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In the crystal structure of the title compound, [Zn{K(C30H30N20O10)(H2O)}Cl(H2O)][ZnCl4]·5H2O, the [(H2O)3ClZn]+ cation links adjacent [(C30H30N20O10)(H2O)K]+ cations into a polycationic chain. The chain is surrounded by water mol­ecules and disordered [ZnCl4]2− anions and they interact to form a hydrogen-bonded layer structure. One water mol­ecule is encapsulated by the cryptand. The cryptand and the encapsulated water mol­ecule, as well as the K and Zn atoms, one coordinated water mol­ecule and one free water mol­ecule, lie on special positions of site symmetry m.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012845/bh6002sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012845/bh6002Isup2.hkl
Contains datablock I

CCDC reference: 274328

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.044
  • wR factor = 0.134
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for Cl3' PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Zn2 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cl3 PLAT420_ALERT_2_B D-H Without Acceptor O3W - H3W1 ... ? PLAT480_ALERT_4_B Long H...A H-Bond Reported H4# .. O1W .. 3.04 Ang. PLAT731_ALERT_1_B Bond Calc 0.87(5), Rep 0.860(10) ...... 5.00 su-Rat O5W -H5W1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O5W -H5W2 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O5W -H8# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O5W -H8# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.87(5), Rep 0.860(10) ...... 5.00 su-Rat O5W -H7# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.87(5), Rep 0.860(10) ...... 5.00 su-Rat O5W -H7# 1.555 1.555
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Zn2 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Zn2' PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Cl3 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Cl4 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Cl3' PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Cl4' PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.11 PLAT220_ALERT_2_C Large Non-Solvent Cl Ueq(max)/Ueq(min) ... 