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In the title compound, [Zn(C30H28BN6)(C4H3N2O2)]·CH3OH, the zinc ion is coordinated by three N atoms of the tridentate pyrazolyl groups, one of the carboxyl­ate O atoms and one N atom of the 1H-imidazole-4-carboxyl­ate ligand in a trigonal–bipyramidal geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049907/ng2159sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049907/ng2159Isup2.hkl
Contains datablock I

CCDC reference: 630194

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.053
  • wR factor = 0.128
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 300 Ang. PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C31 .. 5.14 su PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 31.00 A   3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1998); 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).

[Hydridotris(5-methyl-3-phenylpyrazol-1-yl)borato- κ3N2,N2',N2''](1H-imidazole-4-carboxylato-κ2N,O)zinc(II) top
Crystal data top
[Zn(C30H28BN6)(C4H3N2O2)]·CH4OF(000) = 1440
Mr = 691.89Dx = 1.340 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 15.371 (3) ÅCell parameters from 12851 reflections
b = 13.829 (3) Åθ = 1.9–27.8°
c = 16.357 (3) ŵ = 0.76 mm1
β = 99.46 (3)°T = 293 K
V = 3429.7 (12) Å3Prism, colorless
Z = 40.20 × 0.20 × 0.10 mm
Data collection top
Bruker 1K CCD
diffractometer
6734 independent reflections
Radiation source: fine-focus sealed tube4349 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
φ and ω scansθmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 1818
Tmin = 0.862, Tmax = 0.928k = 1717
42524 measured reflectionsl = 2020
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)] = 0.053H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.128 w = 1/[σ2(Fo2) + (0.0294P)2 + 6.1376P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max = 0.001
6734 reflectionsΔρmax = 0.42 e Å3
443 parametersΔρmin = 0.35 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00088 (15)
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
Zn10.62008 (3)0.17540 (3)0.79440 (3)0.03903 (15)
O20.75358 (17)0.13740 (17)0.78742 (17)0.0450 (7)
O10.87647 (19)0.1995 (2)0.7507 (2)0.0661 (9)
N10.5674 (2)0.0854 (2)0.6984 (2)0.0428 (8)
