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Acta Crystallogr Sect E Struct Rep Online. 2010 September 1; 66(Pt 9): m1135–m1136.
Published online 2010 August 21. doi:  10.1107/S1600536810032885
PMCID: PMC3007960

Bis(4-meth­oxy­benzoato)-κ2 O,O′;κO-bis­(nicotinamide-κN 1)zinc(II)

Abstract

The asymmetric unit of the title complex, [Zn(C8H7O3)2(C6H6N2O)2], contains three crystallographically independent mol­ecules with similar configurations. The ZnII cation is coordinated by two N atoms of two nicotinamide ligands and three O atoms from two 4-meth­oxy­benzoate anions in a distorted trigonal-bipyramidal geometry. In each independent mol­ecule, one Zn—O bond distance [2.5181 (12), 2.5931 (12) and 2.4085 (12) Å for the three mol­ecules] is significantly longer than the other two. In the crystal structure, extensive N—H(...)O and C—H(...)O hydrogen bonding links the mol­ecules into a three-dimensional network. π–π contacts between the pyridine rings and between the pyridine and benzene rings [centroid–centroid distances = 3.7655 (9) and 3.8453 (10) Å, respectively] further stabilize the crystal structure.

Related literature

Nicotinamide is a form of niacin; for background to niacin, see: Krishnamachari (1974 [triangle]). For N,N-diethyl­nicotinamide, see: Bigoli et al. (1972 [triangle]). For related structures, see: Greenaway et al. (1984 [triangle]); Hökelek et al. (2009a [triangle],b [triangle], 2010a [triangle],b [triangle],c [triangle],d [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-m1135-scheme1.jpg

Experimental

Crystal data

  • [Zn(C8H7O3)2(C6H6N2O)2]
  • M r = 611.92
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-m1135-efi1.jpg
  • a = 10.6828 (2) Å
  • b = 16.6230 (3) Å
  • c = 23.8011 (4) Å
  • α = 77.050 (2)°
  • β = 85.654 (3)°
  • γ = 78.526 (2)°
  • V = 4034.63 (13) Å3
  • Z = 6
  • Mo Kα radiation
  • μ = 0.97 mm−1
  • T = 100 K
  • 0.26 × 0.24 × 0.20 mm

Data collection

  • Bruker Kappa APEXII CCD area-detector diffractometer
  • Absorption correction: multi-scan (SADABS; Bruker, 2005 [triangle]) T min = 0.776, T max = 0.823
  • 72134 measured reflections
  • 20155 independent reflections
  • 14979 reflections with I > 2σ(I)
  • R int = 0.040

Refinement

  • R[F 2 > 2σ(F 2)] = 0.037
  • wR(F 2) = 0.092
  • S = 1.03
  • 20155 reflections
  • 1162 parameters
  • H atoms treated by a mixture of independent and constrained refinement
  • Δρmax = 0.42 e Å−3
  • Δρmin = −0.46 e Å−3

Data collection: APEX2 (Bruker, 2007 [triangle]); cell refinement: SAINT (Bruker, 2007 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: Mercury (Macrae et al., 2006 [triangle]); software used to prepare material for publication: WinGX (Farrugia, 1999 [triangle]) and PLATON (Spek, 2009 [triangle]).

Table 1
Selected bond lengths (Å)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810032885/xu5015sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810032885/xu5015Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

The authors are indebted to Anadolu University and the Medicinal Plants and Medicine Research Centre of Anadolu University, Eskişehir, Turkey, for the use of X-ray diffractometer. This work was supported financially by Kafkas University Research Fund (grant No. 2009-FEF-03).

supplementary crystallographic information

Comment

As a part of our ongoing investigation on transition metal complexes of nicotinamide (NA), one form of niacin (Krishnamachari, 1974), and/or the nicotinic acid derivative N,N-diethylnicotinamide (DENA), an important respiratory stimulant (Bigoli et al., 1972), the title compound was synthesized and its crystal structure is reported herein.

The title compound, (I), is a monomeric complex, and its asymmetric unit contains three crystallographically independent molecules. The ZnII centers are coordinated by three O atoms from two 4-methoxybenzoate ligands, which act in different modes-monodentate and bidentate, respectively, and N atoms of the nicotinamide ligands (Fig. 1). So that, all three independent molecules are five-coordinated in distorted trigonal-bipyramidal geometry. The structures of similar complexes of CuII, CoII, NiII and ZnII ions, [Cu(C8H7O2)2(C6H6N2O)2].2(H2O), (II) (Hökelek et al., 2010a), [Co(C8H7O3)2(C6H6N2O)(H2O)2], (III) (Hökelek et al., 2010b), [Co(C8H7O3)2(C6H6N2O)2(H2O)2].2H2O, (IV) (Hökelek et al., 2010c), [Ni(C8H7O3)2(C6H6N2O)2(H2O)2].2H2O, (V) (Hökelek et al., 2010d), [Zn(C8H8NO2)2(C6H6N2O)2].H2O, (VI) (Hökelek et al., 2009a) and [Zn(C9H10NO2)2(C6H6N2O)2(H2O)2], (VII) (Hökelek et al., 2009b) have also been determined.

In the title compound (Fig. 1), the average Zn—O bond length is 2.1387 (12) Å (Table 1) and the Zn atoms are displaced out of the least-squares planes of the carboxylate groups: Zn1 by -0.0684 (2) Å and -0.1173 (2) Å from (O1/C1/O2) and (O4/C9/O5), Zn2 by -0.0104 (2) Å and 0.1363 (2) Å from (O9/C29/O10) and (O12/C37/O13) and Zn3 by 0.0517 (2) and -0.0728 (2) Å from (O17/C57/O18) and (O20/C65/O21), respectively. The dihedral angles between the planar carboxylate groups and the adjacent benzene rings A (C2—C7), B (C10—C15), E (C30—C35), F (C38—C43), I (C58—C63) and J (C66—C71) are 4.72 (8), 5.90 (15), 1.88 (13), 1.44 (9), 3.66 (9) and 9.14 (12) °, respectively, while those between rings A, B, C (N1/C17—C21), D (N3/C23—C27), E, F, G (N5/C45—C49), H (N7/C51—C55), I, J, K (N9/C73—C77) and L (N11/C79—C83) are A/B = 83.56 (6), A/C = 20.47 (6), A/D = 79.71 (5), B/C = 82.66 (5), B/D = 14.74 (5), C/D = 74.07 (5), E/F = 80.00 (6), E/G = 69.70 (5), E/H = 21.71 (5), F/G = 10.67 (5), F/H = 77.31 (6), G/H = 66.72 (5), I/J = 79.56 (6), I/K = 24.86 (5), I/L = 83.23 (5), J/K = 71.13 (6), J/L = 5.72 (6) and K/L = 72.72 (6) °.

In (I), the O1—Zn1—O2, O9—Zn2—O10 and O17—Zn3—O18 angles are 57.53 (5)°, 56.19 (5) and 59.04 (4)°, respectively. The corresponding O—M—O (where M is a metal) angles are 60.32 (4)° in (III), 59.02 (8)° in (VI), 60.03 (6)° in (VII) and 55.2 (1)° in [Cu(Asp)2(py)2] (where Asp is acetylsalicylate and py is pyridine) [(VIII); Greenaway et al., 1984].

In the crystal structure, intramolecular C—H···O and intermolecular N—H···O and C—H···O hydrogen bonds (Table 2) link the molecules into a three-dimensional network. The π–π contacts between the pyridine rings and between the pyridine and benzene rings, Cg4—Cg12i and Cg4—Cg2ii [symmetry codes: (i) x - 1, y + 1, z, (ii) 1 - x, 1 - y, 1 - z, where Cg2, Cg4 and Cg12 are the centroids of the rings B (C10—C15), D (N3/C23—C27) and L (N11/C79—C83), respectively] may also stabilize the structure, with centroid-centroid distances of 3.7655 (9) and 3.8453 (10) Å, respectively.

Experimental

The title compound was prepared by the reaction of ZnSO4.H2O (1.80 g, 10 mmol) in H2O (50 ml) and NA (2.44 g, 20 mmol) in H2O (50 ml) with sodium 4-methoxybenzoate (3.48 g, 20 mmol) in H2O (100 ml). The mixture was filtered and set aside to crystallize at ambient temperature for one week, giving colorless single crystals.

Refinement

H atoms of NH2 groups were located in difference Fourier maps and refined isotropically. The remaining H atoms were positioned geometrically with C—H = 0.93 and 0.96 Å for aromatic and methyl H atoms, respectively, and constrained to ride on their parent atoms, with Uiso(H) = xUeq(C), where x = 1.5 for methyl H and x = 1.2 for aromatic H atoms.

Figures

Fig. 1.
The molecular structure of the title molecule with the atom-numbering scheme. Displacement ellipsoids are drawn at the 40% probability level.

