Bis­{bis­[2,5,8,11,14-penta­oxabicyclo­[13.4.0]nona­deca-1(15),16,18-triene]potassium(I)} bis­(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiol­ato)zinc(II)

Liu, J.; Zhang, J.-H.; Wang, D.-Q.; Dou, J.-M.

doi:10.1107/S1600536805023536

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Bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene]potassium(I)} bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)

J. Liu, J.-H. Zhang, D.-Q. Wang and J.-M. Dou

The title complex, [K(C₁₄H₂₀O₅)₂]₂[Zn(C₃S₅)₂] or [K(B-15-C-5)₂]₂[Zn(dmit)₂] (B-15-C-5 = benzo15-crown-5 and dmit = 4,5-dimercapto-1,3-dithiole-2-thione), contains two {[K(B-15-C-5)₂]₂}⁺ complex cations and one [Zn(dmit)₂]²⁻ complex anion in the asymmetric unit. The complex has a three-dimensional network structure assembled by intermolecular S

S and weak C—H

S interactions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805023536/br6206sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805023536/br6206Isup2.hkl Contains datablock I

CCDC reference: 282236

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.009 Å
R factor = 0.051
wR factor = 0.067
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         37 Perc.
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S7     -   C60     ..       7.36 su

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O14    -   C39     ..       5.30 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O15    -   C40     ..       5.89 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S8     -   C60     ..       6.43 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C39
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C54
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S1
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S2
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S4
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S6
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S7
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S10
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         K1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         K2
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C57
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C58
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C60
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C39    -   C40    ...       1.39 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H30    ..  S2      ..       2.93 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21B   ..  S1      ..       2.93 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13B   ..  S5      ..       2.99 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H33    ..  S3      ..       2.90 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  S2      ..       2.93 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H35A   ..  S8      ..       2.95 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H49B   ..  S10     ..       2.92 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H24A   ..  S9      ..       2.96 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7A    ..  S9      ..       2.97 Ang.
PLAT701_ALERT_1_C Bond    Calc    3.507(2), Rep  3.5034(19), Dev..       1.80 Sigma
              S3   -S8      1.555   1.445

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  31 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  20 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   9 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18- triene]potassium(I)} bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II) top

Crystal data top

[K(C₁₄H₂₀O₅)]₂[Zn(C₃S₅)₂]	Z = 2
M_r = 1609.43	F(000) = 1680
Triclinic, P1	D_x = 1.439 Mg m⁻³
Hall symbol: -P 1	Melting point: 576 K
a = 10.9614 (12) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.1352 (17) Å	Cell parameters from 2462 reflections
c = 22.026 (2) Å	θ = 2.2–18.6°
α = 98.832 (2)°	µ = 0.79 mm⁻¹
β = 94.633 (3)°	T = 295 K
γ = 103.500 (2)°	Block, colorless
V = 3715.4 (7) Å³	0.43 × 0.37 × 0.31 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	12981 independent reflections
Radiation source: fine-focus sealed tube	4843 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.051
φ and ω scans	θ_max = 25.0°, θ_min = 1.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −13→10
T_min = 0.727, T_max = 0.792	k = −19→19
20681 measured reflections	l = −20→26

