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The X-ray crystal structure of the title compound, [Zn(C2H5)(C24H40BN6)], or TptBu,MeZnEt [TptBu,Me is tris­(3-tert-butyl-5-methyl­pyrazol­yl)hydridoborate], reveals a distorted tetra­hedral geometry around the Zn atom. The Zn center is coordinated by three N atoms of the borate ligand and by one C atom of the ethyl group. The present structure and other tetra­hedral Tp zinc alkyl complexes are compared with similar Ttz ligands (Ttz is 1,2,4-triazolylborate), but no major differences in the structures are noted, and it can be assumed that variation of the substitution pattern of Tp or Ttz ligands has little or no influence on the geometry of alkylzinc complexes. Refinement of the structure is complicated by a combination of metric pseudosymmetry and twinning. The metrics of the structure could also be represented in a double-volume C-centered ortho­rhom­bic unit cell, and the structure is twinned by one of the ortho­rhom­bic symmetry operators not present in the actual structure. The twinning lies on the borderline between pseudomerohedral and nonmerohedral. The data were refined as being nonmerohedrally twinned, pseudomerohedrally twinned and untwinned. None of the approaches yielded results that were unambiguously better than any of the others: the best fit between structural model and data was observed using the nonmerohedral approach which also yielded the best structure quality indicators, but the data set is less than 80% complete due to rejected data. The pseudomerohedral and the untwinned structures are complete, but relatively large residual electron densities that are not close to the metal center are found with values up to three times higher than in the nonmerohedral approach.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270110024674/bm3097sup1.cif
Contains datablocks Inm, Ipm, Iunt, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270110024674/bm3097Inmsup2.hkl
Contains datablock Inm

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270110024674/bm3097Ipmsup3.hkl
Contains datablock Ipm

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270110024674/bm3097Iuntsup4.hkl
Contains datablock Iunt

CCDC references: 790623; 790624; 790625

Comment top

Tris(pyrazolyl)borate (Tp) ligands are known for their applications in modeling of enzymatic active sites (Pettinari, 2008). This is due to the fact that pyrazole rings roughly approximate the facial coordination of three histidines to a metal, and through the use of a third-position bulky substituent at the pyrazole ring, control of the coordination geometry is possible. We have been interested in the active-site modeling of the enzyme carbonic anhydrase which possesses an N3O coordination motif. In this regard, we have recently reported the synthesis and structure of TtztBu,MeZnEt [TtztBu,Me = tris(3-tbutyl-5-methyl-1,2,4-triazolyl)borate] (Kumar et al., 2010). The steric factors in TptBu,MeZnEt and TtztBu,MeZnEt are similar. However, the third N atom in the triazole ring makes the Ttz ligand a slightly weaker electron donor, as measured by comparison of carbonyl stretching vibrations in copper carbonyl complexes (Papish et al., 2008). These features motivated us to determine the crystal structure of TptBu,MeZnEt, (I), and to make structural comparisons between these two and other related compounds.

Refinement of the structure was complicated by a combination of metric pseudosymmetry and twinning. The structure was found to exhibit metric pseudosymmetry with a double-volume C-centered orthorhombic unit cell with the parameters a = 19.170, b = 58.906 and c = 9.805 Å generated by the transformation matrix (001/201/010). The unit-cell determination indicated that the crystal is twinned by one of the orthorhombic symmetry operations not present in the actual structure, specifically by a 180° rotation around the real c axis of the monoclinic cell. The twinning is such that it lies on the borderline between pseudomerohedral and nonmerohedral. Overlap of neighboring spots was, however, significant with many spots showing multiple consecutive overlaps in a `chain of pearls' fashion (Fig. 1), and many diffraction spots were thus automatically rejected by the integration program (SAINT; Bruker, 2009), leading to a data set that is less than 80% complete. In order to overcome these complications several approaches were tested for the refinement of the structure and the data were handled as being either nonmerohedrally twinned [denoted (Inm)], pseudomerohedrally twinned [denoted (Ipm)] or untwinned [denoted (Iunt)] (see Refinement section for details).

None of the approaches yielded results that were unambiguously better than any of the others: the best fit between structural model and data was observed for the case treated as a nonmerohedrally twinned, but the data set is less than 80% complete due to rejected data. All structure quality indicators, however, are best for this approach and residual electron denisties are low and located close to the two Zn atoms. In the (Ipm) and the (Iunt) structures relatively large residual electron densities that are not close to the metal center are found with values up to three times higher than in the nonmerohedral approach. Results for all three approaches are given in the crystal data, data collection and refinement tables and the CIF files, and are compared and discussed in more detail in the Refinement section.

All three approaches do, however, yield essentially the same results with no signifcant changes for any of the critical parameters such as unit-cell parameters, atom locations, displacement parameters, or bond lengths and angles. Data discussed in the following paragraph are based on the structure obtained using the nonmerohedrally twinned approach. The asymmetric unit is comprised of two crystallographically independent molecules which are similar in geometry with virtually identical bond lengths, angles and torsion angles. A displacement ellipsoid plot showing both molecules is given in Fig. 2. Fig. 3 shows a least-squares overlay of the two molecules. The molecules are packed in an alternate fashion in double layers parallel to the bc plane of the unit cell, with molecules of one type forming a two-molecule-thick layer parallel to the bc plane centered at x = 0 that alternate with a double layer of molecules of the other crystallographically independent kind centered at x = 1/2. The Zn ions are coordinated by three N atoms of the borate ligand and one C atom of the ethyl group. The geometries of the Zn ions in the two molecules (Zn1 and Zn2) are distorted tetrahedral with virtually identical angles around the Zn centers. N—Zn—C values for Zn1 are between 122.0 (1) and 128.8 (1), for Zn2 they are 121.0 (1)–128.90 (1). N—Zn—N angles for Zn1 are 88.2 (1)–94.0 (1) for Zn1 and 88.2 (1)–93.9 (1) for Zn2. The respective Zn—C bond distances in both molecules [1.999 (3) and 2.010 (3) Å] and the equivalent and Zn—N bonds [2.095 (3)–2.138 (3) Å for Zn1 vs 2.095 (3)–2.129 (3) Å for Zn2] are also very similar in both molecules. No hydrogen bonding or other significant directional interactions are present in the crystal structure.

As described in the introduction, we are interested in the steric and electronic influence that modification of a Tp or Ttz ligand has on the complex geometries and on the resulting complex properties. We have therefore compared the bond distances and angles of the title compound with those of previously known TpR,R'ZnR'' and TtzR,MeZnEt complexes. The Zn—C distances observed in the title compound are slightly longer than those observed in Tp(CF3)2)ZnEt [Zn—C = 1.959 (6) Å; Diaz et al., 2003], (TpPh)ZnMe [1.950 (4) Å; Alsfasser et al., 1993], (TptBu)ZnMe [1.971 (4) Å; Yoon & Parkin, 1991] and TpindZnMe [1.965 (5) Å; Chisholm et al., 2000]. The distances in the title compound are closer in value to those found in Ph(TptBu)ZnMe [1.994 (2) Å; Kisko et al., 2000], (TpMe2)ZnMe [1.981 (8) Å; Looney et al., 1995] and (TtztBu,Me)ZnEt [1.993 (5) Å] and (TtzPh,Me)ZnEt [1.983 (2) Å] (Kumar et al., 2010). The average Zn—N bond distances are within their relative standard deviations identical to those in the above TpR,R'ZnR'' and (TtzR,Me)ZnEt compounds (the average deviation is less than 0.08 Å) and the N—Zn—N and N—Zn—C angles (see above) are also virtually identical (within 3°). On the basis of these data, no major differences in the structures are noted, and it can be assumed that variation of the substitution pattern of Tp or Ttz ligands has little or no influence on the geometry of the complexes.

Related literature top

For related literature, see: Alsfasser et al. (1993); Bruker (2005, 2009); Chisholm et al. (2000); Diaz & Jin (2003); Kisko et al. (2000); Kumar et al. (2010); Looney et al. (1995); Papish et al. (2008); Pettinari (2008); Trofimenko et al. (1992); Yoon & Parkin (1991).

Experimental top

A solution of Tl(TptBu,Me) (0.210 g, 0.334 mmol; Trofimenko et al., 1992) in CH2Cl2 (20 ml) in a flask under N2 atmosphere was combined with Et2Zn (500 µl, 0.500 mmol, 1.0 M in hexane). The reaction mixture turned gray immediately and formation of a black precipitate was observed. After 4 h, the contents were filtered and the volatiles were removed from the filtrate under vacuum. A white solid, (TptBu,Me)ZnEt, was isolated and purified by recrystallization from a mixture of dichloromethane and hexane (1:1). The yield of the product was 0.155 g, 90%. Crystals of X-ray diffraction quality were grown by layering hexane onto the dichloromethane solution of the compound in air. 1H NMR (C6D6):δ 1.33 (q, 2H, ZnCH2CH3,3JH—H = 8.0 Hz), 1.46 [s, 27H, (CH3)3C], 2.00 (t, 3H, ZnCH2CH3,3JH—H = 8.0 Hz), 2.16 (s, 9H, CH3), 5.70 [s,3H, 4-H(pz)]; 13C NMR (C6D6): δ 8.06 (ZnCH2CH3), 13.18 (CH3), 14.82 (ZnCH2CH3), 31.33 [C(CH3)3], 32.20 [C(CH3)3], 103.37 (4-pz), 143.65 (5-pz), 163.52 (3-pz); IR (cm-1): 2551.58 (νB—H); CI—MS: m/z = 516.306454[M]+ (experimental), 516.309022 [M]+ (calculated); all peaks showed the expected isotopic pattern.

Refinement top

The structure was found to exhibit metric pseudosymmetry with a double-volume C-centered orthorhombic unit cell with the parameters a = 19.170, b = 58.906 and c = 9.805 Å, generated from the true cell by the transformation matrix (0 0 -1 / -2 0 -1 / 0 1 0). The unit-cell determination indicated that the crystal is twinned by one of the orthorhombic symmetry operations not present in the actual structure in a fashion that is on the borderline between pseudomerohedral and nonmerohedral twinning. Two orientation matrices found using CELL_NOW (Bruker, 2005) are related by a 180° rotation around the real c axis. Integration with both moieties gave a transformation matrix of (-0.99861 -0.01191 -0.95577 / 0.00145 -0.99999 0.00007 / -0.00289 -0.00239 0.99862). Overlap of neighboring spots was however significant, with many spots showing multiple consectutive overlaps in a `chain of pearls' fashion (Fig. 1) and were thus automatically rejected by the integration program as spots that `exceed the queue size' (SAINT; Bruker, 2009). Using the default SAINT parameters for treating twin overlaps resulted in 19535 diffraction spots (out of predicted 56901) to be rejected. Of the unrejected data 1260 (946 unique) do involve domain 1 only (mean I/σ = 14.9), 1227 (936 unique) involve domain 2 only (mean I/σ = 5.2) and 24922 (13489 unique) involve both domains (mean I/σ = 7.0). Two data points (both unique) involve three domains (mean I/σ = 32.4). Of the overlapping spots, 19819 are partial overlaps, 4672 major overlaps and 433 full overlaps. Attempts to collect data at a larger crystal-to-detector distance did not significantly lower the number of rejected reflections. Other crystals from the same batch of material showed the same type of twinning with the same spot overlap problems.

Refinement of the structure with this data set using the HKLF5 routine (Sheldrick, 2008) with the non-rejected spots proceeded smoothly with an R1 value of 0.0486 {R[F2 > 2σ(F2)]} and a twin fraction of 0.1289 (6), but the completeness of the data set out to a resolution of 0.75 Å (θ = 28.28°) does not exceed 80%. The resulting data set is reported as the `nonmerohderal' structure.

Changing the default twinning parameters used in SAINT for the `Queue Length', the `Separations Factor' or the `Maximum Range' did not lead to an improved data set. Variation of the Queue Length did not increase the number of reflections integrated. Increasing the value of the Separations Factor and the Maximum Range did result in fewer reflections being rejected. However, even with modest changes the overall R1 value increased to unacceptably high values indicating inclusion of many incorrectly integrated diffraction spots: for example, increasing the `Separations Factor' from 1.0 to 1.1 and the `Maximum Range' from 1.3 to 1.4 yielded a completeness of 91.5%, but at the cost of an increase in the value of R1 to 7.7%, a value that is even larger than that obtained when twinning was totally ignored (see below). All other structure quality indicators were worse than when twinning was ignored entirely.

As the twinning in the title compound is at the borderline between pseudomerohedral and nonmerohedral the data were also intergrated using the major domain only and treated as pseudomerohedrally twinned. A twin law (1 0 1 / 0 -1 0 / 0 0 -1) closely similar to the actual transformation matrix was used instead of the HKLF5 two-domain refinement: the R1value for this (Ipm) structure refined to 6.1%, the twin fraction to 0.0473 (6), with a 98% complete data set up to 28.8° in θ. Complete neglect of all twinning [i.e. refinement of the above structure without allowance for pseudomerohedral twinning, the (Iunt) structure] results in an R1value of 7.4%.

A comparison of the three refinement approaches showed that the best fit between structural model and data was observed for the data treated as nonmerohedrally twinned. R1 values are lowest and in the range expected based on the data Rint and Rσ values. The goodness of fit is in the normal range and the twinning ratio is as expected based on the intensities of the two domains. Probably most importantly, the residual electron densities are low and located close to the two Zn centers with 0.71 e- Å-3 (0.902 Å from Zn1) and 0.54 e- Å-3 (0.904 Å from Zn1). In the (Ipm) and the (Iunt) structures, however, relatively large residual electron densities are found remote from the metal centers: values are 1.69, 1.15 and 1.14 e- Å-3 for the (Ipm) case, and 2.16 and 1.38 for the (Iunt) structure. All other structrure quality indicators (R1 values, goodness of fit, SHELXL weighting schemes etc.) also indicate that the nonmerohedrally twinned treatment of the data is the most appropriate, even if the data are incomplete.

The structural model used in all refinements is identical. H atoms attached to C atoms were positioned geometrically and constrained to ride on their parent atoms, with C—H distances of 0.98 (CH3) or 0.95 Å (C—H), B—H distances of 1.00 Å and with Uiso(H) = 1.2 Ueq(B/C), except that Uiso(H) = 1.5 Ueq(C) for methyl H.

Computing details top

For all compounds, data collection: APEX2 (Bruker, 2009); cell refinement: APEX2 (Bruker, 2009); data reduction: APEX2 (Bruker, 2009); program(s) used to solve structure: SHELXTL (Bruker, 2003; Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Bruker, 2003; Sheldrick, 2008). Molecular graphics: CrystalMaker (CrystalMaker Software Ltd, 2008), Mercury (CCDC, 2009; Macrae et al., 2008) for Inm. Software used to prepare material for publication: SHELXTL (Bruker, 2003; Sheldrick, 2008), publCIF (Westrip, 2010) for Inm, Iunt; SHELXTL (Bruker, 2003; Sheldrick, 2008) , publCIF (Westrip, 2010) for Ipm.

Figures top
[Figure 1] Fig. 1. The main picture shows a representative diffraction pattern showing the `chain of pearl' overlap between the two twin domains. Inset: a three-dimensional intensity view of the section of the frame within the black box in the main picture.
[Figure 2] Fig. 2. Perspective view of the title compound with the atom-numbering scheme. The displacement ellipsoids are at the 50% probability level and H atoms are omitted for clarity.
[Figure 3] Fig. 3. Least-squares overlay of the two crystallographically independent molecules (shown in red and blue in the online version). The zinc, boron and methyl C atom of the ethyl moiety were used to calculate the overlay shown.
(Inm) Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II) top
Crystal data top
[Zn(C2H5)(C24H40BN6)]F(000) = 2224
Mr = 517.86Dx = 1.246 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 30.803 (8) ÅCell parameters from 2510 reflections
b = 9.796 (3) Åθ = 2.5–30.3°
c = 19.157 (5) ŵ = 0.91 mm1
β = 107.174 (4)°T = 100 K
V = 5523 (2) Å3Plate, colourless
Z = 80.40 × 0.36 × 0.06 mm
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
11153 independent reflections
Radiation source: sealed tube9218 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
ω scansθmax = 28.3°, θmin = 0.7°
Absorption correction: multi-scan
(TWINABS; Bruker, 2008)
h = 4136
Tmin = 0.591, Tmax = 0.746k = 013
26184 measured reflectionsl = 025
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H-atom parameters constrained
S = 1.09 w = 1/[σ^2^(Fo^2^) + (0.032P)^2^ + 7.3785P]
where P = (Fo^2^ + 2Fc^2^)/3
11153 reflections(Δ/σ)max = 0.001
640 parametersΔρmax = 0.71 e Å3
0 restraintsΔρmin = 0.48 e Å3
Crystal data top
[Zn(C2H5)(C24H40BN6)]V = 5523 (2) Å3
Mr = 517.86Z = 8
Monoclinic, P21/cMo Kα radiation
a = 30.803 (8) ŵ = 0.91 mm1
b = 9.796 (3) ÅT = 100 K
c = 19.157 (5) Å0.40 × 0.36 × 0.06 mm
β = 107.174 (4)°
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
11153 independent reflections
Absorption correction: multi-scan
(TWINABS; Bruker, 2008)
9218 reflections with I > 2σ(I)
Tmin = 0.591, Tmax = 0.746Rint = 0.034
26184 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0490 restraints
wR(F2) = 0.105H-atom parameters constrained
S = 1.09Δρmax = 0.71 e Å3
11153 reflectionsΔρmin = 0.48 e Å3
640 parameters
Special details top

