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In the title compound, [Cd(C8H4O4)(C36H44N4O4)]·C8H6O4, the CdII atom is six-coordinated by four N atoms from the macrocyclic ligand and two O atoms from a benzene-1,3-dicarboxyl­ate ligand. The complex mol­ecules are linked by N—H...O hydrogen bonds, forming a one-dimensional chain structure along the b axis. The chains are further connected through N—H...O and O—H...O hydrogen bonds between the complex mol­ecule and an uncoordinated benzene-1,3-dicarboxylic acid mol­ecule, resulting in a two-dimensional supra­molecular network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536808033138/hy2157sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536808033138/hy2157Isup2.hkl
Contains datablock I

CCDC reference: 709531

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.085
  • wR factor = 0.185
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.158 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.16 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O11
Alert level C Value of measurement temperature given = 293.000 Value of melting point given = 0.000 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.57 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 -- O12 .. 9.85 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17 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 N3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C45 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 12 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1N ... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 9 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT793_ALERT_4_G Check the Absolute Configuration of N1 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of N2 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of N3 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of N4 ..... R
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

As part of an investigation of the supramolecular chemistry of crown ether systems, we present here the crystal structure of the title compound.

In the title compound, the CdII atom displays a psudo-square-pyramidal coordination geometry, defined by four N atoms from the macrocyclic ligand in the basal plane and two O atoms of the carboxylate group of a benzene-1,3-dicarboxylate ligand (Fig. 1). The bond distances (Cd—N, Cd—O) and angles (N—Cd—N, N—Cd—O) are normal (Table 1) (Banerjee et al., 2005; Liu et al., 2005). The complex molecules are linked by N—H···O hydrogen bonds, forming a one-dimensional chain structure along the b-axis (Table 2). The uncoordinated benzene-1,3-dicarboxylic acid molecules are located on both sides of the chain. The adjacent chains are further connected through N—H···O and O—H···O hydrogen bonds between the complex molecule and the benzene-1,3-dicarboxylic acid, resulting in a two-dimensional supramolecular network (Fig. 2) (Sarkar et al., 2008).

Related literature top

For related literature, see: Banerjee et al. (2005); Liu et al. (2005); Sarkar et al. (2008). [From the Section Editors: It would be much more useful to readers if the "Related literature" section had some kind of simple sub-division, so that, instead of just "For related literature, see···" it said, for example, "For general background, see···. For related structures, see···." etc. Please revise this section as indicated.]

Experimental top

A mixture of Cd(OH)2 (0.146 g, 1 mmol), benzene-1,3-dicarboxylic acid (0.162 g, 1 mmol) and 3,4:9,10:17,18:23,24-tetrabenzo-1,12,15,26-tetraaza-5,8,19,22- tetraoxacyclooctacosane (0.596 g, 1 mmol) in EtOH (10 ml) was placed in a 20 ml Teflon-lined reactor and heated at 393 K for 3 d. After the reactor was gradually cooled to room temperature at a rate of 10 K h-1, colorless crystals were obtained.

Refinement top

H atoms bound to C atoms were positioned geometrically and refined as riding, with C—H = 0.93 (CH) and 0.97 Å (CH2) and with Uiso(H) = 1.2Ueq(C). H atoms bound to N and O atoms were located in a difference Fourier map and refined with restraints of N—H = 0.84 (2) and O—H = 0.86 (2) Å and with Uiso(H) = 1.2Ueq(N) or Uiso(H) = 1.5Ueq(O).

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: PROCESS-AUTO (Rigaku, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity.
[Figure 2] Fig. 2. View of the two-dimensional supramolecular structure of the title compound. Hydrogen bonds are shown as dashed lines.
(Benzene-1,3-dicarboxylato-κ2O1,O1')(1,12,15,26-tetraaza- 5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane- κ4N1,N12,N15,N26)cadmium(II) benzene-1,3-dicarboxylic acid solvate top
Crystal data top
[Cd(C8H4O4)(C36H44N4O4)]·C8H6O4F(000) = 2152
Mr = 1039.39Dx = 1.464 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 10582 reflections
a = 12.912 (3) Åθ = 3.1–27.5°
b = 23.330 (5) ŵ = 0.53 mm1
c = 16.086 (3) ÅT = 293 K
β = 103.37 (3)°Block, colourless
V = 4714.4 (18) Å30.34 × 0.29 × 0.21 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
10582 independent reflections
Radiation source: 18 kW rotation anode4951 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.158
ω scansθmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1615
Tmin = 0.842, Tmax = 0.913k = 3030
43452 measured reflectionsl = 2020
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)] = 0.085Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.185H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0557P)2 + 6.3548P]
where P = (Fo2 + 2Fc2)/3
10582 reflections(Δ/σ)max = 0.001
640 parametersΔρmax = 0.68 e Å3
9 restraintsΔρmin = 0.71 e Å3
Crystal data top
[Cd(C8H4O4)(C36H44N4O4)]·C8H6O4V = 4714.4 (18) Å3
Mr = 1039.39Z = 4
Monoclinic, P21/nMo Kα radiation
a = 12.912 (3) ŵ = 0.53 mm1
b = 23.330 (5) ÅT = 293 K
c = 16.086 (3) Å0.34 × 0.29 × 0.21 mm
β = 103.37 (3)°
Data collection top
Rigaku R-AXIS RAPID
diffractometer
10582 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
4951 reflections with I > 2σ(I)
Tmin = 0.842, Tmax = 0.913Rint = 0.158
43452 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0859 restraints
wR(F2) = 0.185H atoms treated by a mixture of independent and constrained refinement
S = 1.02Δρmax = 0.68 e Å3
10582 reflectionsΔρmin = 0.71 e Å3
640 parameters
Special details top