Crystal data

[Zn(C8H7O3)2(C6H6N2O)2]Z = 6
Mr = 611.92F(000) = 1896
Triclinic, P1Dx = 1.511 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.6828 (2) ÅCell parameters from 9864 reflections
b = 16.6230 (3) Åθ = 2.5–28.1°
c = 23.8011 (4) ŵ = 0.97 mm1
α = 77.050 (2)°T = 100 K
β = 85.654 (3)°Block, colorless
γ = 78.526 (2)°0.26 × 0.24 × 0.20 mm
V = 4034.63 (13) Å3

Data collection

Bruker Kappa APEXII CCD area-detector diffractometer20155 independent reflections
Radiation source: fine-focus sealed tube14979 reflections with I > 2σ(I)
graphiteRint = 0.040
[var phi] and ω scansθmax = 28.5°, θmin = 0.9°
Absorption correction: multi-scan (SADABS; Bruker, 2005)h = −14→13
Tmin = 0.776, Tmax = 0.823k = −20→22
72134 measured reflectionsl = −31→29

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 1.03w = 1/[σ2(Fo2) + (0.0414P)2 + 0.1789P] where P = (Fo2 + 2Fc2)/3
20155 reflections(Δ/σ)max = 0.006
1162 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = −0.46 e Å3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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)