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

Refinement. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > σ(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
B10.10904 (12)0.8880 (4)0.4439 (2)0.0124 (8)
H10.10150.86140.48940.015*
B20.38870 (12)0.1270 (4)0.33415 (19)0.0097 (7)
H20.39530.15200.38690.012*
C10.02600 (13)0.7057 (4)0.44369 (19)0.0206 (8)
H1A0.05040.65140.47630.031*
H1B0.00220.65240.43000.031*
H1C0.02150.78930.46880.031*
C20.03866 (12)0.7423 (3)0.37649 (19)0.0147 (7)
C30.01919 (12)0.7004 (3)0.30565 (18)0.0141 (7)
H30.00660.64310.28810.017*
C40.04504 (11)0.7591 (3)0.26480 (18)0.0130 (7)
C50.03889 (12)0.7409 (3)0.18346 (18)0.0147 (7)
C60.08441 (11)0.7115 (3)0.16981 (18)0.0159 (7)
H6A0.10570.78590.18990.024*
H6B0.08000.70410.11710.024*
H6C0.09680.62550.19360.024*
C70.01730 (12)0.8711 (3)0.14335 (18)0.0182 (8)
H7A0.01230.88620.15130.027*
H7B0.01330.86100.09090.027*
H7C0.03710.94930.16230.027*
C80.00643 (12)0.6206 (3)0.15436 (19)0.0195 (8)
H8A0.01980.53640.17920.029*
H8B0.00150.61100.10170.029*
H8C0.02270.63800.16370.029*
C90.08408 (12)1.1019 (3)0.54748 (18)0.0178 (8)
H9A0.05671.04530.53250.027*
H9B0.07761.18570.57060.027*
H9C0.10851.05120.58230.027*
C100.09857 (11)1.1377 (3)0.48192 (18)0.0137 (7)
C110.10561 (11)1.2653 (3)0.45643 (18)0.0147 (7)
H110.10171.35100.47700.018*
C120.11958 (11)1.2427 (3)0.39444 (18)0.0126 (7)
C130.13399 (12)1.3478 (3)0.34805 (18)0.0160 (7)
C140.10467 (13)1.3348 (4)0.26824 (19)0.0229 (8)
H14A0.10551.24030.25190.034*
H14B0.11661.39550.23760.034*
H14C0.07331.36040.26430.034*
C150.18433 (12)1.3257 (4)0.3548 (2)0.0225 (8)
H15A0.20271.34210.40540.034*
H15B0.19361.38920.32230.034*
H15C0.18891.23160.34100.034*
C160.12851 (13)1.4918 (3)0.3753 (2)0.0221 (8)
H16A0.09651.50780.37160.033*
H16B0.13851.55890.34540.033*
H16C0.14701.50070.42640.033*
C170.17949 (13)0.7436 (4)0.57627 (19)0.0218 (8)
H17A0.17190.82860.59710.033*
H17B0.20690.70370.61000.033*
H17C0.15420.67910.56860.033*
C180.18786 (12)0.7733 (3)0.50471 (18)0.0147 (7)
C190.22522 (12)0.7446 (4)0.4830 (2)0.0183 (8)
H190.25200.69910.51070.022*
C200.21642 (12)0.7953 (3)0.41170 (19)0.0142 (7)
C210.24609 (12)0.7875 (4)0.3614 (2)0.0204 (8)
C220.26026 (13)0.9314 (4)0.3458 (2)0.0285 (9)
H22A0.23310.98480.32130.043*
H22B0.28010.92570.31430.043*
H22C0.27660.97580.39190.043*
C230.22068 (14)0.7148 (4)0.2906 (2)0.0262 (9)
H23A0.21490.61990.30140.039*
H23B0.23910.71660.25680.039*
H23C0.19170.76130.26830.039*
C240.28880 (14)0.7053 (5)0.3989 (2)0.0355 (11)
H24A0.30640.75330.44310.053*
H24B0.30730.69500.36540.053*
H24C0.28010.61500.41210.053*
C250.15098 (12)1.0257 (3)0.21820 (17)0.0167 (7)
H25A0.17011.10780.23380.020*
H25B0.17130.95350.20940.020*
C260.11757 (14)1.0596 (4)0.14371 (19)0.0259 (9)
H26A0.10180.97620.12150.039*
H26B0.13421.09810.11190.039*
H26C0.09531.12620.15000.039*
C270.40956 (13)0.0932 (4)0.45978 (18)0.0220 (8)
H27A0.43820.04240.47390.033*
H27B0.41320.17820.48790.033*
H27C0.38560.03760.46980.033*
C280.39683 (11)0.1258 (3)0.38018 (18)0.0130 (7)
C290.39104 (11)0.2513 (3)0.34630 (19)0.0141 (7)
H290.39480.33820.36940.017*
C300.37869 (11)0.2259 (3)0.27173 (18)0.0128 (7)
C310.36605 (12)0.3301 (3)0.21022 (18)0.0134 (7)
C320.31575 (12)0.3071 (3)0.1667 (2)0.0211 (8)
H32A0.29640.32860.19770.032*
H32B0.30770.36670.12370.032*
H32C0.31120.21160.15100.032*
C330.39616 (13)0.3145 (3)0.16126 (19)0.0197 (8)
H33A0.39490.22000.14400.029*
H33B0.38570.37600.11930.029*
H33C0.42750.33740.18870.029*
C340.37093 (13)0.4743 (3)0.24200 (19)0.0192 (8)
H34A0.40260.49000.27080.029*
H34B0.36220.54090.20210.029*
H34C0.35120.48450.27350.029*
C350.31999 (13)0.2891 (4)0.3962 (2)0.0235 (9)
H35A0.32430.20440.42460.035*
H35B0.29360.33840.40210.035*
H35C0.34720.34630.41360.035*
C360.31217 (12)0.2557 (3)0.31679 (19)0.0151 (7)
C370.27627 (12)0.2902 (3)0.25854 (19)0.0165 (7)
H370.25040.34170.25990.020*
C380.28465 (11)0.2357 (3)0.19677 (19)0.0135 (7)
C390.25545 (11)0.2429 (3)0.11802 (19)0.0161 (7)
C400.23969 (13)0.0981 (4)0.0912 (2)0.0226 (8)
H40A0.26620.04130.09320.034*
H40B0.21980.10240.04070.034*
H40C0.22300.05830.12250.034*
C410.28112 (13)0.3086 (4)0.06967 (19)0.0207 (8)
H41A0.28870.40320.08530.031*
H41B0.26200.30760.01870.031*
H41C0.30910.25740.07400.031*
C420.21324 (13)0.3302 (4)0.1133 (2)0.0268 (9)
H42A0.19640.29030.14440.040*
H42B0.19380.33290.06260.040*
H42C0.22270.42320.12990.040*
C430.47376 (13)0.2989 (4)0.41911 (19)0.0221 (8)
H43A0.50210.35140.43380.033*
H43B0.47780.21330.44680.033*
H43C0.44930.35220.42910.033*
C440.46164 (12)0.2678 (3)0.33922 (19)0.0147 (7)
C450.48131 (12)0.3107 (3)0.28783 (18)0.0149 (7)
H450.50730.36760.29610.018*
C460.45629 (11)0.2557 (3)0.22097 (18)0.0114 (7)
C470.46406 (11)0.2750 (3)0.14721 (18)0.0133 (7)
C480.41874 (12)0.3039 (3)0.08872 (18)0.0176 (8)
H48A0.39750.22900.08780.026*
H48B0.42390.31170.04080.026*
H48C0.40590.38960.10030.026*
C490.48605 (12)0.1456 (3)0.12865 (18)0.0184 (8)
H49A0.51570.13180.16500.028*
H49B0.49020.15500.08010.028*
H49C0.46640.06700.12900.028*
C500.49600 (12)0.3960 (4)0.15076 (19)0.0198 (8)
H50A0.48200.47920.16270.030*
H50B0.50160.40720.10330.030*
H50C0.52480.37910.18850.030*
C510.35151 (12)0.0074 (3)0.06840 (17)0.0141 (7)
H51A0.33240.08980.06460.017*
H51B0.33170.06450.03910.017*
C520.38681 (12)0.0406 (4)0.02965 (19)0.0200 (8)
H52A0.40270.04320.02360.030*
H52B0.37170.07990.01840.030*
H52C0.40870.10630.05880.030*
N10.07412 (9)0.8236 (3)0.37771 (15)0.0121 (6)
N20.07824 (10)0.8365 (3)0.30840 (15)0.0124 (6)
N30.10774 (9)1.0444 (3)0.43714 (14)0.0119 (6)
N40.12043 (9)1.1077 (3)0.38183 (14)0.0123 (6)
N50.15723 (9)0.8378 (3)0.44915 (15)0.0120 (6)
N60.17460 (9)0.8516 (3)0.39090 (15)0.0126 (6)
N70.38859 (9)0.0301 (3)0.32718 (14)0.0104 (6)
N80.37768 (9)0.0905 (3)0.25958 (14)0.0118 (6)
N90.34176 (9)0.1836 (3)0.29166 (15)0.0113 (6)
N100.32491 (9)0.1696 (3)0.21670 (15)0.0130 (6)
N110.42514 (9)0.1887 (3)0.30460 (14)0.0108 (6)
N120.42220 (9)0.1797 (3)0.23139 (15)0.0109 (6)
Zn10.132356 (13)0.96547 (4)0.30485 (2)0.01207 (9)
Zn20.367891 (13)0.05372 (4)0.17312 (2)0.01172 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.0080 (19)0.0167 (18)0.0114 (17)0.0013 (14)0.0012 (16)0.0010 (13)
B20.0067 (18)0.0165 (17)0.0077 (15)0.0006 (14)0.0049 (15)0.0021 (13)
C10.019 (2)0.0278 (19)0.0168 (17)0.0095 (15)0.0087 (17)0.0020 (14)
C20.0142 (19)0.0134 (15)0.0191 (17)0.0034 (13)0.0089 (16)0.0027 (13)
C30.0081 (17)0.0185 (16)0.0160 (16)0.0028 (13)0.0039 (15)0.0003 (13)
C40.0119 (18)0.0136 (15)0.0136 (15)0.0036 (13)0.0040 (15)0.0004 (12)
C50.0153 (18)0.0160 (16)0.0120 (16)0.0005 (13)0.0029 (15)0.0018 (12)
C60.0143 (18)0.0184 (16)0.0168 (16)0.0022 (13)0.0073 (15)0.0009 (13)
C70.0163 (19)0.0214 (17)0.0166 (16)0.0047 (14)0.0043 (16)0.0021 (13)
C80.0164 (19)0.0225 (17)0.0169 (17)0.0004 (14)0.0009 (16)0.0030 (14)
C90.0185 (19)0.0213 (17)0.0159 (16)0.0020 (14)0.0086 (16)0.0035 (13)
C100.0093 (17)0.0189 (16)0.0125 (15)0.0016 (13)0.0026 (15)0.0031 (12)
C110.0113 (18)0.0146 (16)0.0170 (16)0.0006 (13)0.0025 (15)0.0018 (13)
C120.0052 (17)0.0157 (15)0.0141 (16)0.0020 (12)0.0012 (15)0.0018 (12)
C130.0177 (19)0.0153 (15)0.0153 (16)0.0017 (13)0.0053 (16)0.0031 (12)
C140.030 (2)0.0183 (17)0.0195 (17)0.0021 (15)0.0063 (18)0.0054 (14)
C150.019 (2)0.0199 (17)0.032 (2)0.0031 (14)0.0129 (18)0.0010 (15)
C160.023 (2)0.0152 (16)0.029 (2)0.0009 (14)0.0088 (18)0.0006 (14)
C170.021 (2)0.0307 (19)0.0132 (17)0.0056 (16)0.0042 (17)0.0072 (14)
C180.0133 (18)0.0158 (16)0.0127 (16)0.0004 (13)0.0000 (15)0.0028 (12)
C190.0106 (18)0.0226 (18)0.0215 (18)0.0014 (14)0.0046 (16)0.0061 (14)
C200.0102 (18)0.0145 (16)0.0180 (16)0.0019 (13)0.0045 (15)0.0001 (13)
C210.0114 (19)0.0286 (19)0.0248 (19)0.0042 (14)0.0111 (17)0.0100 (15)
C220.016 (2)0.036 (2)0.033 (2)0.0049 (16)0.0075 (19)0.0108 (17)
C230.034 (2)0.0244 (19)0.029 (2)0.0051 (17)0.024 (2)0.0040 (16)
C240.018 (2)0.055 (3)0.039 (2)0.0181 (19)0.016 (2)0.023 (2)
C250.0207 (19)0.0183 (16)0.0099 (15)0.0010 (14)0.0027 (15)0.0011 (12)
C260.035 (2)0.0235 (19)0.0194 (18)0.0000 (16)0.0082 (18)0.0057 (15)
C270.031 (2)0.0192 (17)0.0165 (17)0.0007 (15)0.0083 (18)0.0034 (13)
C280.0071 (16)0.0193 (16)0.0142 (16)0.0006 (13)0.0057 (15)0.0012 (12)
C290.0075 (17)0.0168 (16)0.0208 (17)0.0013 (13)0.0086 (15)0.0010 (13)
C300.0045 (16)0.0174 (16)0.0176 (16)0.0004 (12)0.0049 (15)0.0009 (13)
C310.0118 (18)0.0146 (15)0.0164 (16)0.0009 (13)0.0082 (15)0.0026 (12)
C320.018 (2)0.0186 (17)0.0261 (19)0.0009 (14)0.0054 (17)0.0034 (14)
C330.021 (2)0.0186 (17)0.0231 (18)0.0014 (14)0.0122 (17)0.0047 (14)
C340.0199 (19)0.0145 (16)0.0253 (18)0.0009 (14)0.0097 (17)0.0011 (13)
C350.024 (2)0.029 (2)0.0199 (18)0.0037 (16)0.0104 (18)0.0068 (15)
C360.0127 (18)0.0166 (16)0.0203 (17)0.0023 (13)0.0115 (16)0.0022 (13)
C370.0110 (18)0.0186 (17)0.0211 (17)0.0004 (13)0.0068 (16)0.0021 (13)
C380.0074 (17)0.0135 (15)0.0195 (17)0.0019 (12)0.0039 (15)0.0016 (13)
C390.0107 (17)0.0175 (15)0.0192 (16)0.0008 (13)0.0033 (16)0.0017 (13)
C400.0173 (19)0.0253 (18)0.0232 (18)0.0063 (15)0.0028 (17)0.0037 (15)
C410.018 (2)0.0238 (18)0.0170 (17)0.0012 (15)0.0008 (16)0.0011 (14)
C420.016 (2)0.034 (2)0.027 (2)0.0065 (16)0.0017 (18)0.0032 (16)
C430.019 (2)0.0298 (19)0.0139 (16)0.0085 (15)0.0010 (17)0.0058 (14)
C440.0110 (18)0.0154 (16)0.0183 (17)0.0015 (13)0.0052 (16)0.0017 (13)
C450.0111 (18)0.0165 (16)0.0187 (16)0.0037 (13)0.0070 (15)0.0001 (13)
C460.0096 (17)0.0116 (14)0.0152 (16)0.0009 (12)0.0070 (15)0.0008 (12)
C470.0106 (18)0.0175 (16)0.0132 (15)0.0028 (13)0.0055 (15)0.0007 (12)
C480.021 (2)0.0174 (16)0.0145 (16)0.0027 (14)0.0056 (16)0.0033 (13)
C490.020 (2)0.0216 (17)0.0145 (16)0.0055 (14)0.0070 (16)0.0009 (13)
C500.019 (2)0.0229 (18)0.0216 (18)0.0047 (15)0.0126 (17)0.0001 (14)
C510.0152 (18)0.0167 (15)0.0114 (15)0.0004 (13)0.0055 (15)0.0013 (12)
C520.020 (2)0.0218 (18)0.0175 (17)0.0032 (15)0.0049 (16)0.0041 (14)
N10.0111 (15)0.0155 (13)0.0112 (13)0.0003 (11)0.0057 (13)0.0018 (10)
N20.0122 (15)0.0134 (13)0.0119 (13)0.0010 (11)0.0039 (13)0.0011 (10)
N30.0095 (15)0.0149 (13)0.0123 (13)0.0011 (11)0.0047 (12)0.0005 (11)
N40.0107 (15)0.0149 (13)0.0116 (13)0.0004 (11)0.0038 (12)0.0033 (10)
N50.0094 (15)0.0148 (13)0.0121 (13)0.0016 (11)0.0038 (12)0.0003 (10)
N60.0098 (15)0.0157 (13)0.0132 (13)0.0004 (11)0.0046 (13)0.0016 (10)
N70.0073 (14)0.0152 (13)0.0109 (13)0.0006 (11)0.0059 (12)0.0006 (10)
N80.0072 (14)0.0157 (13)0.0119 (13)0.0005 (10)0.0020 (12)0.0024 (10)
N90.0102 (14)0.0139 (13)0.0121 (13)0.0011 (11)0.0069 (12)0.0017 (10)
N100.0103 (14)0.0167 (13)0.0100 (13)0.0016 (11)0.0001 (12)0.0025 (10)
N110.0108 (15)0.0138 (13)0.0095 (12)0.0005 (11)0.0053 (12)0.0012 (10)
N120.0096 (14)0.0156 (13)0.0106 (13)0.0003 (10)0.0078 (12)0.0010 (10)
Zn10.0119 (2)0.01399 (18)0.01058 (17)0.00052 (15)0.00380 (16)0.00174 (14)
Zn20.0116 (2)0.01404 (17)0.00984 (17)0.00066 (15)0.00370 (17)0.00173 (14)
Geometric parameters (Å, º) top
B1—N11.535 (4)C27—H27B0.9800
B1—N31.537 (4)C27—H27C0.9800
B1—N51.539 (5)C28—N71.350 (4)
B1—H11.0000C28—C291.378 (5)
B2—N111.523 (5)C29—C301.388 (5)
B2—N91.538 (4)C29—H290.9500
B2—N71.545 (4)C30—N81.345 (4)
B2—H21.0000C30—C311.520 (4)
C1—C21.495 (5)C31—C331.509 (5)
C1—H1A0.9800C31—C341.528 (4)
C1—H1B0.9800C31—C321.544 (5)
C1—H1C0.9800C32—H32A0.9800
C2—N11.346 (4)C32—H32B0.9800
C2—C31.374 (5)C32—H32C0.9800
C3—C41.394 (5)C33—H33A0.9800
C3—H30.9500C33—H33B0.9800
C4—N21.347 (4)C33—H33C0.9800
C4—C51.524 (4)C34—H34A0.9800
C5—C61.528 (5)C34—H34B0.9800
C5—C71.536 (4)C34—H34C0.9800
C5—C81.539 (5)C35—C361.504 (5)
C6—H6A0.9800C35—H35A0.9800
C6—H6B0.9800C35—H35B0.9800
C6—H6C0.9800C35—H35C0.9800
C7—H7A0.9800C36—N91.349 (4)
C7—H7B0.9800C36—C371.361 (5)
C7—H7C0.9800C37—C381.390 (5)
C8—H8A0.9800C37—H370.9500
C8—H8B0.9800C38—N101.350 (4)
C8—H8C0.9800C38—C391.513 (5)
C9—C101.493 (5)C39—C411.527 (5)
C9—H9A0.9800C39—C421.537 (5)
C9—H9B0.9800C39—C401.537 (5)
C9—H9C0.9800C40—H40A0.9800
C10—N31.340 (4)C40—H40B0.9800
C10—C111.382 (5)C40—H40C0.9800
C11—C121.395 (5)C41—H41A0.9800
C11—H110.9500C41—H41B0.9800
C12—N41.346 (4)C41—H41C0.9800
C12—C131.510 (5)C42—H42A0.9800
C13—C161.531 (5)C42—H42B0.9800
C13—C151.533 (5)C42—H42C0.9800
C13—C141.534 (5)C43—C441.495 (5)
C14—H14A0.9800C43—H43A0.9800
C14—H14B0.9800C43—H43B0.9800
C14—H14C0.9800C43—H43C0.9800
C15—H15A0.9800C44—N111.365 (4)
C15—H15B0.9800C44—C451.366 (5)
C15—H15C0.9800C45—C461.393 (4)
C16—H16A0.9800C45—H450.9500
C16—H16B0.9800C46—N121.350 (4)
C16—H16C0.9800C46—C471.513 (4)
C17—C181.496 (5)C47—C491.527 (5)
C17—H17A0.9800C47—C501.529 (5)
C17—H17B0.9800C47—C481.536 (4)
C17—H17C0.9800C48—H48A0.9800
C18—N51.352 (4)C48—H48B0.9800
C18—C191.364 (5)C48—H48C0.9800
C19—C201.402 (5)C49—H49A0.9800
C19—H190.9500C49—H49B0.9800
C20—N61.349 (4)C49—H49C0.9800
C20—C211.513 (5)C50—H50A0.9800