N20.5153 (2)0.0121 (2)0.7210 (2)0.0441 (8)
N30.4865 (2)0.2026 (2)0.8227 (2)0.0453 (8)
N40.4355 (2)0.1212 (2)0.8053 (2)0.0459 (8)
N50.6220 (2)0.0792 (2)0.8904 (2)0.0441 (8)
N60.5559 (2)0.0103 (2)0.8766 (2)0.0451 (8)
N70.6680 (2)0.3057 (2)0.7698 (2)0.0392 (8)
C330.7797 (3)0.3889 (3)0.7338 (3)0.0474 (10)
H120.83470.40570.72160.057*
B10.4795 (3)0.0204 (3)0.8027 (3)0.0477 (12)
C10.4531 (3)0.1476 (3)0.6696 (3)0.0668 (14)
H1A0.48390.18740.71300.100*
H1B0.44570.18250.61820.100*
H1C0.39620.13080.68240.100*
C20.5051 (3)0.0573 (3)0.6619 (3)0.0491 (11)
C30.5505 (3)0.0296 (3)0.6007 (3)0.0538 (11)
H30.55520.06350.55260.065*
C40.5883 (3)0.0598 (3)0.6249 (3)0.0449 (10)
C50.6416 (3)0.1218 (3)0.5794 (3)0.0467 (10)
C60.7006 (3)0.0819 (4)0.5337 (3)0.0664 (13)
H60.70750.01510.53270.080*
C70.7494 (3)0.1400 (4)0.4894 (3)0.0751 (15)
H70.78810.11210.45820.090*
C80.7409 (4)0.2377 (4)0.4913 (3)0.0741 (15)
H80.77440.27670.46210.089*
C90.6831 (4)0.2784 (4)0.5360 (3)0.0708 (14)
H90.67770.34530.53760.085*
C100.6326 (3)0.2215 (3)0.5790 (3)0.0582 (12)
H100.59220.25020.60790.070*
C110.2768 (3)0.0741 (4)0.7694 (3)0.0751 (15)
H11A0.27770.05210.71390.113*
H11B0.22110.10420.77210.113*
H11C0.28490.02000.80670.113*
C120.3497 (3)0.1459 (3)0.7937 (3)0.0503 (11)
C130.3442 (3)0.2438 (3)0.8058 (3)0.0543 (11)
H130.29310.28070.80190.065*
C140.4305 (3)0.2761 (3)0.8251 (3)0.0447 (10)
C150.4649 (3)0.3726 (3)0.8514 (3)0.0476 (10)
C160.4284 (3)0.4559 (3)0.8137 (3)0.0635 (13)
H160.37900.45220.77260.076*
C170.4655 (4)0.5449 (4)0.8373 (4)0.0763 (16)
H170.44020.60080.81220.092*
C180.5380 (4)0.5518 (4)0.8962 (4)0.0758 (16)
H180.56390.61180.90960.091*
C190.5733 (3)0.4703 (4)0.9363 (3)0.0670 (13)
H190.62170.47510.97850.080*
C200.5370 (3)0.3812 (3)0.9141 (3)0.0555 (12)
H200.56110.32610.94150.067*
C210.5126 (3)0.1443 (3)0.9399 (3)0.0701 (14)
H21A0.45190.12470.93330.105*
H21B0.52850.17690.99210.105*
H21C0.52070.18720.89570.105*
C220.5699 (3)0.0567 (3)0.9380 (3)0.0499 (11)
C230.6435 (3)0.0304 (3)0.9915 (3)0.0523 (11)
H230.66840.06321.03920.063*
C240.6746 (3)0.0551 (3)0.9612 (3)0.0460 (10)
C250.7471 (3)0.1173 (3)1.0003 (3)0.0483 (10)
C260.8178 (3)0.0789 (4)1.0544 (3)0.0661 (13)
H260.82120.01241.06300.079*
C270.8829 (4)0.1377 (5)1.0954 (3)0.0860 (17)
H270.92960.11051.13150.103*