xyzUiso*/Ueq
Zn10.313492 (18)0.366125 (12)0.622308 (9)0.01588 (6)
Zn20.352863 (19)0.301859 (12)1.053489 (9)0.01722 (6)
Zn30.976026 (18)1.016176 (12)0.288848 (9)0.01588 (6)
O10.39085 (11)0.33289 (7)0.72375 (5)0.0209 (3)
O20.22139 (11)0.30695 (8)0.68818 (5)0.0208 (3)
O30.15524 (12)0.13733 (8)0.95436 (5)0.0250 (3)
O40.17745 (11)0.52611 (8)0.62504 (5)0.0216 (3)
O50.37345 (11)0.47164 (7)0.59757 (5)0.0208 (3)
O60.43183 (11)0.84998 (7)0.52950 (5)0.0204 (3)
O70.25931 (12)0.53514 (9)0.40279 (6)0.0322 (4)
O80.47812 (11)0.03835 (7)0.61971 (6)0.0224 (3)
O90.45314 (11)0.36051 (8)0.99141 (5)0.0223 (3)
O100.27624 (11)0.35992 (8)0.94883 (5)0.0222 (3)
O110.59603 (11)0.54610 (8)0.73967 (5)0.0232 (3)
O120.47687 (12)0.14356 (8)1.04057 (5)0.0236 (3)
O130.28361 (11)0.19987 (7)1.07052 (5)0.0214 (3)
O140.20753 (11)−0.17617 (7)1.12763 (6)0.0227 (3)
O150.20039 (12)0.63532 (8)1.02430 (6)0.0291 (3)
O160.40959 (12)0.11180 (8)1.26802 (6)0.0282 (3)
O171.04363 (11)0.97596 (8)0.38711 (5)0.0210 (3)
O180.87293 (11)0.95390 (8)0.35102 (5)0.0212 (3)
O190.78586 (12)0.80368 (8)0.61939 (5)0.0224 (3)
O200.85139 (11)1.17047 (7)0.30187 (5)0.0217 (3)
O211.04437 (11)1.11930 (7)0.26900 (5)0.0208 (3)
O221.09807 (11)1.49966 (7)0.21544 (6)0.0240 (3)
O230.92177 (12)1.20096 (8)0.07362 (6)0.0262 (3)
O241.12752 (11)0.68778 (7)0.28666 (6)0.0232 (3)
N10.19882 (13)0.37139 (9)0.55429 (6)0.0171 (3)
N20.06975 (16)0.53483 (11)0.36749 (7)0.0219 (4)
H2A0.0786 (17)0.5760 (12)0.3421 (8)0.019 (5)*
H2B−0.0003 (18)0.5187 (11)0.3709 (8)0.018 (5)*
N30.48010 (13)0.28705 (9)0.60648 (6)0.0158 (3)
N40.69315 (16)0.00035 (10)0.61994 (7)0.0200 (4)
H4A0.7647 (18)0.0139 (11)0.6166 (8)0.016 (5)*
H4B0.6860 (18)−0.0506 (13)0.6320 (8)0.025 (6)*
N50.19293 (13)0.38451 (9)1.07177 (6)0.0170 (3)
N6−0.01415 (17)0.67577 (11)1.03019 (8)0.0244 (4)
H6A−0.0070 (19)0.7202 (13)1.0129 (9)0.030 (6)*
H6B−0.086 (2)0.6600 (12)1.0391 (9)0.030 (6)*
N70.47047 (13)0.28584 (9)1.12176 (6)0.0176 (3)
N80.60015 (16)0.10780 (11)1.30460 (7)0.0208 (4)
H8D0.5895 (18)0.0675 (12)1.3282 (9)0.026 (6)*
H8E0.6731 (19)0.1242 (12)1.3019 (8)0.026 (6)*
N90.85885 (13)1.02845 (9)0.22012 (6)0.0168 (3)
N100.72992 (16)1.20652 (11)0.03746 (7)0.0223 (4)
H10A0.6560 (19)1.1910 (12)0.0412 (8)0.027 (6)*
H10B0.7391 (19)1.2516 (13)0.0144 (9)0.029 (6)*
N111.13843 (13)0.93611 (9)0.26882 (6)0.0153 (3)
N121.34124 (16)0.64813 (10)0.27654 (7)0.0224 (4)
H12A1.333 (2)0.5981 (14)0.2854 (9)0.044 (7)*
H12B1.418 (2)0.6591 (12)0.2761 (9)0.029 (6)*
C10.29193 (16)0.30146 (10)0.73072 (8)0.0170 (4)
C20.25311 (16)0.25679 (10)0.78890 (8)0.0171 (4)
C30.13826 (16)0.22777 (10)0.79820 (8)0.0175 (4)
H30.08540.23530.76740.021*
C40.10110 (17)0.18752 (11)0.85301 (8)0.0192 (4)
H40.02380.16870.85880.023*
C50.18076 (17)0.17579 (11)0.89893 (8)0.0192 (4)
C60.29574 (17)0.20519 (11)0.89017 (8)0.0217 (4)
H60.34850.19780.92100.026*
C70.33092 (17)0.24513 (11)0.83587 (8)0.0199 (4)
H70.40760.26470.83030.024*
C80.04683 (19)0.09769 (13)0.96477 (8)0.0313 (5)
H8A0.04210.07031.00470.047*
H8B0.05450.05680.94130.047*
H8C−0.02930.13920.95530.047*
C90.28465 (16)0.53433 (11)0.60331 (7)0.0166 (4)
C100.31871 (16)0.61930 (10)0.58207 (7)0.0153 (4)
C110.43776 (16)0.62713 (11)0.55511 (7)0.0169 (4)
H110.49430.57950.54880.020*
C120.47221 (16)0.70479 (11)0.53776 (7)0.0168 (4)
H120.55140.70940.51950.020*
C130.38835 (16)0.77638 (11)0.54759 (7)0.0164 (4)
C140.26949 (16)0.76976 (11)0.57452 (8)0.0177 (4)
H140.21340.81740.58130.021*
C150.23561 (16)0.69100 (11)0.59123 (8)0.0184 (4)
H150.15590.68640.60880.022*
C160.34915 (17)0.92627 (11)0.53688 (8)0.0229 (4)
H16A0.39440.97210.52560.034*
H16B0.32140.92110.57660.034*
H16C0.27620.93670.51330.034*
C170.21054 (16)0.42806 (11)0.50529 (8)0.0178 (4)
H170.27120.46180.50310.021*
C180.13687 (16)0.43897 (11)0.45768 (8)0.0174 (4)
C190.04810 (17)0.38722 (11)0.46058 (8)0.0191 (4)
H19−0.00240.39230.42940.023*
C200.03620 (17)0.32754 (11)0.51122 (8)0.0202 (4)
H20−0.02160.29160.51410.024*
C210.11107 (16)0.32237 (11)0.55697 (8)0.0189 (4)
H210.10070.28360.59100.023*
C220.16008 (17)0.50751 (11)0.40618 (8)0.0206 (4)
C230.48424 (16)0.20469 (10)0.61163 (7)0.0159 (4)
H230.40840.18430.62000.019*
C240.59610 (16)0.14823 (11)0.60509 (7)0.0155 (4)
C250.70925 (16)0.17920 (11)0.59214 (7)0.0169 (4)
H250.78610.14330.58730.020*
C260.70518 (16)0.26460 (11)0.58660 (7)0.0184 (4)
H260.77950.28660.57780.022*
C270.59038 (16)0.31657 (11)0.59423 (7)0.0169 (4)
H270.58870.37360.59090.020*
C280.58516 (17)0.05697 (11)0.61515 (7)0.0169 (4)
C290.38364 (17)0.37940 (10)0.94675 (8)0.0177 (4)
C300.43568 (16)0.42607 (10)0.89192 (7)0.0160 (4)
C310.36663 (17)0.44726 (11)0.84179 (8)0.0188 (4)
H310.28600.43370.84300.023*
C320.41565 (16)0.48819 (11)0.79010 (8)0.0188 (4)
H320.36820.50240.75700.023*
C330.53688 (17)0.50788 (10)0.78834 (7)0.0163 (4)
C340.60823 (16)0.48612 (10)0.83812 (7)0.0175 (4)
H340.68950.49880.83680.021*
C350.55725 (16)0.44565 (10)0.88937 (7)0.0165 (4)
H350.60470.43130.92250.020*
C360.52520 (18)0.57312 (12)0.68812 (8)0.0254 (4)
H36A0.57770.59790.65710.038*
H36B0.45080.61390.69390.038*
H36C0.49950.52570.67860.038*
C370.36803 (17)0.13662 (11)1.06136 (8)0.0189 (4)
C380.32856 (16)0.05274 (11)1.07873 (7)0.0167 (4)
C390.41094 (17)−0.01964 (11)1.07027 (8)0.0203 (4)
H390.4922−0.01591.05410.024*
C400.37452 (17)−0.09777 (11)1.08548 (8)0.0210 (4)
H400.4304−0.14571.07920.025*
C410.25362 (17)−0.10318 (11)1.11019 (7)0.0181 (4)
C420.16967 (17)−0.03088 (11)1.11905 (8)0.0194 (4)
H420.0888−0.03471.13570.023*
C430.20675 (16)0.04611 (11)1.10317 (7)0.0188 (4)
H430.15020.09421.10880.023*
C440.29057 (18)−0.25313 (11)1.12221 (8)0.0251 (4)
H44A0.2447−0.29871.13350.038*
H44B0.3620−0.26301.14660.038*