Refinement. The crystal quality is not fine and weakly diffracting, so that the value of R(int) is greater than 0.15.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.82429 (4)0.70844 (2)0.68005 (3)0.04757 (17)
C10.7605 (6)0.6571 (3)0.9444 (4)0.060 (2)
C20.6668 (8)0.6673 (4)0.9702 (6)0.090 (3)
H20.62280.69750.94630.108*
C30.6387 (9)0.6330 (7)1.0308 (7)0.126 (5)
H30.57690.64061.04920.151*
C40.7012 (12)0.5884 (6)1.0634 (6)0.122 (5)
H40.67940.56391.10160.147*
C50.7954 (11)0.5784 (5)1.0419 (6)0.109 (4)
H50.84020.54901.06750.131*
C60.8223 (8)0.6133 (4)0.9807 (5)0.074 (2)
C71.0047 (8)0.5921 (5)1.0100 (6)0.116 (4)
H7A0.99590.55611.03780.140*
H7B1.01770.62171.05350.140*
C81.1002 (8)0.5876 (5)0.9714 (7)0.116 (4)
H8A1.16460.58531.01650.140*
H8B1.09510.55320.93700.140*
C91.1934 (7)0.6434 (4)0.8896 (6)0.088 (3)
C101.2900 (8)0.6155 (5)0.9199 (6)0.115 (4)
H101.29770.58870.96360.138*
C111.3740 (9)0.6284 (6)0.8837 (9)0.125 (5)
H111.43890.60990.90300.150*
C121.3626 (8)0.6679 (5)0.8201 (9)0.118 (4)
H121.41980.67700.79640.142*
C131.2657 (7)0.6944 (4)0.7910 (6)0.090 (3)
H131.25870.72130.74740.108*
C141.1804 (6)0.6827 (3)0.8234 (5)0.068 (2)
C151.0722 (5)0.7088 (3)0.7890 (4)0.0609 (18)
H15A1.04600.72420.83630.073*
H15B1.07930.74050.75160.073*
C161.0233 (7)0.6366 (4)0.6768 (5)0.112 (4)
H16A0.99340.59840.67630.134*
H16B1.10020.63260.69170.134*
C170.9913 (7)0.6604 (5)0.5876 (5)0.109 (4)
H17A1.03140.69520.58450.131*
H17B1.00970.63290.54800.131*
C180.8618 (6)0.7140 (3)0.4908 (4)0.0618 (19)
H18A0.91040.74590.50700.074*
H18B0.78990.72890.48090.074*
C190.8784 (6)0.6886 (3)0.4090 (4)0.060 (2)
C200.9703 (7)0.6970 (4)0.3810 (5)0.078 (2)
H201.02520.71750.41610.094*
C210.9863 (8)0.6769 (4)0.3043 (6)0.088 (3)
H211.05010.68300.28820.106*
C220.9040 (9)0.6474 (4)0.2527 (5)0.089 (3)
H220.91150.63370.20010.107*
C230.8087 (8)0.6377 (4)0.2782 (5)0.079 (3)
H230.75310.61800.24260.095*
C240.7984 (6)0.6576 (3)0.3560 (4)0.061 (2)
C250.6174 (6)0.6254 (3)0.3339 (5)0.069 (2)
H25A0.63260.58850.31150.083*
H25B0.59300.65130.28620.083*
C260.5341 (6)0.6190 (3)0.3835 (5)0.071 (2)
H26A0.46840.60560.34630.085*
H26B0.55670.59100.42860.085*
C270.4366 (6)0.6752 (3)0.4613 (5)0.062 (2)
C280.3364 (6)0.6499 (3)0.4314 (5)0.071 (2)
H280.32220.62790.38190.086*
C290.2600 (6)0.6585 (4)0.4766 (7)0.088 (3)
H290.19430.64060.45830.105*
C300.2770 (7)0.6917 (4)0.5464 (7)0.095 (3)
H300.22290.69790.57470.115*
C310.3760 (7)0.7167 (4)0.5760 (5)0.080 (3)
H310.38760.73990.62420.096*
C320.4574 (6)0.7078 (3)0.5354 (4)0.0611 (19)
C330.5690 (5)0.7290 (3)0.5729 (4)0.061 (2)
H33A0.59430.74990.52930.073*
H33B0.56740.75540.61910.073*
C340.6087 (6)0.6435 (3)0.6662 (4)0.064 (2)
H34A0.64000.60590.66450.077*
H34B0.53190.63940.64920.077*
C350.6395 (5)0.6666 (3)0.7562 (4)0.0595 (19)
H35A0.61050.70490.75740.071*
H35B0.60900.64250.79340.071*
C360.7893 (6)0.6938 (3)0.8745 (4)0.060 (2)
H36A0.75620.73110.87440.072*
H36B0.86580.69950.88780.072*
C380.7114 (7)0.5151 (4)0.5534 (5)0.071 (2)
C390.7151 (6)0.4983 (3)0.4656 (5)0.0593 (19)
C400.6242 (6)0.4738 (3)0.4124 (5)0.072 (2)
H400.56290.46770.43220.086*
C410.6280 (8)0.4590 (4)0.3298 (5)0.086 (3)
H410.56880.44220.29410.104*
C420.7189 (8)0.4687 (3)0.2990 (6)0.081 (2)
H420.71950.45900.24300.097*
C430.8081 (6)0.4928 (3)0.3516 (5)0.067 (2)
C440.8058 (6)0.5070 (3)0.4330 (5)0.065 (2)
H440.86620.52300.46830.078*