C280.8800 (4)0.2356 (5)1.0838 (4)0.0879 (18)
H280.92360.27521.11240.106*
C290.8117 (4)0.2746 (4)1.0292 (4)0.0851 (17)
H290.80980.34091.01970.102*
C300.7457 (3)0.2161 (3)0.9882 (3)0.0665 (14)
H300.69950.24380.95190.080*
C310.8004 (3)0.2058 (3)0.7648 (3)0.0452 (10)
C320.7543 (2)0.3006 (2)0.7561 (3)0.0386 (9)
C340.6431 (3)0.3974 (3)0.7546 (3)0.0448 (10)
H340.58780.42230.75860.054*
C350.9714 (5)0.0894 (6)0.9143 (5)0.138 (3)
H35A1.02340.08630.95570.207*
H35B0.93060.04030.92510.207*
H35C0.94450.15190.91600.207*
O30.9930 (4)0.0753 (4)0.8403 (3)0.1275 (18)
H3A0.96120.10830.80600.191*
BH0.431 (2)0.038 (3)0.804 (2)0.050 (11)*
N120.7099 (2)0.4479 (2)0.7327 (2)0.0486 (9)
NH120.70840.50830.72000.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0406 (3)0.0243 (2)0.0527 (3)0.0040 (2)0.00940 (19)0.0033 (2)
O20.0468 (16)0.0191 (12)0.070 (2)0.0010 (11)0.0128 (14)0.0036 (12)
O10.0438 (18)0.0450 (18)0.113 (3)0.0054 (14)0.0232 (17)0.0057 (17)
N10.0436 (19)0.0349 (18)0.050 (2)0.0040 (15)0.0096 (16)0.0016 (15)
N20.0458 (19)0.0305 (17)0.056 (2)0.0059 (15)0.0079 (16)0.0021 (16)
N30.0362 (18)0.0332 (18)0.067 (2)0.0046 (14)0.0103 (16)0.0010 (16)
N40.0339 (18)0.0380 (19)0.067 (2)0.0069 (15)0.0107 (16)0.0046 (17)
N50.0424 (19)0.0345 (18)0.055 (2)0.0057 (15)0.0059 (16)0.0061 (16)
N60.047 (2)0.0319 (17)0.058 (2)0.0047 (15)0.0105 (17)0.0055 (16)
N70.0394 (17)0.0229 (16)0.057 (2)0.0002 (13)0.0130 (15)0.0012 (14)
C330.042 (2)0.030 (2)0.072 (3)0.0062 (18)0.014 (2)0.004 (2)
B10.048 (3)0.033 (2)0.063 (3)0.012 (2)0.011 (2)0.001 (2)
C10.074 (3)0.041 (3)0.081 (4)0.018 (2)0.001 (3)0.008 (2)
C20.054 (3)0.031 (2)0.058 (3)0.0039 (19)0.002 (2)0.002 (2)
C30.064 (3)0.044 (3)0.051 (3)0.004 (2)0.003 (2)0.007 (2)
C40.046 (2)0.038 (2)0.049 (3)0.0009 (18)0.002 (2)0.0064 (19)
C50.048 (2)0.045 (2)0.046 (3)0.001 (2)0.003 (2)0.003 (2)
C60.070 (3)0.055 (3)0.077 (4)0.011 (2)0.021 (3)0.011 (3)
C70.072 (3)0.084 (4)0.077 (4)0.004 (3)0.034 (3)0.008 (3)
C80.077 (4)0.074 (4)0.072 (4)0.025 (3)0.016 (3)0.009 (3)
C90.097 (4)0.051 (3)0.067 (3)0.015 (3)0.019 (3)0.004 (3)
C100.070 (3)0.055 (3)0.051 (3)0.004 (2)0.011 (2)0.001 (2)
C110.047 (3)0.080 (4)0.094 (4)0.016 (3)0.000 (3)0.004 (3)
C120.039 (2)0.057 (3)0.055 (3)0.009 (2)0.009 (2)0.003 (2)