H44C0.3207−0.24941.08280.038*
C450.19034 (17)0.46750 (11)1.05576 (7)0.0171 (4)
H450.26570.48571.04150.021*
C460.08131 (17)0.52752 (11)1.05929 (7)0.0178 (4)
C47−0.03127 (17)0.49980 (11)1.08085 (7)0.0204 (4)
H47−0.10660.53801.08380.025*
C48−0.02866 (18)0.41400 (12)1.09786 (8)0.0234 (4)
H48−0.10240.39411.11280.028*
C490.08380 (17)0.35845 (11)1.09249 (7)0.0202 (4)
H490.08420.30111.10360.024*
C500.09297 (17)0.61805 (11)1.03675 (8)0.0198 (4)
C510.45678 (16)0.22669 (11)1.16912 (8)0.0177 (4)
H510.39200.19621.17050.021*
C520.53452 (16)0.20865 (10)1.21624 (7)0.0167 (4)
C530.62936 (16)0.25576 (11)1.21433 (8)0.0188 (4)
H530.68280.24581.24520.023*
C540.64308 (17)0.31808 (11)1.16553 (8)0.0213 (4)
H540.70510.35081.16360.026*
C550.56339 (17)0.33059 (11)1.12013 (8)0.0191 (4)
H550.57420.37141.08720.023*
C560.50987 (17)0.13816 (11)1.26563 (8)0.0179 (4)
C570.94215 (16)0.94761 (10)0.39389 (8)0.0166 (4)
C580.89959 (16)0.90683 (10)0.45261 (7)0.0152 (4)
C590.78302 (16)0.88017 (10)0.46149 (7)0.0157 (4)
H590.73220.88610.43020.019*
C600.74133 (16)0.84458 (10)0.51674 (7)0.0166 (4)
H600.66330.82680.52240.020*
C610.81757 (16)0.83602 (10)0.56327 (7)0.0172 (4)
C620.93411 (16)0.86335 (11)0.55479 (8)0.0195 (4)
H620.98460.85800.58610.023*
C630.97440 (16)0.89826 (11)0.49998 (8)0.0178 (4)
H631.05230.91630.49450.021*
C640.67921 (18)0.76180 (12)0.62958 (8)0.0271 (5)
H64A0.67270.73620.66980.041*
H64B0.69080.71930.60720.041*
H64C0.60240.80180.61860.041*
C650.95912 (17)1.18050 (11)0.27986 (7)0.0177 (4)
C660.99348 (16)1.26563 (11)0.26387 (7)0.0169 (4)
C670.90216 (17)1.33733 (11)0.26628 (7)0.0181 (4)
H670.81891.33190.27850.022*
C680.93296 (16)1.41685 (11)0.25075 (8)0.0189 (4)
H680.87091.46430.25230.023*
C691.05760 (17)1.42473 (11)0.23278 (8)0.0180 (4)
C701.15106 (17)1.35321 (11)0.23154 (8)0.0198 (4)
H701.23491.35860.22060.024*
C711.11896 (16)1.27463 (11)0.24661 (8)0.0188 (4)
H711.18131.22720.24530.023*
C721.00517 (17)1.57534 (11)0.21247 (9)0.0245 (4)
H72A1.04691.62290.20150.037*
H72B0.96281.57530.24950.037*
H72C0.94351.57860.18440.037*
C730.87123 (16)1.08805 (11)0.17289 (7)0.0169 (4)
H730.93271.12080.17230.020*
C740.79723 (16)1.10346 (11)0.12490 (8)0.0172 (4)
C750.70755 (17)1.05289 (11)0.12522 (8)0.0205 (4)
H750.65671.06100.09360.025*
C760.69568 (17)0.98979 (11)0.17394 (8)0.0219 (4)
H760.63770.95450.17500.026*
C770.77072 (17)0.98031 (11)0.22049 (8)0.0198 (4)
H770.76020.93930.25330.024*
C780.82090 (17)1.17471 (11)0.07594 (8)0.0193 (4)
C791.13973 (16)0.85400 (10)0.27480 (7)0.0156 (4)
H791.06320.83480.28440.019*
C801.24907 (16)0.79606 (11)0.26748 (7)0.0156 (4)
C811.36362 (16)0.82537 (11)0.25309 (7)0.0173 (4)
H811.43920.78840.24800.021*
C821.36265 (17)0.91065 (11)0.24646 (8)0.0193 (4)
H821.43770.93160.23660.023*
C831.24980 (16)0.96386 (11)0.25458 (7)0.0177 (4)
H831.25001.02090.25010.021*
C841.23519 (17)0.70559 (11)0.27787 (7)0.0172 (4)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Zn10.01463 (11)0.01483 (11)0.01738 (11)−0.00357 (8)−0.00069 (8)−0.00097 (8)
Zn20.01614 (11)0.01688 (11)0.01665 (11)−0.00394 (8)−0.00134 (8)0.00155 (8)
Zn30.01497 (11)0.01439 (11)0.01705 (11)−0.00305 (8)−0.00064 (8)−0.00048 (8)
O10.0182 (7)0.0227 (7)0.0227 (7)−0.0074 (5)0.0011 (5)−0.0044 (5)
O20.0184 (7)0.0254 (7)0.0176 (7)−0.0066 (5)−0.0026 (5)0.0002 (5)
O30.0288 (8)0.0297 (8)0.0163 (7)−0.0102 (6)−0.0039 (6)0.0010 (6)
O40.0180 (7)0.0222 (7)0.0244 (7)−0.0080 (5)0.0000 (6)−0.0009 (6)
O50.0181 (7)0.0144 (6)0.0288 (7)−0.0035 (5)−0.0015 (6)−0.0014 (5)
O60.0178 (7)0.0141 (6)0.0287 (7)−0.0043 (5)−0.0002 (6)−0.0025 (5)
O70.0256 (8)0.0415 (9)0.0287 (8)−0.0206 (7)−0.0077 (6)0.0091 (7)
O80.0179 (7)0.0176 (7)0.0303 (8)−0.0066 (5)−0.0077 (6)0.0027 (6)
O90.0195 (7)0.0278 (7)0.0166 (7)−0.0064 (5)−0.0022 (5)0.0038 (5)
O100.0198 (7)0.0244 (7)0.0229 (7)−0.0081 (6)0.0013 (6)−0.0032 (6)
O110.0238 (7)0.0303 (7)0.0142 (7)−0.0113 (6)−0.0039 (5)0.0044 (6)
O120.0196 (7)0.0251 (7)0.0251 (7)−0.0079 (6)0.0011 (6)−0.0010 (6)
O130.0209 (7)0.0168 (7)0.0261 (7)−0.0048 (5)−0.0014 (6)−0.0023 (5)
O140.0211 (7)0.0166 (7)0.0301 (8)−0.0047 (5)−0.0024 (6)−0.0028 (6)
O150.0203 (7)0.0210 (7)0.0440 (9)−0.0067 (6)−0.0133 (6)0.0041 (6)
O160.0225 (7)0.0347 (8)0.0258 (8)−0.0159 (6)−0.0057 (6)0.0079 (6)
O170.0176 (7)0.0227 (7)0.0233 (7)−0.0071 (5)0.0015 (5)−0.0040 (6)
O180.0193 (7)0.0253 (7)0.0174 (7)−0.0066 (5)−0.0031 (5)0.0019 (5)
O190.0248 (7)0.0285 (7)0.0143 (7)−0.0104 (6)−0.0018 (5)−0.0005 (5)
O200.0196 (7)0.0217 (7)0.0240 (7)−0.0092 (5)0.0005 (6)−0.0014 (6)
O210.0204 (7)0.0145 (6)0.0268 (7)−0.0038 (5)0.0002 (6)−0.0029 (5)
O220.0191 (7)0.0133 (6)0.0380 (8)−0.0040 (5)−0.0010 (6)−0.0013 (6)
O230.0192 (7)0.0313 (8)0.0250 (7)−0.0100 (6)−0.0036 (6)0.0058 (6)
O240.0188 (7)0.0172 (7)0.0332 (8)−0.0063 (5)−0.0049 (6)−0.0011 (6)
N10.0155 (8)0.0151 (8)0.0196 (8)−0.0022 (6)−0.0006 (6)−0.0021 (6)
N20.0202 (9)0.0230 (9)0.0210 (9)−0.0110 (7)−0.0041 (7)0.0057 (7)
N30.0163 (8)0.0166 (8)0.0143 (8)−0.0036 (6)−0.0013 (6)−0.0019 (6)
N40.0187 (9)0.0136 (8)0.0280 (9)−0.0049 (7)−0.0031 (7)−0.0025 (7)
N50.0172 (8)0.0188 (8)0.0145 (8)−0.0049 (6)−0.0014 (6)−0.0010 (6)
N60.0223 (10)0.0179 (9)0.0324 (10)−0.0046 (7)−0.0048 (8)−0.0018 (8)
N70.0171 (8)0.0164 (8)0.0181 (8)−0.0033 (6)−0.0003 (6)−0.0010 (6)
N80.0182 (9)0.0215 (9)0.0206 (9)−0.0075 (7)−0.0040 (7)0.0045 (7)
N90.0166 (8)0.0155 (8)0.0176 (8)−0.0015 (6)0.0009 (6)−0.0039 (6)
N100.0194 (9)0.0228 (9)0.0218 (9)−0.0052 (7)−0.0026 (7)0.0031 (7)
N110.0158 (8)0.0158 (8)0.0139 (7)−0.0040 (6)−0.0019 (6)−0.0009 (6)
N120.0188 (9)0.0146 (9)0.0334 (10)−0.0025 (7)−0.0010 (7)−0.0045 (7)
C10.0151 (9)0.0138 (9)0.0207 (10)−0.0008 (7)0.0016 (7)−0.0036 (7)
C20.0161 (9)0.0155 (9)0.0192 (9)−0.0017 (7)0.0009 (7)−0.0042 (7)