2.87 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for Cl2' PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for Cl4' PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc. PLAT702_ALERT_1_C Angle Calc 70.25(4), Rep 70.30(10), Dev.. 1.25 Sigma O1 -K1 -O3 1.555 1.555 1.555 PLAT702_ALERT_1_C Angle Calc 70.25(4), Rep 70.30(10), Dev.. 1.25 Sigma O1 -K1 -O3 1.555 1.555 7.575 PLAT702_ALERT_1_C Angle Calc 100.15(3), Rep 100.20(10), Dev.. 1.67 Sigma O3 -K1 -CL1 1.555 1.555 1.555 PLAT702_ALERT_1_C Angle Calc 100.15(3), Rep 100.20(10), Dev.. 1.67 Sigma O3 -K1 -CL1 7.575 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 9 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O4W -H4W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O4W -H4W2 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 70.25(4), Rep 70.30(10) ...... 2.50 su-Rat O1 -K1 -O3 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 100.15(3), Rep 100.20(10) ...... 3.33 su-Rat O3 -K1 -CL1 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 113.17(4), Rep 113.20(10) ...... 2.50 su-Rat O5 -K1 -CL1 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 108(6), Rep 108(2) ...... 3.00 su-Rat H5W1 -O5W -H5W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H2# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O4W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O4W -H6# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.82(3), Rep 1.830(10) ...... 3.00 su-Rat H6# -O5W 1.555 1.555
2 ALERT level A = In general: serious problem 10 ALERT level B = Potentially serious problem 30 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 31 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly-[[[triaquazinc(II)]-µ-chloro-[aquacucurbit[5]urilpotassium(I)]] tetrachlorozincate(II) pentahydrate] top
Crystal data top
[ZnKCl(C30H30N20O10)(H2O)4][ZnCl4]·5H2OF(000) = 2736
Mr = 1339.97Dx = 1.853 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 7889 reflections
a = 13.3944 (5) Åθ = 2.3–28.0°
b = 13.6063 (6) ŵ = 1.46 mm1
c = 26.354 (1) ÅT = 295 K
V = 4803.0 (3) Å3Block, colorless
Z = 40.40 × 0.22 × 0.15 mm
Data collection top
Bruker APEX area-detector
diffractometer
5703 independent reflections
Radiation source: fine-focus sealed tube4854 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
φ and ω scansθmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1617
Tmin = 0.538, Tmax = 0.811k = 1717
39547 measured reflectionsl = 3333
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.134H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0887P)2 + 2.5416P]
where P = (Fo2 + 2Fc2)/3
5703 reflections(Δ/σ)max = 0.001