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.051	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.067	H-atom parameters constrained
S = 0.81	w = 1/[σ²(F_o²)]
12981 reflections	(Δ/σ)_max = 0.001
856 parameters	Δρ_max = 0.37 e Å⁻³
44 restraints	Δρ_min = −0.39 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Zn1	0.80837 (5)	0.77434 (3)	0.25948 (2)	0.05694 (18)
K1	0.81006 (10)	0.23725 (6)	0.02839 (4)	0.0553 (3)
K2	0.19059 (10)	0.79449 (6)	0.55804 (4)	0.0613 (3)
O1	0.8512 (3)	0.3957 (2)	−0.02329 (17)	0.0718 (11)
O2	0.9686 (3)	0.2918 (2)	−0.06797 (14)	0.0700 (11)
O3	1.0468 (3)	0.1945 (2)	0.01109 (17)	0.0692 (10)
O4	1.0168 (3)	0.3097 (2)	0.11880 (14)	0.0682 (10)
O5	0.8291 (3)	0.4031 (2)	0.09935 (16)	0.0696 (10)
O6	0.5533 (3)	0.1695 (2)	−0.05673 (17)	0.0809 (12)
O7	0.5408 (3)	0.22813 (19)	0.05565 (17)	0.0684 (10)
O8	0.7138 (3)	0.2008 (2)	0.14367 (14)	0.0676 (10)
O9	0.7763 (3)	0.0709 (2)	0.05511 (17)	0.0748 (11)
O10	0.7530 (4)	0.0949 (2)	−0.07075 (16)	0.0845 (12)
O11	0.4136 (3)	0.8081 (2)	0.48125 (14)	0.0756 (11)
O12	0.4698 (3)	0.8246 (2)	0.59584 (15)	0.0702 (11)
O13	0.3310 (4)	0.9051 (2)	0.67195 (16)	0.0921 (13)
O14	0.2232 (4)	0.9718 (2)	0.5752 (2)	0.1019 (13)
O15	0.2169 (4)	0.8764 (2)	0.45521 (16)	0.0832 (11)
O16	0.1276 (3)	0.6021 (2)	0.51713 (17)	0.0724 (11)
O17	−0.0122 (4)	0.6781 (2)	0.46495 (14)	0.0722 (11)
O18	−0.0597 (3)	0.8200 (2)	0.5352 (2)	0.0846 (12)
O19	0.0286 (4)	0.7726 (2)	0.64919 (17)	0.0849 (12)
O20	0.2164 (3)	0.6754 (2)	0.63589 (16)	0.0763 (11)
S1	0.62181 (15)	0.47340 (8)	0.22275 (6)	0.0802 (5)
S2	0.47778 (14)	0.55338 (8)	0.30311 (6)	0.0753 (4)
S3	0.39017 (16)	0.36373 (9)	0.25797 (6)	0.1007 (6)
S4	0.63489 (14)	0.73300 (8)	0.31142 (6)	0.0797 (5)
S5	0.81342 (13)	0.63429 (8)	0.21641 (6)	0.0688 (4)
S6	1.17985 (13)	0.99917 (8)	0.27696 (6)	0.0715 (4)
S7	1.01083 (13)	1.01994 (8)	0.17941 (6)	0.0641 (4)
S8	1.26746 (14)	1.14057 (8)	0.20655 (6)	0.0781 (5)
S9	0.79703 (12)	0.87453 (8)	0.19411 (5)	0.0568 (4)
S10	1.00079 (14)	0.85304 (9)	0.31391 (6)	0.0814 (5)
C1	0.8233 (6)	0.3702 (4)	−0.0866 (3)	0.0633 (16)
C2	0.7406 (6)	0.3972 (4)	−0.1240 (3)	0.097 (2)
H2	0.6969	0.4369	−0.1079	0.117*
C3	0.7241 (8)	0.3635 (5)	−0.1865 (4)	0.128 (4)
H3	0.6673	0.3806	−0.2127	0.154*
C4	0.7870 (9)	0.3070 (6)	−0.2109 (4)	0.138 (4)
H4	0.7731	0.2857	−0.2532	0.165*
C5	0.8725 (6)	0.2802 (4)	−0.1737 (3)	0.099 (2)
H5	0.9172	0.2417	−0.1906	0.119*
C6	0.8898 (6)	0.3119 (4)	−0.1110 (3)	0.0665 (16)
C7	1.0403 (5)	0.2319 (3)	−0.0874 (2)	0.0801 (18)
H7A	1.0902	0.2510	−0.1194	0.096*
H7B	0.9848	0.1752	−0.1038	0.096*
C8	1.1225 (5)	0.2283 (3)	−0.0328 (3)	0.0850 (19)
H8A	1.1786	0.1916	−0.0443	0.102*
H8B	1.1738	0.2859	−0.0151	0.102*
C9	1.1125 (5)	0.2055 (3)	0.0705 (3)	0.0877 (19)
H9A	1.1936	0.1923	0.0662	0.105*
H9B	1.0653	0.1640	0.0929	0.105*