C30.0174 (9)0.0147 (9)0.0193 (10)−0.0024 (7)−0.0024 (7)−0.0012 (7)
C40.0167 (9)0.0183 (9)0.0219 (10)−0.0046 (7)−0.0005 (8)−0.0020 (8)
C50.0241 (10)0.0155 (9)0.0164 (9)−0.0018 (7)0.0004 (8)−0.0020 (7)
C60.0205 (10)0.0250 (10)0.0199 (10)−0.0017 (8)−0.0058 (8)−0.0061 (8)
C70.0148 (9)0.0233 (10)0.0216 (10)−0.0034 (7)−0.0013 (8)−0.0047 (8)
C80.0406 (13)0.0351 (12)0.0193 (10)−0.0185 (10)−0.0015 (9)0.0025 (9)
C90.0173 (10)0.0179 (9)0.0149 (9)−0.0048 (7)−0.0049 (7)−0.0014 (7)
C100.0152 (9)0.0160 (9)0.0145 (9)−0.0025 (7)−0.0046 (7)−0.0016 (7)
C110.0179 (9)0.0157 (9)0.0160 (9)−0.0004 (7)−0.0034 (7)−0.0026 (7)
C120.0148 (9)0.0207 (9)0.0150 (9)−0.0050 (7)−0.0006 (7)−0.0025 (7)
C130.0170 (9)0.0161 (9)0.0162 (9)−0.0041 (7)−0.0060 (7)−0.0012 (7)
C140.0155 (9)0.0159 (9)0.0209 (10)0.0006 (7)−0.0028 (7)−0.0046 (7)
C150.0128 (9)0.0217 (10)0.0199 (10)−0.0036 (7)−0.0012 (7)−0.0023 (8)
C160.0241 (10)0.0161 (9)0.0276 (11)−0.0014 (8)−0.0042 (8)−0.0037 (8)
C170.0145 (9)0.0182 (9)0.0207 (10)−0.0042 (7)0.0008 (7)−0.0039 (7)
C180.0146 (9)0.0182 (9)0.0185 (9)−0.0027 (7)0.0014 (7)−0.0029 (7)
C190.0184 (10)0.0188 (9)0.0203 (10)−0.0037 (7)−0.0022 (8)−0.0036 (8)
C200.0193 (10)0.0171 (9)0.0249 (10)−0.0075 (7)−0.0016 (8)−0.0023 (8)
C210.0204 (10)0.0160 (9)0.0182 (9)−0.0022 (7)−0.0008 (8)−0.0004 (7)
C220.0217 (10)0.0235 (10)0.0164 (9)−0.0072 (8)−0.0006 (8)−0.0014 (8)
C230.0165 (9)0.0157 (9)0.0150 (9)−0.0055 (7)−0.0032 (7)0.0007 (7)
C240.0171 (9)0.0186 (9)0.0104 (8)−0.0043 (7)−0.0026 (7)−0.0011 (7)
C250.0130 (9)0.0204 (9)0.0162 (9)−0.0019 (7)−0.0015 (7)−0.0026 (7)
C260.0155 (9)0.0212 (10)0.0191 (10)−0.0085 (7)−0.0013 (7)−0.0009 (7)
C270.0199 (10)0.0141 (9)0.0173 (9)−0.0063 (7)−0.0023 (7)−0.0010 (7)
C280.0188 (10)0.0183 (9)0.0137 (9)−0.0045 (7)−0.0036 (7)−0.0013 (7)
C290.0180 (10)0.0141 (9)0.0197 (10)−0.0020 (7)0.0003 (8)−0.0021 (7)
C300.0170 (9)0.0151 (9)0.0161 (9)−0.0032 (7)−0.0002 (7)−0.0034 (7)
C310.0154 (9)0.0199 (9)0.0210 (10)−0.0046 (7)−0.0031 (8)−0.0021 (8)
C320.0164 (9)0.0224 (10)0.0172 (9)−0.0024 (7)−0.0054 (7)−0.0030 (7)
C330.0205 (10)0.0146 (9)0.0129 (9)−0.0035 (7)−0.0007 (7)−0.0008 (7)
C340.0130 (9)0.0186 (9)0.0213 (10)−0.0054 (7)−0.0027 (7)−0.0023 (7)
C350.0188 (9)0.0145 (9)0.0157 (9)−0.0018 (7)−0.0064 (7)−0.0015 (7)
C360.0297 (11)0.0282 (11)0.0153 (10)−0.0064 (9)−0.0056 (8)0.0044 (8)
C370.0200 (10)0.0216 (10)0.0152 (9)−0.0055 (8)−0.0043 (8)−0.0018 (7)
C380.0154 (9)0.0197 (9)0.0145 (9)−0.0036 (7)−0.0031 (7)−0.0018 (7)
C390.0157 (9)0.0242 (10)0.0195 (10)−0.0029 (8)0.0006 (8)−0.0026 (8)
C400.0186 (10)0.0196 (10)0.0233 (10)0.0005 (8)−0.0006 (8)−0.0053 (8)
C410.0215 (10)0.0174 (9)0.0158 (9)−0.0057 (7)−0.0053 (8)−0.0011 (7)
C420.0155 (9)0.0232 (10)0.0198 (10)−0.0055 (7)−0.0004 (7)−0.0034 (8)
C430.0168 (9)0.0197 (9)0.0197 (10)−0.0002 (7)−0.0031 (7)−0.0059 (8)
C440.0308 (11)0.0176 (10)0.0267 (11)−0.0040 (8)−0.0031 (9)−0.0039 (8)
C450.0169 (9)0.0201 (9)0.0144 (9)−0.0056 (7)−0.0035 (7)−0.0011 (7)
C460.0210 (10)0.0206 (9)0.0136 (9)−0.0054 (8)−0.0056 (7)−0.0045 (7)
C470.0188 (10)0.0254 (10)0.0159 (9)−0.0025 (8)−0.0002 (8)−0.0033 (8)
C480.0190 (10)0.0264 (10)0.0224 (10)−0.0078 (8)0.0041 (8)0.0012 (8)
C490.0221 (10)0.0199 (10)0.0170 (9)−0.0071 (8)0.0001 (8)0.0019 (7)
C500.0203 (10)0.0205 (10)0.0191 (10)−0.0040 (8)−0.0081 (8)−0.0025 (8)
C510.0145 (9)0.0175 (9)0.0205 (10)−0.0034 (7)0.0000 (7)−0.0029 (7)
C520.0161 (9)0.0152 (9)0.0175 (9)−0.0015 (7)0.0004 (7)−0.0025 (7)
C530.0178 (10)0.0194 (9)0.0191 (10)−0.0032 (7)−0.0031 (8)−0.0035 (7)
C540.0208 (10)0.0183 (10)0.0261 (11)−0.0081 (8)−0.0001 (8)−0.0035 (8)
C550.0227 (10)0.0126 (9)0.0208 (10)−0.0039 (7)0.0008 (8)−0.0010 (7)
C560.0171 (10)0.0195 (9)0.0164 (9)−0.0043 (7)0.0009 (7)−0.0024 (7)
C570.0153 (9)0.0129 (9)0.0199 (10)−0.0002 (7)−0.0003 (7)−0.0024 (7)
C580.0138 (9)0.0130 (9)0.0181 (9)−0.0018 (7)−0.0010 (7)−0.0022 (7)
C590.0160 (9)0.0138 (9)0.0159 (9)−0.0014 (7)−0.0044 (7)−0.0004 (7)
C600.0132 (9)0.0164 (9)0.0196 (10)−0.0030 (7)−0.0012 (7)−0.0022 (7)
C610.0196 (10)0.0151 (9)0.0159 (9)−0.0018 (7)0.0009 (7)−0.0028 (7)
C620.0164 (10)0.0233 (10)0.0183 (10)−0.0020 (7)−0.0048 (7)−0.0032 (8)
C630.0130 (9)0.0195 (9)0.0216 (10)−0.0041 (7)−0.0009 (7)−0.0047 (8)
C640.0304 (11)0.0342 (12)0.0176 (10)−0.0156 (9)0.0001 (8)0.0007 (8)
C650.0185 (10)0.0194 (9)0.0150 (9)−0.0042 (8)−0.0048 (7)−0.0011 (7)
C660.0175 (9)0.0181 (9)0.0155 (9)−0.0037 (7)−0.0035 (7)−0.0030 (7)
C670.0140 (9)0.0215 (10)0.0189 (9)−0.0027 (7)−0.0002 (7)−0.0053 (8)
C680.0158 (9)0.0180 (9)0.0221 (10)−0.0004 (7)−0.0018 (8)−0.0047 (8)
C690.0187 (10)0.0160 (9)0.0198 (10)−0.0043 (7)−0.0033 (8)−0.0027 (7)
C700.0131 (9)0.0211 (10)0.0245 (10)−0.0043 (7)−0.0003 (8)−0.0028 (8)
C710.0167 (10)0.0170 (9)0.0216 (10)−0.0001 (7)−0.0036 (8)−0.0037 (7)
C720.0236 (11)0.0140 (9)0.0347 (12)−0.0013 (8)−0.0061 (9)−0.0032 (8)
C730.0136 (9)0.0169 (9)0.0189 (9)−0.0026 (7)0.0010 (7)−0.0023 (7)
C740.0147 (9)0.0181 (9)0.0175 (9)−0.0014 (7)0.0010 (7)−0.0031 (7)
C750.0185 (10)0.0240 (10)0.0183 (10)−0.0021 (8)−0.0008 (8)−0.0049 (8)
C760.0210 (10)0.0212 (10)0.0254 (11)−0.0085 (8)0.0013 (8)−0.0055 (8)
C770.0211 (10)0.0168 (9)0.0205 (10)−0.0044 (7)0.0009 (8)−0.0018 (7)
C780.0179 (10)0.0221 (10)0.0160 (9)−0.0016 (8)0.0018 (7)−0.0028 (7)
C790.0153 (9)0.0169 (9)0.0152 (9)−0.0059 (7)−0.0024 (7)−0.0015 (7)
C800.0185 (9)0.0171 (9)0.0112 (9)−0.0039 (7)−0.0028 (7)−0.0017 (7)
C810.0158 (9)0.0188 (9)0.0167 (9)−0.0015 (7)−0.0014 (7)−0.0037 (7)
C820.0161 (9)0.0227 (10)0.0193 (10)−0.0079 (7)−0.0001 (7)−0.0013 (8)
C830.0219 (10)0.0148 (9)0.0160 (9)−0.0059 (7)−0.0012 (7)0.0000 (7)
C840.0188 (10)0.0170 (9)0.0153 (9)−0.0028 (7)−0.0042 (7)−0.0018 (7)