424 parametersΔρmax = 0.80 e Å3
30 restraintsΔρmin = 0.38 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.08381 (3)0.75000.58755 (1)0.0327 (1)
Zn20.5266 (3)0.25000.7940 (1)0.0403 (5)0.50
Zn2'0.5142 (4)0.25000.7915 (2)0.068 (1)0.50
K10.47198 (7)0.75000.55046 (3)0.0450 (2)
Cl10.21954 (6)0.75000.53205 (3)0.0381 (2)
Cl20.6093 (6)0.3884 (5)0.8147 (3)0.075 (2)0.50
Cl30.5369 (4)0.25000.7064 (1)0.0471 (7)0.50
Cl40.3828 (3)0.25000.8394 (2)0.0751 (8)0.50
Cl2'0.5974 (6)0.3865 (5)0.8226 (3)0.079 (2)0.50
Cl3'0.5222 (8)0.25000.7067 (3)0.135 (3)0.50
Cl4'0.3525 (3)0.25000.8107 (2)0.089 (1)0.50
O10.4574 (2)0.75000.6515 (1)0.053 (1)
O20.8853 (2)0.75000.7302 (1)0.060 (1)
O30.4983 (1)0.5622 (1)0.58681 (7)0.042 (1)
O40.9266 (1)0.5659 (2)0.66046 (8)0.049 (1)
O50.5730 (1)0.6388 (1)0.48063 (7)0.040 (1)
O61.0078 (1)0.6312 (1)0.54782 (7)0.036 (1)
O1w0.0527 (2)0.75000.6261 (1)0.053 (1)
O2w0.1299 (1)0.6355 (1)0.6344 (1)0.044 (1)
O3w0.7034 (5)0.75000.5892 (3)0.141 (2)
O4w0.2986 (2)0.5355 (2)0.6219 (1)0.067 (1)
O5w0.3448 (4)0.3878 (3)0.6844 (2)0.130 (2)
O6w0.4213 (3)0.75000.4177 (2)0.092 (2)
N10.7353 (2)0.6684 (3)0.7388 (1)0.060 (1)
N20.5657 (2)0.6686 (2)0.7047 (1)0.053 (1)
N30.5924 (2)0.5201 (2)0.6567 (1)0.051 (1)
N40.7665 (2)0.5270 (2)0.6856 (1)0.056 (1)
N50.6450 (2)0.4749 (2)0.5807 (1)0.044 (1)
N60.8179 (2)0.4797 (2)0.6093 (1)0.045 (1)
N70.7021 (1)0.5330 (2)0.4994 (1)0.039 (1)
N80.8767 (1)0.5309 (2)0.5267 (1)0.037 (1)
N90.7326 (1)0.6618 (2)0.4506 (1)0.038 (1)
N100.9069 (1)0.6608 (2)0.4787 (1)0.036 (1)
C10.5222 (3)0.75000.6837 (1)0.049 (1)
C20.5324 (2)0.5708 (3)0.6941 (1)0.058 (1)
C30.6310 (2)0.6941 (3)0.7465 (1)0.060 (1)
C40.7728 (2)0.5706 (3)0.7357 (1)0.066 (1)
C50.7940 (3)0.75000.7352 (1)0.055 (1)
C60.6844 (2)0.4669 (2)0.6670 (1)0.055 (1)
C70.5713 (2)0.5234 (2)0.6061 (1)0.039 (1)
C80.7197 (2)0.4346 (2)0.6140 (1)0.050 (1)
C90.8449 (2)0.5278 (2)0.6524 (1)0.046 (1)
C100.6440 (2)0.4610 (2)0.5265 (1)0.041 (1)
C110.6604 (2)0.6138 (2)0.4775 (1)0.035 (1)
C120.8056 (2)0.5203 (2)0.4851 (1)0.038 (1)
C130.8857 (2)0.4619 (2)0.5684 (1)0.044 (1)
C140.9361 (2)0.6110 (2)0.5206 (1)0.031 (1)
C150.9546 (2)0.75000.4614 (1)0.036 (1)
C160.8269 (2)0.6106 (2)0.4516 (1)0.037 (1)
C170.7137 (3)0.75000.4223 (1)0.040 (1)
H1w10.064 (3)0.699 (1)0.644 (1)0.064*
H2w10.088 (2)0.590 (2)0.639 (1)0.053*
H2w20.187 (1)0.610 (2)0.629 (1)0.053*
H3w10.740 (2)0.699 (1)0.588 (3)0.170*
H4w10.351 (2)0.562 (3)0.611 (2)0.080*