C10	1.1343 (5)	0.2932 (3)	0.1076 (2)	0.0823 (18)
H10A	1.1851	0.2971	0.1466	0.099*
H10B	1.1794	0.3359	0.0855	0.099*
C11	1.0302 (5)	0.3951 (3)	0.1496 (2)	0.0837 (18)
H11A	1.0752	0.4358	0.1259	0.100*
H11B	1.0785	0.4042	0.1899	0.100*
C12	0.9035 (5)	0.4097 (3)	0.1566 (2)	0.0834 (19)
H12A	0.8591	0.3677	0.1795	0.100*
H12B	0.9132	0.4669	0.1808	0.100*
C13	0.8572 (5)	0.4791 (3)	0.0731 (3)	0.0837 (19)
H13A	0.9480	0.5006	0.0749	0.100*
H13B	0.8245	0.5237	0.0962	0.100*
C14	0.7984 (5)	0.4584 (3)	0.0081 (3)	0.0802 (18)
H14A	0.7076	0.4363	0.0060	0.096*
H14B	0.8148	0.5100	−0.0106	0.096*
C15	0.5041 (5)	0.2395 (4)	−0.0469 (3)	0.0721 (18)
C16	0.4644 (5)	0.2789 (4)	−0.0923 (3)	0.096 (2)
H16	0.4680	0.2568	−0.1334	0.115*
C17	0.4189 (7)	0.3511 (5)	−0.0779 (4)	0.125 (4)
H17	0.3881	0.3758	−0.1095	0.150*
C18	0.4189 (7)	0.3867 (5)	−0.0179 (4)	0.126 (3)
H18	0.3929	0.4375	−0.0083	0.152*
C19	0.4582 (5)	0.3467 (4)	0.0295 (3)	0.088 (2)
H19	0.4565	0.3696	0.0707	0.106*
C20	0.4990 (5)	0.2736 (4)	0.0141 (3)	0.0679 (17)
C21	0.5429 (5)	0.2590 (3)	0.1197 (2)	0.0801 (18)
H21A	0.4588	0.2618	0.1291	0.096*
H21B	0.5989	0.3166	0.1316	0.096*
C22	0.5884 (5)	0.1977 (4)	0.1533 (2)	0.0795 (18)
H22A	0.5830	0.2128	0.1972	0.095*
H22B	0.5361	0.1395	0.1386	0.095*
C23	0.7559 (5)	0.1297 (4)	0.1579 (2)	0.0824 (18)
H23A	0.7230	0.1143	0.1953	0.099*
H23B	0.8475	0.1462	0.1661	0.099*
C24	0.7164 (5)	0.0522 (3)	0.1072 (3)	0.0793 (18)
H24A	0.7396	0.0031	0.1210	0.095*
H24B	0.6254	0.0375	0.0965	0.095*
C25	0.7386 (6)	−0.0001 (3)	0.0057 (3)	0.102 (2)
H25A	0.6472	−0.0171	−0.0032	0.123*
H25B	0.7672	−0.0491	0.0164	0.123*
C26	0.7953 (6)	0.0267 (4)	−0.0488 (3)	0.105 (2)
H26A	0.8864	0.0450	−0.0385	0.126*
H26B	0.7765	−0.0231	−0.0820	0.126*
C27	0.6396 (6)	0.0666 (4)	−0.1112 (3)	0.102 (2)
H27A	0.5813	0.0217	−0.0959	0.122*
H27B	0.6564	0.0423	−0.1518	0.122*
C28	0.5823 (5)	0.1400 (4)	−0.1159 (2)	0.091 (2)
H28A	0.6410	0.1861	−0.1299	0.109*
H28B	0.5061	0.1214	−0.1452	0.109*
C29	0.4646 (5)	0.7446 (3)	0.4985 (3)	0.0566 (15)
C30	0.4869 (5)	0.6769 (4)	0.4594 (2)	0.0738 (17)
H30	0.4675	0.6708	0.4168	0.089*
C31	0.5387 (6)	0.6174 (4)	0.4843 (3)	0.092 (2)
H31	0.5538	0.5710	0.4581	0.110*
C32	0.5679 (5)	0.6254 (4)	0.5459 (4)	0.093 (2)
H32	0.6013	0.5840	0.5616	0.111*
C33	0.5484 (5)	0.6945 (4)	0.5857 (3)	0.0739 (17)
H33	0.5700	0.7006	0.6282	0.089*
C34	0.4967 (5)	0.7542 (3)	0.5617 (3)	0.0595 (15)
C35	0.4973 (5)	0.8388 (3)	0.6604 (2)	0.0813 (18)
H35A	0.5865	0.8444	0.6720	0.098*
H35B	0.4490	0.7907	0.6769	0.098*
C36	0.4625 (6)	0.9199 (4)	0.6846 (2)	0.093 (2)
H36A	0.4880	0.9360	0.7289	0.112*
H36B	0.5046	0.9665	0.6649	0.112*
C37	0.2844 (6)	0.9798 (4)	0.6806 (3)	0.119 (3)
H37A	0.3315	1.0187	0.7173	0.142*
H37B	0.1968	0.9631	0.6882	0.142*
C38	0.2916 (7)	1.0261 (4)	0.6293 (3)	0.125 (3)
H38A	0.2574	1.0762	0.6387	0.150*
H38B	0.3793	1.0464	0.6228	0.150*
C39	0.2370 (7)	1.0098 (4)	0.5218 (3)	0.135 (2)
H39A	0.2030	1.0605	0.5268	0.162*
H39B	0.3263	1.0290	0.5181	0.162*
C40	0.1770 (6)	0.9544 (4)	0.4677 (3)	0.121 (2)
H40A	0.1916	0.9849	0.4332	0.145*
H40B	0.0867	0.9397	0.4700	0.145*
C41	0.3116 (5)	0.8771 (4)	0.4161 (2)	0.0835 (19)
H41A	0.3785	0.9298	0.4287	0.100*
H41B	0.2768	0.8755	0.3739	0.100*
C42	0.3631 (5)	0.8007 (3)	0.4193 (2)	0.0742 (17)
H42A	0.2967	0.7478	0.4067	0.089*
H42B	0.4285	0.7998	0.3922	0.089*
C43	0.1198 (5)	0.5866 (4)	0.4543 (3)	0.0637 (16)
C44	0.1799 (5)	0.5346 (4)	0.4197 (3)	0.087 (2)
H44	0.2314	0.5059	0.4394	0.105*
C45	0.1651 (7)	0.5239 (5)	0.3556 (4)	0.114 (3)
H45	0.2048	0.4876	0.3320	0.137*
C46	0.0911 (8)	0.5678 (5)	0.3281 (3)	0.115 (3)
H46	0.0820	0.5622	0.2852	0.138*
C47	0.0291 (6)	0.6204 (3)	0.3622 (3)	0.088 (2)
H47	−0.0222	0.6490	0.3424	0.106*
C48	0.0436 (6)	0.6302 (3)	0.4256 (3)	0.0613 (16)
C49	−0.0928 (5)	0.7232 (3)	0.4398 (2)	0.0885 (19)
H49A	−0.1557	0.6845	0.4081	0.106*
H49B	−0.0451	0.7696	0.4215	0.106*
C50	−0.1544 (5)	0.7588 (3)	0.4922 (3)	0.101 (2)
H50A	−0.2171	0.7866	0.4770	0.121*
H50B	−0.1964	0.7123	0.5122	0.121*
C51	−0.1008 (6)	0.8426 (3)	0.5935 (3)	0.111 (2)
H51A	−0.1866	0.8487	0.5869	0.133*
H51B	−0.0477	0.8984	0.6140	0.133*
C52	−0.0972 (6)	0.7773 (4)	0.6351 (3)	0.109 (2)
H52A	−0.1315	0.7942	0.6730	0.130*
H52B	−0.1486	0.7209	0.6148	0.130*
C53	0.0389 (6)	0.7094 (4)	0.6852 (2)	0.100 (2)
H53A	−0.0153	0.6537	0.6652	0.120*
H53B	0.0125	0.7246	0.7255	0.120*
C54	0.1725 (6)	0.7040 (4)	0.6923 (3)	0.106 (2)
H54A	0.2255	0.7607	0.7108	0.127*
H54B	0.1814	0.6647	0.7206	0.127*
C55	0.1826 (5)	0.5849 (3)	0.6168 (2)	0.0836 (18)
H55A	0.0941	0.5622	0.6208	0.100*
H55B	0.2324	0.5587	0.6431	0.100*
C56	0.2052 (4)	0.5624 (3)	0.5512 (2)	0.0707 (16)
H56A	0.2934	0.5846	0.5465	0.085*
H56B	0.1821	0.5002	0.5375	0.085*
C57	0.4916 (5)	0.4575 (3)	0.26050 (18)	0.0603 (14)
C58	0.6094 (4)	0.6235 (3)	0.28281 (19)	0.0521 (13)
C59	0.6791 (4)	0.5849 (3)	0.24475 (19)	0.0518 (14)
C60	1.1575 (4)	1.0585 (2)	0.21915 (17)	0.0442 (12)
C61	0.9497 (4)	0.9367 (3)	0.21830 (19)	0.0445 (12)
C62	1.0296 (4)	0.9281 (3)	0.26553 (19)	0.0517 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.0635 (5)	0.0494 (4)	0.0560 (4)	0.0080 (3)	0.0153 (3)	0.0090 (3)
K1	0.0574 (8)	0.0474 (7)	0.0591 (7)	0.0084 (6)	0.0107 (6)	0.0089 (5)
K2	0.0654 (9)	0.0551 (7)	0.0610 (7)	0.0087 (7)	0.0125 (6)	0.0100 (6)
O1	0.090 (3)	0.069 (3)	0.067 (3)	0.038 (2)	0.011 (2)	0.014 (2)
O2	0.086 (3)	0.070 (3)	0.060 (3)	0.035 (2)	0.016 (2)	0.006 (2)
O3	0.067 (3)	0.071 (2)	0.071 (3)	0.016 (2)	0.013 (2)	0.016 (2)
O4	0.059 (3)	0.067 (3)	0.075 (3)	0.016 (2)	0.001 (2)	0.004 (2)
O5	0.078 (3)	0.055 (2)	0.075 (3)	0.013 (2)	0.021 (2)	0.011 (2)
O6	0.093 (3)	0.074 (3)	0.073 (3)	0.017 (3)	0.013 (2)	0.010 (2)
O7	0.082 (3)	0.067 (2)	0.062 (3)	0.034 (2)	0.012 (2)	0.001 (2)
O8	0.059 (3)	0.076 (3)	0.076 (3)	0.026 (2)	0.016 (2)	0.022 (2)
O9	0.096 (3)	0.047 (2)	0.080 (3)	0.012 (2)	0.018 (2)	0.015 (2)
O10	0.089 (3)	0.070 (3)	0.082 (3)	0.006 (3)	0.014 (2)	−0.006 (2)
O11	0.103 (3)	0.084 (3)	0.046 (2)	0.042 (3)	−0.002 (2)	0.008 (2)
O12	0.083 (3)	0.089 (3)	0.041 (2)	0.032 (2)	−0.003 (2)	0.006 (2)
O13	0.095 (4)	0.088 (3)	0.079 (3)	0.014 (3)	0.018 (3)	−0.020 (2)
O14	0.151 (4)	0.060 (3)	0.097 (3)	0.031 (3)	0.022 (3)	0.009 (2)
O15	0.106 (3)	0.077 (3)	0.083 (3)	0.043 (3)	0.015 (2)	0.031 (2)
O16	0.083 (3)	0.079 (3)	0.062 (3)	0.042 (2)	−0.004 (2)	0.005 (2)
O17	0.092 (3)	0.071 (3)	0.062 (3)	0.036 (2)	0.002 (2)	0.018 (2)
O18	0.071 (3)	0.069 (3)	0.116 (3)	0.022 (3)	0.023 (3)	0.010 (2)
O19	0.083 (3)	0.081 (3)	0.092 (3)	0.013 (3)	0.038 (3)	0.015 (2)
O20	0.092 (3)	0.071 (3)	0.059 (3)	0.004 (2)	0.001 (2)	0.020 (2)
S1	0.1030 (14)	0.0489 (9)	0.0833 (11)	0.0105 (10)	0.0219 (10)	0.0034 (8)
S2	0.0768 (12)	0.0620 (9)	0.0793 (10)	−0.0003 (9)	0.0214 (9)	0.0095 (8)
S3	0.1252 (16)	0.0627 (10)	0.0906 (11)	−0.0207 (11)	0.0056 (11)	0.0141 (8)
S4	0.0891 (12)	0.0464 (9)	0.1001 (11)	0.0043 (9)	0.0504 (9)	0.0016 (8)
S5	0.0764 (12)	0.0551 (9)	0.0767 (10)	0.0166 (9)	0.0298 (9)	0.0062 (7)
S6	0.0732 (11)	0.0650 (9)	0.0683 (10)	−0.0031 (9)	−0.0026 (8)	0.0246 (8)
S7	0.0638 (11)	0.0557 (9)	0.0735 (10)	0.0075 (8)	0.0078 (8)	0.0249 (7)
S8	0.0765 (12)	0.0663 (10)	0.0795 (10)	−0.0085 (9)	−0.0025 (9)	0.0229 (8)
S9	0.0512 (10)	0.0535 (8)	0.0641 (9)	0.0091 (8)	0.0055 (7)	0.0132 (7)
S10	0.0848 (12)	0.0789 (10)	0.0687 (10)	−0.0113 (9)	−0.0085 (9)	0.0355 (8)
C1	0.062 (5)	0.059 (4)	0.068 (5)	−0.003 (3)	0.008 (4)	0.034 (4)
C2	0.086 (6)	0.105 (5)	0.100 (6)	0.002 (4)	−0.001 (5)	0.058 (5)
C3	0.106 (8)	0.173 (10)	0.104 (8)	0.003 (6)	−0.019 (6)	0.081 (7)
C4	0.146 (10)	0.173 (10)	0.067 (7)	−0.021 (7)	−0.008 (6)	0.047 (6)
C5	0.116 (7)	0.118 (5)	0.046 (5)	−0.010 (5)	0.022 (4)	0.018 (4)
C6	0.059 (5)	0.074 (4)	0.062 (5)	−0.001 (4)	0.012 (4)	0.024 (4)
C7	0.092 (5)	0.077 (4)	0.076 (5)	0.023 (4)	0.046 (4)	0.008 (4)
C8	0.077 (5)	0.090 (5)	0.100 (5)	0.035 (4)	0.037 (4)	0.021 (4)
C9	0.085 (5)	0.093 (5)	0.099 (5)	0.039 (4)	0.015 (4)	0.032 (4)
C10	0.078 (5)	0.083 (5)	0.086 (4)	0.032 (4)	−0.008 (4)	0.006 (3)
C11	0.097 (6)	0.077 (5)	0.066 (4)	0.016 (4)	0.001 (4)	−0.008 (3)
C12	0.094 (6)	0.078 (4)	0.069 (5)	0.015 (4)	0.020 (4)	−0.006 (3)
C13	0.095 (5)	0.045 (4)	0.112 (5)	0.014 (4)	0.041 (4)	0.007 (4)
C14	0.074 (5)	0.057 (4)	0.131 (6)	0.032 (4)	0.041 (4)	0.041 (4)
C15	0.049 (4)	0.072 (5)	0.090 (5)	0.006 (4)	−0.017 (4)	0.024 (5)
C16	0.061 (5)	0.103 (6)	0.118 (6)	0.004 (4)	−0.019 (4)	0.045 (5)
C17	0.054 (5)	0.122 (8)	0.197 (9)	−0.003 (5)	−0.039 (7)	0.087 (7)
C18	0.056 (5)	0.072 (5)	0.250 (11)	0.014 (4)	−0.027 (7)	0.050 (7)
C19	0.041 (4)	0.076 (5)	0.150 (6)	0.023 (4)	0.005 (4)	0.017 (4)