Geometric parameters (Å, °)

Zn1—O12.5181 (12)C21—H210.9300
Zn1—O21.9631 (12)C23—N31.339 (2)
Zn1—O51.9392 (12)C23—C241.387 (2)
Zn1—N12.0793 (15)C23—H230.9300
Zn1—N32.0561 (14)C25—C241.393 (2)
Zn2—O91.9523 (12)C25—C261.388 (2)
Zn2—O102.5931 (12)C25—H250.9300
Zn2—O131.9317 (12)C26—H260.9300
Zn2—N52.0536 (15)C27—C261.378 (2)
Zn2—N72.0669 (14)C27—H270.9300
Zn3—O172.4085 (12)C28—C241.509 (2)
Zn3—O181.9987 (12)C29—C301.491 (2)
Zn3—O211.9436 (12)C30—C351.394 (2)
Zn3—N92.0840 (14)C31—C301.391 (2)
Zn3—N112.0613 (14)C31—C321.386 (2)
O2—C11.284 (2)C31—H310.9300
O3—C51.364 (2)C32—H320.9300
O3—C81.423 (2)C33—C321.393 (2)
O4—C91.240 (2)C33—C341.397 (2)
O5—C91.287 (2)C34—H340.9300
O6—C131.363 (2)C35—C341.384 (2)
O6—C161.432 (2)C35—H350.9300
O7—C221.227 (2)C36—O111.428 (2)
O8—C281.234 (2)C36—H36A0.9600
O9—C291.287 (2)C36—H36B0.9600
O10—C291.247 (2)C36—H36C0.9600
O11—C331.3653 (19)C37—C381.497 (2)
O12—C371.245 (2)C38—C391.387 (2)
O13—C371.289 (2)C38—C431.399 (2)
O14—C411.367 (2)C39—H390.9300
O14—C441.430 (2)C40—C391.392 (2)
O15—C501.236 (2)C40—C411.389 (2)
O16—C561.228 (2)C40—H400.9300
O17—C571.251 (2)C41—C421.396 (2)
O18—C571.279 (2)C42—H420.9300
O19—C641.428 (2)C43—C421.378 (2)
O20—C651.254 (2)C43—H430.9300
O21—C651.282 (2)C44—H44A0.9600
O22—C691.366 (2)C44—H44B0.9600
O22—C721.431 (2)C44—H44C0.9600
O23—C781.234 (2)C45—H450.9300
O24—C841.235 (2)C46—C451.386 (2)
N1—C171.340 (2)C46—C471.394 (2)
N1—C211.348 (2)C46—C501.507 (2)
N2—C221.326 (2)C47—H470.9300
N2—H2A0.821 (19)C48—C491.379 (2)
N2—H2B0.836 (19)C48—C471.388 (2)
N3—C271.352 (2)C48—H480.9300
N4—C281.330 (2)C49—H490.9300
N4—H4A0.832 (18)C51—C521.389 (2)
N4—H4B0.85 (2)C51—H510.9300
N5—C451.341 (2)C52—C531.391 (2)
N5—C491.345 (2)C53—H530.9300
N6—C501.333 (2)C54—C531.392 (2)
N6—H6A0.78 (2)C54—C551.380 (2)
N6—H6B0.86 (2)C54—H540.9300
N7—C511.340 (2)C55—H550.9300
N7—C551.347 (2)C56—C521.511 (2)
N8—C561.333 (2)C57—C581.490 (2)
N8—H8D0.79 (2)C59—C581.389 (2)
N8—H8E0.87 (2)C59—C601.395 (2)
N9—C771.350 (2)C59—H590.9300
N10—C781.333 (2)C60—H600.9300
N10—H10A0.87 (2)C61—O191.368 (2)
N10—H10B0.84 (2)C61—C601.389 (2)
N11—C791.338 (2)C62—C611.394 (2)
N11—C831.353 (2)C62—C631.378 (2)
N12—C841.332 (2)C62—H620.9300
N12—H12A0.83 (2)C63—C581.396 (2)
N12—H12B0.87 (2)C63—H630.9300
C1—O11.254 (2)C64—H64A0.9600
C1—C21.489 (2)C64—H64B0.9600
C2—C31.391 (2)C64—H64C0.9600
C2—C71.399 (2)C65—C661.492 (2)
C3—H30.9300C66—C711.399 (2)
C4—C51.392 (2)C67—C661.391 (2)
C4—C31.394 (2)C67—H670.9300
C4—H40.9300C68—C671.388 (2)
C6—C51.395 (2)C68—C691.390 (2)
C6—C71.376 (2)C68—H680.9300
C6—H60.9300C70—C691.396 (2)
C7—H70.9300C70—C711.379 (2)
C8—H8A0.9600C70—H700.9300
C8—H8B0.9600C71—H710.9300
C8—H8C0.9600C72—H72A0.9600
C9—C101.496 (2)C72—H72B0.9600
C10—C111.397 (2)C72—H72C0.9600
C11—C121.378 (2)C73—N91.339 (2)
C11—H110.9300C73—C741.386 (2)
C12—H120.9300C73—H730.9300
C13—C121.394 (2)C74—C751.393 (2)
C13—C141.391 (2)C74—C781.510 (2)
C14—C151.392 (2)C75—H750.9300
C14—H140.9300C76—C751.395 (2)
C15—C101.386 (2)C76—C771.379 (2)
C15—H150.9300C76—H760.9300
C16—H16A0.9600C77—H770.9300
C16—H16B0.9600C79—C801.385 (2)
C16—H16C0.9600C79—H790.9300
C17—H170.9300C80—C811.397 (2)
C18—C171.387 (2)C80—C841.504 (2)
C18—C191.390 (2)C81—H810.9300
C18—C221.517 (2)C82—C811.389 (2)
C19—C201.394 (2)C82—C831.375 (2)
C19—H190.9300C82—H820.9300
C20—C211.377 (2)C83—H830.9300
C20—H200.9300
O1—Zn1—O257.53 (5)C31—C30—C35118.79 (16)
O2—Zn1—N1101.78 (5)C35—C30—C29120.46 (15)
O2—Zn1—N3108.48 (5)C30—C31—H31119.4
O2—Zn1—C129.07 (5)C32—C31—C30121.29 (16)
O5—Zn1—O2139.19 (5)C32—C31—H31119.4
O5—Zn1—N1100.95 (5)C31—C32—C33119.24 (16)
O5—Zn1—N398.11 (5)C31—C32—H32120.4
O5—Zn1—C1119.75 (5)C33—C32—H32120.4
N1—Zn1—C1130.84 (6)O11—C33—C32124.34 (16)
N3—Zn1—N1104.19 (6)O11—C33—C34115.38 (15)
N3—Zn1—C196.55 (5)C32—C33—C34120.24 (16)
O9—Zn2—O1056.19 (5)C35—C34—C33119.60 (16)
O9—Zn2—N5109.00 (5)C35—C34—H34120.2
O9—Zn2—N799.89 (5)C33—C34—H34120.2
O13—Zn2—O9137.57 (6)C30—C35—H35119.6
O13—Zn2—N599.17 (6)C34—C35—C30120.83 (16)
O13—Zn2—N7103.00 (5)C34—C35—H35119.6
N5—Zn2—N7104.55 (6)O11—C36—H36A109.5
O17—Zn3—C5729.18 (5)O11—C36—H36B109.5
O18—Zn3—O1759.04 (4)O11—C36—H36C109.5
O18—Zn3—N998.24 (5)H36A—C36—H36B109.5
O18—Zn3—N11109.87 (5)H36A—C36—H36C109.5
O18—Zn3—C5729.86 (5)H36B—C36—H36C109.5
O21—Zn3—O1796.15 (5)O12—C37—O13122.84 (17)
O21—Zn3—O18140.66 (5)O12—C37—C38121.36 (16)
O21—Zn3—N9102.61 (5)O13—C37—C38115.78 (16)
O21—Zn3—N1197.49 (5)C39—C38—C37120.88 (16)
O21—Zn3—C57119.88 (6)C39—C38—C43118.66 (16)
N9—Zn3—O17157.26 (5)C43—C38—C37120.45 (16)
N9—Zn3—C57128.09 (6)C38—C39—C40121.34 (17)
N11—Zn3—O1786.98 (5)C38—C39—H39119.3
N11—Zn3—N9102.99 (5)C40—C39—H39119.3
N11—Zn3—C5799.72 (5)C39—C40—H40120.4
C1—O2—Zn1102.95 (10)C41—C40—C39119.14 (17)
C5—O3—C8117.49 (14)C41—C40—H40120.4
C9—O5—Zn1111.31 (11)O14—C41—C40124.63 (16)
C13—O6—C16118.41 (14)O14—C41—C42115.19 (16)
C29—O9—Zn2105.34 (11)C40—C41—C42120.18 (17)
C33—O11—C36117.70 (14)C41—C42—H42120.0
C37—O13—Zn2111.31 (11)C43—C42—C41119.93 (17)
C41—O14—C44118.14 (14)C43—C42—H42120.0
C57—O17—Zn381.06 (10)C42—C43—C38120.74 (17)
C57—O18—Zn399.02 (10)C42—C43—H43119.6
C61—O19—C64117.23 (14)C38—C43—H43119.6
C65—O21—Zn3109.51 (11)O14—C44—H44A109.5
C69—O22—C72118.16 (14)O14—C44—H44B109.5
C17—N1—Zn1118.23 (12)O14—C44—H44C109.5
C17—N1—C21117.89 (15)H44A—C44—H44B109.5
C21—N1—Zn1123.86 (12)H44A—C44—H44C109.5
C22—N2—H2B124.0 (13)H44B—C44—H44C109.5
C22—N2—H2A116.6 (13)N5—C45—C46123.50 (16)
H2B—N2—H2A118.4 (18)N5—C45—H45118.3
C23—N3—Zn1121.31 (12)C46—C45—H45118.3
C23—N3—C27118.34 (15)C45—C46—C47117.95 (17)
C27—N3—Zn1120.21 (11)C45—C46—C50116.88 (16)
C28—N4—H4A122.3 (12)C47—C46—C50125.11 (16)
C28—N4—H4B116.6 (13)C46—C47—H47120.7
H4A—N4—H4B120.4 (18)C48—C47—C46118.69 (17)
C45—N5—Zn2119.73 (12)C48—C47—H47120.7
C45—N5—C49118.06 (15)C47—C48—H48120.2
C49—N5—Zn2121.60 (12)C49—C48—C47119.64 (17)
C50—N6—H6A115.9 (15)C49—C48—H48120.2
C50—N6—H6B119.0 (14)N5—C49—C48122.15 (17)
H6B—N6—H6A124 (2)N5—C49—H49118.9
C51—N7—Zn2118.84 (12)C48—C49—H49118.9
C51—N7—C55118.26 (15)O15—C50—N6123.07 (18)
C55—N7—Zn2122.87 (12)O15—C50—C46118.91 (16)
C56—N8—H8E123.6 (13)N6—C50—C46118.00 (17)
C56—N8—H8D115.9 (15)N7—C51—C52123.23 (16)
H8E—N8—H8D119.6 (19)N7—C51—H51118.4
C73—N9—Zn3117.99 (12)C52—C51—H51118.4
C73—N9—C77118.04 (15)C51—C52—C53118.03 (16)
C77—N9—Zn3123.97 (12)C51—C52—C56116.96 (15)
C78—N10—H10A122.7 (13)C53—C52—C56125.01 (16)