C450.9072 (7)0.5032 (4)0.3212 (7)0.078 (2)
C460.6529 (6)1.0083 (3)0.7105 (5)0.066 (2)
C470.7441 (6)0.9768 (3)0.6899 (4)0.0484 (16)
C480.7501 (6)0.9177 (3)0.6919 (4)0.0528 (17)
H480.69590.89670.70690.063*
C490.8341 (6)0.8891 (3)0.6723 (4)0.058 (2)
C500.9124 (6)0.9191 (3)0.6491 (4)0.063 (2)
H500.96920.89960.63570.075*
C510.9097 (7)0.9778 (3)0.6448 (5)0.073 (2)
H510.96340.99810.62810.088*
C520.8253 (6)1.0064 (3)0.6661 (4)0.067 (2)
H520.82331.04620.66420.080*
C530.8379 (8)0.8241 (3)0.6773 (5)0.065 (2)
O10.5169 (4)0.6717 (2)0.4188 (3)0.0736 (15)
O20.7106 (4)0.6477 (2)0.3893 (3)0.0721 (15)
O30.9132 (6)0.6043 (3)0.9519 (4)0.114 (2)
O41.1044 (6)0.6339 (3)0.9226 (4)0.117 (2)
O60.9880 (5)0.5205 (3)0.3692 (5)0.108 (2)
O70.6451 (5)0.4982 (3)0.5886 (4)0.105 (2)
O90.6665 (4)1.0564 (2)0.7453 (3)0.0647 (13)
O100.5626 (5)0.9828 (3)0.6893 (4)0.100 (2)
O110.7628 (5)0.7989 (2)0.6994 (4)0.0899 (19)
O120.9136 (5)0.7986 (2)0.6586 (4)0.0844 (17)
N10.6446 (5)0.6817 (3)0.6058 (4)0.0567 (16)
H1N0.654 (6)0.660 (3)0.566 (3)0.068*
N20.7561 (4)0.6687 (2)0.7885 (3)0.0499 (14)
H2N0.776 (5)0.6348 (12)0.789 (4)0.060*
N30.8784 (5)0.6731 (3)0.5614 (4)0.0558 (15)
H3N0.843 (5)0.6439 (19)0.547 (4)0.067*
N40.9934 (5)0.6679 (3)0.7413 (4)0.0573 (16)
H4N0.981 (6)0.649 (3)0.783 (3)0.069*
O50.8952 (6)0.4924 (3)0.2400 (5)0.108 (2)
H5O0.953 (5)0.503 (5)0.228 (7)0.162*
O80.7893 (5)0.5506 (3)0.5885 (3)0.0796 (16)
H8O0.795 (7)0.549 (4)0.6431 (17)0.119*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0465 (3)0.0453 (3)0.0494 (3)0.0013 (3)0.0079 (2)0.0025 (3)
C10.066 (5)0.064 (5)0.046 (4)0.005 (4)0.005 (4)0.009 (4)
C20.081 (7)0.116 (8)0.074 (6)0.007 (6)0.017 (5)0.011 (6)
C30.091 (8)0.215 (15)0.070 (7)0.046 (9)0.015 (6)0.017 (8)
C40.150 (12)0.157 (13)0.057 (6)0.067 (10)0.017 (8)0.009 (7)
C50.169 (12)0.087 (8)0.061 (6)0.002 (8)0.002 (7)0.015 (5)
C60.103 (7)0.067 (6)0.045 (4)0.013 (5)0.004 (5)0.004 (4)
C70.119 (9)0.145 (10)0.079 (6)0.001 (8)0.009 (7)0.043 (7)
C80.128 (10)0.103 (9)0.108 (8)0.035 (7)0.008 (7)0.030 (7)
C90.063 (6)0.114 (8)0.075 (6)0.021 (5)0.007 (5)0.012 (6)
C100.087 (7)0.150 (10)0.082 (6)0.051 (7)0.033 (6)0.036 (6)
C110.057 (6)0.150 (12)0.145 (11)0.031 (8)0.020 (7)0.052 (9)
C120.060 (7)0.126 (10)0.164 (12)0.006 (7)0.015 (8)0.066 (9)
C130.057 (5)0.084 (7)0.122 (8)0.018 (5)0.007 (5)0.029 (5)
C140.050 (4)0.072 (5)0.072 (5)0.000 (4)0.006 (4)0.017 (5)
C150.057 (4)0.056 (4)0.065 (4)0.000 (4)0.005 (4)0.009 (4)
C160.082 (7)0.139 (9)0.098 (7)0.050 (6)0.015 (6)0.042 (7)
C170.079 (6)0.175 (11)0.076 (6)0.056 (7)0.024 (5)0.019 (6)
C180.074 (5)0.049 (4)0.059 (4)0.010 (4)0.009 (4)0.001 (4)
C190.066 (5)0.062 (5)0.053 (4)0.004 (4)0.016 (4)0.007 (3)
C200.085 (6)0.086 (7)0.065 (5)0.010 (5)0.019 (5)0.004 (4)
C210.090 (7)0.096 (7)0.084 (6)0.007 (6)0.032 (6)0.012 (5)
C220.125 (8)0.094 (7)0.059 (5)0.002 (6)0.041 (6)0.002 (5)
C230.103 (7)0.085 (6)0.048 (4)0.014 (5)0.015 (5)0.013 (4)
C240.068 (5)0.062 (5)0.054 (4)0.001 (4)0.013 (4)0.005 (4)
C250.070 (5)0.062 (5)0.065 (5)0.007 (4)0.005 (4)0.013 (4)
C260.072 (5)0.062 (5)0.078 (5)0.006 (4)0.015 (5)0.009 (4)
C270.055 (5)0.064 (5)0.063 (5)0.001 (4)0.007 (4)0.013 (4)
C280.064 (5)0.067 (6)0.076 (5)0.002 (4)0.001 (5)0.007 (4)
C290.044 (5)0.091 (7)0.119 (8)0.011 (5)0.000 (5)0.023 (6)
C300.060 (6)0.117 (9)0.111 (8)0.011 (5)0.022 (6)0.001 (6)
C310.066 (5)0.105 (7)0.067 (5)0.024 (5)0.010 (4)0.004 (5)