C21—C231.527 (5)C50—H50B0.9800
C21—C241.528 (5)C50—H50C0.9800
C21—C221.531 (5)C51—C521.522 (5)
C22—H22A0.9800C51—Zn22.010 (3)
C22—H22B0.9800C51—H51A0.9900
C22—H22C0.9800C51—H51B0.9900
C23—H23A0.9800C52—H52A0.9800
C23—H23B0.9800C52—H52B0.9800
C23—H23C0.9800C52—H52C0.9800
C24—H24A0.9800N1—N21.376 (4)
C24—H24B0.9800N2—Zn12.109 (3)
C24—H24C0.9800N3—N41.380 (4)
C25—C261.529 (5)N4—Zn12.138 (3)
C25—Zn11.999 (3)N5—N61.379 (4)
C25—H25A0.9900N6—Zn12.095 (3)
C25—H25B0.9900N7—N81.372 (4)
C26—H26A0.9800N8—Zn22.129 (3)
C26—H26B0.9800N9—N101.382 (4)
C26—H26C0.9800N10—Zn22.095 (3)
C27—C281.493 (5)N11—N121.381 (3)
C27—H27A0.9800N12—Zn22.113 (3)
N1—B1—N3110.2 (3)C33—C31—C32110.6 (3)
N1—B1—N5110.5 (3)C30—C31—C32107.9 (3)
N3—B1—N5109.0 (3)C34—C31—C32108.3 (3)
N1—B1—H1109.1C31—C32—H32A109.5
N3—B1—H1109.1C31—C32—H32B109.5
N5—B1—H1109.1H32A—C32—H32B109.5
N11—B2—N9109.9 (3)C31—C32—H32C109.5
N11—B2—N7110.2 (3)H32A—C32—H32C109.5
N9—B2—N7109.6 (3)H32B—C32—H32C109.5
N11—B2—H2109.0C31—C33—H33A109.5
N9—B2—H2109.0C31—C33—H33B109.5
N7—B2—H2109.0H33A—C33—H33B109.5
C2—C1—H1A109.5C31—C33—H33C109.5
C2—C1—H1B109.5H33A—C33—H33C109.5
H1A—C1—H1B109.5H33B—C33—H33C109.5
C2—C1—H1C109.5C31—C34—H34A109.5
H1A—C1—H1C109.5C31—C34—H34B109.5
H1B—C1—H1C109.5H34A—C34—H34B109.5
N1—C2—C3108.0 (3)C31—C34—H34C109.5
N1—C2—C1122.9 (3)H34A—C34—H34C109.5
C3—C2—C1129.1 (3)H34B—C34—H34C109.5
C2—C3—C4106.0 (3)C36—C35—H35A109.5
C2—C3—H3127.0C36—C35—H35B109.5
C4—C3—H3127.0H35A—C35—H35B109.5
N2—C4—C3109.8 (3)C36—C35—H35C109.5
N2—C4—C5122.8 (3)H35A—C35—H35C109.5
C3—C4—C5127.3 (3)H35B—C35—H35C109.5
C4—C5—C6110.7 (3)N9—C36—C37107.9 (3)
C4—C5—C7108.6 (3)N9—C36—C35123.5 (3)
C6—C5—C7110.8 (3)C37—C36—C35128.6 (3)
C4—C5—C8109.3 (3)C36—C37—C38107.0 (3)
C6—C5—C8109.0 (3)C36—C37—H37126.5
C7—C5—C8108.4 (3)C38—C37—H37126.5
C5—C6—H6A109.5N10—C38—C37109.2 (3)
C5—C6—H6B109.5N10—C38—C39122.0 (3)
H6A—C6—H6B109.5C37—C38—C39128.7 (3)
C5—C6—H6C109.5C38—C39—C41111.3 (3)
H6A—C6—H6C109.5C38—C39—C42109.2 (3)
H6B—C6—H6C109.5C41—C39—C42108.1 (3)
C5—C7—H7A109.5C38—C39—C40109.1 (3)
C5—C7—H7B109.5C41—C39—C40110.8 (3)
H7A—C7—H7B109.5C42—C39—C40108.4 (3)
C5—C7—H7C109.5C39—C40—H40A109.5
H7A—C7—H7C109.5C39—C40—H40B109.5
H7B—C7—H7C109.5H40A—C40—H40B109.5
C5—C8—H8A109.5C39—C40—H40C109.5
C5—C8—H8B109.5H40A—C40—H40C109.5
H8A—C8—H8B109.5H40B—C40—H40C109.5
C5—C8—H8C109.5C39—C41—H41A109.5
H8A—C8—H8C109.5C39—C41—H41B109.5
H8B—C8—H8C109.5H41A—C41—H41B109.5
C10—C9—H9A109.5C39—C41—H41C109.5
C10—C9—H9B109.5H41A—C41—H41C109.5
H9A—C9—H9B109.5H41B—C41—H41C109.5
C10—C9—H9C109.5C39—C42—H42A109.5
H9A—C9—H9C109.5C39—C42—H42B109.5
H9B—C9—H9C109.5H42A—C42—H42B109.5
N3—C10—C11107.8 (3)C39—C42—H42C109.5
N3—C10—C9123.3 (3)H42A—C42—H42C109.5
C11—C10—C9128.8 (3)H42B—C42—H42C109.5
C10—C11—C12106.1 (3)C44—C43—H43A109.5
C10—C11—H11126.9C44—C43—H43B109.5
C12—C11—H11126.9H43A—C43—H43B109.5
N4—C12—C11109.6 (3)C44—C43—H43C109.5
N4—C12—C13122.7 (3)H43A—C43—H43C109.5
C11—C12—C13127.7 (3)H43B—C43—H43C109.5
C12—C13—C16110.3 (3)N11—C44—C45107.5 (3)
C12—C13—C15108.7 (3)N11—C44—C43122.2 (3)
C16—C13—C15108.2 (3)C45—C44—C43130.2 (3)
C12—C13—C14109.9 (3)C44—C45—C46107.5 (3)
C16—C13—C14108.9 (3)C44—C45—H45126.2
C15—C13—C14110.8 (3)C46—C45—H45126.2
C13—C14—H14A109.5N12—C46—C45108.7 (3)
C13—C14—H14B109.5N12—C46—C47123.5 (3)
H14A—C14—H14B109.5C45—C46—C47127.8 (3)
C13—C14—H14C109.5C46—C47—C49108.5 (3)
H14A—C14—H14C109.5C46—C47—C50109.4 (3)
H14B—C14—H14C109.5C49—C47—C50109.3 (3)
C13—C15—H15A109.5C46—C47—C48110.1 (3)
C13—C15—H15B109.5C49—C47—C48110.7 (3)
H15A—C15—H15B109.5C50—C47—C48108.9 (3)
C13—C15—H15C109.5C47—C48—H48A109.5
H15A—C15—H15C109.5C47—C48—H48B109.5
H15B—C15—H15C109.5H48A—C48—H48B109.5
C13—C16—H16A109.5C47—C48—H48C109.5
C13—C16—H16B109.5H48A—C48—H48C109.5
H16A—C16—H16B109.5H48B—C48—H48C109.5
C13—C16—H16C109.5C47—C49—H49A109.5
H16A—C16—H16C109.5C47—C49—H49B109.5
H16B—C16—H16C109.5H49A—C49—H49B109.5
C18—C17—H17A109.5C47—C49—H49C109.5
C18—C17—H17B109.5H49A—C49—H49C109.5
H17A—C17—H17B109.5H49B—C49—H49C109.5
C18—C17—H17C109.5C47—C50—H50A109.5
H17A—C17—H17C109.5C47—C50—H50B109.5
H17B—C17—H17C109.5H50A—C50—H50B109.5
N5—C18—C19108.1 (3)C47—C50—H50C109.5
N5—C18—C17122.9 (3)H50A—C50—H50C109.5
C19—C18—C17129.0 (3)H50B—C50—H50C109.5
C18—C19—C20106.7 (3)C52—C51—Zn2123.1 (2)
C18—C19—H19126.7C52—C51—H51A106.6
C20—C19—H19126.7Zn2—C51—H51A106.6
N6—C20—C19109.0 (3)C52—C51—H51B106.6
N6—C20—C21122.4 (3)Zn2—C51—H51B106.6
C19—C20—C21128.5 (3)H51A—C51—H51B106.5
C20—C21—C23110.0 (3)C51—C52—H52A109.5
C20—C21—C24109.0 (3)C51—C52—H52B109.5
C23—C21—C24108.4 (3)H52A—C52—H52B109.5
C20—C21—C22109.8 (3)C51—C52—H52C109.5
C23—C21—C22110.9 (3)H52A—C52—H52C109.5
C24—C21—C22108.7 (3)H52B—C52—H52C109.5
C21—C22—H22A109.5C2—N1—N2110.1 (3)
C21—C22—H22B109.5C2—N1—B1128.6 (3)
H22A—C22—H22B109.5N2—N1—B1121.1 (3)
C21—C22—H22C109.5C4—N2—N1106.1 (3)
H22A—C22—H22C109.5C4—N2—Zn1141.3 (2)
H22B—C22—H22C109.5N1—N2—Zn1112.67 (19)
C21—C23—H23A109.5C10—N3—N4110.2 (3)
C21—C23—H23B109.5C10—N3—B1129.2 (3)
H23A—C23—H23B109.5N4—N3—B1120.4 (3)
C21—C23—H23C109.5C12—N4—N3106.2 (3)
H23A—C23—H23C109.5C12—N4—Zn1141.3 (2)
H23B—C23—H23C109.5N3—N4—Zn1112.46 (19)
C21—C24—H24A109.5C18—N5—N6109.6 (3)
C21—C24—H24B109.5C18—N5—B1129.5 (3)
H24A—C24—H24B109.5N6—N5—B1120.9 (3)
C21—C24—H24C109.5C20—N6—N5106.6 (3)
H24A—C24—H24C109.5C20—N6—Zn1140.1 (2)
H24B—C24—H24C109.5N5—N6—Zn1112.95 (19)
C26—C25—Zn1124.1 (3)C28—N7—N8110.5 (3)
C26—C25—H25A106.3C28—N7—B2129.2 (3)
Zn1—C25—H25A106.3N8—N7—B2120.3 (2)
C26—C25—H25B106.3C30—N8—N7106.0 (3)
Zn1—C25—H25B106.3C30—N8—Zn2141.2 (2)
H25A—C25—H25B106.4N7—N8—Zn2112.76 (18)
C25—C26—H26A109.5C36—N9—N10109.7 (3)
C25—C26—H26B109.5C36—N9—B2128.9 (3)
H26A—C26—H26B109.5N10—N9—B2121.3 (3)
C25—C26—H26C109.5C38—N10—N9106.1 (3)
H26A—C26—H26C109.5C38—N10—Zn2141.5 (2)
H26B—C26—H26C109.5N9—N10—Zn2112.3 (2)
C28—C27—H27A109.5C44—N11—N12109.1 (3)
C28—C27—H27B109.5C44—N11—B2129.5 (3)
H27A—C27—H27B109.5N12—N11—B2121.2 (3)
C28—C27—H27C109.5C46—N12—N11107.1 (3)
H27A—C27—H27C109.5C46—N12—Zn2140.7 (2)
H27B—C27—H27C109.5N11—N12—Zn2112.2 (2)
N7—C28—C29107.2 (3)C25—Zn1—N6123.14 (13)
N7—C28—C27123.7 (3)C25—Zn1—N2128.84 (12)
C29—C28—C27129.1 (3)N6—Zn1—N288.22 (11)
C28—C29—C30106.4 (3)C25—Zn1—N4122.04 (12)
C28—C29—H29126.8N6—Zn1—N489.85 (10)
C30—C29—H29126.8N2—Zn1—N493.99 (11)
N8—C30—C29109.9 (3)C51—Zn2—N10123.85 (12)
N8—C30—C31122.7 (3)C51—Zn2—N12128.86 (13)
C29—C30—C31127.3 (3)N10—Zn2—N1288.17 (11)
C33—C31—C30110.5 (3)C51—Zn2—N8121.00 (12)
C33—C31—C34109.6 (3)N10—Zn2—N890.60 (11)
C30—C31—C34109.8 (3)N12—Zn2—N893.92 (10)
N1—C2—C3—C40.7 (4)N3—B1—N5—N666.3 (3)
C1—C2—C3—C4177.4 (3)C19—C20—N6—N50.6 (3)
C2—C3—C4—N21.5 (4)C21—C20—N6—N5178.4 (3)
C2—C3—C4—C5177.6 (3)C19—C20—N6—Zn1172.9 (3)
N2—C4—C5—C645.9 (4)C21—C20—N6—Zn19.3 (5)
C3—C4—C5—C6133.2 (3)C18—N5—N6—C200.3 (3)
N2—C4—C5—C775.9 (4)B1—N5—N6—C20178.4 (3)
C3—C4—C5—C7105.0 (4)C18—N5—N6—Zn1174.9 (2)
N2—C4—C5—C8166.0 (3)B1—N5—N6—Zn17.0 (3)
C3—C4—C5—C813.1 (5)C29—C28—N7—N80.2 (4)
N3—C10—C11—C120.2 (4)C27—C28—N7—N8179.9 (3)
C9—C10—C11—C12178.9 (3)C29—C28—N7—B2177.8 (3)
C10—C11—C12—N40.9 (4)C27—C28—N7—B21.9 (6)
C10—C11—C12—C13176.6 (3)N11—B2—N7—C28118.0 (3)
N4—C12—C13—C16179.2 (3)N9—B2—N7—C28120.9 (3)
C11—C12—C13—C163.7 (5)N11—B2—N7—N864.2 (4)
N4—C12—C13—C1562.4 (4)N9—B2—N7—N856.9 (4)
C11—C12—C13—C15114.7 (4)C29—C30—N8—N71.2 (4)
N4—C12—C13—C1459.0 (4)C31—C30—N8—N7176.7 (3)
C11—C12—C13—C14123.8 (4)C29—C30—N8—Zn2175.2 (3)
N5—C18—C19—C200.5 (4)C31—C30—N8—Zn26.9 (6)
C17—C18—C19—C20179.1 (3)C28—N7—N8—C300.9 (4)
C18—C19—C20—N60.7 (4)B2—N7—N8—C30177.4 (3)
C18—C19—C20—C21178.3 (3)C28—N7—N8—Zn2176.7 (2)
N6—C20—C21—C2355.5 (4)B2—N7—N8—Zn25.1 (4)
C19—C20—C21—C23121.9 (4)C37—C36—N9—N100.6 (4)
N6—C20—C21—C24174.3 (3)C35—C36—N9—N10179.8 (3)
C19—C20—C21—C243.1 (5)C37—C36—N9—B2176.6 (3)
N6—C20—C21—C2266.8 (4)C35—C36—N9—B23.1 (5)
C19—C20—C21—C22115.9 (4)N11—B2—N9—C36119.5 (3)
N7—C28—C29—C300.6 (4)N7—B2—N9—C36119.2 (3)
C27—C28—C29—C30179.2 (4)N11—B2—N9—N1057.4 (4)
C28—C29—C30—N81.1 (4)N7—B2—N9—N1063.9 (4)
C28—C29—C30—C31176.7 (3)C37—C38—N10—N90.2 (3)
N8—C30—C31—C3358.7 (4)C39—C38—N10—N9179.8 (3)
C29—C30—C31—C33123.7 (4)C37—C38—N10—Zn2178.1 (3)
N8—C30—C31—C34179.7 (3)C39—C38—N10—Zn21.5 (5)
C29—C30—C31—C342.7 (5)C36—N9—N10—C380.5 (3)
N8—C30—C31—C3262.4 (4)B2—N9—N10—C38177.0 (3)
C29—C30—C31—C32115.2 (4)C36—N9—N10—Zn2178.4 (2)
N9—C36—C37—C380.5 (4)B2—N9—N10—Zn24.2 (3)
C35—C36—C37—C38179.9 (3)C45—C44—N11—N121.0 (4)
C36—C37—C38—N100.2 (4)C43—C44—N11—N12179.2 (3)
C36—C37—C38—C39179.4 (3)C45—C44—N11—B2173.2 (3)
N10—C38—C39—C4158.3 (4)C43—C44—N11—B25.0 (5)
C37—C38—C39—C41122.2 (4)N9—B2—N11—C44118.5 (3)
N10—C38—C39—C42177.4 (3)N7—B2—N11—C44120.5 (3)
C37—C38—C39—C423.0 (5)N9—B2—N11—N1255.1 (4)
N10—C38—C39—C4064.3 (4)N7—B2—N11—N1265.9 (4)
C37—C38—C39—C40115.3 (4)C45—C46—N12—N111.1 (3)
N11—C44—C45—C460.3 (4)C47—C46—N12—N11178.5 (3)
C43—C44—C45—C46178.3 (3)C45—C46—N12—Zn2178.1 (3)
C44—C45—C46—N120.5 (4)C47—C46—N12—Zn22.3 (5)
C44—C45—C46—C47179.1 (3)C44—N11—N12—C461.3 (3)
N12—C46—C47—C4976.8 (4)B2—N11—N12—C46173.4 (3)
C45—C46—C47—C49103.7 (4)C44—N11—N12—Zn2178.1 (2)
N12—C46—C47—C50164.1 (3)B2—N11—N12—Zn27.1 (3)
C45—C46—C47—C5015.5 (5)C26—C25—Zn1—N6156.1 (3)
N12—C46—C47—C4844.5 (4)C26—C25—Zn1—N237.6 (3)
C45—C46—C47—C48135.1 (3)C26—C25—Zn1—N490.0 (3)
C3—C2—N1—N20.3 (4)C20—N6—Zn1—C250.4 (4)
C1—C2—N1—N2178.5 (3)N5—N6—Zn1—C25171.6 (2)
C3—C2—N1—B1175.1 (3)C20—N6—Zn1—N2136.4 (3)
C1—C2—N1—B13.1 (5)N5—N6—Zn1—N251.6 (2)
N3—B1—N1—C2120.4 (4)C20—N6—Zn1—N4129.6 (3)
N5—B1—N1—C2119.1 (4)N5—N6—Zn1—N442.4 (2)
N3—B1—N1—N264.6 (4)C4—N2—Zn1—C253.6 (4)
N5—B1—N1—N255.9 (4)N1—N2—Zn1—C25176.6 (2)
C3—C4—N2—N11.7 (3)C4—N2—Zn1—N6129.0 (4)
C5—C4—N2—N1177.5 (3)N1—N2—Zn1—N650.7 (2)
C3—C4—N2—Zn1178.6 (3)C4—N2—Zn1—N4141.3 (3)
C5—C4—N2—Zn12.2 (5)N1—N2—Zn1—N439.0 (2)
C2—N1—N2—C41.2 (3)C12—N4—Zn1—C252.7 (4)
B1—N1—N2—C4174.6 (3)N3—N4—Zn1—C25179.75 (19)
C2—N1—N2—Zn1178.9 (2)C12—N4—Zn1—N6132.8 (4)
B1—N1—N2—Zn15.3 (3)N3—N4—Zn1—N650.2 (2)
C11—C10—N3—N40.5 (4)C12—N4—Zn1—N2139.0 (3)
C9—C10—N3—N4179.7 (3)N3—N4—Zn1—N238.0 (2)
C11—C10—N3—B1174.6 (3)C52—C51—Zn2—N10155.4 (2)
C9—C10—N3—B14.6 (5)C52—C51—Zn2—N1236.0 (3)
N1—B1—N3—C10119.9 (4)C52—C51—Zn2—N889.9 (3)
N5—B1—N3—C10118.8 (4)C38—N10—Zn2—C515.7 (4)
N1—B1—N3—N465.4 (4)N9—N10—Zn2—C51172.44 (19)
N5—B1—N3—N455.9 (4)C38—N10—Zn2—N12131.5 (4)
C11—C12—N4—N31.1 (3)N9—N10—Zn2—N1250.3 (2)
C13—C12—N4—N3176.5 (3)C38—N10—Zn2—N8134.6 (4)
C11—C12—N4—Zn1176.0 (3)N9—N10—Zn2—N843.6 (2)
C13—C12—N4—Zn16.4 (5)C46—N12—Zn2—C515.0 (4)
C10—N3—N4—C121.0 (3)N11—N12—Zn2—C51174.20 (19)
B1—N3—N4—C12174.6 (3)C46—N12—Zn2—N10128.6 (3)
C10—N3—N4—Zn1177.1 (2)N11—N12—Zn2—N1052.2 (2)
B1—N3—N4—Zn17.3 (3)C46—N12—Zn2—N8140.9 (3)
C19—C18—N5—N60.1 (4)N11—N12—Zn2—N838.3 (2)
C17—C18—N5—N6179.5 (3)C30—N8—Zn2—C513.9 (4)
C19—C18—N5—B1177.7 (3)N7—N8—Zn2—C51179.9 (2)
C17—C18—N5—B12.7 (5)C30—N8—Zn2—N10134.9 (4)
N1—B1—N5—C18122.8 (3)N7—N8—Zn2—N1048.9 (2)
N3—B1—N5—C18116.0 (3)C30—N8—Zn2—N12136.9 (4)
N1—B1—N5—N654.9 (4)N7—N8—Zn2—N1239.3 (2)
(Ipm) Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II) top
Crystal data top
[Zn(C2H5)(C24H40BN6)]F(000) = 2224
Mr = 517.86Dx = 1.243 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 30.830 (4) ÅCell parameters from 9681 reflections
b = 9.8047 (12) Åθ = 2.4–31.0°
c = 19.170 (2) ŵ = 0.91 mm1
β = 107.2112 (18)°T = 100 K
V = 5535.2 (12) Å3Plate, colourless
Z = 80.40 × 0.36 × 0.06 mm
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
13453 independent reflections
Radiation source: sealed tube11426 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.038
ω scansθmax = 28.3°, θmin = 1.1°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 3341
Tmin = 0.606, Tmax = 0.746k = 1313
37325 measured reflectionsl = 2525
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)] = 0.061Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.147H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0114P)2 + 33.3251P]
where P = (Fo2 + 2Fc2)/3
13453 reflections(Δ/σ)max < 0.001
640 parametersΔρmax = 1.69 e Å3
0 restraintsΔρmin = 0.76 e Å3
Crystal data top
[Zn(C2H5)(C24H40BN6)]V = 5535.2 (12) Å3
Mr = 517.86Z = 8
Monoclinic, P21/cMo Kα radiation
a = 30.830 (4) ŵ = 0.91 mm1
b = 9.8047 (12) ÅT = 100 K
c = 19.170 (2) Å0.40 × 0.36 × 0.06 mm
β = 107.2112 (18)°
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
13453 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
11426 reflections with I > 2σ(I)
Tmin = 0.606, Tmax = 0.746Rint = 0.038
37325 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0610 restraints
wR(F2) = 0.147H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0114P)2 + 33.3251P]
where P = (Fo2 + 2Fc2)/3
13453 reflectionsΔρmax = 1.69 e Å3
640 parametersΔρmin = 0.76 e Å3
Special details top