C78—N10—H10B115.6 (14)C52—C53—C54119.05 (16)
H10A—N10—H10B119.6 (19)C52—C53—H53120.5
C79—N11—C83118.10 (15)C54—C53—H53120.5
C79—N11—Zn3120.99 (11)C53—C54—H54120.5
C83—N11—Zn3120.61 (11)C55—C54—C53119.09 (17)
C84—N12—H12B123.2 (13)C55—C54—H54120.5
C84—N12—H12A116.8 (15)N7—C55—C54122.33 (16)
H12B—N12—H12A117.9 (19)N7—C55—H55118.8
O1—C1—Zn173.24 (10)C54—C55—H55118.8
O1—C1—O2121.19 (16)O16—C56—N8123.52 (17)
O1—C1—C2120.57 (16)O16—C56—C52119.29 (16)
O2—C1—Zn147.98 (8)N8—C56—C52117.19 (16)
O2—C1—C2118.23 (15)O17—C57—Zn369.76 (10)
C2—C1—Zn1166.13 (13)O17—C57—O18120.86 (16)
C3—C2—C1121.20 (16)O17—C57—C58120.06 (16)
C3—C2—C7118.62 (16)O18—C57—Zn351.12 (8)
C7—C2—C1120.16 (16)O18—C57—C58119.07 (15)
C2—C3—C4120.98 (16)C58—C57—Zn3170.01 (12)
C2—C3—H3119.5C59—C58—C57120.79 (15)
C4—C3—H3119.5C59—C58—C63119.04 (16)
C3—C4—H4120.3C63—C58—C57120.11 (15)
C5—C4—C3119.36 (16)C58—C59—C60120.75 (16)
C5—C4—H4120.3C58—C59—H59119.6
O3—C5—C4124.87 (16)C60—C59—H59119.6
O3—C5—C6114.99 (16)C59—C60—H60120.3
C4—C5—C6120.13 (17)C61—C60—C59119.34 (16)
C5—C6—H6120.1C61—C60—H60120.3
C7—C6—C5119.87 (17)O19—C61—C60124.66 (16)
C7—C6—H6120.1O19—C61—C62115.07 (15)
C2—C7—H7119.5C60—C61—C62120.25 (16)
C6—C7—C2121.04 (17)C61—C62—H62120.1
C6—C7—H7119.5C63—C62—C61119.86 (16)
O3—C8—H8A109.5C63—C62—H62120.1
O3—C8—H8B109.5C58—C63—H63119.6
O3—C8—H8C109.5C62—C63—C58120.74 (16)
H8A—C8—H8B109.5C62—C63—H63119.6
H8A—C8—H8C109.5O19—C64—H64A109.5
H8B—C8—H8C109.5O19—C64—H64B109.5
O4—C9—O5123.06 (16)H64A—C64—H64B109.5
O4—C9—C10121.34 (16)O19—C64—H64C109.5
O5—C9—C10115.60 (15)H64A—C64—H64C109.5
C11—C10—C9120.26 (15)H64B—C64—H64C109.5
C15—C10—C9120.76 (16)O20—C65—O21122.42 (16)
C15—C10—C11118.91 (16)O20—C65—C66121.08 (16)
C10—C11—H11119.7O21—C65—C66116.49 (16)
C12—C11—C10120.66 (16)C67—C66—C71118.74 (16)
C12—C11—H11119.7C67—C66—C65120.88 (16)
C11—C12—C13119.96 (17)C71—C66—C65120.38 (16)
C11—C12—H12120.0C66—C67—H67119.4
C13—C12—H12120.0C68—C67—C66121.24 (17)
O6—C13—C12115.50 (15)C68—C67—H67119.4
O6—C13—C14124.33 (16)C67—C68—C69119.25 (16)
C14—C13—C12120.18 (16)C67—C68—H68120.4
C13—C14—C15119.16 (16)C69—C68—H68120.4
C13—C14—H14120.4O22—C69—C68124.29 (16)
C15—C14—H14120.4O22—C69—C70115.54 (16)
C10—C15—C14121.13 (17)C68—C69—C70120.16 (16)
C10—C15—H15119.4C69—C70—H70120.0
C14—C15—H15119.4C71—C70—C69119.99 (17)
O6—C16—H16A109.5C71—C70—H70120.0
O6—C16—H16B109.5C66—C71—H71119.7
O6—C16—H16C109.5C70—C71—C66120.59 (16)
H16A—C16—H16B109.5C70—C71—H71119.7
H16A—C16—H16C109.5O22—C72—H72A109.5
H16B—C16—H16C109.5O22—C72—H72B109.5
N1—C17—C18123.41 (16)O22—C72—H72C109.5
N1—C17—H17118.3H72A—C72—H72B109.5
C18—C17—H17118.3H72A—C72—H72C109.5
C17—C18—C19118.21 (16)H72B—C72—H72C109.5
C17—C18—C22116.65 (15)N9—C73—C74123.42 (16)
C19—C18—C22125.14 (16)N9—C73—H73118.3
C18—C19—C20118.71 (17)C74—C73—H73118.3
C18—C19—H19120.6C73—C74—C75118.29 (16)
C20—C19—H19120.6C73—C74—C78116.66 (16)
C19—C20—H20120.4C75—C74—C78125.05 (16)
C21—C20—C19119.23 (17)C74—C75—C76118.54 (17)
C21—C20—H20120.4C74—C75—H75120.7
N1—C21—C20122.51 (16)C76—C75—H75120.7
N1—C21—H21118.7C75—C76—H76120.3
C20—C21—H21118.7C77—C76—C75119.37 (17)
O7—C22—N2123.73 (17)C77—C76—H76120.3
O7—C22—C18118.95 (16)N9—C77—C76122.30 (17)
N2—C22—C18117.31 (16)N9—C77—H77118.8
N3—C23—C24123.22 (16)C76—C77—H77118.8
N3—C23—H23118.4O23—C78—N10123.34 (17)
C24—C23—H23118.4O23—C78—C74119.05 (16)
C23—C24—C25118.11 (16)N10—C78—C74117.61 (16)
C23—C24—C28116.50 (15)N11—C79—C80123.44 (16)
C25—C24—C28125.34 (16)N11—C79—H79118.3
C24—C25—H25120.6C80—C79—H79118.3
C26—C25—C24118.80 (16)C79—C80—C81117.96 (16)
C26—C25—H25120.6C79—C80—C84116.83 (15)
C25—C26—H26120.2C81—C80—C84125.17 (16)
C27—C26—C25119.64 (16)C80—C81—H81120.6
C27—C26—H26120.2C82—C81—C80118.84 (16)
N3—C27—C26121.90 (16)C82—C81—H81120.6
N3—C27—H27119.1C81—C82—H82120.3
C26—C27—H27119.1C83—C82—C81119.44 (16)
O8—C28—N4123.41 (17)C83—C82—H82120.3
O8—C28—C24119.13 (15)N11—C83—C82122.22 (16)
N4—C28—C24117.44 (16)N11—C83—H83118.9
O9—C29—C30117.64 (15)C82—C83—H83118.9
O10—C29—O9121.72 (16)O24—C84—N12123.03 (17)
O10—C29—C30120.64 (16)O24—C84—C80119.32 (16)
C31—C30—C29120.68 (16)N12—C84—C80117.64 (16)
O5—Zn1—O2—C1−58.62 (13)C1—C2—C7—C6178.95 (16)
N1—Zn1—O2—C1178.80 (10)C3—C2—C7—C60.6 (3)
N3—Zn1—O2—C169.30 (11)C5—C4—C3—C2−0.4 (3)
O2—Zn1—O5—C9−48.85 (14)C3—C4—C5—O3−179.89 (16)
N1—Zn1—O5—C973.99 (12)C3—C4—C5—C60.9 (3)
N3—Zn1—O5—C9−179.76 (11)C7—C6—C5—O3−179.91 (16)
C1—Zn1—O5—C9−77.39 (12)C7—C6—C5—C4−0.6 (3)
O2—Zn1—N1—C17160.84 (12)C5—C6—C7—C2−0.1 (3)
O2—Zn1—N1—C21−17.59 (15)O4—C9—C10—C11−176.73 (16)
O5—Zn1—N1—C1714.96 (13)O4—C9—C10—C156.4 (3)
O5—Zn1—N1—C21−163.47 (14)O5—C9—C10—C113.4 (2)
N3—Zn1—N1—C17−86.41 (13)O5—C9—C10—C15−173.43 (15)
N3—Zn1—N1—C2195.16 (14)C9—C10—C11—C12−177.03 (15)
C1—Zn1—N1—C17161.61 (11)C15—C10—C11—C12−0.1 (3)
C1—Zn1—N1—C21−16.81 (17)C10—C11—C12—C130.6 (3)
O2—Zn1—N3—C2338.12 (14)O6—C13—C12—C11179.24 (15)
O2—Zn1—N3—C27−137.51 (12)C14—C13—C12—C11−0.5 (3)
O5—Zn1—N3—C23−173.27 (13)O6—C13—C14—C15−179.87 (16)
O5—Zn1—N3—C2711.10 (13)C12—C13—C14—C15−0.2 (3)
N1—Zn1—N3—C23−69.74 (13)C13—C14—C15—C100.7 (3)
N1—Zn1—N3—C27114.64 (13)C14—C15—C10—C9176.34 (16)
C1—Zn1—N3—C2365.34 (13)C14—C15—C10—C11−0.6 (3)
C1—Zn1—N3—C27−110.29 (13)C19—C18—C17—N1−1.4 (3)
O2—Zn1—C1—O1−178.16 (17)C22—C18—C17—N1178.48 (16)
O2—Zn1—C1—C27.0 (5)C17—C18—C19—C200.7 (3)
O5—Zn1—C1—O1−38.16 (11)C22—C18—C19—C20−179.14 (17)
O5—Zn1—C1—O2140.01 (10)C17—C18—C22—O717.5 (3)
O5—Zn1—C1—C2147.1 (5)C17—C18—C22—N2−161.67 (17)
N1—Zn1—C1—O1−179.72 (9)C19—C18—C22—O7−162.65 (18)
N1—Zn1—C1—O2−1.56 (13)C19—C18—C22—N218.1 (3)
N1—Zn1—C1—C25.5 (5)C18—C19—C20—C210.9 (3)
N3—Zn1—C1—O165.10 (10)C19—C20—C21—N1−2.0 (3)
N3—Zn1—C1—O2−116.74 (11)C24—C23—N3—C270.1 (2)
N3—Zn1—C1—C2−109.7 (5)C24—C23—N3—Zn1−175.63 (12)
O13—Zn2—O9—C2962.59 (13)N3—C23—C24—C25−0.4 (3)
N5—Zn2—O9—C29−66.21 (12)N3—C23—C24—C28177.12 (15)
N7—Zn2—O9—C29−175.47 (11)C26—C25—C24—C230.2 (2)
O9—Zn2—O13—C3747.40 (14)C26—C25—C24—C28−177.09 (16)
N5—Zn2—O13—C37179.12 (12)C24—C25—C26—C270.3 (3)
N7—Zn2—O13—C37−73.52 (12)N3—C27—C26—C25−0.7 (3)
O9—Zn2—N5—C45−19.92 (14)O8—C28—C24—C2310.9 (2)
O9—Zn2—N5—C49151.00 (13)O8—C28—C24—C25−171.69 (17)
O13—Zn2—N5—C45−167.74 (12)N4—C28—C24—C23−167.57 (16)
O13—Zn2—N5—C493.18 (14)N4—C28—C24—C259.8 (3)
N7—Zn2—N5—C4586.16 (13)O9—C29—C30—C31178.91 (16)
N7—Zn2—N5—C49−102.92 (13)O9—C29—C30—C352.1 (2)
O9—Zn2—N7—C51−160.13 (13)O10—C29—C30—C31−1.3 (3)