C130.039 (2)0.052 (3)0.073 (3)0.007 (2)0.012 (2)0.004 (2)
C140.041 (2)0.042 (2)0.053 (3)0.0060 (19)0.0136 (19)0.0052 (19)
C150.044 (2)0.040 (2)0.062 (3)0.0054 (19)0.021 (2)0.002 (2)
C160.054 (3)0.048 (3)0.089 (4)0.015 (2)0.013 (3)0.002 (3)
C170.084 (4)0.043 (3)0.103 (5)0.018 (3)0.020 (3)0.002 (3)
C180.081 (4)0.044 (3)0.106 (5)0.004 (3)0.027 (3)0.015 (3)
C190.066 (3)0.062 (3)0.072 (4)0.004 (3)0.011 (3)0.014 (3)
C200.058 (3)0.047 (3)0.062 (3)0.000 (2)0.014 (2)0.005 (2)
C210.091 (4)0.035 (2)0.089 (4)0.010 (2)0.029 (3)0.015 (2)
C220.063 (3)0.030 (2)0.061 (3)0.003 (2)0.023 (2)0.010 (2)
C230.064 (3)0.042 (2)0.052 (3)0.008 (2)0.012 (2)0.012 (2)
C240.050 (2)0.038 (2)0.050 (3)0.0059 (19)0.009 (2)0.0089 (19)
C250.050 (2)0.050 (3)0.045 (3)0.004 (2)0.007 (2)0.004 (2)
C260.064 (3)0.064 (3)0.067 (3)0.004 (3)0.001 (3)0.011 (3)
C270.067 (4)0.112 (5)0.070 (4)0.005 (4)0.013 (3)0.005 (4)
C280.069 (4)0.095 (5)0.093 (5)0.016 (3)0.005 (3)0.016 (4)
C290.079 (4)0.057 (3)0.111 (5)0.011 (3)0.008 (4)0.001 (3)
C300.061 (3)0.053 (3)0.079 (4)0.002 (2)0.008 (3)0.002 (3)
C310.043 (2)0.033 (2)0.060 (3)0.0038 (18)0.009 (2)0.0026 (19)
C320.037 (2)0.0231 (19)0.056 (3)0.0002 (15)0.0094 (18)0.0002 (16)
C340.051 (2)0.0227 (18)0.063 (3)0.0046 (18)0.015 (2)0.0034 (18)
C350.159 (8)0.168 (8)0.088 (5)0.051 (6)0.025 (5)0.034 (5)
O30.148 (5)0.112 (4)0.123 (4)0.062 (3)0.026 (4)0.013 (3)
N120.054 (2)0.0203 (16)0.073 (3)0.0026 (15)0.0150 (18)0.0047 (16)
Geometric parameters (Å, º) top
Zn1—N72.012 (3)C11—H11B0.9600
Zn1—N52.056 (3)C11—H11C0.9600
Zn1—N12.062 (3)C12—C131.373 (6)
Zn1—O22.139 (3)C13—C141.387 (6)
Zn1—N32.210 (3)C13—H130.9300
O2—C311.280 (5)C14—C151.473 (6)
O1—C311.231 (5)C15—C161.382 (6)
N1—C41.342 (5)C15—C201.385 (6)
N1—N21.379 (4)C16—C171.384 (7)
N2—C21.353 (5)C16—H160.9300
N2—B11.530 (6)C17—C181.352 (7)
N3—C141.338 (5)C17—H170.9300
N3—N41.375 (4)C18—C191.371 (7)
N4—C121.346 (5)C18—H180.9300
N4—B11.553 (6)C19—C201.376 (6)
N5—C241.341 (5)C19—H190.9300
N5—N61.384 (4)C20—H200.9300
N6—C221.357 (5)C21—C221.501 (6)
N6—B11.546 (6)C21—H21A0.9600
N7—C341.335 (4)C21—H21B0.9600
N7—C321.383 (5)C21—H21C0.9600
C33—N121.346 (5)C22—C231.361 (6)
C33—C321.350 (5)C23—C241.396 (5)
C33—H120.9300C23—H230.9300
B1—BH1.10 (4)C24—C251.469 (6)
C1—C21.500 (6)C25—C301.381 (6)
