C17—C18129.7 (4)
H4w1—O4w—H4w2107.4C22—C17—C18120.8 (4)
H5w1—O5w—H5w2108.8C19—C18—C17116.3 (4)
C23—N1—C17104.8 (4)C19—C18—H18121.8
C23—N1—Cd1122.9 (3)C17—C18—H18121.8
C17—N1—Cd1129.5 (3)C20—C19—C18122.6 (5)
C23—N2—C22106.6 (4)C20—C19—H19118.7
C23—N2—H2n126.7C18—C19—H19118.7
C22—N2—H2n126.7C19—C20—C21121.9 (5)
C30—N3—C24105.2 (4)C19—C20—H20119.0
C30—N3—Cd1125.4 (3)C21—C20—H20119.0
C24—N3—Cd1127.9 (3)C20—C21—C22116.2 (5)
C30—N4—C29107.2 (4)C20—C21—H21121.9
C30—N4—H4n126.4C22—C21—H21121.9
C29—N4—H4n126.4N2—C22—C17105.4 (4)
O1—C1—O2122.5 (4)N2—C22—C21132.4 (5)
O1—C1—C2120.5 (4)C17—C22—C21122.2 (4)
O2—C1—C2117.0 (4)N1—C23—N2113.8 (4)
C7—C2—C3119.4 (4)N1—C23—H23123.1
C7—C2—C1120.3 (4)N2—C23—H23123.1
C3—C2—C1120.3 (4)C25—C24—C29120.6 (4)
C2—C3—C4120.0 (5)C25—C24—N3130.8 (4)
C2—C3—H3120.0C29—C24—N3108.6 (4)
C4—C3—H3120.0C26—C25—C24118.0 (4)
C5—C4—C3120.1 (5)C26—C25—H25121.0
C5—C4—H4120.0C24—C25—H25121.0
C3—C4—H4120.0C25—C26—C27121.2 (5)
C4—C5—C6120.5 (5)C25—C26—H26119.4
C4—C5—C8120.6 (5)C27—C26—H26119.4
C6—C5—C8118.9 (5)C28—C27—C26121.3 (5)
C7—C6—C5119.6 (5)C28—C27—H27119.4
C7—C6—H6120.2C26—C27—H27119.4
C5—C6—H6120.2C27—C28—C29117.2 (4)
C6—C7—C2120.5 (5)C27—C28—H28121.4
C6—C7—H7119.8C29—C28—H28121.4
C2—C7—H7119.8N4—C29—C28132.6 (4)
O3—C8—C5125.2 (7)N4—C29—C24105.6 (4)
O3—C8—H8117.4C28—C29—C24121.7 (4)
C5—C8—H8117.4N3—C30—N4113.4 (4)
O5—C9—O4122.7 (4)N3—C30—H30123.3
O5—C9—C10120.1 (4)N4—C30—H30123.3
O4—C9—C10117.1 (3)
O4—Cd1—O1—C1176.6 (2)O4—C9—C10—C1114.1 (6)
N3—Cd1—O1—C182.9 (3)C15—C10—C11—C120.3 (8)
O1w—Cd1—O1—C112.4 (3)C9—C10—C11—C12179.2 (5)
N1—Cd1—O1—C196.7 (3)C10—C11—C12—C131.3 (9)
O2—Cd1—O1—C11.9 (2)C11—C12—C13—C141.2 (8)
N3—Cd1—O2—C1103.3 (3)C11—C12—C13—C16179.6 (5)
O1w—Cd1—O2—C1169.7 (3)C12—C13—C14—C150.0 (7)
N1—Cd1—O2—C174.8 (3)C16—C13—C14—C15179.3 (5)
O1—Cd1—O2—C11.9 (2)C13—C14—C15—C101.0 (7)
N3—Cd1—O4—C961.8 (3)C11—C10—C15—C140.9 (7)
O1w—Cd1—O4—C9148.8 (3)C9—C10—C15—C14178.1 (4)
N1—Cd1—O4—C9116.3 (3)C12—C13—C16—O6180.0 (6)
O1—Cd1—O4—C940.4 (3)C14—C13—C16—O60.8 (9)
O4—Cd1—N1—C2342.4 (4)C23—N1—C17—C220.3 (5)
O1w—Cd1—N1—C23130.8 (4)Cd1—N1—C17—C22160.6 (3)
O2—Cd1—N1—C23137.7 (4)C23—N1—C17—C18178.1 (5)
O1—Cd1—N1—C2385.3 (4)Cd1—N1—C17—C1821.0 (7)