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
B10.10915 (14)0.8880 (4)0.4440 (2)0.0122 (8)
H10.10170.86140.48950.015*
B20.38868 (14)0.1265 (4)0.3348 (2)0.0121 (8)
H20.39540.15130.38750.015*
C10.02598 (14)0.7054 (5)0.4440 (2)0.0219 (9)
H1A0.05050.65200.47690.033*
H1B0.00200.65130.43030.033*
H1C0.02120.78890.46880.033*
C20.03872 (13)0.7422 (4)0.3766 (2)0.0165 (8)
C30.01919 (13)0.7003 (4)0.3054 (2)0.0158 (7)
H30.00660.64310.28770.019*
C40.04513 (12)0.7593 (4)0.2646 (2)0.0133 (7)
C50.03850 (13)0.7411 (4)0.1830 (2)0.0158 (7)
C60.08421 (13)0.7117 (4)0.1697 (2)0.0169 (8)
H6A0.10480.78890.18710.025*
H6B0.07960.69850.11730.025*
H6C0.09750.62900.19620.025*
C70.01717 (14)0.8709 (4)0.1431 (2)0.0195 (8)
H7A0.01250.88610.15090.029*
H7B0.01330.86090.09080.029*
H7C0.03710.94880.16220.029*
C80.00636 (14)0.6207 (4)0.1544 (2)0.0209 (8)
H8A0.01920.53780.18110.031*
H8B0.00260.60780.10220.031*
H8C0.02320.63970.16150.031*
C90.08425 (15)1.1014 (4)0.5473 (2)0.0204 (8)
H9A0.05771.04140.53260.031*
H9B0.07651.18460.56920.031*
H9C0.10911.05420.58310.031*
C100.09869 (13)1.1376 (4)0.4821 (2)0.0144 (7)
C110.10597 (13)1.2648 (4)0.4566 (2)0.0163 (8)
H110.10251.35050.47740.020*
C120.11939 (12)1.2426 (4)0.3947 (2)0.0134 (7)
C130.13382 (13)1.3477 (4)0.3476 (2)0.0167 (8)
C140.10494 (16)1.3344 (4)0.2678 (2)0.0235 (9)
H14A0.10601.24000.25160.035*
H14B0.11681.39540.23740.035*
H14C0.07341.35910.26340.035*
C150.18442 (14)1.3259 (4)0.3548 (3)0.0234 (9)
H15A0.20251.34060.40570.035*
H15B0.19391.39070.32320.035*
H15C0.18911.23260.34020.035*
C160.12876 (15)1.4921 (4)0.3757 (2)0.0208 (8)
H16A0.09731.50600.37600.031*
H16B0.13651.55970.34370.031*
H16C0.14921.50240.42540.031*
C170.17950 (15)0.7435 (5)0.5763 (2)0.0234 (9)
H17A0.17360.82890.59850.035*
H17B0.20630.69890.60890.035*
H17C0.15320.68300.56830.035*
C180.18770 (13)0.7734 (4)0.5050 (2)0.0166 (8)
C190.22534 (13)0.7453 (4)0.4827 (2)0.0181 (8)
H190.25230.70090.51040.022*
C200.21608 (13)0.7944 (4)0.4121 (2)0.0155 (7)
C210.24586 (14)0.7872 (4)0.3614 (2)0.0218 (9)
C220.26036 (16)0.9313 (5)0.3458 (3)0.0289 (10)
H22A0.23340.98530.32160.043*
H22B0.28000.92520.31400.043*
H22C0.27700.97530.39190.043*
C230.22065 (16)0.7149 (5)0.2905 (3)0.0268 (10)
H23A0.21330.62150.30140.040*
H23B0.23990.71250.25800.040*
H23C0.19250.76430.26660.040*
C240.28859 (16)0.7052 (6)0.3987 (3)0.0363 (12)
H24A0.30570.75170.44370.055*
H24B0.30750.69740.36580.055*
H24C0.27990.61390.41070.055*
C250.15095 (14)1.0251 (4)0.2180 (2)0.0178 (8)
H25A0.17031.10680.23340.021*
H25B0.17090.95250.20890.021*
C260.11739 (16)1.0597 (5)0.1438 (2)0.0258 (9)
H26A0.10160.97660.12150.039*
H26B0.13391.09850.11190.039*
H26C0.09521.12620.15040.039*
C270.40993 (16)0.0927 (4)0.4599 (2)0.0224 (9)
H27A0.43840.04100.47370.034*
H27B0.41390.17750.48810.034*
H27C0.38590.03810.47010.034*
C280.39707 (13)0.1255 (4)0.3804 (2)0.0154 (7)
C290.39143 (13)0.2511 (4)0.3463 (2)0.0161 (7)
H290.39540.33770.36950.019*
C300.37888 (12)0.2264 (4)0.2715 (2)0.0140 (7)
C310.36579 (14)0.3297 (4)0.2107 (2)0.0164 (8)
C320.31573 (14)0.3066 (4)0.1668 (2)0.0235 (9)
H32A0.29620.32820.19750.035*
H32B0.30780.36600.12370.035*
H32C0.31130.21110.15130.035*
C330.39644 (15)0.3141 (4)0.1614 (2)0.0209 (8)
H33A0.39550.21950.14460.031*
H33B0.38580.37490.11910.031*
H33C0.42770.33810.18880.031*
C340.37084 (15)0.4754 (4)0.2417 (2)0.0223 (9)
H34A0.40220.48990.27200.033*
H34B0.36330.54110.20140.033*
H34C0.35020.48790.27150.033*
C350.32025 (15)0.2888 (5)0.3961 (2)0.0246 (9)
H35A0.32540.20410.42450.037*
H35B0.29370.33590.40250.037*
H35C0.34700.34770.41300.037*
C360.31219 (13)0.2563 (4)0.3172 (2)0.0163 (8)
C370.27593 (14)0.2899 (4)0.2584 (2)0.0181 (8)
H370.24980.34050.25940.022*
C380.28479 (13)0.2355 (4)0.1970 (2)0.0164 (8)
C390.25522 (13)0.2432 (4)0.1183 (2)0.0185 (8)
C400.23974 (15)0.0986 (4)0.0914 (2)0.0239 (9)
H40A0.26640.04190.09430.036*
H40B0.22030.10260.04070.036*
H40C0.22260.05900.12220.036*
C410.28123 (15)0.3081 (4)0.0698 (2)0.0218 (9)
H41A0.28860.40290.08490.033*
H41B0.26240.30580.01880.033*
H41C0.30930.25700.07490.033*
C420.21318 (15)0.3301 (5)0.1132 (3)0.0291 (10)
H42A0.19620.29010.14400.044*
H42B0.19380.33300.06250.044*
H42C0.22260.42300.13000.044*
C430.47376 (15)0.2988 (5)0.4188 (2)0.0227 (9)
H43A0.50150.35410.43270.034*
H43B0.47900.21360.44670.034*
H43C0.44900.34950.42930.034*
C440.46119 (13)0.2673 (4)0.3391 (2)0.0159 (7)
C450.48138 (14)0.3104 (4)0.2878 (2)0.0168 (8)
H450.50760.36640.29620.020*
C460.45597 (12)0.2558 (4)0.2212 (2)0.0128 (7)
C470.46377 (13)0.2750 (4)0.1475 (2)0.0148 (7)
C480.41875 (14)0.3035 (4)0.0889 (2)0.0174 (8)
H48A0.39760.22830.08770.026*
H48B0.42410.31160.04120.026*
H48C0.40570.38870.10040.026*
C490.48597 (14)0.1451 (4)0.1289 (2)0.0188 (8)
H49A0.51530.13040.16570.028*
H49B0.49060.15520.08070.028*
H49C0.46610.06670.12830.028*
C500.49583 (14)0.3957 (4)0.1507 (2)0.0199 (8)
H50A0.48260.47830.16500.030*
H50B0.50020.40940.10260.030*
H50C0.52520.37680.18670.030*
C510.35140 (13)0.0071 (4)0.0690 (2)0.0154 (7)
H51A0.33230.08950.06530.018*
H51B0.33150.06460.03980.018*
C520.38671 (14)0.0406 (4)0.0294 (2)0.0202 (8)
H52A0.40280.04290.02360.030*
H52B0.37140.07900.01880.030*
H52C0.40850.10710.05810.030*
N10.07416 (11)0.8235 (3)0.37747 (17)0.0130 (6)
N20.07820 (11)0.8363 (3)0.30836 (17)0.0135 (6)
N30.10780 (10)1.0444 (3)0.43703 (17)0.0134 (6)
N40.12036 (10)1.1068 (3)0.38171 (17)0.0134 (6)
N50.15731 (11)0.8374 (3)0.44899 (17)0.0137 (6)
N60.17462 (11)0.8519 (3)0.39089 (17)0.0137 (6)
N70.38866 (11)0.0302 (3)0.32734 (17)0.0128 (6)
N80.37763 (11)0.0904 (3)0.25954 (17)0.0137 (6)
N90.34166 (11)0.1835 (3)0.29208 (17)0.0129 (6)
N100.32505 (11)0.1698 (3)0.21716 (17)0.0141 (6)
N110.42532 (10)0.1884 (3)0.30429 (17)0.0119 (6)
N120.42219 (11)0.1794 (3)0.23178 (17)0.0128 (6)
Zn10.132352 (15)0.96558 (4)0.30485 (2)0.01270 (10)
Zn20.367862 (15)0.05383 (4)0.17327 (2)0.01217 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.012 (2)0.0138 (18)0.0111 (19)0.0005 (15)0.0039 (15)0.0011 (15)
B20.0119 (19)0.0139 (18)0.0124 (19)0.0004 (15)0.0062 (15)0.0012 (15)
C10.019 (2)0.027 (2)0.022 (2)0.0091 (17)0.0094 (17)0.0017 (17)
C20.0137 (19)0.0123 (17)0.024 (2)0.0004 (14)0.0057 (15)0.0016 (15)
C30.0117 (18)0.0173 (18)0.0171 (19)0.0019 (14)0.0022 (14)0.0006 (14)
C40.0119 (18)0.0131 (16)0.0148 (18)0.0034 (14)0.0039 (14)0.0005 (13)
C50.0141 (18)0.0145 (17)0.0168 (19)0.0023 (14)0.0017 (14)0.0008 (14)
C60.0169 (19)0.0175 (18)0.0156 (18)0.0042 (15)0.0034 (15)0.0021 (14)
C70.019 (2)0.0198 (19)0.018 (2)0.0063 (16)0.0026 (16)0.0022 (15)
C80.020 (2)0.021 (2)0.018 (2)0.0020 (16)0.0012 (16)0.0027 (16)
C90.024 (2)0.0189 (19)0.018 (2)0.0004 (16)0.0072 (16)0.0021 (15)
C100.0122 (18)0.0170 (18)0.0114 (17)0.0027 (14)0.0003 (14)0.0020 (14)
C110.0131 (18)0.0149 (18)0.0185 (19)0.0001 (14)0.0006 (14)0.0007 (14)
C120.0085 (17)0.0133 (17)0.0149 (18)0.0009 (13)0.0019 (13)0.0003 (13)
C130.0149 (19)0.0107 (16)0.024 (2)0.0014 (14)0.0048 (15)0.0024 (14)
C140.032 (2)0.0179 (19)0.019 (2)0.0019 (17)0.0057 (18)0.0045 (15)
C150.019 (2)0.0155 (19)0.036 (3)0.0026 (16)0.0089 (18)0.0003 (17)
C160.023 (2)0.0178 (19)0.022 (2)0.0002 (16)0.0076 (17)0.0008 (16)
C170.024 (2)0.030 (2)0.0152 (19)0.0072 (18)0.0044 (16)0.0077 (17)
C180.0137 (19)0.0165 (18)0.0165 (19)0.0002 (14)0.0001 (14)0.0019 (14)
C190.0094 (18)0.024 (2)0.0186 (19)0.0007 (15)0.0007 (14)0.0050 (16)
C200.0078 (17)0.0151 (17)0.022 (2)0.0021 (13)0.0017 (14)0.0005 (14)
C210.0129 (19)0.026 (2)0.028 (2)0.0034 (16)0.0081 (16)0.0096 (17)
C220.020 (2)0.032 (2)0.035 (3)0.0064 (18)0.0082 (19)0.010 (2)
C230.030 (2)0.027 (2)0.031 (2)0.0054 (19)0.020 (2)0.0039 (18)
C240.020 (2)0.052 (3)0.041 (3)0.016 (2)0.016 (2)0.023 (2)
C250.020 (2)0.0179 (18)0.0162 (19)0.0007 (15)0.0067 (15)0.0014 (15)
C260.030 (2)0.024 (2)0.023 (2)0.0000 (18)0.0081 (18)0.0040 (17)
C270.031 (2)0.0187 (19)0.016 (2)0.0012 (17)0.0048 (17)0.0021 (15)
C280.0127 (18)0.0165 (18)0.0187 (19)0.0001 (14)0.0073 (15)0.0040 (14)
C290.0146 (18)0.0154 (17)0.0201 (19)0.0018 (14)0.0078 (15)0.0007 (15)
C300.0077 (17)0.0158 (17)0.0197 (19)0.0009 (13)0.0059 (14)0.0007 (14)
C310.0178 (19)0.0161 (18)0.0166 (19)0.0018 (15)0.0070 (15)0.0019 (14)
C320.019 (2)0.0182 (19)0.030 (2)0.0013 (16)0.0023 (17)0.0037 (17)
C330.023 (2)0.0190 (19)0.023 (2)0.0005 (16)0.0109 (17)0.0046 (16)
C340.024 (2)0.0147 (18)0.028 (2)0.0018 (16)0.0065 (18)0.0015 (16)
C350.021 (2)0.029 (2)0.025 (2)0.0033 (17)0.0080 (17)0.0065 (18)
C360.0144 (19)0.0168 (18)0.0209 (19)0.0014 (15)0.0100 (15)0.0028 (15)
C370.0130 (19)0.0217 (19)0.020 (2)0.0008 (15)0.0059 (15)0.0013 (15)
C380.0111 (18)0.0162 (18)0.0208 (19)0.0014 (14)0.0029 (15)0.0016 (15)
C390.0130 (19)0.0192 (18)0.021 (2)0.0002 (15)0.0008 (15)0.0041 (15)
C400.021 (2)0.024 (2)0.023 (2)0.0050 (17)0.0009 (17)0.0050 (17)
C410.021 (2)0.021 (2)0.020 (2)0.0012 (16)0.0006 (16)0.0005 (16)
C420.015 (2)0.035 (3)0.032 (3)0.0077 (18)0.0003 (18)0.003 (2)
C430.019 (2)0.029 (2)0.018 (2)0.0087 (17)0.0021 (16)0.0047 (17)
C440.0159 (19)0.0152 (17)0.0162 (19)0.0008 (14)0.0039 (15)0.0007 (14)
C450.0147 (19)0.0178 (18)0.0182 (19)0.0014 (15)0.0052 (15)0.0015 (15)
C460.0113 (17)0.0121 (16)0.0148 (18)0.0003 (13)0.0035 (14)0.0008 (13)
C470.0136 (18)0.0167 (18)0.0139 (18)0.0019 (14)0.0035 (14)0.0021 (14)
C480.020 (2)0.0150 (17)0.0197 (19)0.0031 (15)0.0093 (16)0.0027 (14)
C490.019 (2)0.0195 (19)0.019 (2)0.0048 (15)0.0065 (16)0.0003 (15)
C500.020 (2)0.022 (2)0.021 (2)0.0034 (16)0.0113 (16)0.0015 (16)
C510.0166 (19)0.0161 (17)0.0129 (18)0.0008 (14)0.0034 (14)0.0027 (14)
C520.024 (2)0.021 (2)0.0165 (19)0.0017 (16)0.0078 (16)0.0037 (15)
N10.0113 (15)0.0134 (14)0.0141 (15)0.0008 (12)0.0033 (12)0.0006 (12)
N20.0153 (16)0.0138 (14)0.0101 (15)0.0002 (12)0.0018 (12)0.0002 (11)
N30.0105 (15)0.0157 (15)0.0137 (15)0.0008 (12)0.0029 (12)0.0004 (12)
N40.0095 (15)0.0148 (15)0.0140 (15)0.0010 (12)0.0005 (12)0.0018 (12)
N50.0137 (16)0.0142 (15)0.0127 (15)0.0007 (12)0.0033 (12)0.0007 (12)
N60.0121 (16)0.0150 (15)0.0137 (15)0.0006 (12)0.0035 (12)0.0019 (12)
N70.0108 (15)0.0139 (15)0.0140 (15)0.0003 (12)0.0040 (12)0.0014 (12)
N80.0117 (15)0.0165 (15)0.0135 (15)0.0001 (12)0.0044 (12)0.0025 (12)
N90.0138 (16)0.0136 (14)0.0117 (15)0.0008 (12)0.0044 (12)0.0009 (11)
N100.0114 (15)0.0162 (15)0.0143 (15)0.0008 (12)0.0031 (12)0.0029 (12)
N110.0098 (15)0.0135 (14)0.0120 (15)0.0002 (11)0.0025 (12)0.0000 (11)
N120.0114 (15)0.0129 (14)0.0137 (15)0.0001 (11)0.0032 (12)0.0018 (11)
Zn10.0128 (2)0.0128 (2)0.0124 (2)0.00046 (16)0.00362 (16)0.00226 (15)
Zn20.0127 (2)0.0129 (2)0.0107 (2)0.00057 (16)0.00308 (16)0.00201 (15)
Geometric parameters (Å, º) top
B1—N31.539 (5)C27—H27B0.9800
B1—N51.541 (5)C27—H27C0.9800
B1—N11.541 (5)C28—N71.348 (5)
B1—H11.0000C28—C291.380 (5)
B2—N111.542 (5)C29—C301.391 (5)
B2—N71.543 (5)C29—H290.9500
B2—N91.543 (5)C30—N81.352 (5)
B2—H21.0000C30—C311.506 (5)
C1—C21.502 (6)C31—C331.530 (5)
C1—H1A0.9800C31—C341.537 (5)
C1—H1B0.9800C31—C321.540 (6)
C1—H1C0.9800C32—H32A0.9800
C2—N11.348 (5)C32—H32B0.9800
C2—C31.381 (5)C32—H32C0.9800
C3—C41.398 (5)C33—H33A0.9800
C3—H30.9500C33—H33B0.9800
C4—N21.344 (5)C33—H33C0.9800
C4—C51.528 (5)C34—H34A0.9800
C5—C71.529 (5)C34—H34B0.9800
C5—C61.532 (5)C34—H34C0.9800
C5—C81.535 (5)C35—C361.492 (6)
C6—H6A0.9800C35—H35A0.9800
C6—H6B0.9800C35—H35B0.9800
C6—H6C0.9800C35—H35C0.9800
C7—H7A0.9800C36—N91.352 (5)
C7—H7B0.9800C36—C371.373 (6)
C7—H7C0.9800C37—C381.391 (5)
C8—H8A0.9800C37—H370.9500
C8—H8B0.9800C38—N101.349 (5)
C8—H8C0.9800C38—C391.516 (5)
C9—C101.488 (5)C39—C421.530 (6)
C9—H9A0.9800C39—C411.533 (6)
C9—H9B0.9800C39—C401.536 (6)
C9—H9C0.9800C40—H40A0.9800
C10—N31.343 (5)C40—H40B0.9800
C10—C111.382 (5)C40—H40C0.9800
C11—C121.384 (5)C41—H41A0.9800
C11—H110.9500C41—H41B0.9800
C12—N41.356 (5)C41—H41C0.9800
C12—C131.522 (5)C42—H42A0.9800
C13—C141.530 (6)C42—H42B0.9800
C13—C151.539 (6)C42—H42C0.9800
C13—C161.540 (5)C43—C441.494 (5)
C14—H14A0.9800C43—H43A0.9800
C14—H14B0.9800C43—H43B0.9800
C14—H14C0.9800C43—H43C0.9800
C15—H15A0.9800C44—N111.353 (5)
C15—H15B0.9800C44—C451.376 (5)
C15—H15C0.9800C45—C461.392 (5)
C16—H16A0.9800C45—H450.9500
C16—H16B0.9800C46—N121.346 (5)
C16—H16C0.9800C46—C471.514 (5)
C17—C181.490 (6)C47—C481.530 (5)
C17—H17A0.9800C47—C501.532 (5)
C17—H17B0.9800C47—C491.537 (5)
C17—H17C0.9800C48—H48A0.9800
C18—N51.353 (5)C48—H48B0.9800
C18—C191.378 (6)C48—H48C0.9800
C19—C201.386 (5)C49—H49A0.9800
C19—H190.9500C49—H49B0.9800
C20—N61.345 (5)C49—H49C0.9800
C20—C211.523 (6)C50—H50A0.9800
C21—C231.526 (6)C50—H50B0.9800
C21—C241.528 (6)C50—H50C0.9800
C21—C221.538 (6)C51—C521.535 (5)
C22—H22A0.9800C51—Zn22.003 (4)