C320.062 (5)0.066 (5)0.051 (4)0.013 (4)0.003 (4)0.009 (4)
C330.059 (4)0.057 (5)0.060 (4)0.004 (4)0.004 (4)0.001 (3)
C340.059 (5)0.051 (5)0.074 (5)0.009 (4)0.002 (4)0.008 (4)
C350.055 (4)0.061 (5)0.064 (5)0.007 (4)0.017 (4)0.008 (4)
C360.063 (5)0.058 (5)0.057 (4)0.003 (4)0.006 (4)0.005 (3)
C380.077 (6)0.071 (6)0.070 (5)0.010 (5)0.023 (5)0.003 (4)
C390.060 (5)0.053 (5)0.071 (5)0.001 (4)0.026 (4)0.010 (4)
C400.068 (5)0.070 (6)0.085 (6)0.017 (4)0.031 (5)0.008 (4)
C410.093 (7)0.087 (7)0.076 (6)0.025 (5)0.015 (5)0.015 (5)
C420.102 (7)0.065 (6)0.082 (6)0.009 (5)0.039 (6)0.007 (4)
C430.078 (6)0.063 (5)0.069 (5)0.001 (4)0.032 (5)0.002 (4)
C440.063 (5)0.052 (5)0.087 (6)0.003 (4)0.032 (4)0.006 (4)
C450.085 (7)0.071 (6)0.094 (7)0.010 (5)0.054 (6)0.010 (5)
C460.068 (5)0.056 (5)0.081 (5)0.006 (4)0.032 (4)0.003 (4)
C470.060 (4)0.046 (4)0.044 (4)0.000 (3)0.021 (3)0.008 (3)
C480.063 (5)0.050 (5)0.049 (4)0.009 (4)0.020 (4)0.003 (3)
C490.073 (5)0.045 (4)0.047 (4)0.002 (4)0.005 (4)0.002 (3)
C500.063 (5)0.061 (5)0.065 (5)0.013 (4)0.018 (4)0.010 (4)
C510.085 (6)0.057 (6)0.084 (6)0.003 (5)0.034 (5)0.008 (4)
C520.078 (5)0.049 (4)0.076 (5)0.002 (4)0.024 (5)0.005 (4)
C530.080 (6)0.050 (5)0.055 (4)0.009 (5)0.008 (4)0.006 (4)
O10.074 (4)0.073 (4)0.079 (4)0.007 (3)0.027 (3)0.011 (3)
O20.066 (3)0.091 (4)0.058 (3)0.013 (3)0.011 (3)0.011 (3)
O30.112 (5)0.157 (7)0.067 (4)0.064 (5)0.007 (4)0.019 (4)
O40.104 (5)0.155 (7)0.093 (5)0.046 (5)0.027 (4)0.050 (5)
O60.072 (4)0.138 (6)0.123 (5)0.005 (4)0.038 (4)0.008 (5)
O70.107 (5)0.130 (6)0.093 (4)0.040 (4)0.054 (4)0.021 (4)
O90.084 (4)0.043 (3)0.074 (3)0.004 (3)0.033 (3)0.012 (2)
O100.083 (4)0.093 (5)0.138 (5)0.019 (4)0.052 (4)0.039 (4)
O110.110 (5)0.050 (4)0.104 (4)0.001 (3)0.013 (4)0.003 (3)
O120.090 (4)0.054 (4)0.104 (4)0.018 (3)0.013 (3)0.008 (3)
N10.050 (3)0.063 (4)0.051 (4)0.005 (3)0.002 (3)0.010 (3)
N20.047 (3)0.047 (3)0.053 (3)0.001 (3)0.006 (3)0.004 (3)
N30.049 (4)0.068 (4)0.050 (3)0.006 (3)0.010 (3)0.008 (3)
N40.050 (3)0.057 (4)0.058 (4)0.006 (3)0.001 (3)0.000 (3)
O50.130 (6)0.102 (5)0.116 (5)0.012 (5)0.075 (5)0.006 (4)
O80.090 (4)0.077 (4)0.068 (3)0.022 (3)0.012 (3)0.003 (3)
Geometric parameters (Å, º) top
Cd1—N12.433 (6)C26—O11.392 (8)
Cd1—N22.321 (6)C26—H26A0.9700
Cd1—N32.329 (6)C26—H26B0.9700
Cd1—N42.374 (6)C27—O11.370 (9)
Cd1—O112.302 (6)C27—C321.387 (10)
Cd1—O122.462 (6)C27—C281.401 (10)
Cd1—C532.706 (8)C28—C291.369 (11)
C1—C61.344 (10)C28—H280.9300
C1—C21.388 (11)C29—C301.341 (12)
C1—C361.526 (10)C29—H290.9300
C2—C31.373 (13)C30—C311.384 (12)
C2—H20.9300C30—H300.9300
C3—C41.346 (16)C31—C321.376 (10)
C3—H30.9300C31—H310.9300
C4—C51.360 (15)C32—C331.510 (9)
C4—H40.9300C33—N11.487 (8)
C5—C61.383 (13)C33—H33A0.9700
C5—H50.9300C33—H33B0.9700
C6—O31.375 (10)C34—N11.471 (9)
C7—O31.357 (10)C34—C351.509 (9)
C7—C81.507 (8)C34—H34A0.9700
C7—H7A0.9700C34—H34B0.9700
C7—H7B0.9700C35—N21.475 (8)
C8—O41.343 (11)C35—H35A0.9700
C8—H8A0.9700C35—H35B0.9700
C8—H8B0.9700C36—N21.471 (8)
C9—C141.385 (12)C36—H36A0.9700
C9—O41.391 (11)C36—H36B0.9700
C9—C101.392 (12)C38—O71.197 (9)
C10—C111.376 (15)C38—O81.325 (9)
C10—H100.9300C38—C391.478 (10)
C11—C121.361 (16)C39—C441.403 (10)
C11—H110.9300C39—C401.404 (10)
C12—C131.376 (13)C40—C411.386 (10)
C12—H120.9300C40—H400.9300
C13—C141.351 (11)C41—C421.394 (11)
C13—H130.9300C41—H410.9300
C14—C151.507 (10)C42—C431.380 (10)