H4w20.312 (3)0.487 (2)0.641 (1)0.080*
H5w10.397 (3)0.363 (5)0.699 (2)0.155*
H5w20.293 (3)0.358 (5)0.696 (3)0.155*
H6w10.459 (2)0.6991 (4)0.422 (2)0.111*
H2a0.46400.57350.68220.069*
H2b0.53300.53320.72540.069*
H30.60580.66800.77870.072*
H4a0.73600.52960.75930.079*
H4b0.84210.57070.74630.079*
H60.67250.41020.68920.066*
H80.72330.36290.61120.060*
H10a0.66980.39600.51880.049*
H10b0.57560.46370.51450.049*
H120.81600.45880.46640.046*
H13a0.87450.39610.55550.053*
H13b0.95340.46460.58140.053*
H15a0.95550.75000.42460.043*
H15b1.02340.75000.47290.043*
H160.84800.59120.41750.044*
H17a0.75540.75000.39220.047*
H17b0.64460.75000.41130.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0284 (2)0.0358 (2)0.0339 (2)0.0000.0049 (1)0.000
Zn20.052 (1)0.028 (1)0.041 (1)0.0000.001 (1)0.000
Zn2'0.056 (1)0.097 (2)0.051 (2)0.0000.001 (1)0.000
K10.0525 (5)0.0394 (4)0.0432 (4)0.0000.0060 (3)0.000
Cl10.0323 (4)0.0307 (4)0.0513 (5)0.0000.0141 (3)0.000
Cl20.097 (2)0.061 (2)0.068 (2)0.031 (2)0.008 (2)0.002 (2)
Cl30.062 (2)0.044 (1)0.035 (2)0.0000.006 (1)0.000
Cl40.066 (2)0.070 (2)0.090 (2)0.0000.027 (2)0.000
Cl2'0.100 (3)0.070 (3)0.067 (2)0.010 (2)0.026 (2)0.030 (2)
Cl3'0.132 (7)0.198 (7)0.074 (4)0.0000.019 (4)0.000
Cl4'0.055 (2)0.099 (2)0.113 (3)0.0000.025 (2)0.000
O10.036 (1)0.087 (2)0.038 (1)0.0000.006 (1)0.000
O20.029 (1)0.110 (3)0.042 (2)0.0000.006 (1)0.000
O30.031 (1)0.043 (1)0.052 (1)0.004 (1)0.001 (1)0.004 (1)
O40.031 (1)0.054 (1)0.064 (1)0.003 (1)0.003 (1)0.018 (1)
O50.026 (1)0.037 (1)0.058 (1)0.002 (1)0.004 (1)0.008 (1)
O60.027 (1)0.033 (1)0.048 (1)0.004 (1)0.002 (1)0.004 (1)
O1w0.057 (2)0.040 (1)0.063 (2)0.0000.028 (1)0.000
O2w0.041 (1)0.049 (1)0.041 (1)0.002 (1)0.002 (1)0.007 (1)
O3w0.146 (6)0.143 (6)0.135 (5)0.0000.012 (5)0.000
O4w0.037 (1)0.081 (2)0.083 (2)0.001 (1)0.003 (1)0.014 (1)
O5w0.133 (3)0.089 (3)0.167 (4)0.027 (3)0.025 (3)0.029 (3)
O6w0.058 (2)0.066 (2)0.153 (5)0.0000.021 (2)0.000
N10.032 (1)0.104 (2)0.043 (1)0.000 (1)0.004 (1)0.019 (1)
N20.032 (1)0.095 (2)0.033 (1)0.004 (1)0.002 (1)0.005 (1)
N30.031 (1)0.067 (2)0.056 (1)0.002 (1)0.002 (1)0.024 (1)
N40.034 (1)0.079 (2)0.056 (1)0.007 (1)0.000 (1)0.031 (1)
N50.030 (1)0.036 (1)0.065 (1)0.003 (1)0.001 (1)0.006 (1)
N60.028 (1)0.040 (1)0.068 (2)0.005 (1)0.000 (1)0.016 (1)
N70.024 (1)0.033 (1)0.058 (1)0.001 (1)0.003 (1)0.008 (1)
N80.026 (1)0.031 (1)0.055 (1)0.004 (1)0.001 (1)0.006 (1)