C1—H1A0.9600C25—C261.388 (6)
C1—H1B0.9600C26—C271.377 (7)
C1—H1C0.9600C26—H260.9300
C2—C31.365 (6)C27—C281.367 (8)
C3—C41.396 (5)C27—H270.9300
C3—H30.9300C28—C291.371 (8)
C4—C51.469 (6)C28—H280.9300
C5—C61.382 (6)C29—C301.382 (7)
C5—C101.385 (6)C29—H290.9300
C6—C71.383 (7)C30—H300.9300
C6—H60.9300C31—C321.485 (5)
C7—C81.359 (7)C34—N121.338 (5)
C7—H70.9300C34—H340.9300
C8—C91.361 (7)C35—O31.322 (7)
C8—H80.9300C35—H35A0.9600
C9—C101.376 (6)C35—H35B0.9600
C9—H90.9300C35—H35C0.9600
C10—H100.9300O3—H3A0.8200
C11—C121.501 (6)N12—NH120.8600
C11—H11A0.9600
N7—Zn1—N5140.65 (13)N4—C12—C13108.2 (4)
N7—Zn1—N1119.95 (13)N4—C12—C11122.8 (4)
N5—Zn1—N198.35 (13)C13—C12—C11129.0 (4)
N7—Zn1—O279.85 (11)C12—C13—C14105.8 (4)
N5—Zn1—O289.35 (12)C12—C13—H13127.1
N1—Zn1—O294.09 (12)C14—C13—H13127.1
N7—Zn1—N3105.81 (12)N3—C14—C13110.2 (4)
N5—Zn1—N381.19 (13)N3—C14—C15119.6 (3)
N1—Zn1—N390.00 (13)C13—C14—C15130.1 (4)
O2—Zn1—N3170.15 (12)C16—C15—C20118.4 (4)
C31—O2—Zn1115.1 (2)C16—C15—C14121.7 (4)
C4—N1—N2106.4 (3)C20—C15—C14119.9 (4)
C4—N1—Zn1135.9 (3)C15—C16—C17119.9 (5)
N2—N1—Zn1114.4 (2)C15—C16—H16120.0
C2—N2—N1109.5 (3)C17—C16—H16120.0
C2—N2—B1131.4 (3)C18—C17—C16121.0 (5)
N1—N2—B1119.1 (3)C18—C17—H17119.5
C14—N3—N4106.3 (3)C16—C17—H17119.5
C14—N3—Zn1139.5 (3)C17—C18—C19119.9 (5)
N4—N3—Zn1109.6 (2)C17—C18—H18120.1
C12—N4—N3109.5 (3)C19—C18—H18120.1
C12—N4—B1130.2 (3)C18—C19—C20119.9 (5)
N3—N4—B1120.3 (3)C18—C19—H19120.0
C24—N5—N6107.1 (3)C20—C19—H19120.0
C24—N5—Zn1138.7 (3)C19—C20—C15120.8 (5)
N6—N5—Zn1113.7 (2)C19—C20—H20119.6
C22—N6—N5109.0 (3)C15—C20—H20119.6
C22—N6—B1130.4 (3)C22—C21—H21A109.5
N5—N6—B1120.5 (3)C22—C21—H21B109.5
C34—N7—C32105.8 (3)H21A—C21—H21B109.5
C34—N7—Zn1141.7 (3)C22—C21—H21C109.5
C32—N7—Zn1112.2 (2)H21A—C21—H21C109.5
N12—C33—C32106.7 (3)H21B—C21—H21C109.5
N12—C33—H12126.6N6—C22—C23107.9 (4)
C32—C33—H12126.6N6—C22—C21123.0 (4)
N2—B1—N6109.9 (4)C23—C22—C21129.1 (4)
N2—B1—N4108.2 (3)C22—C23—C24107.2 (4)
N6—B1—N4109.8 (3)C22—C23—H23126.4
N2—B1—BH108 (2)C24—C23—H23126.4
N6—B1—BH110.3 (19)N5—C24—C23108.8 (4)
N4—B1—BH110.9 (19)N5—C24—C25122.5 (4)
C2—C1—H1A109.5C23—C24—C25128.4 (4)
C2—C1—H1B109.5C30—C25—C26117.5 (4)
H1A—C1—H1B109.5C30—C25—C24121.6 (4)
C2—C1—H1C109.5C26—C25—C24120.8 (4)
H1A—C1—H1C109.5C27—C26—C25121.0 (5)