C15—N41.475 (9)C42—H420.9300
C15—H15A0.9700C43—C441.358 (10)
C15—H15B0.9700C43—C451.492 (8)
C16—N41.394 (10)C44—H440.9300
C16—C171.506 (8)C45—O61.214 (10)
C16—H16A0.9700C45—O51.304 (11)
C16—H16B0.9700C46—O91.246 (8)
C17—N31.452 (10)C46—O101.283 (9)
C17—H17A0.9700C46—C471.490 (10)
C17—H17B0.9700C47—C521.381 (9)
C18—N31.461 (8)C47—C481.382 (9)
C18—C191.503 (10)C48—C491.370 (10)
C18—H18A0.9700C48—H480.9300
C18—H18B0.9700C49—C501.351 (10)
C19—C201.376 (10)C49—C531.518 (10)
C19—C241.382 (10)C50—C511.372 (10)
C20—C211.379 (11)C50—H500.9300
C20—H200.9300C51—C521.385 (10)
C21—C221.372 (12)C51—H510.9300
C21—H210.9300C52—H520.9300
C22—C231.402 (12)C53—O121.239 (9)
C22—H220.9300C53—O111.253 (10)
C23—C241.371 (10)N1—H1N0.85 (6)
C23—H230.9300N2—H2N0.83 (2)
C24—O21.380 (9)N3—H3N0.82 (5)
C25—O21.420 (8)N4—H4N0.85 (6)
C25—C261.489 (10)O5—H5O0.85 (8)
C25—H25A0.9700O8—H8O0.87 (2)
C25—H25B0.9700
O11—Cd1—N293.5 (2)C29—C28—H28120.7
O11—Cd1—N3127.9 (2)C27—C28—H28120.7
N2—Cd1—N3135.4 (2)C30—C29—C28122.0 (9)
O11—Cd1—N4128.5 (2)C30—C29—H29119.0
N2—Cd1—N490.1 (2)C28—C29—H29119.0
N3—Cd1—N477.1 (2)C29—C30—C31119.4 (9)
O11—Cd1—N188.9 (2)C29—C30—H30120.3
N2—Cd1—N177.4 (2)C31—C30—H30120.3
N3—Cd1—N186.6 (2)C32—C31—C30121.3 (8)
N4—Cd1—N1141.5 (2)C32—C31—H31119.3
O11—Cd1—O1254.7 (2)C30—C31—H31119.3
N2—Cd1—O12135.87 (19)C31—C32—C27118.2 (7)
N3—Cd1—O1287.1 (2)C31—C32—C33121.7 (7)
N4—Cd1—O1289.0 (2)C27—C32—C33120.0 (7)
N1—Cd1—O12125.1 (2)N1—C33—C32112.7 (6)
C6—C1—C2118.1 (9)N1—C33—H33A109.0
C6—C1—C36121.7 (8)C32—C33—H33A109.0
C2—C1—C36120.1 (7)N1—C33—H33B109.0
C3—C2—C1120.2 (10)C32—C33—H33B109.0
C3—C2—H2119.9H33A—C33—H33B107.8
C1—C2—H2119.9N1—C34—C35111.3 (6)
C4—C3—C2119.6 (12)N1—C34—H34A109.4
C4—C3—H3120.2C35—C34—H34A109.4
C2—C3—H3120.2N1—C34—H34B109.4
C3—C4—C5121.7 (12)C35—C34—H34B109.4
C3—C4—H4119.2H34A—C34—H34B108.0
C5—C4—H4119.2N2—C35—C34111.8 (6)
C4—C5—C6117.8 (11)N2—C35—H35A109.3
C4—C5—H5121.1C34—C35—H35A109.3
C6—C5—H5121.1N2—C35—H35B109.3
C1—C6—O3115.9 (8)C34—C35—H35B109.3
C1—C6—C5122.4 (10)H35A—C35—H35B107.9
O3—C6—C5121.7 (9)N2—C36—C1113.7 (6)
O3—C7—C8113.3 (8)N2—C36—H36A108.8
O3—C7—H7A108.9C1—C36—H36A108.8
C8—C7—H7A108.9N2—C36—H36B108.8
O3—C7—H7B108.9C1—C36—H36B108.8
C8—C7—H7B108.9H36A—C36—H36B107.7
H7A—C7—H7B107.7O7—C38—O8124.1 (8)
O4—C8—C7109.5 (8)O7—C38—C39123.4 (8)
O4—C8—H8A109.8O8—C38—C39112.6 (8)
C7—C8—H8A109.8C44—C39—C40119.0 (7)
O4—C8—H8B109.8C44—C39—C38122.2 (7)
C7—C8—H8B109.8C40—C39—C38118.8 (7)
H8A—C8—H8B108.2C41—C40—C39118.4 (8)
C14—C9—O4115.9 (8)C41—C40—H40120.8
C14—C9—C10121.2 (11)C39—C40—H40120.8
O4—C9—C10123.0 (10)C40—C41—C42121.3 (8)
C11—C10—C9118.7 (12)C40—C41—H41119.3
C11—C10—H10120.7C42—C41—H41119.3
C9—C10—H10120.7C43—C42—C41120.0 (8)
C12—C11—C10120.5 (11)C43—C42—H42120.0
C12—C11—H11119.7C41—C42—H42120.0
C10—C11—H11119.7C44—C43—C42119.4 (8)
C11—C12—C13119.4 (12)C44—C43—C45119.2 (8)
C11—C12—H12120.3C42—C43—C45121.4 (8)
C13—C12—H12120.3C43—C44—C39122.0 (7)
C14—C13—C12122.4 (11)C43—C44—H44119.0
C14—C13—H13118.8C39—C44—H44119.0
C12—C13—H13118.8O6—C45—O5125.9 (8)
C13—C14—C9117.8 (8)O6—C45—C43121.5 (9)
C13—C14—C15123.1 (8)O5—C45—C43112.7 (9)
C9—C14—C15119.1 (8)O9—C46—O10124.3 (8)
N4—C15—C14113.5 (6)O9—C46—C47120.4 (7)
N4—C15—H15A108.9O10—C46—C47115.3 (7)
C14—C15—H15A108.9C52—C47—C48117.6 (7)
N4—C15—H15B108.9C52—C47—C46120.3 (7)
C14—C15—H15B108.9C48—C47—C46122.1 (7)