N90.027 (1)0.041 (1)0.045 (1)0.001 (1)0.002 (1)0.007 (1)
N100.028 (1)0.043 (1)0.038 (1)0.008 (1)0.001 (1)0.004 (1)
C10.028 (2)0.092 (3)0.027 (2)0.0000.006 (1)0.000
C20.028 (1)0.103 (3)0.042 (1)0.010 (1)0.006 (1)0.023 (2)
C30.034 (1)0.123 (3)0.024 (1)0.000 (2)0.003 (1)0.012 (1)
C40.037 (1)0.115 (3)0.046 (2)0.001 (2)0.010 (1)0.044 (2)
C50.036 (2)0.105 (4)0.022 (2)0.0000.008 (1)0.000
C60.032 (1)0.062 (2)0.072 (2)0.006 (1)0.002 (1)0.042 (2)
C70.027 (1)0.034 (1)0.055 (2)0.006 (1)0.004 (1)0.012 (1)
C80.029 (1)0.032 (1)0.089 (2)0.004 (1)0.002 (1)0.025 (1)
C90.032 (1)0.045 (1)0.062 (2)0.002 (1)0.002 (1)0.029 (1)
C100.027 (1)0.025 (1)0.071 (2)0.004 (1)0.000 (1)0.011 (1)
C110.030 (1)0.032 (1)0.042 (1)0.004 (1)0.001 (1)0.016 (1)
C120.026 (1)0.034 (1)0.055 (1)0.000 (1)0.003 (1)0.019 (1)
C130.026 (1)0.027 (1)0.080 (2)0.004 (1)0.001 (1)0.005 (1)
C140.022 (1)0.029 (1)0.041 (1)0.001 (1)0.007 (1)0.009 (1)
C150.027 (2)0.044 (2)0.036 (2)0.0000.010 (1)0.000
C160.027 (1)0.045 (1)0.038 (1)0.000 (1)0.004 (1)0.017 (1)
C170.036 (2)0.056 (2)0.027 (2)0.0000.003 (1)0.000
Geometric parameters (Å, º) top
Zn1—O6i2.178 (2)N7—C111.363 (3)
Zn1—O6ii2.178 (2)N7—C101.440 (3)
Zn1—O1w2.092 (3)N7—C121.447 (3)
Zn1—O2w2.082 (2)N8—C141.359 (3)
Zn1—O2wiii2.082 (2)N8—C131.450 (4)
Zn1—Cl12.333 (1)N8—C121.460 (3)
Zn2—Cl22.251 (6)N9—C111.366 (3)
Zn2—Cl2iv2.251 (6)N9—C171.434 (3)
Zn2—Cl32.311 (4)N9—C161.442 (3)
Zn2—Cl42.268 (5)N10—C141.354 (3)
Zn2'—Cl2'2.316 (6)N10—C151.446 (3)
Zn2'—Cl2'iv2.316 (6)N10—C161.456 (3)
Zn2'—Cl3'2.239 (8)C1—N2iii1.368 (4)
Zn2'—Cl4'2.224 (6)C3—C3iii1.520 (8)
K1—O12.669 (3)C5—N1iii1.364 (4)
K1—O32.752 (2)C6—C81.539 (5)
K1—O3iii2.752 (2)C12—C161.539 (4)
K1—O52.740 (2)C15—N10iii1.446 (3)
K1—O5iii2.740 (2)C17—N9iii1.434 (3)
K1—O3w3.264 (7)O1w—H1w10.85 (1)
K1—Cl13.416 (1)O2w—H2w10.85 (1)
O1—C11.215 (5)O2w—H2w20.85 (1)
O2—C51.230 (5)O3w—H3w10.85 (1)
O3—C71.222 (3)O4w—H4w10.84 (1)
O4—C91.230 (3)O4w—H4w20.84 (1)
O5—C111.222 (3)O5w—H5w10.86 (1)
O6—C141.230 (3)O5w—H5w20.86 (1)
N1—C51.364 (4)O6w—H6w10.86 (1)
N1—C41.426 (5)C2—H2a0.97
N1—C31.454 (4)C2—H2b0.97
N2—C11.368 (4)C3—H30.98
N2—C21.431 (5)C4—H4a0.97
N2—C31.449 (4)C4—H4b0.97
N3—C71.364 (4)C6—H60.98
N3—C21.446 (4)C8—H80.98
N3—C61.454 (4)C10—H10a0.97
N4—C91.366 (4)C10—H10b0.97
N4—C41.450 (5)C12—H120.98
N4—C61.455 (4)C13—H13a0.97
N5—C71.363 (3)C13—H13b0.97
N5—C81.440 (3)C15—H15a0.97
N5—C101.442 (4)C15—H15b0.97
N6—C91.360 (4)C16—H160.98