H1B—C1—H1C109.5C27—C26—H26119.5
N2—C2—C3108.2 (4)C25—C26—H26119.5
N2—C2—C1122.1 (4)C28—C27—C26120.9 (5)
C3—C2—C1129.7 (4)C28—C27—H27119.6
C2—C3—C4106.3 (4)C26—C27—H27119.6
C2—C3—H3126.9C27—C28—C29118.9 (5)
C4—C3—H3126.9C27—C28—H28120.5
N1—C4—C3109.7 (4)C29—C28—H28120.5
N1—C4—C5122.4 (4)C28—C29—C30120.6 (5)
C3—C4—C5127.9 (4)C28—C29—H29119.7
C6—C5—C10117.9 (4)C30—C29—H29119.7
C6—C5—C4120.7 (4)C25—C30—C29121.1 (5)
C10—C5—C4121.4 (4)C25—C30—H30119.5
C5—C6—C7120.8 (5)C29—C30—H30119.5
C5—C6—H6119.6O1—C31—O2126.7 (4)
C7—C6—H6119.6O1—C31—C32119.8 (4)
C8—C7—C6120.3 (5)O2—C31—C32113.4 (3)
C8—C7—H7119.9C33—C32—N7108.9 (3)
C6—C7—H7119.9C33—C32—C31132.0 (4)
C7—C8—C9119.7 (5)N7—C32—C31119.1 (3)
C7—C8—H8120.1N7—C34—N12109.7 (3)
C9—C8—H8120.1N7—C34—H34125.1
C8—C9—C10120.7 (5)N12—C34—H34125.1
C8—C9—H9119.6O3—C35—H35A109.5
C10—C9—H9119.6O3—C35—H35B109.5
C9—C10—C5120.5 (5)H35A—C35—H35B109.5
C9—C10—H10119.7O3—C35—H35C109.5
C5—C10—H10119.7H35A—C35—H35C109.5
C12—C11—H11A109.5H35B—C35—H35C109.5
C12—C11—H11B109.5C35—O3—H3A109.5
H11A—C11—H11B109.5C34—N12—C33108.9 (3)
C12—C11—H11C109.5C34—N12—NH12125.5
H11A—C11—H11C109.5C33—N12—NH12125.5
H11B—C11—H11C109.5
N7—Zn1—O2—C315.9 (3)C10—C5—C6—C70.4 (7)
N5—Zn1—O2—C31147.9 (3)C4—C5—C6—C7178.6 (4)
N1—Zn1—O2—C31113.8 (3)C5—C6—C7—C81.0 (8)
N7—Zn1—N1—C441.4 (4)C6—C7—C8—C91.0 (9)
N5—Zn1—N1—C4129.2 (4)C7—C8—C9—C100.5 (8)
O2—Zn1—N1—C439.3 (4)C8—C9—C10—C51.9 (8)
N3—Zn1—N1—C4149.7 (4)C6—C5—C10—C91.8 (7)
N7—Zn1—N1—N2162.6 (2)C4—C5—C10—C9180.0 (4)
N5—Zn1—N1—N226.8 (3)N3—N4—C12—C131.6 (5)
O2—Zn1—N1—N2116.7 (2)B1—N4—C12—C13177.5 (4)
N3—Zn1—N1—N254.3 (2)N3—N4—C12—C11176.9 (4)
C4—N1—N2—C20.3 (4)B1—N4—C12—C114.0 (7)
Zn1—N1—N2—C2162.6 (3)N4—C12—C13—C140.0 (5)
C4—N1—N2—B1179.4 (3)C11—C12—C13—C14178.4 (5)
Zn1—N1—N2—B117.7 (4)N4—N3—C14—C132.7 (5)
N7—Zn1—N3—C143.0 (5)Zn1—N3—C14—C13149.0 (4)
N5—Zn1—N3—C14143.3 (5)N4—N3—C14—C15173.4 (4)
N1—Zn1—N3—C14118.2 (5)Zn1—N3—C14—C1534.9 (7)
N7—Zn1—N3—N4154.1 (2)C12—C13—C14—N31.7 (5)
N5—Zn1—N3—N465.6 (3)C12—C13—C14—C15173.9 (4)
N1—Zn1—N3—N432.9 (3)N3—C14—C15—C16141.4 (4)
C14—N3—N4—C122.7 (4)C13—C14—C15—C1643.4 (7)
Zn1—N3—N4—C12158.2 (3)N3—C14—C15—C2037.1 (6)
C14—N3—N4—B1176.6 (4)C13—C14—C15—C20138.1 (5)
Zn1—N3—N4—B122.5 (4)C20—C15—C16—C171.9 (7)