O9—Zn2—N7—C5517.74 (15)O10—C29—C30—C35−178.18 (16)
O13—Zn2—N7—C51−16.11 (14)C29—C30—C35—C34177.52 (16)
O13—Zn2—N7—C55161.75 (13)C31—C30—C35—C340.6 (3)
N5—Zn2—N7—C5187.12 (13)C32—C31—C30—C29−177.86 (16)
N5—Zn2—N7—C55−95.01 (14)C32—C31—C30—C35−1.0 (3)
O18—Zn3—O17—C57−0.80 (10)C30—C31—C32—C330.5 (3)
O21—Zn3—O17—C57146.61 (10)O11—C33—C32—C31178.25 (16)
N9—Zn3—O17—C570.99 (18)C34—C33—C32—C310.3 (3)
N11—Zn3—O17—C57−116.18 (10)O11—C33—C34—C35−178.77 (15)
O17—Zn3—O18—C570.78 (9)C32—C33—C34—C35−0.7 (3)
O21—Zn3—O18—C57−56.88 (13)C30—C35—C34—C330.2 (3)
N9—Zn3—O18—C57−178.52 (10)O12—C37—C38—C39−2.3 (3)
N11—Zn3—O18—C5774.39 (11)O12—C37—C38—C43178.60 (16)
O17—Zn3—O21—C65−90.17 (11)O13—C37—C38—C39179.20 (16)
O18—Zn3—O21—C65−43.40 (15)O13—C37—C38—C430.1 (2)
N9—Zn3—O21—C6576.90 (12)C37—C38—C39—C40−179.05 (16)
N11—Zn3—O21—C65−177.93 (11)C43—C38—C39—C400.1 (3)
C57—Zn3—O21—C65−72.15 (12)C37—C38—C43—C42179.77 (16)
O17—Zn3—N9—C73158.69 (12)C39—C38—C43—C420.6 (3)
O17—Zn3—N9—C77−20.9 (2)C41—C40—C39—C38−0.7 (3)
O18—Zn3—N9—C73160.23 (12)C39—C40—C41—O14−179.09 (16)
O18—Zn3—N9—C77−19.33 (14)C39—C40—C41—C420.6 (3)
O21—Zn3—N9—C7313.80 (13)O14—C41—C42—C43179.81 (15)
O21—Zn3—N9—C77−165.76 (13)C40—C41—C42—C430.1 (3)
N11—Zn3—N9—C73−87.07 (13)C38—C43—C42—C41−0.7 (3)
N11—Zn3—N9—C7793.37 (14)C47—C46—C45—N50.2 (3)
C57—Zn3—N9—C73159.30 (11)C50—C46—C45—N5−177.00 (15)
C57—Zn3—N9—C77−20.27 (17)C45—C46—C47—C480.3 (3)
O17—Zn3—N11—C7984.93 (13)C50—C46—C47—C48177.26 (16)
O17—Zn3—N11—C83−88.69 (13)C45—C46—C50—O15−10.4 (2)
O18—Zn3—N11—C7929.46 (14)C45—C46—C50—N6168.43 (17)
O18—Zn3—N11—C83−144.16 (12)C47—C46—C50—O15172.62 (17)
O21—Zn3—N11—C79−179.26 (12)C47—C46—C50—N6−8.6 (3)
O21—Zn3—N11—C837.12 (13)C49—C48—C47—C46−0.8 (3)
N9—Zn3—N11—C79−74.41 (13)C47—C48—C49—N50.8 (3)
N9—Zn3—N11—C83111.97 (13)N7—C51—C52—C531.4 (3)
C57—Zn3—N11—C7958.58 (13)N7—C51—C52—C56−178.01 (16)
C57—Zn3—N11—C83−115.05 (13)C51—C52—C53—C54−0.5 (3)
O17—Zn3—C57—O18−178.63 (17)C56—C52—C53—C54178.83 (16)
O18—Zn3—C57—O17178.63 (17)C55—C54—C53—C52−0.9 (3)
O21—Zn3—C57—O17−39.13 (11)C53—C54—C55—N71.5 (3)
O21—Zn3—C57—O18142.24 (10)O16—C56—C52—C51−14.7 (3)
N9—Zn3—C57—O17−179.52 (9)O16—C56—C52—C53165.98 (18)
N9—Zn3—C57—O181.86 (13)N8—C56—C52—C51165.20 (17)
N11—Zn3—C57—O1765.40 (10)N8—C56—C52—C53−14.1 (3)
N11—Zn3—C57—O18−113.23 (10)O17—C57—C58—C59175.59 (16)
Zn1—O2—C1—O12.06 (19)O17—C57—C58—C63−1.6 (2)
Zn1—O2—C1—C2−178.09 (12)O18—C57—C58—C59−3.6 (2)
C8—O3—C5—C47.7 (3)O18—C57—C58—C63179.17 (15)
C8—O3—C5—C6−173.03 (16)C60—C59—C58—C57−177.83 (15)
Zn1—O5—C9—O43.7 (2)C60—C59—C58—C63−0.6 (2)
Zn1—O5—C9—C10−176.46 (11)C58—C59—C60—C610.1 (3)
C16—O6—C13—C12178.37 (15)C60—C61—O19—C6412.2 (2)
C16—O6—C13—C14−2.0 (2)C62—C61—O19—C64−169.53 (16)
Zn2—O9—C29—O10−0.3 (2)O19—C61—C60—C59178.68 (16)
Zn2—O9—C29—C30179.44 (12)C62—C61—C60—C590.5 (3)
C36—O11—C33—C324.8 (2)C63—C62—C61—O19−178.98 (15)
C36—O11—C33—C34−177.21 (15)C63—C62—C61—C60−0.6 (3)
Zn2—O13—C37—O12−4.3 (2)C61—C62—C63—C580.1 (3)
Zn2—O13—C37—C38174.17 (11)C62—C63—C58—C57177.72 (16)
C44—O14—C41—C402.5 (3)C62—C63—C58—C590.5 (3)
C44—O14—C41—C42−177.25 (15)O21—C65—C66—C67170.90 (16)
Zn3—O17—C57—O181.24 (15)O21—C65—C66—C71−9.7 (2)
Zn3—O17—C57—C58−177.97 (15)O20—C65—C66—C67−8.0 (3)
Zn3—O18—C57—O17−1.50 (18)O20—C65—C66—C71171.43 (16)
Zn3—O18—C57—C58177.72 (13)C65—C66—C71—C70179.70 (16)
Zn3—O21—C65—O202.3 (2)C67—C66—C71—C70−0.9 (3)
Zn3—O21—C65—C66−176.59 (11)C68—C67—C66—C65−179.13 (16)
C72—O22—C69—C68−3.6 (3)C68—C67—C66—C711.4 (3)
C72—O22—C69—C70176.33 (16)C69—C68—C67—C66−0.4 (3)
C21—N1—C17—C180.4 (3)C67—C68—C69—O22178.65 (16)
Zn1—N1—C17—C18−178.16 (13)C67—C68—C69—C70−1.3 (3)
Zn1—N1—C21—C20179.77 (13)C71—C70—C69—O22−178.09 (16)
C17—N1—C21—C201.3 (3)C71—C70—C69—C681.8 (3)
Zn1—N3—C27—C26176.25 (13)C69—C70—C71—C66−0.8 (3)
C23—N3—C27—C260.5 (2)C74—C73—N9—C770.9 (3)
Zn2—N5—C45—C46171.01 (13)C74—C73—N9—Zn3−178.69 (13)
C49—N5—C45—C46−0.2 (3)N9—C73—C74—C75−1.7 (3)
Zn2—N5—C49—C48−171.37 (14)N9—C73—C74—C78178.28 (16)
C45—N5—C49—C48−0.3 (3)C73—C74—C75—C760.6 (3)
Zn2—N7—C51—C52177.20 (13)C78—C74—C75—C76−179.40 (16)
C55—N7—C51—C52−0.8 (3)C73—C74—C78—O2318.3 (3)
Zn2—N7—C55—C54−178.59 (13)C73—C74—C78—N10−161.14 (17)
C51—N7—C55—C54−0.7 (3)C75—C74—C78—O23−161.71 (18)
Zn3—N9—C77—C76−179.39 (13)C75—C74—C78—N1018.8 (3)
C73—N9—C77—C761.0 (3)C77—C76—C75—C741.2 (3)
Zn3—N11—C79—C80−173.43 (13)C75—C76—C77—N9−2.1 (3)
C83—N11—C79—C800.4 (2)N11—C79—C80—C810.0 (3)
Zn3—N11—C83—C82173.53 (13)N11—C79—C80—C84177.85 (15)
C79—N11—C83—C82−0.3 (2)C79—C80—C81—C82−0.4 (2)
Zn1—C1—C2—C3−11.2 (6)C84—C80—C81—C82−178.06 (16)
Zn1—C1—C2—C7170.4 (4)C79—C80—C84—O247.0 (2)
O1—C1—C2—C3174.56 (16)C79—C80—C84—N12−173.62 (16)
O1—C1—C2—C7−3.8 (3)C81—C80—C84—O24−175.31 (17)
O2—C1—C2—C3−5.3 (2)C81—C80—C84—N124.1 (3)
O2—C1—C2—C7176.36 (15)C83—C82—C81—C800.5 (3)
C1—C2—C3—C4−178.65 (16)C81—C82—C83—N11−0.1 (3)
C7—C2—C3—C4−0.3 (3)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
N2—H2A···O24i0.82 (2)2.16 (2)2.966 (2)168.8 (2)
N2—H2B···O4ii0.84 (2)2.16 (2)2.991 (2)176.6 (2)
N4—H4A···O17iii0.83 (2)2.08 (2)2.903 (2)169.4 (2)
N4—H4B···O16iv0.85 (2)2.59 (2)3.152 (2)125.0 (2)
N4—H4B···O19v0.85 (2)2.52 (2)3.225 (2)141.3 (2)
N6—H6A···O23vi0.78 (2)2.40 (2)3.073 (2)146 (2)
N6—H6B···O10vii0.86 (2)2.11 (2)2.959 (2)170.3 (2)
N8—H8D···O8iv0.79 (2)2.13 (2)2.909 (2)166 (2)
N8—H8E···O20viii0.87 (2)2.19 (2)3.058 (2)174.8 (2)
N10—H10A···O12ix0.87 (2)2.21 (2)3.077 (2)172 (2)
N10—H10B···O15vi0.84 (2)2.10 (2)2.917 (2)162.8 (2)
N12—H12A···O11iii0.83 (2)2.55 (2)3.268 (2)145 (2)
N12—H12B···O1iii0.87 (2)2.07 (2)2.940 (2)171.9 (2)
C4—H4···O14x0.932.453.331 (2)158
C19—H19···O4ii0.932.363.175 (2)146
C25—H25···O17iii0.932.413.284 (2)157
C27—H27···O7xi0.932.473.214 (2)138
C34—H34···O22xii0.932.513.329 (2)148
C35—H35···O15xiii0.932.453.304 (2)152
C47—H47···O10vii0.932.273.146 (2)156
C53—H53···O20viii0.932.313.172 (2)154
C59—H59···O8xi0.932.583.390 (2)146
C60—H60···O60.932.423.282 (2)153
C75—H75···O12ix0.932.393.212 (2)147
C81—H81···O1iii0.932.443.306 (2)156

Symmetry codes: (i) x−1, y, z; (ii) −x, −y+1, −z+1; (iii) −x+2, −y+1, −z+1; (iv) −x+1, −y, −z+2; (v) x, y−1, z; (vi) −x+1, −y+2, −z+1; (vii) −x, −y+1, −z+2; (viii) x, y−1, z+1; (ix) x, y+1, z−1; (x) −x, −y, −z+2; (xi) −x+1, −y+1, −z+1; (xii) −x+2, −y+2, −z+1; (xiii) −x+1, −y+1, −z+2.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5015).

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