C22—H22B0.9800C51—H51A0.9900
C22—H22C0.9800C51—H51B0.9900
C23—H23A0.9800C52—H52A0.9800
C23—H23B0.9800C52—H52B0.9800
C23—H23C0.9800C52—H52C0.9800
C24—H24A0.9800N1—N21.373 (4)
C24—H24B0.9800N2—Zn12.113 (3)
C24—H24C0.9800N3—N41.375 (4)
C25—C261.529 (6)N4—Zn12.133 (3)
C25—Zn12.002 (4)N5—N61.377 (4)
C25—H25A0.9900N6—Zn12.095 (3)
C25—H25B0.9900N7—N81.375 (4)
C26—H26A0.9800N8—Zn22.128 (3)
C26—H26B0.9800N9—N101.381 (4)
C26—H26C0.9800N10—Zn22.098 (3)
C27—C281.492 (6)N11—N121.367 (4)
C27—H27A0.9800N12—Zn22.114 (3)
N3—B1—N5109.1 (3)C30—C31—C32108.7 (3)
N3—B1—N1110.0 (3)C33—C31—C32110.5 (3)
N5—B1—N1110.2 (3)C34—C31—C32108.6 (3)
N3—B1—H1109.2C31—C32—H32A109.5
N5—B1—H1109.2C31—C32—H32B109.5
N1—B1—H1109.2H32A—C32—H32B109.5
N11—B2—N7109.7 (3)C31—C32—H32C109.5
N11—B2—N9109.5 (3)H32A—C32—H32C109.5
N7—B2—N9109.7 (3)H32B—C32—H32C109.5
N11—B2—H2109.3C31—C33—H33A109.5
N7—B2—H2109.3C31—C33—H33B109.5
N9—B2—H2109.3H33A—C33—H33B109.5
C2—C1—H1A109.5C31—C33—H33C109.5
C2—C1—H1B109.5H33A—C33—H33C109.5
H1A—C1—H1B109.5H33B—C33—H33C109.5
C2—C1—H1C109.5C31—C34—H34A109.5
H1A—C1—H1C109.5C31—C34—H34B109.5
H1B—C1—H1C109.5H34A—C34—H34B109.5
N1—C2—C3107.7 (3)C31—C34—H34C109.5
N1—C2—C1123.3 (4)H34A—C34—H34C109.5
C3—C2—C1129.1 (4)H34B—C34—H34C109.5
C2—C3—C4105.9 (3)C36—C35—H35A109.5
C2—C3—H3127.0C36—C35—H35B109.5
C4—C3—H3127.0H35A—C35—H35B109.5
N2—C4—C3109.7 (3)C36—C35—H35C109.5
N2—C4—C5123.5 (3)H35A—C35—H35C109.5
C3—C4—C5126.8 (3)H35B—C35—H35C109.5
C4—C5—C7108.8 (3)N9—C36—C37107.7 (3)
C4—C5—C6110.0 (3)N9—C36—C35123.1 (4)
C7—C5—C6110.7 (3)C37—C36—C35129.2 (4)
C4—C5—C8109.5 (3)C36—C37—C38106.7 (4)
C7—C5—C8108.9 (3)C36—C37—H37126.7
C6—C5—C8108.9 (3)C38—C37—H37126.7
C5—C6—H6A109.5N10—C38—C37109.6 (3)
C5—C6—H6B109.5N10—C38—C39122.7 (3)
H6A—C6—H6B109.5C37—C38—C39127.7 (4)
C5—C6—H6C109.5C38—C39—C42109.8 (3)
H6A—C6—H6C109.5C38—C39—C41110.8 (3)
H6B—C6—H6C109.5C42—C39—C41108.4 (4)
C5—C7—H7A109.5C38—C39—C40108.8 (3)
C5—C7—H7B109.5C42—C39—C40108.6 (3)
H7A—C7—H7B109.5C41—C39—C40110.3 (3)
C5—C7—H7C109.5C39—C40—H40A109.5
H7A—C7—H7C109.5C39—C40—H40B109.5
H7B—C7—H7C109.5H40A—C40—H40B109.5
C5—C8—H8A109.5C39—C40—H40C109.5
C5—C8—H8B109.5H40A—C40—H40C109.5
H8A—C8—H8B109.5H40B—C40—H40C109.5
C5—C8—H8C109.5C39—C41—H41A109.5
H8A—C8—H8C109.5C39—C41—H41B109.5
H8B—C8—H8C109.5H41A—C41—H41B109.5
C10—C9—H9A109.5C39—C41—H41C109.5
C10—C9—H9B109.5H41A—C41—H41C109.5
H9A—C9—H9B109.5H41B—C41—H41C109.5
C10—C9—H9C109.5C39—C42—H42A109.5
H9A—C9—H9C109.5C39—C42—H42B109.5
H9B—C9—H9C109.5H42A—C42—H42B109.5
N3—C10—C11107.4 (3)C39—C42—H42C109.5
N3—C10—C9123.4 (3)H42A—C42—H42C109.5
C11—C10—C9129.2 (4)H42B—C42—H42C109.5
C10—C11—C12106.4 (3)C44—C43—H43A109.5
C10—C11—H11126.8C44—C43—H43B109.5
C12—C11—H11126.8H43A—C43—H43B109.5
N4—C12—C11109.9 (3)C44—C43—H43C109.5
N4—C12—C13121.9 (3)H43A—C43—H43C109.5
C11—C12—C13128.1 (3)H43B—C43—H43C109.5
C12—C13—C14110.5 (3)N11—C44—C45107.5 (3)
C12—C13—C15108.6 (3)N11—C44—C43123.3 (3)
C14—C13—C15110.7 (4)C45—C44—C43129.2 (4)
C12—C13—C16109.6 (3)C44—C45—C46106.7 (3)
C14—C13—C16109.9 (3)C44—C45—H45126.7
C15—C13—C16107.5 (3)C46—C45—H45126.7
C13—C14—H14A109.5N12—C46—C45109.0 (3)
C13—C14—H14B109.5N12—C46—C47123.6 (3)
H14A—C14—H14B109.5C45—C46—C47127.4 (3)
C13—C14—H14C109.5C46—C47—C48110.3 (3)
H14A—C14—H14C109.5C46—C47—C50109.7 (3)
H14B—C14—H14C109.5C48—C47—C50108.9 (3)
C13—C15—H15A109.5C46—C47—C49108.5 (3)
C13—C15—H15B109.5C48—C47—C49110.5 (3)
H15A—C15—H15B109.5C50—C47—C49108.9 (3)
C13—C15—H15C109.5C47—C48—H48A109.5
H15A—C15—H15C109.5C47—C48—H48B109.5
H15B—C15—H15C109.5H48A—C48—H48B109.5
C13—C16—H16A109.5C47—C48—H48C109.5
C13—C16—H16B109.5H48A—C48—H48C109.5
H16A—C16—H16B109.5H48B—C48—H48C109.5
C13—C16—H16C109.5C47—C49—H49A109.5
H16A—C16—H16C109.5C47—C49—H49B109.5
H16B—C16—H16C109.5H49A—C49—H49B109.5
C18—C17—H17A109.5C47—C49—H49C109.5
C18—C17—H17B109.5H49A—C49—H49C109.5
H17A—C17—H17B109.5H49B—C49—H49C109.5
C18—C17—H17C109.5C47—C50—H50A109.5
H17A—C17—H17C109.5C47—C50—H50B109.5
H17B—C17—H17C109.5H50A—C50—H50B109.5
N5—C18—C19107.2 (3)C47—C50—H50C109.5
N5—C18—C17123.6 (4)H50A—C50—H50C109.5
C19—C18—C17129.2 (4)H50B—C50—H50C109.5
C18—C19—C20106.5 (3)C52—C51—Zn2123.4 (3)
C18—C19—H19126.7C52—C51—H51A106.5
C20—C19—H19126.7Zn2—C51—H51A106.5
N6—C20—C19110.1 (3)C52—C51—H51B106.5
N6—C20—C21121.7 (3)Zn2—C51—H51B106.5
C19—C20—C21128.2 (4)H51A—C51—H51B106.5
C20—C21—C23110.2 (3)C51—C52—H52A109.5
C20—C21—C24108.9 (3)C51—C52—H52B109.5
C23—C21—C24108.3 (4)H52A—C52—H52B109.5
C20—C21—C22110.3 (4)C51—C52—H52C109.5
C23—C21—C22110.8 (4)H52A—C52—H52C109.5
C24—C21—C22108.3 (4)H52B—C52—H52C109.5
C21—C22—H22A109.5C2—N1—N2110.3 (3)
C21—C22—H22B109.5C2—N1—B1128.3 (3)
H22A—C22—H22B109.5N2—N1—B1121.3 (3)
C21—C22—H22C109.5C4—N2—N1106.4 (3)
H22A—C22—H22C109.5C4—N2—Zn1141.1 (3)
H22B—C22—H22C109.5N1—N2—Zn1112.6 (2)
C21—C23—H23A109.5C10—N3—N4110.7 (3)
C21—C23—H23B109.5C10—N3—B1128.8 (3)
H23A—C23—H23B109.5N4—N3—B1120.2 (3)
C21—C23—H23C109.5C12—N4—N3105.5 (3)
H23A—C23—H23C109.5C12—N4—Zn1141.5 (3)
H23B—C23—H23C109.5N3—N4—Zn1113.0 (2)
C21—C24—H24A109.5C18—N5—N6110.3 (3)
C21—C24—H24B109.5C18—N5—B1128.8 (3)
H24A—C24—H24B109.5N6—N5—B1120.9 (3)
C21—C24—H24C109.5C20—N6—N5105.9 (3)
H24A—C24—H24C109.5C20—N6—Zn1140.8 (3)
H24B—C24—H24C109.5N5—N6—Zn1113.1 (2)
C26—C25—Zn1123.9 (3)C28—N7—N8110.7 (3)
C26—C25—H25A106.4C28—N7—B2128.7 (3)
Zn1—C25—H25A106.4N8—N7—B2120.5 (3)
C26—C25—H25B106.4C30—N8—N7106.0 (3)
Zn1—C25—H25B106.4C30—N8—Zn2141.0 (3)
H25A—C25—H25B106.4N7—N8—Zn2112.8 (2)
C25—C26—H26A109.5C36—N9—N10109.9 (3)
C25—C26—H26B109.5C36—N9—B2128.8 (3)
H26A—C26—H26B109.5N10—N9—B2121.2 (3)
C25—C26—H26C109.5C38—N10—N9106.2 (3)
H26A—C26—H26C109.5C38—N10—Zn2141.1 (3)
H26B—C26—H26C109.5N9—N10—Zn2112.7 (2)
C28—C27—H27A109.5C44—N11—N12109.8 (3)
C28—C27—H27B109.5C44—N11—B2128.5 (3)
H27A—C27—H27B109.5N12—N11—B2121.4 (3)
C28—C27—H27C109.5C46—N12—N11107.0 (3)
H27A—C27—H27C109.5C46—N12—Zn2140.4 (3)
H27B—C27—H27C109.5N11—N12—Zn2112.5 (2)
N7—C28—C29107.0 (3)C25—Zn1—N6123.07 (15)
N7—C28—C27123.7 (4)C25—Zn1—N2128.67 (15)
C29—C28—C27129.3 (4)N6—Zn1—N288.23 (12)
C28—C29—C30106.9 (3)C25—Zn1—N4122.43 (14)
C28—C29—H29126.6N6—Zn1—N489.77 (12)
C30—C29—H29126.6N2—Zn1—N493.86 (12)
N8—C30—C29109.4 (3)C51—Zn2—N10123.95 (14)
N8—C30—C31123.0 (3)C51—Zn2—N12129.08 (14)
C29—C30—C31127.5 (3)N10—Zn2—N1288.00 (12)
C30—C31—C33109.8 (3)C51—Zn2—N8120.89 (14)
C30—C31—C34110.7 (3)N10—Zn2—N890.55 (12)
C33—C31—C34108.7 (3)N12—Zn2—N893.84 (12)
N1—C2—C3—C40.7 (4)N1—B1—N5—N655.2 (4)
C1—C2—C3—C4177.4 (4)C19—C20—N6—N50.7 (4)
C2—C3—C4—N21.5 (4)C21—C20—N6—N5178.6 (3)
C2—C3—C4—C5178.0 (4)C19—C20—N6—Zn1172.7 (3)
N2—C4—C5—C775.4 (4)C21—C20—N6—Zn18.1 (6)
C3—C4—C5—C7105.2 (4)C18—N5—N6—C200.6 (4)
N2—C4—C5—C646.0 (5)B1—N5—N6—C20178.1 (3)
C3—C4—C5—C6133.4 (4)C18—N5—N6—Zn1174.8 (2)
N2—C4—C5—C8165.6 (3)B1—N5—N6—Zn16.4 (4)
C3—C4—C5—C813.8 (5)C29—C28—N7—N80.1 (4)
N3—C10—C11—C120.4 (4)C27—C28—N7—N8180.0 (4)
C9—C10—C11—C12179.4 (4)C29—C28—N7—B2178.0 (4)
C10—C11—C12—N40.2 (4)C27—C28—N7—B22.1 (6)
C10—C11—C12—C13176.8 (4)N11—B2—N7—C28118.4 (4)
N4—C12—C13—C1458.5 (5)N9—B2—N7—C28121.3 (4)
C11—C12—C13—C14124.8 (4)N11—B2—N7—N863.9 (4)
N4—C12—C13—C1563.0 (5)N9—B2—N7—N856.4 (4)
C11—C12—C13—C15113.7 (4)C29—C30—N8—N71.1 (4)
N4—C12—C13—C16179.8 (3)C31—C30—N8—N7175.9 (3)
C11—C12—C13—C163.5 (5)C29—C30—N8—Zn2174.7 (3)
N5—C18—C19—C200.1 (5)C31—C30—N8—Zn28.4 (6)
C17—C18—C19—C20179.7 (4)C28—N7—N8—C300.7 (4)
C18—C19—C20—N60.5 (5)B2—N7—N8—C30177.5 (3)
C18—C19—C20—C21178.7 (4)C28—N7—N8—Zn2176.5 (2)
N6—C20—C21—C2356.3 (5)B2—N7—N8—Zn25.4 (4)
C19—C20—C21—C23122.8 (4)C37—C36—N9—N100.3 (4)
N6—C20—C21—C24175.0 (4)C35—C36—N9—N10179.9 (4)
C19—C20—C21—C244.1 (6)C37—C36—N9—B2177.1 (4)
N6—C20—C21—C2266.3 (5)C35—C36—N9—B23.4 (6)
C19—C20—C21—C22114.6 (5)N11—B2—N9—C36119.6 (4)
N7—C28—C29—C300.7 (4)N7—B2—N9—C36119.9 (4)
C27—C28—C29—C30179.3 (4)N11—B2—N9—N1056.8 (4)
C28—C29—C30—N81.2 (4)N7—B2—N9—N1063.6 (4)
C28—C29—C30—C31175.6 (4)C37—C38—N10—N90.1 (4)
N8—C30—C31—C3359.9 (5)C39—C38—N10—N9179.5 (3)
C29—C30—C31—C33123.7 (4)C37—C38—N10—Zn2177.7 (3)
N8—C30—C31—C34179.9 (3)C39—C38—N10—Zn21.7 (7)
C29—C30—C31—C343.7 (6)C36—N9—N10—C380.1 (4)
N8—C30—C31—C3261.0 (5)B2—N9—N10—C38177.2 (3)
C29—C30—C31—C32115.4 (4)C36—N9—N10—Zn2178.6 (2)
N9—C36—C37—C380.4 (4)B2—N9—N10—Zn24.3 (4)
C35—C36—C37—C38179.9 (4)C45—C44—N11—N120.2 (4)
C36—C37—C38—N100.3 (5)C43—C44—N11—N12179.3 (4)
C36—C37—C38—C39179.6 (4)C45—C44—N11—B2173.4 (3)
N10—C38—C39—C42177.3 (4)C43—C44—N11—B25.7 (6)
C37—C38—C39—C423.4 (6)N7—B2—N11—C44121.4 (4)
N10—C38—C39—C4157.5 (5)N9—B2—N11—C44118.2 (4)
C37—C38—C39—C41123.2 (4)N7—B2—N11—N1265.6 (4)
N10—C38—C39—C4063.9 (5)N9—B2—N11—N1254.8 (4)
C37—C38—C39—C40115.4 (5)C45—C46—N12—N111.6 (4)
N11—C44—C45—C460.7 (4)C47—C46—N12—N11178.8 (3)
C43—C44—C45—C46178.3 (4)C45—C46—N12—Zn2178.1 (3)
C44—C45—C46—N121.5 (4)C47—C46—N12—Zn21.5 (6)
C44—C45—C46—C47179.0 (4)C44—N11—N12—C461.2 (4)
N12—C46—C47—C4844.8 (5)B2—N11—N12—C46173.0 (3)
C45—C46—C47—C48135.8 (4)C44—N11—N12—Zn2178.6 (2)
N12—C46—C47—C50164.7 (3)B2—N11—N12—Zn27.2 (4)
C45—C46—C47—C5015.9 (5)C26—C25—Zn1—N6156.6 (3)
N12—C46—C47—C4976.5 (4)C26—C25—Zn1—N238.3 (4)
C45—C46—C47—C49103.0 (4)C26—C25—Zn1—N489.4 (4)
C3—C2—N1—N20.2 (4)C20—N6—Zn1—C250.9 (5)
C1—C2—N1—N2178.5 (4)N5—N6—Zn1—C25172.1 (2)
C3—C2—N1—B1175.2 (3)C20—N6—Zn1—N2135.6 (4)
C1—C2—N1—B13.1 (6)N5—N6—Zn1—N251.3 (2)
N3—B1—N1—C2120.5 (4)C20—N6—Zn1—N4130.5 (4)
N5—B1—N1—C2119.2 (4)N5—N6—Zn1—N442.5 (2)
N3—B1—N1—N264.5 (4)C4—N2—Zn1—C253.2 (5)
N5—B1—N1—N255.8 (4)N1—N2—Zn1—C25176.8 (2)
C3—C4—N2—N11.6 (4)C4—N2—Zn1—N6129.2 (4)
C5—C4—N2—N1177.9 (3)N1—N2—Zn1—N650.8 (2)
C3—C4—N2—Zn1178.5 (3)C4—N2—Zn1—N4141.2 (4)
C5—C4—N2—Zn12.1 (6)N1—N2—Zn1—N438.9 (2)
C2—N1—N2—C41.2 (4)C12—N4—Zn1—C252.6 (5)
B1—N1—N2—C4174.6 (3)N3—N4—Zn1—C25179.8 (2)
C2—N1—N2—Zn1178.9 (2)C12—N4—Zn1—N6132.7 (4)
B1—N1—N2—Zn15.3 (4)N3—N4—Zn1—N650.1 (2)
C11—C10—N3—N40.8 (4)C12—N4—Zn1—N2139.1 (4)
C9—C10—N3—N4179.9 (3)N3—N4—Zn1—N238.1 (2)
C11—C10—N3—B1174.2 (4)C52—C51—Zn2—N10155.3 (3)
C9—C10—N3—B14.9 (6)C52—C51—Zn2—N1235.8 (4)
N5—B1—N3—C10118.8 (4)C52—C51—Zn2—N890.1 (3)
N1—B1—N3—C10120.2 (4)C38—N10—Zn2—C515.6 (5)
N5—B1—N3—N455.8 (4)N9—N10—Zn2—C51172.1 (2)
N1—B1—N3—N465.2 (4)C38—N10—Zn2—N12131.8 (4)
C11—C12—N4—N30.7 (4)N9—N10—Zn2—N1250.5 (2)
C13—C12—N4—N3176.6 (3)C38—N10—Zn2—N8134.3 (4)
C11—C12—N4—Zn1176.6 (3)N9—N10—Zn2—N843.3 (2)
C13—C12—N4—Zn16.1 (6)C46—N12—Zn2—C515.7 (5)
C10—N3—N4—C120.9 (4)N11—N12—Zn2—C51174.0 (2)
B1—N3—N4—C12174.6 (3)C46—N12—Zn2—N10128.1 (4)
C10—N3—N4—Zn1177.3 (2)N11—N12—Zn2—N1052.2 (2)
B1—N3—N4—Zn17.2 (4)C46—N12—Zn2—N8141.5 (4)
C19—C18—N5—N60.3 (4)N11—N12—Zn2—N838.2 (2)
C17—C18—N5—N6179.3 (4)C30—N8—Zn2—C514.5 (5)
C19—C18—N5—B1178.3 (4)N7—N8—Zn2—C51179.9 (2)
C17—C18—N5—B12.0 (6)C30—N8—Zn2—N10135.6 (4)
N3—B1—N5—C18115.8 (4)N7—N8—Zn2—N1048.9 (2)
N1—B1—N5—C18123.3 (4)C30—N8—Zn2—N12136.4 (4)
N3—B1—N5—N665.7 (4)N7—N8—Zn2—N1239.2 (2)
(Iunt) Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II) top
Crystal data top
[Zn(C2H5)(C24H40BN6)]F(000) = 2224
Mr = 517.86Dx = 1.243 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 30.830 (4) ÅCell parameters from 9681 reflections
b = 9.8047 (12) Åθ = 2.4–31.0°
c = 19.170 (2) ŵ = 0.91 mm1
β = 107.2112 (18)°T = 100 K
V = 5535.2 (12) Å3Plate, colourless
Z = 80.40 × 0.36 × 0.06 mm
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
13453 independent reflections
Radiation source: sealed tube11426 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
ω scansθmax = 28.3°, θmin = 1.4°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 3341
Tmin = 0.606, Tmax = 0.746k = 1313
36280 measured reflectionsl = 2525
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)] = 0.074Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.186H-atom parameters constrained
S = 1.25 w = 1/[σ^2^(Fo^2^) + (0.P)^2^ + 43.5858P]
where P = (Fo^2^ + 2Fc^2^)/3
13453 reflections(Δ/σ)max = 0.001
639 parametersΔρmax = 2.16 e Å3
0 restraintsΔρmin = 0.89 e Å3
Crystal data top
[Zn(C2H5)(C24H40BN6)]V = 5535.2 (12) Å3
Mr = 517.86Z = 8
Monoclinic, P21/cMo Kα radiation
a = 30.830 (4) ŵ = 0.91 mm1
b = 9.8047 (12) ÅT = 100 K
c = 19.170 (2) Å0.40 × 0.36 × 0.06 mm
β = 107.2112 (18)°
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
13453 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
11426 reflections with I > 2σ(I)
Tmin = 0.606, Tmax = 0.746Rint = 0.037
36280 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0740 restraints
wR(F2) = 0.186H-atom parameters constrained
S = 1.25 w = 1/[σ^2^(Fo^2^) + (0.P)^2^ + 43.5858P]
where P = (Fo^2^ + 2Fc^2^)/3
13453 reflectionsΔρmax = 2.16 e Å3
639 parametersΔρmin = 0.89 e Å3
Special details top

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

Refinement. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > σ(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
B10.10911 (17)0.8879 (5)0.4439 (3)0.0120 (9)
H10.10160.86130.48940.014*
B20.38871 (17)0.1263 (5)0.3349 (3)0.0115 (9)
H20.39540.15120.38760.014*
C10.02604 (18)0.7053 (6)0.4439 (3)0.0216 (10)
H1A0.05100.65500.47760.032*
H1B0.00130.64830.43030.032*
H1C0.02000.78870.46770.032*
C20.03879 (16)0.7422 (5)0.3766 (3)0.0160 (9)
C30.01915 (16)0.7000 (5)0.3055 (2)0.0154 (9)
H30.00660.64260.28790.019*
C40.04515 (15)0.7597 (5)0.2647 (2)0.0129 (8)
C50.03838 (16)0.7420 (5)0.1830 (3)0.0160 (9)
C60.08415 (16)0.7113 (5)0.1698 (3)0.0171 (9)
H6A0.10510.78740.18790.026*
H6B0.07960.69940.11740.026*
H6C0.09700.62770.19570.026*
C70.01702 (17)0.8706 (5)0.1431 (3)0.0194 (10)
H7A0.01230.88680.15180.029*
H7B0.01240.85950.09060.029*
H7C0.03720.94840.16120.029*
C80.00635 (18)0.6207 (5)0.1544 (3)0.0208 (10)
H8A0.01920.53820.18150.031*
H8B0.00290.60710.10230.031*
H8C0.02340.63960.16100.031*
C90.08432 (18)1.1014 (5)0.5473 (3)0.0195 (10)
H9A0.05861.03830.53300.029*
H9B0.07531.18440.56790.029*
H9C0.10961.05800.58400.029*
C100.09871 (15)1.1373 (5)0.4823 (2)0.0140 (9)
C110.10612 (16)1.2644 (5)0.4565 (3)0.0164 (9)
H110.10271.35020.47730.020*
C120.11948 (15)1.2423 (5)0.3946 (2)0.0135 (9)
C130.13382 (16)1.3479 (4)0.3476 (3)0.0155 (9)
C140.1049 (2)1.3340 (5)0.2680 (3)0.0234 (11)
H14A0.10551.23910.25230.035*
H14B0.11711.39340.23720.035*
H14C0.07361.36070.26350.035*
C150.18434 (17)1.3260 (5)0.3548 (3)0.0224 (11)
H15A0.20241.33940.40580.034*
H15B0.19391.39160.32370.034*
H15C0.18891.23300.33950.034*
C160.12897 (18)1.4921 (5)0.3755 (3)0.0218 (10)
H16A0.09751.50700.37520.033*
H16B0.13721.55940.34380.033*
H16C0.14911.50210.42550.033*
C170.17954 (18)0.7427 (6)0.5763 (3)0.0234 (11)
H17A0.17350.82780.59850.035*
H17B0.20650.69850.60890.035*
H17C0.15330.68160.56830.035*
C180.18767 (16)0.7732 (5)0.5050 (3)0.0163 (9)
C190.22531 (16)0.7454 (5)0.4828 (3)0.0183 (10)
H190.25240.70150.51050.022*
C200.21599 (15)0.7941 (5)0.4120 (3)0.0149 (9)
C210.24581 (17)0.7869 (6)0.3615 (3)0.0223 (11)
C220.26036 (19)0.9307 (6)0.3458 (3)0.0291 (12)
H22A0.23340.98490.32180.044*
H22B0.27980.92430.31370.044*
H22C0.27720.97450.39180.044*
C230.2206 (2)0.7144 (6)0.2905 (3)0.0270 (12)
H23A0.21330.62100.30140.040*
H23B0.23980.71220.25800.040*
H23C0.19240.76360.26670.040*
C240.2885 (2)0.7048 (7)0.3988 (4)0.0370 (15)
H24A0.30620.75280.44290.055*
H24B0.30690.69440.36520.055*
H24C0.27980.61460.41220.055*
C250.15084 (17)1.0249 (5)0.2180 (3)0.0175 (9)
H25A0.17031.10630.23350.021*
H25B0.17070.95210.20890.021*
C260.1173 (2)1.0600 (6)0.1435 (3)0.0257 (11)
H26A0.10180.97680.12080.039*
H26B0.13381.10010.11200.039*
H26C0.09491.12550.15020.039*
C270.41009 (19)0.0930 (5)0.4601 (3)0.0223 (10)
H27A0.43930.04540.47430.033*
H27B0.41270.17780.48810.033*
H27C0.38680.03460.47000.033*
C280.39704 (16)0.1256 (5)0.3803 (3)0.0150 (9)
C290.39153 (16)0.2511 (5)0.3465 (3)0.0161 (9)
H290.39550.33760.36980.019*
C300.37898 (15)0.2269 (5)0.2717 (3)0.0140 (9)
C310.36561 (17)0.3300 (5)0.2105 (3)0.0173 (9)
C320.31561 (18)0.3061 (5)0.1668 (3)0.0237 (11)
H32A0.29610.32660.19760.036*
H32B0.30750.36580.12390.036*
H32C0.31140.21070.15100.036*
C330.39638 (18)0.3143 (5)0.1612 (3)0.0207 (10)
H33A0.39430.22070.14270.031*
H33B0.38660.37800.12010.031*
H33C0.42780.33430.18940.031*
C340.37083 (18)0.4760 (5)0.2418 (3)0.0224 (11)
H34A0.40190.48890.27370.034*
H34B0.36460.54190.20160.034*
H34C0.34930.48990.26990.034*
C350.32027 (18)0.2886 (6)0.3960 (3)0.0238 (11)
H35A0.32530.20380.42440.036*
H35B0.29370.33590.40240.036*
H35C0.34710.34730.41300.036*
C360.31221 (16)0.2563 (5)0.3172 (3)0.0165 (9)
C370.27592 (16)0.2894 (5)0.2583 (3)0.0182 (10)
H370.24980.33970.25930.022*
C380.28476 (16)0.2354 (5)0.1970 (3)0.0170 (9)
C390.25522 (16)0.2433 (5)0.1182 (3)0.0185 (10)
C400.23975 (18)0.0988 (6)0.0915 (3)0.0243 (11)
H40A0.26640.04200.09440.036*
H40B0.22040.10270.04070.036*
H40C0.22260.05930.12220.036*
C410.28123 (18)0.3075 (5)0.0699 (3)0.0211 (10)
H41A0.28830.40280.08430.032*
H41B0.26260.30380.01870.032*
H41C0.30950.25710.07560.032*
C420.21314 (18)0.3300 (6)0.1133 (3)0.0286 (12)
H42A0.19620.28990.14420.043*
H42B0.19370.33280.06260.043*
H42C0.22250.42280.13010.043*
C430.47375 (18)0.2988 (6)0.4190 (3)0.0220 (10)
H43A0.50030.35910.43230.033*
H43B0.48100.21390.44700.033*
H43C0.44820.34410.43010.033*
C440.46116 (16)0.2672 (5)0.3389 (3)0.0160 (9)
C450.48126 (16)0.3103 (5)0.2876 (3)0.0164 (9)
H450.50740.36640.29600.020*
C460.45598 (15)0.2561 (5)0.2211 (2)0.0127 (8)
C470.46372 (16)0.2747 (5)0.1473 (2)0.0151 (9)
C480.41874 (16)0.3032 (5)0.0889 (3)0.0165 (9)
H48A0.39740.22900.08840.025*
H48B0.42390.30940.04100.025*
H48C0.40610.38940.09990.025*
C490.48586 (17)0.1445 (5)0.1286 (3)0.0187 (10)
H49A0.51500.12890.16590.028*
H49B0.49100.15510.08080.028*
H49C0.46580.06650.12730.028*
C500.49565 (17)0.3951 (5)0.1507 (3)0.0201 (10)
H50A0.48270.47700.16600.030*
H50B0.49950.41020.10230.030*
H50C0.52520.37530.18590.030*
C510.35140 (16)0.0072 (5)0.0687 (2)0.0152 (9)
H51A0.33230.08960.06500.018*
H51B0.33150.06450.03950.018*
C520.38650 (18)0.0407 (5)0.0293 (3)0.0213 (10)
H52A0.40280.04260.02390.032*
H52B0.37110.07820.01910.032*
H52C0.40810.10790.05770.032*
N10.07425 (13)0.8233 (4)0.3776 (2)0.0125 (7)
N20.07816 (13)0.8365 (4)0.3084 (2)0.0137 (8)
N30.10780 (13)1.0443 (4)0.4370 (2)0.0131 (7)
N40.12032 (13)1.1063 (4)0.3817 (2)0.0134 (8)
N50.15744 (13)0.8368 (4)0.4489 (2)0.0137 (8)
N60.17457 (13)0.8520 (4)0.3909 (2)0.0137 (8)
N70.38871 (13)0.0301 (4)0.3273 (2)0.0125 (7)
N80.37766 (13)0.0907 (4)0.2597 (2)0.0140 (8)
N90.34178 (13)0.1834 (4)0.2920 (2)0.0127 (7)
N100.32501 (13)0.1696 (4)0.2172 (2)0.0140 (8)
N110.42531 (13)0.1882 (4)0.3043 (2)0.0118 (7)
N120.42219 (13)0.1794 (4)0.2317 (2)0.0121 (7)
Zn10.132338 (18)0.96554 (5)0.30485 (3)0.01287 (12)
Zn20.367856 (18)0.05381 (5)0.17325 (3)0.01222 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.010 (2)0.015 (2)0.011 (2)0.0008 (18)0.0036 (18)0.0003 (18)
B20.011 (2)0.013 (2)0.012 (2)0.0001 (18)0.0063 (18)0.0008 (18)
C10.018 (2)0.027 (3)0.022 (3)0.010 (2)0.009 (2)0.002 (2)
C20.013 (2)0.011 (2)0.023 (2)0.0001 (17)0.0057 (18)0.0017 (17)
C30.012 (2)0.018 (2)0.015 (2)0.0020 (17)0.0017 (17)0.0006 (17)
C40.011 (2)0.013 (2)0.014 (2)0.0040 (16)0.0034 (16)0.0002 (16)
C50.014 (2)0.016 (2)0.017 (2)0.0029 (18)0.0017 (17)0.0008 (17)
C60.017 (2)0.018 (2)0.016 (2)0.0046 (18)0.0033 (18)0.0020 (18)
C70.020 (2)0.019 (2)0.018 (2)0.0055 (19)0.0031 (19)0.0025 (18)
C80.021 (3)0.022 (2)0.016 (2)0.002 (2)0.0018 (19)0.0032 (19)
C90.022 (3)0.017 (2)0.019 (2)0.0010 (19)0.0061 (19)0.0035 (18)
C100.011 (2)0.016 (2)0.012 (2)0.0034 (17)0.0000 (16)0.0017 (16)
C110.013 (2)0.016 (2)0.018 (2)0.0003 (17)0.0003 (17)0.0005 (18)
C120.009 (2)0.013 (2)0.015 (2)0.0016 (16)0.0020 (16)0.0003 (16)
C130.013 (2)0.0075 (19)0.025 (2)0.0013 (16)0.0047 (18)0.0016 (17)
C140.034 (3)0.017 (2)0.018 (2)0.002 (2)0.006 (2)0.0053 (19)
C150.020 (3)0.013 (2)0.036 (3)0.0026 (19)0.010 (2)0.001 (2)
C160.020 (3)0.021 (2)0.025 (3)0.001 (2)0.008 (2)0.001 (2)
C170.023 (3)0.031 (3)0.016 (2)0.007 (2)0.005 (2)0.007 (2)
C180.014 (2)0.017 (2)0.015 (2)0.0010 (17)0.0001 (17)0.0022 (17)
C190.009 (2)0.025 (2)0.019 (2)0.0004 (18)0.0003 (17)0.0036 (19)
C200.006 (2)0.015 (2)0.022 (2)0.0017 (16)0.0016 (17)0.0008 (17)
C210.013 (2)0.028 (3)0.028 (3)0.004 (2)0.009 (2)0.011 (2)
C220.020 (3)0.032 (3)0.036 (3)0.006 (2)0.008 (2)0.010 (2)
C230.032 (3)0.027 (3)0.029 (3)0.007 (2)0.020 (2)0.004 (2)
C240.021 (3)0.053 (4)0.042 (4)0.016 (3)0.016 (3)0.023 (3)
C250.020 (2)0.018 (2)0.014 (2)0.0010 (19)0.0061 (18)0.0010 (18)
C260.033 (3)0.023 (3)0.020 (3)0.001 (2)0.007 (2)0.005 (2)
C270.029 (3)0.021 (2)0.016 (2)0.000 (2)0.005 (2)0.0020 (19)
C280.013 (2)0.018 (2)0.016 (2)0.0001 (17)0.0077 (17)0.0021 (17)
C290.015 (2)0.015 (2)0.020 (2)0.0021 (17)0.0076 (18)0.0012 (18)
C300.007 (2)0.016 (2)0.020 (2)0.0006 (16)0.0059 (17)0.0005 (17)
C310.019 (2)0.019 (2)0.015 (2)0.0024 (19)0.0074 (18)0.0029 (18)
C320.019 (3)0.019 (2)0.030 (3)0.001 (2)0.002 (2)0.004 (2)
C330.025 (3)0.019 (2)0.021 (2)0.000 (2)0.012 (2)0.0041 (19)
C340.023 (3)0.018 (2)0.025 (3)0.001 (2)0.005 (2)0.000 (2)
C350.020 (3)0.029 (3)0.024 (3)0.003 (2)0.008 (2)0.006 (2)
C360.014 (2)0.018 (2)0.020 (2)0.0011 (18)0.0098 (18)0.0026 (18)
C370.013 (2)0.024 (2)0.018 (2)0.0011 (19)0.0054 (18)0.0020 (19)
C380.011 (2)0.019 (2)0.021 (2)0.0003 (18)0.0031 (18)0.0011 (18)
C390.013 (2)0.019 (2)0.021 (2)0.0008 (18)0.0005 (18)0.0047 (18)
C400.022 (3)0.026 (3)0.022 (3)0.006 (2)0.001 (2)0.005 (2)
C410.021 (3)0.020 (2)0.019 (2)0.0017 (19)0.0007 (19)0.0014 (19)
C420.015 (3)0.036 (3)0.031 (3)0.007 (2)0.000 (2)0.004 (2)
C430.018 (3)0.029 (3)0.016 (2)0.008 (2)0.0016 (19)0.004 (2)
C440.016 (2)0.016 (2)0.016 (2)0.0012 (18)0.0040 (18)0.0006 (17)
C450.014 (2)0.018 (2)0.018 (2)0.0017 (18)0.0049 (18)0.0012 (18)
C460.011 (2)0.0118 (19)0.015 (2)0.0000 (16)0.0035 (16)0.0005 (16)
C470.013 (2)0.019 (2)0.013 (2)0.0017 (18)0.0037 (17)0.0026 (17)
C480.018 (2)0.015 (2)0.018 (2)0.0029 (18)0.0089 (19)0.0035 (17)
C490.018 (2)0.021 (2)0.018 (2)0.0036 (19)0.0066 (19)0.0000 (18)
C500.020 (3)0.023 (2)0.020 (2)0.003 (2)0.011 (2)0.0016 (19)
C510.017 (2)0.016 (2)0.012 (2)0.0008 (17)0.0032 (17)0.0021 (17)
C520.025 (3)0.022 (2)0.018 (2)0.001 (2)0.006 (2)0.0046 (19)
N10.0102 (18)0.0136 (18)0.0138 (18)0.0019 (14)0.0038 (14)0.0001 (14)
N20.016 (2)0.0145 (18)0.0093 (17)0.0007 (15)0.0023 (14)0.0003 (14)
N30.0110 (19)0.0168 (18)0.0117 (18)0.0010 (15)0.0033 (14)0.0009 (14)
N40.0082 (18)0.0164 (19)0.0137 (18)0.0020 (14)0.0001 (14)0.0025 (14)
N50.0142 (19)0.0144 (18)0.0123 (18)0.0010 (15)0.0037 (15)0.0007 (14)
N60.0118 (19)0.0160 (18)0.0130 (18)0.0017 (15)0.0032 (14)0.0011 (14)
N70.0101 (18)0.0130 (18)0.0151 (19)0.0005 (14)0.0049 (14)0.0013 (14)
N80.0114 (19)0.0176 (19)0.0133 (18)0.0005 (15)0.0044 (14)0.0008 (15)
N90.0136 (19)0.0136 (18)0.0110 (18)0.0009 (14)0.0038 (14)0.0016 (14)
N100.0115 (19)0.0169 (19)0.0131 (18)0.0004 (15)0.0029 (14)0.0029 (15)
N110.0095 (18)0.0136 (18)0.0119 (18)0.0004 (14)0.0027 (14)0.0001 (14)
N120.0114 (18)0.0124 (17)0.0125 (18)0.0001 (14)0.0035 (14)0.0021 (14)
Zn10.0132 (3)0.0130 (2)0.0123 (3)0.00035 (19)0.00369 (19)0.00222 (19)
Zn20.0130 (3)0.0130 (2)0.0105 (2)0.00055 (19)0.00333 (19)0.00198 (19)
Geometric parameters (Å, º) top
B1—N11.538 (6)C27—H27B0.9800
B1—N31.539 (6)C27—H27C0.9800
B1—N51.548 (6)C28—N71.350 (6)
B1—H11.0000C28—C291.377 (7)
B2—N71.540 (6)C29—C301.390 (7)
B2—N111.542 (6)C29—H290.9500
B2—N91.542 (6)C30—N81.354 (6)
B2—H21.0000C30—C311.510 (6)
C1—C21.500 (7)C31—C331.532 (7)
C1—H1A0.9800C31—C321.539 (7)
C1—H1B0.9800C31—C341.541 (7)
C1—H1C0.9800C32—H32A0.9800
C2—N11.347 (6)C32—H32B0.9800
C2—C31.382 (7)C32—H32C0.9800
C3—C41.403 (6)C33—H33A0.9800
C3—H30.9500C33—H33B0.9800
C4—N21.342 (6)C33—H33C0.9800
C4—C51.527 (6)C34—H34A0.9800
C5—C71.519 (6)C34—H34B0.9800
C5—C61.535 (7)C34—H34C0.9800
C5—C81.540 (7)C35—C361.490 (7)
C6—H6A0.9800C35—H35A0.9800
C6—H6B0.9800C35—H35B0.9800
C6—H6C0.9800C35—H35C0.9800
C7—H7A0.9800C36—N91.356 (6)
C7—H7B0.9800C36—C371.373 (7)
C7—H7C0.9800C37—C381.388 (7)
C8—H8A0.9800C37—H370.9500
C8—H8B0.9800C38—N101.350 (6)
C8—H8C0.9800C38—C391.516 (7)
C9—C101.484 (7)C39—C411.530 (7)
C9—H9A0.9800C39—C421.531 (7)
C9—H9B0.9800C39—C401.534 (7)
C9—H9C0.9800C40—H40A0.9800
C10—N31.345 (6)C40—H40B0.9800
C10—C111.383 (7)C40—H40C0.9800
C11—C121.384 (7)C41—H41A0.9800
C11—H110.9500C41—H41B0.9800
C12—N41.358 (6)C41—H41C0.9800
C12—C131.522 (6)C42—H42A0.9800
C13—C141.529 (7)C42—H42B0.9800
C13—C161.535 (7)C42—H42C0.9800
C13—C151.537 (7)C43—C441.501 (7)
C14—H14A0.9800C43—H43A0.9800
C14—H14B0.9800C43—H43B0.9800
C14—H14C0.9800C43—H43C0.9800
C15—H15A0.9800C44—N111.352 (6)
C15—H15B0.9800C44—C451.376 (7)
C15—H15C0.9800C45—C461.387 (6)
C16—H16A0.9800C45—H450.9500
C16—H16B0.9800C46—N121.347 (6)
C16—H16C0.9800C46—C471.515 (6)
C17—C181.490 (7)C47—C501.526 (7)
C17—H17A0.9800C47—C481.528 (6)
C17—H17B0.9800C47—C491.538 (7)
C17—H17C0.9800C48—H48A0.9800
C18—N51.349 (6)C48—H48B0.9800
C18—C191.377 (7)C48—H48C0.9800
C19—C201.385 (7)C49—H49A0.9800
C19—H190.9500C49—H49B0.9800
C20—N61.346 (6)C49—H49C0.9800
C20—C211.521 (7)C50—H50A0.9800
C21—C241.528 (7)C50—H50B0.9800
C21—C231.529 (8)C50—H50C0.9800
C21—C221.536 (7)C51—C521.527 (7)
C22—H22A0.9800C51—Zn22.008 (4)
C22—H22B0.9800C51—H51A0.9900
C22—H22C0.9800C51—H51B0.9900
C23—H23A0.9800C52—H52A0.9800
C23—H23B0.9800C52—H52B0.9800
C23—H23C0.9800C52—H52C0.9800
C24—H24A0.9800N1—N21.372 (5)
C24—H24B0.9800N2—Zn12.113 (4)
C24—H24C0.9800N3—N41.373 (5)
C25—C261.533 (7)N4—Zn12.130 (4)
C25—Zn12.000 (5)N5—N61.373 (5)
C25—H25A0.9900N6—Zn12.094 (4)
C25—H25B0.9900N7—N81.373 (5)
C26—H26A0.9800N8—Zn22.133 (4)
C26—H26B0.9800N9—N101.379 (5)
C26—H26C0.9800N10—Zn22.098 (4)
C27—C281.496 (7)N11—N121.370 (5)
C27—H27A0.9800N12—Zn22.113 (4)
N1—B1—N3110.2 (4)C30—C31—C34110.3 (4)
N1—B1—N5110.0 (4)C33—C31—C34108.7 (4)
N3—B1—N5109.2 (4)C32—C31—C34109.0 (4)
N1—B1—H1109.2C31—C32—H32A109.5
N3—B1—H1109.2C31—C32—H32B109.5
N5—B1—H1109.2H32A—C32—H32B109.5
N7—B2—N11109.6 (4)C31—C32—H32C109.5
N7—B2—N9109.7 (4)H32A—C32—H32C109.5
N11—B2—N9109.3 (4)H32B—C32—H32C109.5
N7—B2—H2109.4C31—C33—H33A109.5
N11—B2—H2109.4C31—C33—H33B109.5
N9—B2—H2109.4H33A—C33—H33B109.5
C2—C1—H1A109.5C31—C33—H33C109.5
C2—C1—H1B109.5H33A—C33—H33C109.5
H1A—C1—H1B109.5H33B—C33—H33C109.5
C2—C1—H1C109.5C31—C34—H34A109.5
H1A—C1—H1C109.5C31—C34—H34B109.5
H1B—C1—H1C109.5H34A—C34—H34B109.5
N1—C2—C3107.9 (4)C31—C34—H34C109.5
N1—C2—C1123.3 (4)H34A—C34—H34C109.5
C3—C2—C1128.8 (4)H34B—C34—H34C109.5
C2—C3—C4105.7 (4)C36—C35—H35A109.5
C2—C3—H3127.2C36—C35—H35B109.5
C4—C3—H3127.2H35A—C35—H35B109.5
N2—C4—C3109.7 (4)C36—C35—H35C109.5
N2—C4—C5123.6 (4)H35A—C35—H35C109.5
C3—C4—C5126.7 (4)H35B—C35—H35C109.5
C7—C5—C4109.2 (4)N9—C36—C37107.5 (4)
C7—C5—C6111.3 (4)N9—C36—C35123.1 (4)
C4—C5—C6109.7 (4)C37—C36—C35129.4 (4)
C7—C5—C8109.0 (4)C36—C37—C38106.9 (4)
C4—C5—C8109.4 (4)C36—C37—H37126.6
C6—C5—C8108.3 (4)C38—C37—H37126.6
C5—C6—H6A109.5N10—C38—C37109.5 (4)
C5—C6—H6B109.5N10—C38—C39122.7 (4)
H6A—C6—H6B109.5C37—C38—C39127.8 (4)
C5—C6—H6C109.5C38—C39—C41110.9 (4)
H6A—C6—H6C109.5C38—C39—C42109.8 (4)
H6B—C6—H6C109.5C41—C39—C42108.7 (4)
C5—C7—H7A109.5C38—C39—C40108.8 (4)
C5—C7—H7B109.5C41—C39—C40110.1 (4)
H7A—C7—H7B109.5C42—C39—C40108.6 (4)
C5—C7—H7C109.5C39—C40—H40A109.5
H7A—C7—H7C109.5C39—C40—H40B109.5
H7B—C7—H7C109.5H40A—C40—H40B109.5
C5—C8—H8A109.5C39—C40—H40C109.5
C5—C8—H8B109.5H40A—C40—H40C109.5
H8A—C8—H8B109.5H40B—C40—H40C109.5
C5—C8—H8C109.5C39—C41—H41A109.5
H8A—C8—H8C109.5C39—C41—H41B109.5
H8B—C8—H8C109.5H41A—C41—H41B109.5
C10—C9—H9A109.5C39—C41—H41C109.5
C10—C9—H9B109.5H41A—C41—H41C109.5
H9A—C9—H9B109.5H41B—C41—H41C109.5
C10—C9—H9C109.5C39—C42—H42A109.5
H9A—C9—H9C109.5C39—C42—H42B109.5
H9B—C9—H9C109.5H42A—C42—H42B109.5
N3—C10—C11107.0 (4)C39—C42—H42C109.5
N3—C10—C9123.5 (4)H42A—C42—H42C109.5
C11—C10—C9129.4 (4)H42B—C42—H42C109.5
C10—C11—C12106.7 (4)C44—C43—H43A109.5
C10—C11—H11126.7C44—C43—H43B109.5
C12—C11—H11126.7H43A—C43—H43B109.5
N4—C12—C11109.7 (4)C44—C43—H43C109.5
N4—C12—C13122.4 (4)H43A—C43—H43C109.5
C11—C12—C13127.9 (4)H43B—C43—H43C109.5
C12—C13—C14110.2 (4)N11—C44—C45107.5 (4)
C12—C13—C16110.2 (4)N11—C44—C43123.2 (4)
C14—C13—C16110.0 (4)C45—C44—C43129.3 (4)
C12—C13—C15108.4 (4)C44—C45—C46106.8 (4)
C14—C13—C15110.7 (4)C44—C45—H45126.6
C16—C13—C15107.4 (4)C46—C45—H45126.6
C13—C14—H14A109.5N12—C46—C45109.0 (4)
C13—C14—H14B109.5N12—C46—C47123.3 (4)
H14A—C14—H14B109.5C45—C46—C47127.7 (4)
C13—C14—H14C109.5C46—C47—C50109.3 (4)
H14A—C14—H14C109.5C46—C47—C48110.3 (4)
H14B—C14—H14C109.5C50—C47—C48108.9 (4)
C13—C15—H15A109.5C46—C47—C49108.7 (4)
C13—C15—H15B109.5C50—C47—C49109.1 (4)
H15A—C15—H15B109.5C48—C47—C49110.5 (4)
C13—C15—H15C109.5C47—C48—H48A109.5
H15A—C15—H15C109.5C47—C48—H48B109.5
H15B—C15—H15C109.5H48A—C48—H48B109.5
C13—C16—H16A109.5C47—C48—H48C109.5
C13—C16—H16B109.5H48A—C48—H48C109.5
H16A—C16—H16B109.5H48B—C48—H48C109.5
C13—C16—H16C109.5C47—C49—H49A109.5
H16A—C16—H16C109.5C47—C49—H49B109.5
H16B—C16—H16C109.5H49A—C49—H49B109.5
C18—C17—H17A109.5C47—C49—H49C109.5
C18—C17—H17B109.5H49A—C49—H49C109.5
H17A—C17—H17B109.5H49B—C49—H49C109.5
C18—C17—H17C109.5C47—C50—H50A109.5
H17A—C17—H17C109.5C47—C50—H50B109.5
H17B—C17—H17C109.5H50A—C50—H50B109.5
N5—C18—C19106.9 (4)C47—C50—H50C109.5
N5—C18—C17124.0 (4)H50A—C50—H50C109.5
C19—C18—C17129.1 (4)H50B—C50—H50C109.5
C18—C19—C20106.6 (4)C52—C51—Zn2123.4 (3)
C18—C19—H19126.7C52—C51—H51A106.5
C20—C19—H19126.7Zn2—C51—H51A106.5
N6—C20—C19110.1 (4)C52—C51—H51B106.5
N6—C20—C21121.8 (4)Zn2—C51—H51B106.5
C19—C20—C21128.2 (4)H51A—C51—H51B106.5
C20—C21—C24109.0 (4)C51—C52—H52A109.5
C20—C21—C23110.1 (4)C51—C52—H52B109.5
C24—C21—C23108.2 (5)H52A—C52—H52B109.5
C20—C21—C22110.5 (4)C51—C52—H52C109.5
C24—C21—C22108.3 (5)H52A—C52—H52C109.5
C23—C21—C22110.7 (4)H52B—C52—H52C109.5
C21—C22—H22A109.5C2—N1—N2110.2 (4)
C21—C22—H22B109.5C2—N1—B1128.3 (4)
H22A—C22—H22B109.5N2—N1—B1121.4 (4)
C21—C22—H22C109.5C4—N2—N1106.5 (4)
H22A—C22—H22C109.5C4—N2—Zn1140.9 (3)
H22B—C22—H22C109.5N1—N2—Zn1112.6 (3)
C21—C23—H23A109.5C10—N3—N4110.9 (4)
C21—C23—H23B109.5C10—N3—B1128.7 (4)
H23A—C23—H23B109.5N4—N3—B1120.1 (4)
C21—C23—H23C109.5C12—N4—N3105.6 (4)
H23A—C23—H23C109.5C12—N4—Zn1141.2 (3)
H23B—C23—H23C109.5N3—N4—Zn1113.2 (3)
C21—C24—H24A109.5C18—N5—N6110.8 (4)
C21—C24—H24B109.5C18—N5—B1128.6 (4)
H24A—C24—H24B109.5N6—N5—B1120.6 (4)
C21—C24—H24C109.5C20—N6—N5105.6 (4)
H24A—C24—H24C109.5C20—N6—Zn1140.8 (3)
H24B—C24—H24C109.5N5—N6—Zn1113.4 (3)
C26—C25—Zn1124.1 (4)C28—N7—N8110.4 (4)
C26—C25—H25A106.3C28—N7—B2128.7 (4)
Zn1—C25—H25A106.3N8—N7—B2120.9 (4)
C26—C25—H25B106.3C30—N8—N7106.3 (4)
Zn1—C25—H25B106.3C30—N8—Zn2141.0 (3)
H25A—C25—H25B106.4N7—N8—Zn2112.6 (3)
C25—C26—H26A109.5C36—N9—N10109.8 (4)
C25—C26—H26B109.5C36—N9—B2128.6 (4)
H26A—C26—H26B109.5N10—N9—B2121.5 (4)
C25—C26—H26C109.5C38—N10—N9106.4 (4)
H26A—C26—H26C109.5C38—N10—Zn2141.0 (3)
H26B—C26—H26C109.5N9—N10—Zn2112.6 (3)
C28—C27—H27A109.5C44—N11—N12109.7 (4)
C28—C27—H27B109.5C44—N11—B2128.5 (4)
H27A—C27—H27B109.5N12—N11—B2121.5 (4)
C28—C27—H27C109.5C46—N12—N11107.0 (4)
H27A—C27—H27C109.5C46—N12—Zn2140.6 (3)
H27B—C27—H27C109.5N11—N12—Zn2112.4 (3)
N7—C28—C29107.2 (4)C25—Zn1—N6123.14 (18)
N7—C28—C27123.7 (4)C25—Zn1—N2128.64 (18)
C29—C28—C27129.1 (4)N6—Zn1—N288.23 (15)
C28—C29—C30106.9 (4)C25—Zn1—N4122.57 (18)
C28—C29—H29126.5N6—Zn1—N489.69 (15)
C30—C29—H29126.5N2—Zn1—N493.69 (15)
N8—C30—C29109.2 (4)C51—Zn2—N10123.99 (17)
N8—C30—C31122.7 (4)C51—Zn2—N12128.99 (17)
C29—C30—C31128.0 (4)N10—Zn2—N1288.07 (15)
C30—C31—C33109.6 (4)C51—Zn2—N8120.91 (17)
C30—C31—C32108.7 (4)N10—Zn2—N890.49 (15)
C33—C31—C32110.6 (4)N12—Zn2—N893.87 (15)
N1—C2—C3—C40.4 (5)N3—B1—N5—N665.4 (5)
C1—C2—C3—C4177.6 (5)C19—C20—N6—N51.1 (5)
C2—C3—C4—N21.3 (5)C21—C20—N6—N5178.5 (4)
C2—C3—C4—C5178.3 (4)C19—C20—N6—Zn1172.6 (4)
N2—C4—C5—C775.5 (5)C21—C20—N6—Zn17.8 (8)
C3—C4—C5—C7105.0 (5)C18—N5—N6—C201.0 (5)
N2—C4—C5—C646.7 (6)B1—N5—N6—C20178.2 (4)
C3—C4—C5—C6132.8 (5)C18—N5—N6—Zn1174.7 (3)
N2—C4—C5—C8165.4 (4)B1—N5—N6—Zn16.1 (5)
C3—C4—C5—C814.2 (6)C29—C28—N7—N80.3 (5)
N3—C10—C11—C120.4 (5)C27—C28—N7—N8179.9 (4)
C9—C10—C11—C12179.4 (5)C29—C28—N7—B2178.0 (4)
C10—C11—C12—N40.2 (5)C27—C28—N7—B22.5 (7)
C10—C11—C12—C13176.9 (4)N11—B2—N7—C28118.6 (5)
N4—C12—C13—C1458.3 (6)N9—B2—N7—C28121.4 (5)
C11—C12—C13—C14125.0 (5)N11—B2—N7—N863.9 (5)
N4—C12—C13—C16179.8 (4)N9—B2—N7—N856.1 (5)
C11—C12—C13—C163.5 (7)C29—C30—N8—N71.0 (5)
N4—C12—C13—C1563.0 (6)C31—C30—N8—N7175.6 (4)
C11—C12—C13—C15113.7 (5)C29—C30—N8—Zn2174.6 (4)
N5—C18—C19—C200.3 (5)C31—C30—N8—Zn28.8 (8)
C17—C18—C19—C20179.9 (5)C28—N7—N8—C300.4 (5)
C18—C19—C20—N60.9 (6)B2—N7—N8—C30177.5 (4)
C18—C19—C20—C21178.7 (5)C28—N7—N8—Zn2176.6 (3)
N6—C20—C21—C24175.1 (5)B2—N7—N8—Zn25.5 (5)
C19—C20—C21—C244.5 (8)C37—C36—N9—N100.2 (5)
N6—C20—C21—C2356.5 (6)C35—C36—N9—N10179.7 (4)
C19—C20—C21—C23123.1 (5)C37—C36—N9—B2177.4 (4)
N6—C20—C21—C2266.0 (6)C35—C36—N9—B23.1 (8)
C19—C20—C21—C22114.4 (6)N7—B2—N9—C36119.9 (5)
N7—C28—C29—C300.9 (5)N11—B2—N9—C36119.9 (5)
C27—C28—C29—C30179.6 (5)N7—B2—N9—N1063.2 (5)
C28—C29—C30—N81.2 (5)N11—B2—N9—N1057.0 (5)
C28—C29—C30—C31175.2 (4)C37—C38—N10—N90.5 (5)
N8—C30—C31—C3360.3 (6)C39—C38—N10—N9179.7 (4)
C29—C30—C31—C33123.8 (5)C37—C38—N10—Zn2177.7 (4)
N8—C30—C31—C3260.6 (6)C39—C38—N10—Zn21.6 (8)
C29—C30—C31—C32115.3 (5)C36—N9—N10—C380.1 (5)
N8—C30—C31—C34179.9 (4)B2—N9—N10—C38177.3 (4)
C29—C30—C31—C344.1 (7)C36—N9—N10—Zn2178.6 (3)
N9—C36—C37—C380.5 (6)B2—N9—N10—Zn24.0 (5)
C35—C36—C37—C38179.9 (5)C45—C44—N11—N120.2 (5)
C36—C37—C38—N100.6 (6)C43—C44—N11—N12179.3 (4)
C36—C37—C38—C39179.8 (5)C45—C44—N11—B2173.4 (4)
N10—C38—C39—C4157.3 (6)C43—C44—N11—B25.7 (7)
C37—C38—C39—C41123.5 (5)N7—B2—N11—C44121.5 (5)
N10—C38—C39—C42177.5 (5)N9—B2—N11—C44118.2 (5)
C37—C38—C39—C423.4 (7)N7—B2—N11—N1265.6 (5)
N10—C38—C39—C4063.9 (6)N9—B2—N11—N1254.7 (5)
C37—C38—C39—C40115.3 (6)C45—C46—N12—N111.7 (5)
N11—C44—C45—C460.8 (5)C47—C46—N12—N11179.1 (4)
C43—C44—C45—C46178.2 (5)C45—C46—N12—Zn2178.1 (4)
C44—C45—C46—N121.5 (5)C47—C46—N12—Zn21.1 (8)
C44—C45—C46—C47179.2 (4)C44—N11—N12—C461.2 (5)
N12—C46—C47—C50164.8 (4)B2—N11—N12—C46172.9 (4)
C45—C46—C47—C5016.1 (7)C44—N11—N12—Zn2178.7 (3)
N12—C46—C47—C4845.1 (6)B2—N11—N12—Zn27.2 (5)
C45—C46—C47—C48135.8 (5)C26—C25—Zn1—N6156.7 (4)
N12—C46—C47—C4976.2 (5)C26—C25—Zn1—N238.4 (5)
C45—C46—C47—C49102.9 (5)C26—C25—Zn1—N489.1 (4)
C3—C2—N1—N20.6 (5)C20—N6—Zn1—C251.1 (6)
C1—C2—N1—N2178.7 (4)N5—N6—Zn1—C25172.4 (3)
C3—C2—N1—B1175.3 (4)C20—N6—Zn1—N2135.5 (5)
C1—C2—N1—B12.8 (7)N5—N6—Zn1—N251.1 (3)
N3—B1—N1—C2120.4 (5)C20—N6—Zn1—N4130.8 (5)
N5—B1—N1—C2119.3 (5)N5—N6—Zn1—N442.6 (3)
N3—B1—N1—N264.1 (5)C4—N2—Zn1—C253.4 (6)
N5—B1—N1—N256.2 (5)N1—N2—Zn1—C25177.1 (3)
C3—C4—N2—N11.7 (5)C4—N2—Zn1—N6129.1 (5)
C5—C4—N2—N1177.9 (4)N1—N2—Zn1—N650.4 (3)
C3—C4—N2—Zn1178.7 (4)C4—N2—Zn1—N4141.3 (5)
C5—C4—N2—Zn11.6 (8)N1—N2—Zn1—N439.1 (3)
C2—N1—N2—C41.4 (5)C12—N4—Zn1—C252.4 (6)
B1—N1—N2—C4174.8 (4)N3—N4—Zn1—C25179.8 (3)
C2—N1—N2—Zn1178.9 (3)C12—N4—Zn1—N6132.5 (5)
B1—N1—N2—Zn14.9 (5)N3—N4—Zn1—N650.1 (3)
C11—C10—N3—N40.9 (5)C12—N4—Zn1—N2139.3 (5)
C9—C10—N3—N4180.0 (4)N3—N4—Zn1—N238.2 (3)
C11—C10—N3—B1174.1 (4)C52—C51—Zn2—N10155.4 (4)
C9—C10—N3—B14.9 (7)C52—C51—Zn2—N1235.8 (5)
N1—B1—N3—C10120.3 (5)C52—C51—Zn2—N890.0 (4)
N5—B1—N3—C10118.8 (5)C38—N10—Zn2—C515.8 (6)
N1—B1—N3—N465.1 (5)N9—N10—Zn2—C51172.3 (3)
N5—B1—N3—N455.8 (5)C38—N10—Zn2—N12131.6 (5)
C11—C12—N4—N30.7 (5)N9—N10—Zn2—N1250.3 (3)
C13—C12—N4—N3176.6 (4)C38—N10—Zn2—N8134.5 (5)
C11—C12—N4—Zn1176.9 (4)N9—N10—Zn2—N843.6 (3)
C13—C12—N4—Zn15.9 (8)C46—N12—Zn2—C515.8 (6)
C10—N3—N4—C121.0 (5)N11—N12—Zn2—C51174.0 (3)
B1—N3—N4—C12174.5 (4)C46—N12—Zn2—N10128.0 (5)
C10—N3—N4—Zn1177.3 (3)N11—N12—Zn2—N1052.2 (3)
B1—N3—N4—Zn17.2 (5)C46—N12—Zn2—N8141.6 (5)
C19—C18—N5—N60.4 (5)N11—N12—Zn2—N838.2 (3)
C17—C18—N5—N6179.4 (4)C30—N8—Zn2—C514.6 (6)
C19—C18—N5—B1178.6 (4)N7—N8—Zn2—C51180.0 (3)
C17—C18—N5—B11.6 (8)C30—N8—Zn2—N10135.7 (5)
N1—B1—N5—C18123.4 (5)N7—N8—Zn2—N1048.9 (3)
N3—B1—N5—C18115.6 (5)C30—N8—Zn2—N12136.2 (5)
N1—B1—N5—N655.6 (5)N7—N8—Zn2—N1239.1 (3)

Experimental details

(Inm)(Ipm)(Iunt)
Crystal data
Chemical formula[Zn(C2H5)(C24H40BN6)][Zn(C2H5)(C24H40BN6)][Zn(C2H5)(C24H40BN6)]
Mr517.86517.86517.86
Crystal system, space groupMonoclinic, P21/cMonoclinic, P21/cMonoclinic, P21/c
Temperature (K)100100100
a, b, c (Å)30.803 (8), 9.796 (3), 19.157 (5)30.830 (4), 9.8047 (12), 19.170 (2)30.830 (4), 9.8047 (12), 19.170 (2)
β (°) 107.174 (4) 107.2112 (18) 107.2112 (18)
V3)5523 (2)5535.2 (12)5535.2 (12)
Z888
Radiation typeMo KαMo KαMo Kα
µ (mm1)0.910.910.91
Crystal size (mm)0.40 × 0.36 × 0.060.40 × 0.36 × 0.060.40 × 0.36 × 0.06
Data collection
DiffractometerBruker AXS SMART APEX CCD
diffractometer
Bruker AXS SMART APEX CCD
diffractometer
Bruker AXS SMART APEX CCD
diffractometer
Absorption correctionMulti-scan
(TWINABS; Bruker, 2008)
Multi-scan
(APEX2; Bruker, 2009)
Multi-scan
(APEX2; Bruker, 2009)
Tmin, Tmax0.591, 0.7460.606, 0.7460.606, 0.746
No. of measured, independent and
observed [I > 2σ(I)] reflections
26184, 11153, 9218 37325, 13453, 11426 36280, 13453, 11426
Rint0.0340.0380.037
(sin θ/λ)max1)0.6670.6670.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.049, 0.105, 1.09 0.061, 0.147, 1.08 0.074, 0.186, 1.25
No. of reflections111531345313453
No. of parameters640640639
H-atom treatmentH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrained
w = 1/[σ^2^(Fo^2^) + (0.032P)^2^ + 7.3785P]
where P = (Fo^2^ + 2Fc^2^)/3
w = 1/[σ2(Fo2) + (0.0114P)2 + 33.3251P]
where P = (Fo2 + 2Fc2)/3
w = 1/[σ^2^(Fo^2^) + (0.P)^2^ + 43.5858P]
where P = (Fo^2^ + 2Fc^2^)/3
Δρmax, Δρmin (e Å3)0.71, 0.481.69, 0.762.16, 0.89

Computer programs: APEX2 (Bruker, 2009), CrystalMaker (CrystalMaker Software Ltd, 2008), Mercury (CCDC, 2009; Macrae et al., 2008), SHELXTL (Bruker, 2003; Sheldrick, 2008), publCIF (Westrip, 2010), SHELXTL (Bruker, 2003; Sheldrick, 2008) , publCIF (Westrip, 2010).

 

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