H15A—C15—H15B107.7C49—C48—C47121.5 (7)
N4—C16—C17117.0 (7)C49—C48—H48119.2
N4—C16—H16A108.1C47—C48—H48119.2
C17—C16—H16A108.1C50—C49—C48119.6 (7)
N4—C16—H16B108.1C50—C49—C53121.0 (8)
C17—C16—H16B108.1C48—C49—C53119.3 (8)
H16A—C16—H16B107.3C49—C50—C51121.2 (7)
N3—C17—C16112.8 (7)C49—C50—H50119.4
N3—C17—H17A109.0C51—C50—H50119.4
C16—C17—H17A109.0C50—C51—C52118.7 (8)
N3—C17—H17B109.0C50—C51—H51120.6
C16—C17—H17B109.0C52—C51—H51120.6
H17A—C17—H17B107.8C47—C52—C51121.3 (7)
N3—C18—C19113.5 (6)C47—C52—H52119.4
N3—C18—H18A108.9C51—C52—H52119.4
C19—C18—H18A108.9O12—C53—O11123.3 (8)
N3—C18—H18B108.9O12—C53—C49118.9 (9)
C19—C18—H18B108.9O11—C53—C49117.8 (8)
H18A—C18—H18B107.7O12—C53—Cd165.3 (4)
C20—C19—C24116.8 (7)O11—C53—Cd158.0 (4)
C20—C19—C18122.7 (7)C49—C53—Cd1174.5 (6)
C24—C19—C18120.5 (7)C27—O1—C26117.8 (6)
C19—C20—C21124.3 (8)C24—O2—C25118.1 (6)
C19—C20—H20117.8C7—O3—C6118.3 (7)
C21—C20—H20117.8C8—O4—C9120.1 (8)
C22—C21—C20117.1 (9)C53—O11—Cd194.5 (5)
C22—C21—H21121.4C53—O12—Cd187.4 (5)
C20—C21—H21121.4C34—N1—C33113.8 (6)
C21—C22—C23120.9 (8)C34—N1—Cd1104.0 (4)
C21—C22—H22119.6C33—N1—Cd1117.3 (4)
C23—C22—H22119.6C34—N1—H1N105 (5)
C24—C23—C22119.3 (8)C33—N1—H1N112 (5)
C24—C23—H23120.3Cd1—N1—H1N104 (5)
C22—C23—H23120.3C36—N2—C35113.3 (6)
C23—C24—O2124.0 (7)C36—N2—Cd1118.0 (4)
C23—C24—C19121.6 (8)C35—N2—Cd1106.4 (4)
O2—C24—C19114.4 (7)C36—N2—H2N110 (5)
O2—C25—C26108.2 (6)C35—N2—H2N105 (5)
O2—C25—H25A110.1Cd1—N2—H2N103 (5)
C26—C25—H25A110.1C17—N3—C18108.4 (6)
O2—C25—H25B110.1C17—N3—Cd1107.8 (5)
C26—C25—H25B110.1C18—N3—Cd1112.8 (4)
H25A—C25—H25B108.4C17—N3—H3N112 (5)
O1—C26—C25109.5 (7)C18—N3—H3N110 (5)
O1—C26—H26A109.8Cd1—N3—H3N106 (5)
C25—C26—H26A109.8C16—N4—C15116.7 (7)
O1—C26—H26B109.8C16—N4—Cd1106.7 (4)
C25—C26—H26B109.8C15—N4—Cd1114.6 (4)
H26A—C26—H26B108.2C16—N4—H4N116 (5)
O1—C27—C32116.3 (7)C15—N4—H4N99 (5)
O1—C27—C28123.2 (7)Cd1—N4—H4N102 (5)
C32—C27—C28120.4 (8)C45—O5—H5O105 (8)
C29—C28—C27118.5 (8)C38—O8—H8O107 (7)
C6—C1—C2—C30.4 (13)N1—Cd1—C53—O12134.0 (4)
C36—C1—C2—C3177.5 (8)N2—Cd1—C53—O1135.7 (5)
C1—C2—C3—C41.8 (16)N3—Cd1—C53—O11140.9 (5)
C2—C3—C4—C54.2 (18)N4—Cd1—C53—O11136.5 (5)
C3—C4—C5—C64.2 (17)N1—Cd1—C53—O1148.8 (5)
C2—C1—C6—O3178.8 (7)O12—Cd1—C53—O11177.2 (8)
C36—C1—C6—O30.9 (11)C32—C27—O1—C26140.3 (7)
C2—C1—C6—C50.3 (12)C28—C27—O1—C2642.5 (10)
C36—C1—C6—C5177.6 (7)C25—C26—O1—C27175.0 (6)
C4—C5—C6—C11.9 (14)C23—C24—O2—C2512.8 (11)
C4—C5—C6—O3176.5 (9)C19—C24—O2—C25168.9 (6)
O3—C7—C8—O449.9 (13)C26—C25—O2—C24179.4 (6)
C14—C9—C10—C111.2 (15)C8—C7—O3—C6175.5 (9)
O4—C9—C10—C11179.2 (9)C1—C6—O3—C7137.9 (9)
C9—C10—C11—C120.4 (17)C5—C6—O3—C743.6 (13)
C10—C11—C12—C131.1 (18)C7—C8—O4—C9171.2 (8)
C11—C12—C13—C140.1 (15)C14—C9—O4—C8163.9 (9)
C12—C13—C14—C91.5 (13)C10—C9—O4—C815.7 (14)
C12—C13—C14—C15176.5 (8)O12—C53—O11—Cd13.1 (8)
O4—C9—C14—C13178.3 (7)C49—C53—O11—Cd1176.0 (5)
C10—C9—C14—C132.2 (13)N2—Cd1—O11—C53148.4 (5)
O4—C9—C14—C153.6 (11)N3—Cd1—O11—C5349.4 (6)
C10—C9—C14—C15175.9 (8)N4—Cd1—O11—C5355.5 (6)
C13—C14—C15—N4108.1 (9)N1—Cd1—O11—C53134.2 (5)
C9—C14—C15—N469.9 (9)O12—Cd1—O11—C531.6 (4)
N4—C16—C17—N352.6 (13)O11—C53—O12—Cd12.9 (8)
N3—C18—C19—C20101.1 (8)C49—C53—O12—Cd1176.2 (6)
N3—C18—C19—C2481.9 (9)O11—Cd1—O12—C531.6 (4)
C24—C19—C20—C210.5 (12)N2—Cd1—O12—C5353.2 (5)
C18—C19—C20—C21176.6 (8)N3—Cd1—O12—C53140.5 (5)
C19—C20—C21—C220.9 (13)N4—Cd1—O12—C53142.4 (5)