O4—Cd1—N1—C17159.7 (4)N1—C17—C18—C19178.2 (4)
O1w—Cd1—N1—C1771.4 (4)C22—C17—C18—C190.1 (6)
O2—Cd1—N1—C1720.1 (4)C17—C18—C19—C200.3 (7)
O1—Cd1—N1—C1772.5 (4)C18—C19—C20—C210.1 (8)
O4—Cd1—N3—C30139.5 (4)C19—C20—C21—C220.6 (8)
O1w—Cd1—N3—C30132.2 (4)C23—N2—C22—C170.8 (5)
O2—Cd1—N3—C3040.6 (4)C23—N2—C22—C21179.0 (5)
O1—Cd1—N3—C3011.7 (4)N1—C17—C22—N20.7 (5)
O4—Cd1—N3—C2424.7 (4)C18—C17—C22—N2177.9 (4)
O1w—Cd1—N3—C2463.6 (4)N1—C17—C22—C21179.1 (4)
O2—Cd1—N3—C24155.1 (4)C18—C17—C22—C210.5 (7)
O1—Cd1—N3—C24152.5 (3)C20—C21—C22—N2177.0 (5)
Cd1—O1—C1—O23.4 (4)C20—C21—C22—C170.8 (7)
Cd1—O1—C1—C2176.7 (3)C17—N1—C23—N20.3 (5)
Cd1—O2—C1—O13.8 (4)Cd1—N1—C23—N2162.7 (3)
Cd1—O2—C1—C2176.3 (3)C22—N2—C23—N10.7 (6)
O1—C1—C2—C7167.2 (4)C30—N3—C24—C25178.0 (5)
O2—C1—C2—C712.9 (6)Cd1—N3—C24—C2515.3 (7)
O1—C1—C2—C314.0 (6)C30—N3—C24—C292.2 (5)
O2—C1—C2—C3165.9 (4)Cd1—N3—C24—C29164.6 (3)
C7—C2—C3—C40.6 (7)C29—C24—C25—C260.2 (7)
C1—C2—C3—C4178.2 (4)N3—C24—C25—C26179.6 (5)
C2—C3—C4—C51.0 (7)C24—C25—C26—C270.6 (9)
C3—C4—C5—C60.2 (8)C25—C26—C27—C281.5 (10)
C3—C4—C5—C8179.9 (5)C26—C27—C28—C291.9 (9)
C4—C5—C6—C70.9 (8)C30—N4—C29—C28179.5 (5)
C8—C5—C6—C7179.0 (5)C30—N4—C29—C240.2 (5)
C5—C6—C7—C21.2 (8)C27—C28—C29—N4177.7 (5)
C3—C2—C7—C60.5 (7)C27—C28—C29—C241.6 (8)
C1—C2—C7—C6179.3 (4)C25—C24—C29—N4178.7 (4)
C4—C5—C8—O31.9 (9)N3—C24—C29—N41.5 (5)
C6—C5—C8—O3178.1 (6)C25—C24—C29—C280.7 (7)
Cd1—O4—C9—O58.1 (5)N3—C24—C29—C28179.1 (4)
Cd1—O4—C9—C10171.3 (3)C24—N3—C30—N42.1 (5)
O5—C9—C10—C1515.8 (6)Cd1—N3—C30—N4165.0 (3)
O4—C9—C10—C15164.8 (4)C29—N4—C30—N31.2 (5)
O5—C9—C10—C11165.3 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O4i0.861.932.774 (4)166
O1w—H1w2···O2w0.851.892.710 (6)162
O2w—H2w1···O6ii0.862.202.800 (6)127
O2w—H2w2···O3w0.861.932.759 (8)164
O3w—H3w1···O4w0.861.872.72 (1)170
O4w—H4w1···O5w0.861.982.73 (1)144
O5w—H5w1···O2iii0.852.202.813 (7)129
O5w—H5w2···O2wiii0.862.352.82 (1)115
N2—H2n···O1iv0.852.032.871 (5)169
N4—H4n···O5v0.852.022.855 (5)166
O3W—H3W2···Cg0.852.733.504 (7)151
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y, z1; (iii) x+1, y+2, z; (iv) x+2, y+1, z+1; (v) x+1, y+2, z+1.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds