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In the title compound, [Zn(C7H5O2)(C30H28BN6)], the Zn atom is coordinated by three N atoms of the tridentate pyrazolyl groups and the carboxyl­ate O atoms of the benzoate ligand in an isobidentate manner due to a short-range inter­action between the Zn atom and the carbonyl O atom [2.593 (2) Å], giving a distorted trigonal–bipyrimidal environment.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029266/ym2007sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029266/ym2007Isup2.hkl
Contains datablock I

CCDC reference: 621558

Key indicators

  • Single-crystal X-ray study
  • T = 571 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.041
  • wR factor = 0.104
  • Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.110 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.84 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 1
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C37 H33 B1 N6 O2 Zn1 Atom count from _chemical_formula_moiety:C37 H32 B1 N6 O1 Zn1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Benzoato[hydridotris(3,5-methylphenylpyrazolyl)borato-κ3N,N',N'']zinc(II) top
Crystal data top
[Zn(C7H5O2)(C30H28BN6)]F(000) = 1392
Mr = 669.87Dx = 1.372 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 19653 reflections
a = 10.147 (2) Åθ = 1.7–27.8°
b = 23.561 (5) ŵ = 0.80 mm1
c = 13.776 (3) ÅT = 571 K
β = 100.09 (3)°Prism, green
V = 3242.4 (11) Å30.20 × 0.20 × 0.20 mm
Z = 4
Data collection top
Bruker 1K CCD
diffractometer
7014 independent reflections
Radiation source: fine-focus sealed tube3841 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.110
Detector resolution: 83.66 pixels mm-1θmax = 27.0°, θmin = 1.7°
φ and ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 3030
Tmin = 0.856, Tmax = 0.856l = 1717
69871 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.104 w = 1/[σ2(Fo2) + (0.0308P)2 + 2.4383P]
where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max < 0.001
7014 reflectionsΔρmax = 0.22 e Å3
432 parametersΔρmin = 0.42 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0020 (2)
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
Zn0.21168 (3)0.37394 (2)0.34738 (3)0.03957 (13)
N10.2196 (2)0.31063 (11)0.44808 (17)0.0409 (6)
N20.3163 (2)0.32156 (11)0.52889 (17)0.0411 (6)
N30.2634 (2)0.44022 (11)0.44140 (18)0.0413 (6)
N40.3658 (2)0.42576 (11)0.51725 (18)0.0431 (6)
N50.4114 (2)0.36146 (10)0.33572 (17)0.0400 (6)
N60.4868 (2)0.35450 (10)0.42779 (18)0.0399 (6)
O10.0942 (2)0.38152 (10)0.22263 (15)0.0524 (6)
O20.0434 (2)0.39215 (11)0.32829 (18)0.0635 (7)
C10.3809 (4)0.29232 (16)0.7050 (2)0.0624 (10)
H1A0.47200.28330.70060.094*
H1B0.34870.26600.74870.094*
H1C0.37640.33020.72980.094*
C20.2961 (3)0.28826 (14)0.6048 (2)0.0464 (8)
C30.1875 (3)0.25472 (14)0.5724 (2)0.0476 (8)
H30.15110.22740.60870.057*
C40.1420 (3)0.26934 (13)0.4745 (2)0.0409 (8)
C50.0295 (3)0.24481 (13)0.4057 (2)0.0434 (8)
C60.0711 (4)0.21580 (16)0.4397 (3)0.0660 (11)
H60.06740.21180.50730.079*
C70.1770 (4)0.19250 (18)0.3758 (3)0.0763 (12)
H70.24400.17330.40070.092*
C80.1842 (4)0.19746 (17)0.2766 (3)0.0722 (12)
H80.25650.18220.23370.087*
C90.0850 (4)0.22491 (18)0.2405 (3)0.0736 (12)
H90.08840.22770.17280.088*
C100.0208 (3)0.24866 (15)0.3047 (2)0.0571 (9)
H100.08760.26760.27930.069*
C110.4949 (4)0.46832 (16)0.6717 (3)0.0667 (11)
H11A0.46890.44230.71850.100*
H11B0.50570.50560.70020.100*
H11C0.57800.45610.65430.100*
C120.3889 (3)0.46982 (14)0.5811 (2)0.0478 (8)
C130.3020 (3)0.51236 (14)0.5462 (2)0.0517 (9)
H130.29560.54770.57510.062*
C140.2250 (3)0.49290 (13)0.4593 (2)0.0430 (8)
C150.1200 (3)0.52422 (13)0.3930 (2)0.0441 (8)
C160.0376 (3)0.56105 (14)0.4346 (3)0.0556 (9)
H160.04810.56450.50280.067*
C170.0590 (4)0.59219 (17)0.3753 (4)0.0701 (11)
H170.11340.61670.40350.084*
C180.0756 (4)0.58741 (18)0.2749 (4)0.0779 (13)
H180.14120.60860.23500.093*
C190.0045 (4)0.55135 (17)0.2332 (3)0.0676 (11)
H190.00770.54790.16490.081*
C200.1033 (3)0.52005 (15)0.2915 (3)0.0556 (9)
H200.15850.49630.26250.067*
C210.7190 (3)0.32762 (16)0.5077 (3)0.0597 (10)
H21A0.72480.35930.55210.090*
H21B0.80340.32260.48630.090*
H21C0.69770.29390.54090.090*
C220.6124 (3)0.33851 (13)0.4205 (2)0.0430 (8)
C230.6193 (3)0.33556 (13)0.3225 (2)0.0464 (8)
H230.69390.32570.29540.056*
C240.4931 (3)0.35017 (13)0.2706 (2)0.0396 (7)
C250.4494 (3)0.35318 (13)0.1637 (2)0.0427 (8)
C260.5172 (4)0.32175 (16)0.1021 (3)0.0595 (10)
H260.59010.29960.12940.071*
C270.4773 (4)0.3232 (2)0.0018 (3)0.0784 (13)
H270.52300.30180.03830.094*
C280.3710 (5)0.3559 (2)0.0399 (3)0.0838 (14)
H280.34380.35630.10800.101*
C290.3046 (4)0.38819 (18)0.0191 (3)0.0688 (11)
H290.23310.41090.00900.083*
C300.3441 (3)0.38690 (14)0.1204 (2)0.0505 (9)
H300.29910.40910.15990.061*
C310.0201 (3)0.39527 (14)0.2441 (3)0.0465 (8)
C320.1228 (3)0.41719 (14)0.1613 (2)0.0455 (8)
C330.0993 (4)0.41836 (19)0.0668 (3)0.0781 (13)
H330.01940.40400.05250.094*
C340.1942 (5)0.4409 (2)0.0079 (3)0.0989 (16)
H340.17810.44150.07230.119*
C350.3108 (4)0.4620 (2)0.0127 (4)0.0879 (14)
H350.37440.47710.03750.105*
C360.3340 (4)0.46117 (19)0.1055 (4)0.0855 (14)
H360.41380.47580.11940.103*
C370.2408 (3)0.43883 (16)0.1806 (3)0.0663 (11)
H370.25810.43840.24470.080*
B0.4267 (3)0.36598 (16)0.5221 (3)0.0415 (9)
BH0.507 (2)0.3617 (10)0.5870 (18)0.031 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0374 (2)0.0443 (2)0.0348 (2)0.00498 (18)0.00021 (14)0.00047 (19)
N10.0411 (15)0.0457 (17)0.0340 (15)0.0041 (13)0.0008 (12)0.0012 (12)
N20.0464 (15)0.0433 (16)0.0314 (14)0.0056 (13)0.0010 (12)0.0003 (12)
N30.0392 (14)0.0426 (17)0.0408 (15)0.0053 (12)0.0032 (12)0.0021 (13)
N40.0430 (15)0.0433 (17)0.0401 (15)0.0013 (13)0.0005 (12)0.0054 (13)
N50.0390 (14)0.0475 (17)0.0314 (14)0.0061 (12)0.0004 (12)0.0024 (12)
N60.0350 (14)0.0444 (16)0.0377 (15)0.0054 (11)0.0008 (12)0.0020 (12)
O10.0404 (12)0.0680 (16)0.0453 (13)0.0103 (12)0.0019 (10)0.0028 (12)
O20.0666 (16)0.0759 (19)0.0462 (15)0.0090 (13)0.0053 (13)0.0051 (13)
C10.085 (3)0.061 (2)0.037 (2)0.008 (2)0.0010 (19)0.0036 (18)
C20.055 (2)0.049 (2)0.0341 (18)0.0151 (17)0.0072 (16)0.0025 (16)
C30.057 (2)0.046 (2)0.041 (2)0.0052 (18)0.0116 (16)0.0049 (17)
C40.0428 (18)0.041 (2)0.0401 (19)0.0070 (15)0.0112 (15)0.0001 (15)
C50.0440 (19)0.040 (2)0.047 (2)0.0062 (15)0.0108 (16)0.0004 (16)
C60.072 (3)0.075 (3)0.054 (2)0.012 (2)0.022 (2)0.006 (2)
C70.059 (3)0.086 (3)0.088 (3)0.022 (2)0.025 (2)0.011 (3)
C80.058 (3)0.075 (3)0.079 (3)0.007 (2)0.001 (2)0.015 (2)
C90.075 (3)0.086 (3)0.054 (2)0.018 (2)0.004 (2)0.003 (2)
C100.060 (2)0.063 (2)0.047 (2)0.0174 (19)0.0061 (18)0.0020 (19)
C110.072 (3)0.070 (3)0.053 (2)0.011 (2)0.0050 (19)0.014 (2)
C120.0481 (19)0.048 (2)0.046 (2)0.0084 (17)0.0070 (16)0.0108 (17)
C130.067 (2)0.036 (2)0.053 (2)0.0011 (18)0.0145 (18)0.0086 (17)
C140.0480 (19)0.038 (2)0.046 (2)0.0002 (16)0.0171 (16)0.0021 (16)
C150.0460 (19)0.0330 (19)0.056 (2)0.0027 (15)0.0163 (16)0.0008 (16)
C160.060 (2)0.048 (2)0.065 (2)0.0039 (18)0.0252 (19)0.0001 (19)
C170.059 (2)0.057 (3)0.099 (3)0.020 (2)0.026 (2)0.007 (2)
C180.060 (3)0.069 (3)0.102 (4)0.020 (2)0.007 (3)0.025 (3)
C190.068 (3)0.069 (3)0.062 (3)0.008 (2)0.004 (2)0.014 (2)
C200.057 (2)0.052 (2)0.060 (2)0.0104 (18)0.0141 (18)0.0045 (19)
C210.0402 (19)0.068 (3)0.066 (2)0.0099 (18)0.0054 (17)0.003 (2)
C220.0351 (17)0.0364 (19)0.055 (2)0.0032 (14)0.0002 (15)0.0005 (16)
C230.0379 (18)0.048 (2)0.054 (2)0.0054 (15)0.0121 (16)0.0005 (17)
C240.0404 (18)0.0362 (18)0.0433 (19)0.0015 (14)0.0105 (15)0.0007 (15)
C250.0427 (18)0.045 (2)0.0422 (19)0.0036 (15)0.0119 (16)0.0037 (15)
C260.060 (2)0.065 (3)0.059 (2)0.0076 (19)0.0245 (19)0.001 (2)
C270.090 (3)0.099 (4)0.052 (3)0.006 (3)0.030 (2)0.013 (2)
C280.095 (3)0.119 (4)0.038 (2)0.002 (3)0.014 (2)0.001 (2)
C290.067 (2)0.093 (3)0.046 (2)0.012 (2)0.0070 (19)0.009 (2)
C300.051 (2)0.059 (2)0.0421 (19)0.0040 (17)0.0103 (16)0.0006 (17)
C310.045 (2)0.044 (2)0.048 (2)0.0003 (15)0.0004 (17)0.0001 (16)
C320.0358 (17)0.051 (2)0.047 (2)0.0003 (15)0.0004 (15)0.0033 (17)
C330.062 (2)0.118 (4)0.051 (2)0.032 (2)0.001 (2)0.005 (2)
C340.097 (4)0.142 (5)0.051 (3)0.034 (3)0.003 (2)0.016 (3)
C350.068 (3)0.098 (4)0.085 (4)0.016 (3)0.021 (3)0.024 (3)
C360.044 (2)0.093 (3)0.116 (4)0.018 (2)0.004 (3)0.033 (3)
C370.046 (2)0.078 (3)0.075 (3)0.010 (2)0.0122 (19)0.020 (2)
B0.0384 (19)0.048 (3)0.035 (2)0.0051 (18)0.0022 (16)0.0023 (18)
Geometric parameters (Å, º) top
Zn—O11.920 (2)C14—C151.474 (4)
Zn—N12.029 (3)C15—C201.383 (4)
Zn—N32.038 (3)C15—C161.396 (4)
Zn—N52.081 (2)C16—C171.373 (5)
Zn—C312.576 (3)C16—H160.9300
N1—C41.341 (4)C17—C181.368 (5)
N1—N21.373 (3)C17—H170.9300
N2—C21.352 (4)C18—C191.370 (5)
N2—B1.548 (4)C18—H180.9300
N3—C141.337 (4)C19—C201.383 (5)
N3—N41.381 (3)C19—H190.9300
N4—C121.354 (4)C20—H200.9300
N4—B1.535 (4)C21—C221.491 (4)
N5—C241.350 (4)C21—H21A0.9600
N5—N61.372 (3)C21—H21B0.9600
N6—C221.349 (4)C21—H21C0.9600
N6—B1.552 (4)C22—C231.367 (4)
O1—C311.288 (4)C23—C241.396 (4)
O2—C311.226 (4)C23—H230.9300
C1—C21.496 (4)C24—C251.464 (4)
C1—H1A0.9600C25—C301.380 (4)
C1—H1B0.9600C25—C261.395 (4)
C1—H1C0.9600C26—C271.371 (5)
C2—C31.366 (4)C26—H260.9300
C3—C41.390 (4)C27—C281.367 (6)
C3—H30.9300C27—H270.9300
C4—C51.469 (4)C28—C291.373 (5)
C5—C61.377 (5)C28—H280.9300
C5—C101.381 (4)C29—C301.383 (4)
C6—C71.379 (5)C29—H290.9300
C6—H60.9300C30—H300.9300
C7—C81.361 (5)C31—C321.496 (4)
C7—H70.9300C32—C331.364 (5)
C8—C91.362 (5)C32—C371.370 (5)
C8—H80.9300C33—C341.385 (5)
C9—C101.384 (5)C33—H330.9300
C9—H90.9300C34—C351.359 (6)
C10—H100.9300C34—H340.9300
C11—C121.498 (4)C35—C361.340 (6)
C11—H11A0.9600C35—H350.9300
C11—H11B0.9600C36—C371.377 (5)
C11—H11C0.9600C36—H360.9300
C12—C131.365 (4)C37—H370.9300
C13—C141.387 (4)B—BH1.11 (2)
C13—H130.9300
O1—Zn—N1128.63 (10)C20—C15—C16118.9 (3)
O1—Zn—N3123.21 (10)C20—C15—C14122.5 (3)
N1—Zn—N398.85 (10)C16—C15—C14118.5 (3)
O1—Zn—N5113.83 (10)C17—C16—C15120.2 (4)
N1—Zn—N591.52 (10)C17—C16—H16119.9
N3—Zn—N590.64 (10)C15—C16—H16119.9
O2—Zn—O156.04 (9)C18—C17—C16120.5 (4)
O2—Zn—N394.53 (9)C18—C17—H17119.8
O2—Zn—N196.33 (9)C16—C17—H17119.8
O2—Zn—N5169.81 (9)C17—C18—C19119.8 (4)
O1—Zn—C3128.86 (10)C17—C18—H18120.1
N1—Zn—C31116.36 (11)C19—C18—H18120.1
N3—Zn—C31108.07 (10)C18—C19—C20120.7 (4)
N5—Zn—C31142.37 (10)C18—C19—H19119.7
C4—N1—N2106.6 (2)C20—C19—H19119.7
C4—N1—Zn139.8 (2)C15—C20—C19119.8 (3)
N2—N1—Zn110.70 (19)C15—C20—H20120.1
C2—N2—N1109.6 (3)C19—C20—H20120.1
C2—N2—B130.5 (3)C22—C21—H21A109.5
N1—N2—B120.0 (2)C22—C21—H21B109.5
C14—N3—N4107.1 (2)H21A—C21—H21B109.5
C14—N3—Zn141.0 (2)C22—C21—H21C109.5
N4—N3—Zn111.58 (18)H21A—C21—H21C109.5
C12—N4—N3108.9 (2)H21B—C21—H21C109.5
C12—N4—B130.8 (3)N6—C22—C23107.5 (3)
N3—N4—B120.2 (2)N6—C22—C21123.4 (3)
C24—N5—N6106.4 (2)C23—C22—C21129.2 (3)
C24—N5—Zn143.0 (2)C22—C23—C24106.9 (3)
N6—N5—Zn109.80 (17)C22—C23—H23126.5
C22—N6—N5110.3 (2)C24—C23—H23126.5
C22—N6—B128.7 (3)N5—C24—C23108.9 (3)
N5—N6—B121.0 (2)N5—C24—C25123.1 (3)
C31—O1—Zn105.1 (2)C23—C24—C25128.0 (3)
C2—C1—H1A109.5C30—C25—C26118.0 (3)
C2—C1—H1B109.5C30—C25—C24122.6 (3)
H1A—C1—H1B109.5C26—C25—C24119.5 (3)
C2—C1—H1C109.5C27—C26—C25120.7 (4)
H1A—C1—H1C109.5C27—C26—H26119.7
H1B—C1—H1C109.5C25—C26—H26119.7
N2—C2—C3107.8 (3)C28—C27—C26120.6 (4)
N2—C2—C1122.4 (3)C28—C27—H27119.7
C3—C2—C1129.8 (3)C26—C27—H27119.7
C2—C3—C4106.6 (3)C27—C28—C29119.8 (4)
C2—C3—H3126.7C27—C28—H28120.1
C4—C3—H3126.7C29—C28—H28120.1
N1—C4—C3109.4 (3)C28—C29—C30120.0 (4)
N1—C4—C5122.5 (3)C28—C29—H29120.0
C3—C4—C5128.1 (3)C30—C29—H29120.0
C6—C5—C10117.1 (3)C25—C30—C29121.0 (3)
C6—C5—C4120.9 (3)C25—C30—H30119.5
C10—C5—C4122.0 (3)C29—C30—H30119.5
C5—C6—C7121.4 (4)O2—C31—O1122.2 (3)
C5—C6—H6119.3O2—C31—C32121.3 (3)
C7—C6—H6119.3O1—C31—C32116.5 (3)
C8—C7—C6120.4 (4)O2—C31—Zn76.95 (19)
C8—C7—H7119.8O1—C31—Zn46.02 (14)
C6—C7—H7119.8C32—C31—Zn159.2 (2)
C7—C8—C9119.7 (4)C33—C32—C37118.9 (3)
C7—C8—H8120.2C33—C32—C31121.3 (3)
C9—C8—H8120.2C37—C32—C31119.7 (3)
C8—C9—C10119.9 (4)C32—C33—C34120.1 (4)
C8—C9—H9120.0C32—C33—H33120.0
C10—C9—H9120.0C34—C33—H33120.0
C5—C10—C9121.5 (3)C35—C34—C33120.2 (4)
C5—C10—H10119.3C35—C34—H34119.9
C9—C10—H10119.3C33—C34—H34119.9
C12—C11—H11A109.5C36—C35—C34119.9 (4)
C12—C11—H11B109.5C36—C35—H35120.1
H11A—C11—H11B109.5C34—C35—H35120.1
C12—C11—H11C109.5C35—C36—C37120.6 (4)
H11A—C11—H11C109.5C35—C36—H36119.7
H11B—C11—H11C109.5C37—C36—H36119.7
N4—C12—C13107.8 (3)C32—C37—C36120.3 (4)
N4—C12—C11122.7 (3)C32—C37—H37119.8
C13—C12—C11129.5 (3)C36—C37—H37119.8
C12—C13—C14107.0 (3)N4—B—N2109.4 (2)
C12—C13—H13126.5N4—B—N6109.7 (3)
C14—C13—H13126.5N2—B—N6109.1 (3)
N3—C14—C13109.1 (3)N4—B—BH110.7 (13)
N3—C14—C15123.6 (3)N2—B—BH109.2 (13)
C13—C14—C15127.3 (3)N6—B—BH108.6 (13)
O1—Zn—N1—C421.7 (4)N3—C14—C15—C2036.8 (5)
N3—Zn—N1—C4124.8 (3)C13—C14—C15—C20140.9 (4)
N5—Zn—N1—C4144.3 (3)N3—C14—C15—C16145.6 (3)
C31—Zn—N1—C49.5 (4)C13—C14—C15—C1636.6 (5)
O1—Zn—N1—N2178.82 (16)C20—C15—C16—C170.5 (5)
N3—Zn—N1—N232.30 (19)C14—C15—C16—C17178.2 (3)
N5—Zn—N1—N258.59 (19)C15—C16—C17—C180.1 (6)
C31—Zn—N1—N2147.61 (18)C16—C17—C18—C190.0 (6)
C4—N1—N2—C21.5 (3)C17—C18—C19—C200.7 (6)
Zn—N1—N2—C2163.30 (19)C16—C15—C20—C191.2 (5)
C4—N1—N2—B177.7 (3)C14—C15—C20—C19178.8 (3)
Zn—N1—N2—B17.5 (3)C18—C19—C20—C151.3 (6)
O1—Zn—N3—C1417.1 (4)N5—N6—C22—C230.6 (3)
N1—Zn—N3—C14131.9 (3)B—N6—C22—C23178.0 (3)
N5—Zn—N3—C14136.5 (3)N5—N6—C22—C21179.9 (3)
C31—Zn—N3—C1410.3 (4)B—N6—C22—C211.3 (5)
O1—Zn—N3—N4169.65 (17)N6—C22—C23—C240.2 (4)
N1—Zn—N3—N441.4 (2)C21—C22—C23—C24179.4 (3)
N5—Zn—N3—N450.29 (19)N6—N5—C24—C230.6 (3)
C31—Zn—N3—N4162.91 (18)Zn—N5—C24—C23167.1 (3)
C14—N3—N4—C120.1 (3)N6—N5—C24—C25179.8 (3)
Zn—N3—N4—C12175.4 (2)Zn—N5—C24—C2512.5 (5)
C14—N3—N4—B176.2 (3)C22—C23—C24—N50.3 (4)
Zn—N3—N4—B0.6 (3)C22—C23—C24—C25179.8 (3)
O1—Zn—N5—C2410.4 (4)N5—C24—C25—C3025.3 (5)
N1—Zn—N5—C24123.6 (3)C23—C24—C25—C30155.2 (3)
N3—Zn—N5—C24137.6 (3)N5—C24—C25—C26155.9 (3)
C31—Zn—N5—C2416.1 (4)C23—C24—C25—C2623.6 (5)
O1—Zn—N5—N6177.86 (17)C30—C25—C26—C271.9 (5)
N1—Zn—N5—N643.88 (18)C24—C25—C26—C27179.2 (3)
N3—Zn—N5—N655.00 (19)C25—C26—C27—C280.5 (6)
C31—Zn—N5—N6176.50 (17)C26—C27—C28—C290.9 (7)
C24—N5—N6—C220.8 (3)C27—C28—C29—C301.0 (7)
Zn—N5—N6—C22171.39 (19)C26—C25—C30—C291.9 (5)
C24—N5—N6—B177.9 (3)C24—C25—C30—C29179.2 (3)
Zn—N5—N6—B9.9 (3)C28—C29—C30—C250.5 (6)
N1—Zn—O1—C3174.2 (2)Zn—O1—C31—O212.0 (4)
N3—Zn—O1—C3165.2 (2)Zn—O1—C31—C32166.1 (2)
N5—Zn—O1—C31172.9 (2)O1—Zn—C31—O2169.6 (3)
N1—N2—C2—C31.3 (3)N1—Zn—C31—O246.6 (2)
B—N2—C2—C3177.7 (3)N3—Zn—C31—O263.4 (2)
N1—N2—C2—C1176.8 (3)N5—Zn—C31—O2179.68 (17)
B—N2—C2—C14.1 (5)N1—Zn—C31—O1123.0 (2)
N2—C2—C3—C40.6 (4)N3—Zn—C31—O1127.0 (2)
C1—C2—C3—C4177.3 (3)N5—Zn—C31—O110.7 (3)
N2—N1—C4—C31.1 (3)O1—Zn—C31—C3237.4 (6)
Zn—N1—C4—C3156.6 (2)N1—Zn—C31—C32160.4 (6)
N2—N1—C4—C5177.9 (3)N3—Zn—C31—C3289.6 (7)
Zn—N1—C4—C524.4 (5)N5—Zn—C31—C3226.7 (7)
C2—C3—C4—N10.3 (4)O2—C31—C32—C33177.1 (4)
C2—C3—C4—C5178.6 (3)O1—C31—C32—C334.8 (5)
N1—C4—C5—C6160.4 (3)Zn—C31—C32—C3334.1 (9)
C3—C4—C5—C620.8 (5)O2—C31—C32—C375.7 (5)
N1—C4—C5—C1020.9 (5)O1—C31—C32—C37172.4 (3)
C3—C4—C5—C10157.8 (3)Zn—C31—C32—C37143.1 (6)
C10—C5—C6—C71.2 (6)C37—C32—C33—C340.4 (6)
C4—C5—C6—C7179.9 (3)C31—C32—C33—C34177.6 (4)
C5—C6—C7—C80.4 (6)C32—C33—C34—C350.3 (8)
C6—C7—C8—C90.9 (7)C33—C34—C35—C360.0 (8)
C7—C8—C9—C101.4 (7)C34—C35—C36—C370.2 (8)
C6—C5—C10—C90.6 (5)C33—C32—C37—C360.2 (6)
C4—C5—C10—C9179.4 (3)C31—C32—C37—C36177.5 (4)
C8—C9—C10—C50.6 (6)C35—C36—C37—C320.1 (7)
N3—N4—C12—C130.2 (4)C12—N4—B—N2115.4 (3)
B—N4—C12—C13175.7 (3)N3—N4—B—N259.7 (3)
N3—N4—C12—C11179.5 (3)C12—N4—B—N6124.9 (3)
B—N4—C12—C115.1 (5)N3—N4—B—N660.0 (3)
N4—C12—C13—C140.2 (4)C2—N2—B—N4109.2 (3)
C11—C12—C13—C14179.4 (3)N1—N2—B—N471.9 (3)
N4—N3—C14—C130.0 (3)C2—N2—B—N6130.7 (3)
Zn—N3—C14—C13173.4 (3)N1—N2—B—N648.2 (3)
N4—N3—C14—C15178.1 (3)C22—N6—B—N4124.9 (3)
Zn—N3—C14—C158.5 (5)N5—N6—B—N453.5 (3)
C12—C13—C14—N30.1 (4)C22—N6—B—N2115.2 (3)
C12—C13—C14—C15178.1 (3)N5—N6—B—N266.4 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C30—H30···O10.932.473.111 (4)126
C16—H16···O2i0.932.553.438 (5)160
Symmetry code: (i) x, y+1, z+1.
 

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