C20—C21—C22—C230.9 (14)N1—Cd1—O12—C5356.7 (5)
C21—C22—C23—C240.5 (13)C35—C34—N1—C3385.7 (7)
C22—C23—C24—O2176.2 (7)C35—C34—N1—Cd143.0 (6)
C22—C23—C24—C192.1 (12)C32—C33—N1—C3453.0 (8)
C20—C19—C24—C232.0 (11)C32—C33—N1—Cd1174.6 (5)
C18—C19—C24—C23175.1 (7)O11—Cd1—N1—C34108.0 (5)
C20—C19—C24—O2176.4 (6)N2—Cd1—N1—C3414.1 (4)
C18—C19—C24—O26.5 (10)N3—Cd1—N1—C34124.0 (4)
O2—C25—C26—O156.7 (8)N4—Cd1—N1—C3459.7 (6)
O1—C27—C28—C29176.8 (7)O12—Cd1—N1—C34152.0 (4)
C32—C27—C28—C290.3 (11)C53—Cd1—N1—C34128.3 (5)
C27—C28—C29—C302.4 (13)O11—Cd1—N1—C3318.6 (5)
C28—C29—C30—C312.4 (15)N2—Cd1—N1—C33112.5 (5)
C29—C30—C31—C320.3 (14)N3—Cd1—N1—C33109.4 (5)
C30—C31—C32—C272.9 (12)N4—Cd1—N1—C33173.7 (4)
C30—C31—C32—C33172.6 (8)O12—Cd1—N1—C3325.4 (6)
O1—C27—C32—C31174.4 (7)C53—Cd1—N1—C331.7 (6)
C28—C27—C32—C312.9 (11)C1—C36—N2—C3567.6 (8)
O1—C27—C32—C3310.0 (10)C1—C36—N2—Cd1167.2 (5)
C28—C27—C32—C33172.7 (6)C34—C35—N2—C36177.0 (6)
C31—C32—C33—N1108.6 (8)C34—C35—N2—Cd145.8 (6)
C27—C32—C33—N166.9 (9)O11—Cd1—N2—C3656.5 (5)
N1—C34—C35—N264.3 (8)N3—Cd1—N2—C36143.7 (4)
C6—C1—C36—N283.3 (8)N4—Cd1—N2—C3672.0 (5)
C2—C1—C36—N294.5 (8)N1—Cd1—N2—C36144.6 (5)
O7—C38—C39—C44164.4 (8)O12—Cd1—N2—C3616.7 (6)
O8—C38—C39—C4415.6 (11)C53—Cd1—N2—C3640.9 (5)
O7—C38—C39—C4016.9 (13)O11—Cd1—N2—C3572.1 (4)
O8—C38—C39—C40163.2 (7)N3—Cd1—N2—C3587.7 (5)
C44—C39—C40—C410.2 (11)N4—Cd1—N2—C35159.4 (4)
C38—C39—C40—C41179.1 (8)N1—Cd1—N2—C3516.0 (4)
C39—C40—C41—C420.9 (13)O12—Cd1—N2—C35111.9 (4)
C40—C41—C42—C431.0 (13)C53—Cd1—N2—C3587.7 (4)
C41—C42—C43—C440.4 (12)C16—C17—N3—C18159.4 (8)
C41—C42—C43—C45179.3 (8)C16—C17—N3—Cd137.0 (10)
C42—C43—C44—C390.4 (12)C19—C18—N3—C1770.6 (8)
C45—C43—C44—C39180.0 (7)C19—C18—N3—Cd1170.1 (5)
C40—C39—C44—C430.4 (11)O11—Cd1—N3—C17114.7 (6)
C38—C39—C44—C43178.4 (7)N2—Cd1—N3—C1791.1 (6)
C44—C43—C45—O65.1 (13)N4—Cd1—N3—C1714.4 (6)
C42—C43—C45—O6174.6 (9)N1—Cd1—N3—C17159.3 (6)
C44—C43—C45—O5174.3 (8)O12—Cd1—N3—C1775.3 (6)
C42—C43—C45—O56.0 (11)C53—Cd1—N3—C1793.1 (6)
O9—C46—C47—C5233.8 (10)O11—Cd1—N3—C184.9 (6)
O10—C46—C47—C52145.5 (7)N2—Cd1—N3—C18149.3 (4)
O9—C46—C47—C48147.6 (7)N4—Cd1—N3—C18134.0 (5)
O10—C46—C47—C4833.0 (10)N1—Cd1—N3—C1881.1 (5)
C52—C47—C48—C491.0 (10)O12—Cd1—N3—C1844.3 (4)
C46—C47—C48—C49179.6 (6)C53—Cd1—N3—C1826.5 (5)
C47—C48—C49—C501.1 (10)C17—C16—N4—C1594.1 (9)
C47—C48—C49—C53178.7 (6)C17—C16—N4—Cd135.4 (10)
C48—C49—C50—C510.1 (11)C14—C15—N4—C1651.4 (9)
C53—C49—C50—C51179.7 (7)C14—C15—N4—Cd1177.1 (5)
C49—C50—C51—C520.9 (11)O11—Cd1—N4—C16139.1 (6)
C48—C47—C52—C510.0 (10)N2—Cd1—N4—C16126.3 (6)
C46—C47—C52—C51178.6 (7)N3—Cd1—N4—C1610.5 (6)
C50—C51—C52—C471.0 (11)N1—Cd1—N4—C1656.7 (7)
C50—C49—C53—O121.0 (10)O12—Cd1—N4—C1697.8 (6)
C48—C49—C53—O12179.2 (6)C53—Cd1—N4—C16115.1 (6)
C50—C49—C53—O11179.9 (7)O11—Cd1—N4—C158.3 (6)
C48—C49—C53—O110.1 (10)N2—Cd1—N4—C15102.9 (5)
O11—Cd1—C53—O12177.2 (8)N3—Cd1—N4—C15120.2 (5)
N2—Cd1—C53—O12141.4 (4)N1—Cd1—N4—C15172.5 (4)
N3—Cd1—C53—O1241.9 (5)O12—Cd1—N4—C1533.0 (5)
N4—Cd1—C53—O1240.6 (5)C53—Cd1—N4—C1515.7 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3N···O80.82 (5)2.42 (4)3.148 (8)147 (6)
N4—H4N···O40.85 (6)2.46 (6)3.043 (8)127 (6)
N2—H2N···O9i0.83 (2)2.10 (3)2.901 (7)163 (6)
O8—H8O···O9i0.87 (2)1.76 (3)2.605 (7)166 (9)
O5—H5O···O10ii0.85 (8)1.71 (8)2.548 (9)170 (12)
Symmetry codes: (i) x+3/2, y1/2, z+3/2; (ii) x+1/2, y+3/2, z1/2.