C20	0.048 (4)	0.058 (4)	0.095 (6)	0.012 (3)	−0.002 (4)	0.014 (4)
C21	0.069 (5)	0.085 (4)	0.087 (5)	0.029 (4)	0.022 (4)	−0.006 (4)
C22	0.066 (5)	0.111 (5)	0.066 (4)	0.030 (4)	0.025 (4)	0.009 (3)
C23	0.083 (5)	0.108 (5)	0.067 (4)	0.031 (4)	0.009 (4)	0.039 (4)
C24	0.078 (5)	0.063 (4)	0.107 (5)	0.021 (4)	0.008 (4)	0.042 (4)
C25	0.126 (6)	0.050 (4)	0.125 (6)	0.015 (4)	0.036 (5)	−0.001 (4)
C26	0.119 (6)	0.070 (5)	0.115 (6)	0.017 (5)	0.038 (5)	−0.019 (4)
C27	0.064 (5)	0.103 (6)	0.100 (5)	−0.004 (4)	−0.006 (4)	−0.052 (4)
C28	0.083 (5)	0.106 (5)	0.060 (4)	−0.014 (4)	0.012 (4)	−0.002 (4)
C29	0.063 (4)	0.053 (4)	0.049 (4)	0.007 (3)	0.011 (3)	0.003 (3)
C30	0.073 (5)	0.081 (4)	0.067 (4)	0.024 (4)	0.015 (3)	0.002 (4)
C31	0.067 (5)	0.070 (5)	0.142 (7)	0.024 (4)	0.033 (5)	0.005 (5)
C32	0.059 (5)	0.076 (5)	0.158 (7)	0.029 (4)	0.021 (5)	0.042 (5)
C33	0.047 (4)	0.083 (4)	0.100 (5)	0.022 (4)	0.003 (3)	0.038 (4)
C34	0.049 (4)	0.069 (4)	0.060 (4)	0.018 (3)	0.008 (3)	0.003 (3)
C35	0.076 (5)	0.107 (5)	0.045 (4)	0.008 (4)	−0.013 (3)	−0.002 (3)
C36	0.084 (5)	0.111 (6)	0.058 (4)	−0.003 (5)	0.002 (4)	−0.020 (4)
C37	0.126 (7)	0.106 (6)	0.109 (6)	0.029 (5)	0.024 (5)	−0.033 (5)
C38	0.172 (7)	0.061 (5)	0.126 (6)	0.027 (5)	0.015 (6)	−0.028 (4)
C39	0.190 (7)	0.066 (4)	0.151 (6)	0.039 (5)	−0.003 (5)	0.026 (4)
C40	0.165 (6)	0.075 (4)	0.118 (5)	0.030 (5)	−0.034 (5)	0.029 (4)
C41	0.073 (5)	0.110 (5)	0.077 (5)	0.018 (4)	0.006 (4)	0.051 (4)
C42	0.073 (4)	0.105 (5)	0.048 (4)	0.029 (4)	0.010 (3)	0.013 (3)
C43	0.065 (5)	0.060 (4)	0.058 (4)	0.007 (3)	0.017 (4)	−0.005 (4)
C44	0.064 (5)	0.081 (5)	0.095 (5)	−0.003 (4)	0.013 (4)	−0.022 (4)
C45	0.105 (7)	0.083 (6)	0.120 (8)	−0.024 (5)	0.050 (6)	−0.030 (5)
C46	0.140 (9)	0.098 (7)	0.067 (6)	−0.048 (5)	0.056 (6)	−0.013 (5)
C47	0.113 (6)	0.075 (5)	0.056 (5)	−0.020 (4)	0.006 (4)	0.019 (3)
C48	0.070 (5)	0.050 (4)	0.057 (5)	0.000 (3)	0.011 (4)	0.009 (3)
C49	0.087 (5)	0.078 (5)	0.096 (5)	0.017 (4)	−0.017 (4)	0.020 (4)
C50	0.064 (5)	0.069 (5)	0.165 (7)	0.013 (4)	−0.016 (5)	0.027 (4)
C51	0.102 (6)	0.071 (5)	0.170 (7)	0.033 (4)	0.052 (5)	0.011 (5)
C52	0.103 (6)	0.098 (6)	0.133 (6)	0.028 (5)	0.054 (5)	0.018 (4)
C53	0.128 (7)	0.099 (5)	0.067 (4)	−0.001 (5)	0.031 (5)	0.035 (4)
C54	0.129 (7)	0.124 (6)	0.053 (5)	0.011 (5)	−0.003 (5)	0.016 (4)
C55	0.088 (5)	0.071 (4)	0.093 (5)	0.011 (4)	−0.009 (4)	0.045 (4)
C56	0.064 (4)	0.058 (4)	0.089 (5)	0.012 (3)	0.001 (4)	0.018 (3)
C57	0.076 (4)	0.048 (3)	0.045 (3)	−0.006 (3)	−0.003 (3)	0.013 (2)
C58	0.055 (4)	0.050 (3)	0.048 (3)	0.004 (3)	0.010 (3)	0.012 (3)
C59	0.063 (4)	0.042 (3)	0.049 (3)	0.011 (3)	0.007 (3)	0.008 (2)
C60	0.042 (3)	0.034 (3)	0.048 (3)	−0.004 (3)	0.006 (2)	0.002 (2)
C61	0.047 (4)	0.040 (3)	0.049 (3)	0.010 (3)	0.015 (3)	0.012 (2)
C62	0.059 (4)	0.041 (3)	0.045 (3)	−0.005 (3)	0.005 (3)	0.003 (2)