N6—C131.430 (4)C17—H17a0.97
N6—C81.457 (3)C17—H17b0.97
O6i—Zn1—O6ii95.8 (1)N2—C3—C3iii103.9 (2)
O6i—Zn1—O1w79.9 (1)N1—C3—C3iii103.9 (2)
O6i—Zn1—O2w82.4 (1)N1—C4—N4114.5 (2)
O6i—Zn1—O2wiii168.3 (1)O2—C5—N1125.5 (2)
O6i—Zn1—Cl193.6 (1)O2—C5—N1iii125.5 (2)
O6ii—Zn1—O2wiii82.4 (1)N1—C5—N1iii108.9 (4)
O6ii—Zn1—O1w79.9 (1)N3—C6—N4115.1 (3)
O6ii—Zn1—O2w168.3 (1)N3—C6—C8103.5 (2)
O6ii—Zn1—Cl193.6 (1)N4—C6—C8103.5 (2)
O1w—Zn1—O2w88.3 (1)O3—C7—N5125.7 (3)
O1w—Zn1—O2wiii88.3 (1)O3—C7—N3125.9 (3)
O1w—Zn1—Cl1170.3 (1)N5—C7—N3108.4 (2)
O2w—Zn1—Cl198.1 (1)N5—C8—N6114.6 (2)
O2w—Zn1—O2wiii96.9 (1)N5—C8—C6103.4 (2)
O2wiii—Zn1—Cl198.1 (1)N6—C8—C6103.6 (2)
Cl2—Zn2—Cl2iv113.5 (5)O4—C9—N6125.7 (3)
Cl2—Zn2—Cl3102.3 (2)O4—C9—N4125.3 (3)
Cl2—Zn2—Cl4106.8 (2)N6—C9—N4109.0 (2)
Cl2iv—Zn2—Cl3102.3 (2)N7—C10—N5113.4 (2)
Cl2iv—Zn2—Cl4106.8 (2)O5—C11—N7126.1 (2)
Cl3—Zn2—Cl4125.3 (3)O5—C11—N9125.5 (2)
Cl2'—Zn2'—Cl2'iv106.6 (4)N7—C11—N9108.4 (2)
Cl2'—Zn2'—Cl3'109.3 (3)N7—C12—N8114.7 (2)
Cl2'—Zn2'—Cl4'112.8 (3)N7—C12—C16103.4 (2)
Cl2'iv—Zn2'—Cl3'109.3 (3)N8—C12—C16103.3 (2)
Cl2'iv—Zn2'—Cl4'112.8 (3)N6—C13—N8114.2 (2)
Cl3'—Zn2'—Cl4'105.9 (4)O6—C14—N10126.1 (2)
O1—K1—O370.3 (1)O6—C14—N8124.6 (2)
O1—K1—O3iii70.3 (1)N10—C14—N8109.2 (2)
O1—K1—O5134.9 (1)N10—C15—N10iii114.2 (3)
O1—K1—O5iii134.9 (1)N9—C16—N10115.3 (2)
O1—K1—O3w76.0 (2)N9—C16—C12103.6 (2)
O1—K1—Cl194.0 (1)N10—C16—C12103.3 (2)
O3—K1—O3iii136.4 (1)N9iii—C17—N9113.5 (3)
O3—K1—O570.0 (1)Zn1—O1w—H1w1115 (2)
O3—K1—O5iii133.1 (1)Zn1—O2w—H2w1116 (2)
O3—K1—O3w76.7 (1)Zn1—O2w—H2w2118 (2)
O3—K1—Cl1100.2 (1)H2w1—O2w—H2w2109 (2)
O3iii—K1—O5133.1 (1)K1—O3w—H3w1122 (3)
O3iii—K1—O5iii70.0 (1)H4w1—O4w—H4w2112 (2)
O3iii—K1—O3w76.7 (1)H5w1—O5w—H5w2108 (2)
O3iii—K1—Cl1100.2 (1)N2—C2—H2a108.8
O5—K1—O5iii67.0 (1)N3—C2—H2a108.8
O5—K1—O3w75.0 (1)N2—C2—H2b108.8
O5—K1—Cl1113.2 (1)N3—C2—H2b108.8
O5iii—K1—Cl1113.2 (1)H2a—C2—H2b107.7
O3w—K1—Cl1169.9 (2)N2—C3—H3111.3
Zn1—Cl1—K1133.02 (4)N1—C3—H3111.3
C1—O1—K1130.2 (2)C3iii—C3—H3111.3
C7—O3—K1130.4 (2)N1—C4—H4a108.6
C11—O5—K1132.3 (2)N4—C4—H4a108.6
C14—O6—Zn1v144.2 (2)N1—C4—H4b108.6
C5—N1—C4123.5 (3)N4—C4—H4b108.6
C5—N1—C3111.6 (3)H4a—C4—H4b107.6
C4—N1—C3124.9 (3)N3—C6—H6111.4
C1—N2—C2122.8 (2)N4—C6—H6111.4
C1—N2—C3111.7 (3)C8—C6—H6111.4
C2—N2—C3124.0 (3)N5—C8—H8111.6
C7—N3—C2122.4 (2)N6—C8—H8111.6
C7—N3—C6112.0 (3)C6—C8—H8111.6
C2—N3—C6125.5 (3)N7—C10—H10a108.9
C9—N4—C4122.3 (3)N5—C10—H10a108.9