Experimental details

Crystal data
Chemical formula[Cd(C8H4O4)(C36H44N4O4)]·C8H6O4
Mr1039.39
Crystal system, space groupMonoclinic, P21/n
Temperature (K)293
a, b, c (Å)12.912 (3), 23.330 (5), 16.086 (3)
β (°) 103.37 (3)
V3)4714.4 (18)
Z4
Radiation typeMo Kα
µ (mm1)0.53
Crystal size (mm)0.34 × 0.29 × 0.21
Data collection
DiffractometerRigaku R-AXIS RAPID
diffractometer
Absorption correctionMulti-scan
(ABSCOR; Higashi, 1995)
Tmin, Tmax0.842, 0.913
No. of measured, independent and
observed [I > 2σ(I)] reflections
43452, 10582, 4951
Rint0.158
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.085, 0.185, 1.02
No. of reflections10582
No. of parameters640
No. of restraints9
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.68, 0.71

Computer programs: PROCESS-AUTO (Rigaku, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999).

Selected geometric parameters (Å, º) top
Cd1—N12.433 (6)Cd1—N42.374 (6)
Cd1—N22.321 (6)Cd1—O112.302 (6)
Cd1—N32.329 (6)Cd1—O122.462 (6)
O11—Cd1—N293.5 (2)N3—Cd1—N186.6 (2)
O11—Cd1—N3127.9 (2)N4—Cd1—N1141.5 (2)
N2—Cd1—N3135.4 (2)O11—Cd1—O1254.7 (2)
O11—Cd1—N4128.5 (2)N2—Cd1—O12135.87 (19)
N2—Cd1—N490.1 (2)N3—Cd1—O1287.1 (2)
N3—Cd1—N477.1 (2)N4—Cd1—O1289.0 (2)
O11—Cd1—N188.9 (2)N1—Cd1—O12125.1 (2)
N2—Cd1—N177.4 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3N···O80.82 (5)2.42 (4)3.148 (8)147 (6)
N4—H4N···O40.85 (6)2.46 (6)3.043 (8)127 (6)
N2—H2N···O9i0.83 (2)2.10 (3)2.901 (7)163 (6)
O8—H8O···O9i0.87 (2)1.76 (3)2.605 (7)166 (9)
O5—H5O···O10ii0.85 (8)1.71 (8)2.548 (9)170 (12)
Symmetry codes: (i) x+3/2, y1/2, z+3/2; (ii) x+1/2, y+3/2, z1/2.
 

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