Geometric parameters (Å, º) top

Zn1—S4	2.3159 (14)	C11—H11B	0.9700
Zn1—S10	2.3178 (14)	C12—H12A	0.9700
Zn1—S5	2.3276 (13)	C12—H12B	0.9700
Zn1—S9	2.3414 (13)	C13—C14	1.477 (5)
K1—O9	2.783 (3)	C13—H13A	0.9700
K1—O4	2.790 (3)	C13—H13B	0.9700
K1—O10	2.829 (3)	C14—H14A	0.9700
K1—O5	2.837 (3)	C14—H14B	0.9700
K1—O3	2.876 (3)	C15—C16	1.359 (6)
K1—O1	2.911 (3)	C15—C20	1.383 (6)
K1—O8	2.917 (3)	C16—C17	1.374 (8)
K1—O2	2.959 (3)	C16—H16	0.9300
K1—O7	3.034 (3)	C17—C18	1.359 (8)
K1—O6	3.117 (3)	C17—H17	0.9300
K2—O14	2.762 (4)	C18—C19	1.398 (7)
K2—O15	2.794 (3)	C18—H18	0.9300
K2—O19	2.795 (4)	C19—C20	1.361 (6)
K2—O20	2.811 (3)	C19—H19	0.9300
K2—O18	2.884 (4)	C21—C22	1.474 (5)
K2—O13	2.927 (4)	C21—H21A	0.9700
K2—O17	2.967 (3)	C21—H21B	0.9700
K2—O16	2.994 (3)	C22—H22A	0.9700
K2—O12	3.011 (3)	C22—H22B	0.9700
K2—O11	3.069 (3)	C23—C24	1.496 (5)
O1—C1	1.379 (5)	C23—H23A	0.9700
O1—C14	1.400 (5)	C23—H23B	0.9700
O2—C6	1.357 (5)	C24—H24A	0.9700
O2—C7	1.420 (5)	C24—H24B	0.9700
O3—C9	1.406 (5)	C25—C26	1.472 (6)
O3—C8	1.414 (5)	C25—H25A	0.9700
O4—C10	1.408 (5)	C25—H25B	0.9700
O4—C11	1.408 (5)	C26—H26A	0.9700
O5—C13	1.415 (5)	C26—H26B	0.9700
O5—C12	1.421 (5)	C27—C28	1.478 (6)
O6—C15	1.357 (6)	C27—H27A	0.9700
O6—C28	1.404 (5)	C27—H27B	0.9700
O7—C20	1.372 (5)	C28—H28A	0.9700
O7—C21	1.420 (4)	C28—H28B	0.9700
O8—C22	1.399 (5)	C29—C30	1.365 (6)
O8—C23	1.400 (5)	C29—C34	1.384 (6)
O9—C24	1.405 (5)	C30—C31	1.381 (6)
O9—C25	1.412 (5)	C30—H30	0.9300
O10—C27	1.406 (5)	C31—C32	1.346 (6)
O10—C26	1.422 (6)	C31—H31	0.9300
O11—C29	1.364 (5)	C32—C33	1.377 (6)
O11—C42	1.407 (4)	C32—H32	0.9300
O12—C34	1.369 (5)	C33—C34	1.376 (6)
O12—C35	1.400 (4)	C33—H33	0.9300
O13—C36	1.402 (5)	C35—C36	1.482 (6)
O13—C37	1.409 (6)	C35—H35A	0.9700
O14—C38	1.407 (6)	C35—H35B	0.9700
O14—C39	1.409 (6)	C36—H36A	0.9700
O15—C41	1.401 (5)	C36—H36B	0.9700
O15—C40	1.421 (5)	C37—C38	1.446 (6)
O16—C43	1.360 (5)	C37—H37A	0.9700
O16—C56	1.413 (4)	C37—H37B	0.9700
O17—C48	1.351 (5)	C38—H38A	0.9700
O17—C49	1.400 (5)	C38—H38B	0.9700
O18—C51	1.416 (5)	C39—C40	1.388 (6)
O18—C50	1.423 (5)	C39—H39A	0.9700
O19—C53	1.404 (5)	C39—H39B	0.9700
O19—C52	1.411 (6)	C40—H40A	0.9700
O20—C55	1.406 (5)	C40—H40B	0.9700
O20—C54	1.419 (5)	C41—C42	1.480 (5)
S1—C57	1.697 (5)	C41—H41A	0.9700
S1—C59	1.738 (4)	C41—H41B	0.9700
S2—C57	1.727 (4)	C42—H42A	0.9700
S2—C58	1.749 (4)	C42—H42B	0.9700
S3—C57	1.645 (4)	C43—C44	1.364 (6)
S3—S8ⁱ	3.5034 (19)	C43—C48	1.385 (6)
S4—C58	1.731 (4)	C44—C45	1.389 (7)
S5—C59	1.716 (5)	C44—H44	0.9300
S6—C60	1.741 (4)	C45—C46	1.359 (8)
S6—C62	1.747 (4)	C45—H45	0.9300
S7—C60	1.696 (4)	C46—C47	1.380 (7)
S7—C61	1.735 (4)	C46—H46	0.9300
S8—C60	1.645 (4)	C47—C48	1.372 (6)
S9—C61	1.732 (4)	C47—H47	0.9300
S10—C62	1.725 (4)	C49—C50	1.491 (6)
C1—C2	1.366 (6)	C49—H49A	0.9700
C1—C6	1.390 (6)	C49—H49B	0.9700
C2—C3	1.383 (8)	C50—H50A	0.9700
C2—H2	0.9300	C50—H50B	0.9700
C3—C4	1.341 (8)	C51—C52	1.505 (6)
C3—H3	0.9300	C51—H51A	0.9700
C4—C5	1.381 (8)	C51—H51B	0.9700
C4—H4	0.9300	C52—H52A	0.9700
C5—C6	1.380 (6)	C52—H52B	0.9700
C5—H5	0.9300	C53—C54	1.484 (6)
C7—C8	1.461 (5)	C53—H53A	0.9700
C7—H7A	0.9700	C53—H53B	0.9700
C7—H7B	0.9700	C54—H54A	0.9700
C8—H8A	0.9700	C54—H54B	0.9700
C8—H8B	0.9700	C55—C56	1.490 (5)
C9—C10	1.478 (5)	C55—H55A	0.9700
C9—H9A	0.9700	C55—H55B	0.9700
C9—H9B	0.9700	C56—H56A	0.9700
C10—H10A	0.9700	C56—H56B	0.9700
C10—H10B	0.9700	C58—C59	1.357 (5)
C11—C12	1.478 (6)	C61—C62	1.350 (5)
C11—H11A	0.9700