C9—N4—C6111.8 (3)N7—C10—H10b108.9
C4—N4—C6125.4 (2)N5—C10—H10b108.9
C7—N5—C8112.8 (3)H10a—C10—H10b107.7
C7—N5—C10123.0 (2)N7—C12—H12111.6
C8—N5—C10124.1 (2)N8—C12—H12111.6
C9—N6—C13122.8 (2)C16—C12—H12111.6
C9—N6—C8111.8 (2)N6—C13—H13a108.7
C13—N6—C8124.5 (3)N8—C13—H13a108.7
C11—N7—C10122.5 (2)N6—C13—H13b108.7
C11—N7—C12112.2 (2)N8—C13—H13b108.7
C10—N7—C12124.4 (2)H13a—C13—H13b107.6
C14—N8—C13124.1 (2)N10—C15—H15a108.7
C14—N8—C12111.9 (2)N10iii—C15—H15a108.7
C13—N8—C12124.0 (2)N10—C15—H15b108.7
C11—N9—C17123.0 (2)N10iii—C15—H15b108.7
C11—N9—C16112.3 (2)H15a—C15—H15b107.6
C17—N9—C16124.7 (2)N9—C16—H16111.4
C14—N10—C15123.4 (2)N10—C16—H16111.4
C14—N10—C16112.2 (2)C12—C16—H16111.4
C15—N10—C16124.4 (2)N9iii—C17—H17a108.9
O1—C1—N2iii125.9 (2)N9—C17—H17a108.9
O1—C1—N2125.9 (2)N9iii—C17—H17b108.9
N2iii—C1—N2108.1 (3)N9—C17—H17b108.9
N2—C2—N3113.8 (2)H17a—C17—H17b107.7
N2—C3—N1114.6 (3)
O2wiii—Zn1—Cl1—K149.10 (6)C7—N5—C8—N6113.2 (3)
O2w—Zn1—Cl1—K149.10 (6)C10—N5—C8—N670.2 (3)
O6i—Zn1—Cl1—K1131.97 (5)C7—N5—C8—C61.2 (3)
O6ii—Zn1—Cl1—K1131.97 (5)C10—N5—C8—C6177.8 (2)
O1—K1—Cl1—Zn10.0C9—N6—C8—N5115.0 (3)
O5—K1—Cl1—Zn1143.09 (5)C13—N6—C8—N575.3 (3)
O5iii—K1—Cl1—Zn1143.09 (5)C9—N6—C8—C63.1 (3)
O3iii—K1—Cl1—Zn170.63 (4)C13—N6—C8—C6172.9 (2)
O3—K1—Cl1—Zn170.63 (4)N3—C6—C8—N51.1 (3)
O3w—K1—Cl1—Zn10.0N4—C6—C8—N5119.3 (2)
O5—K1—O1—C151.24 (8)N3—C6—C8—N6120.9 (2)
O5iii—K1—O1—C151.24 (8)N4—C6—C8—N60.5 (3)
O3iii—K1—O1—C180.63 (5)C13—N6—C9—O44.1 (4)
O3—K1—O1—C180.63 (5)C8—N6—C9—O4174.1 (2)
O3w—K1—O1—C10.000 (1)C13—N6—C9—N4175.7 (2)
Cl1—K1—O1—C1180.000 (1)C8—N6—C9—N45.8 (3)
O1—K1—O3—C778.9 (2)C4—N4—C9—O41.4 (4)
O5—K1—O3—C779.4 (2)C6—N4—C9—O4173.7 (2)
O5iii—K1—O3—C754.8 (3)C4—N4—C9—N6178.5 (3)
O3iii—K1—O3—C752.9 (3)C6—N4—C9—N66.2 (3)
O3w—K1—O3—C70.7 (3)C11—N7—C10—N597.8 (3)
Cl1—K1—O3—C7169.5 (2)C12—N7—C10—N593.2 (3)
O1—K1—O5—C1150.0 (3)C7—N5—C10—N796.6 (3)
O5iii—K1—O5—C1181.3 (2)C8—N5—C10—N787.2 (3)
O3iii—K1—O5—C1156.2 (3)K1—O5—C11—N786.9 (3)
O3—K1—O5—C1179.4 (2)K1—O5—C11—N994.2 (3)
O3w—K1—O5—C111.5 (2)C10—N7—C11—O55.3 (4)
Cl1—K1—O5—C11172.2 (2)C12—N7—C11—O5175.5 (2)
K1—O1—C1—N2iii89.4 (3)C10—N7—C11—N9173.8 (2)
K1—O1—C1—N289.4 (3)C12—N7—C11—N93.5 (3)
C2—N2—C1—O16.0 (5)C17—N9—C11—O50.4 (4)
C3—N2—C1—O1172.6 (3)C16—N9—C11—O5176.3 (2)
C2—N2—C1—N2iii175.0 (2)C17—N9—C11—N7179.5 (2)
C3—N2—C1—N2iii8.4 (4)C16—N9—C11—N72.8 (3)
C1—N2—C2—N399.6 (3)C11—N7—C12—N8114.5 (2)