N7—Zn1—N5—C2426.5 (5)C14—C15—C16—C17176.7 (4)
N1—Zn1—N5—C24140.5 (4)C15—C16—C17—C180.8 (8)
O2—Zn1—N5—C2446.5 (4)C16—C17—C18—C193.1 (9)
N3—Zn1—N5—C24130.8 (4)C17—C18—C19—C202.6 (8)
N7—Zn1—N5—N6163.0 (2)C18—C19—C20—C150.1 (7)
N1—Zn1—N5—N629.9 (3)C16—C15—C20—C192.3 (7)
O2—Zn1—N5—N6123.9 (3)C14—C15—C20—C19176.3 (4)
N3—Zn1—N5—N658.8 (2)N5—N6—C22—C230.9 (5)
C24—N5—N6—C221.5 (4)B1—N6—C22—C23175.8 (4)
Zn1—N5—N6—C22171.9 (3)N5—N6—C22—C21177.2 (4)
C24—N5—N6—B1175.6 (4)B1—N6—C22—C216.0 (7)
Zn1—N5—N6—B110.9 (4)N6—C22—C23—C240.0 (5)
N5—Zn1—N7—C34107.4 (5)C21—C22—C23—C24178.0 (4)
N1—Zn1—N7—C3487.4 (5)N6—N5—C24—C231.5 (4)
O2—Zn1—N7—C34176.3 (5)Zn1—N5—C24—C23169.4 (3)
N3—Zn1—N7—C3412.0 (5)N6—N5—C24—C25173.6 (4)
N5—Zn1—N7—C3280.6 (3)Zn1—N5—C24—C2515.5 (7)
N1—Zn1—N7—C3284.6 (3)C22—C23—C24—N50.9 (5)
O2—Zn1—N7—C324.3 (3)C22—C23—C24—C25173.8 (4)
N3—Zn1—N7—C32176.0 (3)N5—C24—C25—C3026.2 (7)
C2—N2—B1—N6111.0 (5)C23—C24—C25—C30147.9 (5)
N1—N2—B1—N669.4 (4)N5—C24—C25—C26157.1 (4)
C2—N2—B1—N4129.2 (4)C23—C24—C25—C2628.8 (7)
N1—N2—B1—N450.4 (5)C30—C25—C26—C271.2 (7)
C22—N6—B1—N2118.2 (4)C24—C25—C26—C27175.6 (5)
N5—N6—B1—N265.4 (4)C25—C26—C27—C280.3 (9)
C22—N6—B1—N4123.0 (4)C26—C27—C28—C291.2 (10)
N5—N6—B1—N453.4 (5)C27—C28—C29—C301.6 (10)
C12—N4—B1—N2104.3 (5)C26—C25—C30—C290.7 (8)
N3—N4—B1—N276.6 (5)C24—C25—C30—C29176.1 (5)
C12—N4—B1—N6135.8 (4)C28—C29—C30—C250.7 (9)
N3—N4—B1—N643.3 (5)Zn1—O2—C31—O1174.5 (4)
N1—N2—C2—C30.0 (5)Zn1—O2—C31—C325.8 (4)
B1—N2—C2—C3179.7 (4)N12—C33—C32—N70.6 (5)
N1—N2—C2—C1178.8 (4)N12—C33—C32—C31177.2 (4)
B1—N2—C2—C11.5 (7)C34—N7—C32—C330.5 (5)
N2—C2—C3—C40.3 (5)Zn1—N7—C32—C33175.3 (3)
C1—C2—C3—C4178.9 (4)C34—N7—C32—C31177.6 (4)
N2—N1—C4—C30.5 (4)Zn1—N7—C32—C312.8 (5)
Zn1—N1—C4—C3156.8 (3)O1—C31—C32—C330.5 (7)
N2—N1—C4—C5178.1 (3)O2—C31—C32—C33179.8 (4)
Zn1—N1—C4—C524.6 (6)O1—C31—C32—N7178.1 (4)
C2—C3—C4—N10.5 (5)O2—C31—C32—N72.2 (6)
C2—C3—C4—C5178.0 (4)C32—N7—C34—N120.2 (5)
N1—C4—C5—C6144.6 (4)Zn1—N7—C34—N12172.5 (3)
C3—C4—C5—C637.1 (7)N7—C34—N12—C330.2 (5)
N1—C4—C5—C1037.3 (6)C32—C33—N12—C340.5 (5)
C3—C4—C5—C10141.0 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···O10.821.932.728 (5)165
N12—NH12···O2i0.861.892.711 (4)160
Symmetry code: (i) x+3/2, y+1/2, z+3/2.
 

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