C3—N2—C2—N395.4 (3)C10—N7—C12—N875.5 (3)
C7—N3—C2—N290.6 (3)C11—N7—C12—C162.8 (3)
C6—N3—C2—N284.5 (3)C10—N7—C12—C16172.8 (2)
C1—N2—C3—N1117.8 (3)C14—N8—C12—N7113.8 (2)
C2—N2—C3—N175.8 (4)C13—N8—C12—N768.6 (3)
C1—N2—C3—C3iii5.0 (2)C14—N8—C12—C162.0 (2)
C2—N2—C3—C3iii171.5 (2)C13—N8—C12—C16179.6 (2)
C5—N1—C3—N2113.5 (3)C9—N6—C13—N899.1 (3)
C4—N1—C3—N266.8 (4)C8—N6—C13—N892.3 (3)
C5—N1—C3—C3iii0.8 (2)C14—N8—C13—N697.3 (3)
C4—N1—C3—C3iii179.5 (2)C12—N8—C13—N685.4 (3)
C5—N1—C4—N495.6 (3)Zn1v—O6—C14—N1047.1 (4)
C3—N1—C4—N484.7 (3)Zn1v—O6—C14—N8136.9 (2)
C9—N4—C4—N195.9 (3)C15—N10—C14—O63.5 (4)
C6—N4—C4—N192.9 (4)C16—N10—C14—O6172.7 (2)
C4—N1—C5—O21.9 (5)C15—N10—C14—N8180.0 (2)
C3—N1—C5—O2177.8 (3)C16—N10—C14—N83.8 (3)
C4—N1—C5—N1iii178.9 (2)C13—N8—C14—O64.6 (4)
C3—N1—C5—N1iii1.4 (4)C12—N8—C14—O6173.0 (2)
C7—N3—C6—N4111.5 (3)C13—N8—C14—N10178.8 (2)
C2—N3—C6—N464.0 (4)C12—N8—C14—N103.7 (2)
C7—N3—C6—C80.6 (3)C14—N10—C15—N10iii94.9 (3)
C2—N3—C6—C8176.1 (3)C16—N10—C15—N10iii89.4 (3)
C9—N4—C6—N3116.1 (3)C11—N9—C16—N10113.2 (2)
C4—N4—C6—N371.9 (4)C17—N9—C16—N1070.3 (3)
C9—N4—C6—C84.0 (3)C11—N9—C16—C121.0 (2)
C4—N4—C6—C8176.0 (3)C17—N9—C16—C12177.6 (2)
K1—O3—C7—N589.4 (3)C14—N10—C16—N9114.7 (2)
K1—O3—C7—N391.6 (3)C15—N10—C16—N969.2 (3)
C8—N5—C7—O3178.3 (2)C14—N10—C16—C122.4 (2)
C10—N5—C7—O31.7 (4)C15—N10—C16—C12178.6 (2)
C8—N5—C7—N30.9 (3)N7—C12—C16—N91.0 (2)
C10—N5—C7—N3177.5 (2)N8—C12—C16—N9120.8 (2)
C2—N3—C7—O35.3 (4)N7—C12—C16—N10119.6 (2)
C6—N3—C7—O3179.1 (2)N8—C12—C16—N100.2 (2)
C2—N3—C7—N5175.6 (2)C11—N9—C17—N9iii92.8 (3)
C6—N3—C7—N50.1 (3)C16—N9—C17—N9iii90.9 (3)
Symmetry codes: (i) x1, y, z; (ii) x1, y+3/2, z; (iii) x, y+3/2, z; (iv) x, y+1/2, z; (v) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O2i0.85 (1)2.48 (2)2.865 (4)109 (1)
O1w—H1w1···O4i0.85 (1)1.87 (1)2.678 (2)159 (2)
O2w—H2w1···O4i0.85 (1)2.25 (2)2.963 (3)141 (2)
O2w—H2w2···O4w0.85 (1)1.82 (1)2.659 (3)169 (3)
O3w—H3w1···O1wv0.85 (1)3.04 (4)3.408 (8)109 (3)
O4w—H4w1···O30.84 (1)2.08 (2)2.853 (3)154 (4)
O4w—H4w2···O5w0.84 (1)1.83 (1)2.672 (5)176 (4)
O5w—H5w2···Cl2vi0.86 (1)2.52 (5)3.16 (1)132 (5)
O5w—H5w2···Cl2vi0.86 (1)2.70 (5)3.320 (9)130 (5)
O5w—H5w1···Cl30.86 (1)2.43 (4)3.236 (6)155 (7)
O5w—H5w1···Cl30.86 (1)2.29 (4)3.083 (9)154 (7)
O6w—H6w1···O50.86 (1)2.32 (3)3.028 (4)139 (4)
Symmetry codes: (i) x1, y, z; (v) x+1, y, z; (vi) x1/2, y, z+3/2.
 

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