S4—Zn1—S10	120.26 (5)	H13A—C13—H13B	108.3
S4—Zn1—S5	95.64 (5)	O1—C14—C13	107.5 (4)
S10—Zn1—S5	112.18 (5)	O1—C14—H14A	110.2
S4—Zn1—S9	116.65 (5)	C13—C14—H14A	110.2
S10—Zn1—S9	94.80 (5)	O1—C14—H14B	110.2
S5—Zn1—S9	119.07 (5)	C13—C14—H14B	110.2
O9—K1—O4	94.54 (10)	H14A—C14—H14B	108.5
O9—K1—O10	61.19 (11)	O6—C15—C16	124.6 (7)
O4—K1—O10	133.84 (12)	O6—C15—C20	116.4 (6)
O9—K1—O5	134.55 (11)	C16—C15—C20	118.9 (7)
O4—K1—O5	61.13 (10)	C15—C16—C17	120.7 (8)
O10—K1—O5	161.77 (12)	C15—C16—H16	119.6
O9—K1—O3	75.50 (10)	C17—C16—H16	119.6
O4—K1—O3	60.89 (10)	C18—C17—C16	120.3 (9)
O10—K1—O3	74.61 (11)	C18—C17—H17	119.9
O5—K1—O3	115.29 (10)	C16—C17—H17	119.9
O9—K1—O1	168.97 (11)	C17—C18—C19	119.9 (9)
O4—K1—O1	91.23 (10)	C17—C18—H18	120.1
O10—K1—O1	108.23 (11)	C19—C18—H18	120.1
O5—K1—O1	56.43 (10)	C20—C19—C18	118.7 (7)
O3—K1—O1	99.30 (10)	C20—C19—H19	120.6
O9—K1—O8	60.65 (10)	C18—C19—H19	120.6
O4—K1—O8	75.72 (10)	C19—C20—O7	125.0 (7)
O10—K1—O8	115.43 (10)	C19—C20—C15	121.4 (6)
O5—K1—O8	75.67 (10)	O7—C20—C15	113.6 (6)
O3—K1—O8	114.23 (11)	O7—C21—C22	106.9 (4)
O1—K1—O8	130.10 (11)	O7—C21—H21A	110.3
O9—K1—O2	120.59 (11)	C22—C21—H21A	110.3
O4—K1—O2	89.86 (10)	O7—C21—H21B	110.3
O10—K1—O2	73.82 (9)	C22—C21—H21B	110.3
O5—K1—O2	98.57 (10)	H21A—C21—H21B	108.6
O3—K1—O2	55.79 (10)	O8—C22—C21	109.3 (4)
O1—K1—O2	49.93 (10)	O8—C22—H22A	109.8
O8—K1—O2	165.54 (10)	C21—C22—H22A	109.8
O9—K1—O7	87.30 (10)	O8—C22—H22B	109.8
O4—K1—O7	121.94 (10)	C21—C22—H22B	109.8
O10—K1—O7	97.10 (10)	H22A—C22—H22B	108.3
O5—K1—O7	77.04 (9)	O8—C23—C24	113.0 (4)
O3—K1—O7	162.80 (10)	O8—C23—H23A	109.0
O1—K1—O7	97.61 (10)	C24—C23—H23A	109.0
O8—K1—O7	55.20 (10)	O8—C23—H23B	109.0
O2—K1—O7	137.20 (11)	C24—C23—H23B	109.0
O9—K1—O6	87.25 (10)	H23A—C23—H23B	107.8
O4—K1—O6	170.45 (11)	O9—C24—C23	109.2 (5)
O10—K1—O6	54.86 (11)	O9—C24—H24A	109.8
O5—K1—O6	111.29 (11)	C23—C24—H24A	109.8
O3—K1—O6	128.54 (11)	O9—C24—H24B	109.8
O1—K1—O6	88.61 (9)	C23—C24—H24B	109.8
O8—K1—O6	97.14 (10)	H24A—C24—H24B	108.3
O2—K1—O6	97.31 (10)	O9—C25—C26	107.9 (5)
O7—K1—O6	48.70 (10)	O9—C25—H25A	110.1
O14—K2—O15	61.33 (11)	C26—C25—H25A	110.1
O14—K2—O19	93.99 (12)	O9—C25—H25B	110.1
O15—K2—O19	138.58 (13)	C26—C25—H25B	110.1
O14—K2—O20	134.91 (13)	H25A—C25—H25B	108.4
O15—K2—O20	158.44 (12)	O10—C26—C25	114.5 (5)
O19—K2—O20	61.65 (12)	O10—C26—H26A	108.6
O14—K2—O18	74.71 (12)	C25—C26—H26A	108.6
O15—K2—O18	79.53 (11)	O10—C26—H26B	108.6
O19—K2—O18	61.20 (12)	C25—C26—H26B	108.6
O20—K2—O18	115.98 (11)	H26A—C26—H26B	107.6
O14—K2—O13	59.53 (12)	O10—C27—C28	110.0 (5)
O15—K2—O13	112.60 (11)	O10—C27—H27A	109.7
O19—K2—O13	74.13 (11)	C28—C27—H27A	109.7
O20—K2—O13	76.78 (11)	O10—C27—H27B	109.7
O18—K2—O13	111.96 (13)	C28—C27—H27B	109.7
O14—K2—O17	120.53 (12)	H27A—C27—H27B	108.2
O15—K2—O17	77.88 (10)	O6—C28—C27	107.4 (5)
O19—K2—O17	89.55 (11)	O6—C28—H28A	110.2
O20—K2—O17	98.03 (10)	C27—C28—H28A	110.2
O18—K2—O17	55.83 (11)	O6—C28—H28B	110.2
O13—K2—O17	163.47 (12)	C27—C28—H28B	110.2
O14—K2—O16	169.34 (12)	H28A—C28—H28B	108.5
O15—K2—O16	109.85 (11)	O11—C29—C30	125.9 (5)
O19—K2—O16	89.59 (11)	O11—C29—C34	113.9 (5)
O20—K2—O16	55.32 (10)	C30—C29—C34	120.2 (5)
O18—K2—O16	98.40 (10)	C29—C30—C31	118.8 (5)
O13—K2—O16	131.13 (12)	C29—C30—H30	120.6
O17—K2—O16	49.37 (9)	C31—C30—H30	120.6
O14—K2—O12	88.61 (11)	C32—C31—C30	121.4 (7)
O15—K2—O12	95.45 (10)	C32—C31—H31	119.3
O19—K2—O12	118.09 (11)	C30—C31—H31	119.3
O20—K2—O12	73.70 (9)	C31—C32—C33	120.5 (7)
O18—K2—O12	163.01 (10)	C31—C32—H32	119.8
O13—K2—O12	54.81 (11)	C33—C32—H32	119.8
O17—K2—O12	139.36 (11)	C34—C33—C32	118.9 (6)
O16—K2—O12	98.56 (9)	C34—C33—H33	120.5
O14—K2—O11	90.56 (11)	C32—C33—H33	120.5
O15—K2—O11	54.63 (10)	O12—C34—C33	125.1 (6)
O19—K2—O11	165.98 (12)	O12—C34—C29	114.6 (5)
O20—K2—O11	106.19 (11)	C33—C34—C29	120.3 (5)
O18—K2—O11	132.81 (11)	O12—C35—C36	106.8 (4)
O13—K2—O11	96.98 (11)	O12—C35—H35A	110.4
O17—K2—O11	99.54 (10)	C36—C35—H35A	110.4
O16—K2—O11	88.32 (9)	O12—C35—H35B	110.4
O12—K2—O11	48.70 (9)	C36—C35—H35B	110.4
C1—O1—C14	120.3 (5)	H35A—C35—H35B	108.6
C1—O1—K1	106.2 (3)	O13—C36—C35	107.8 (5)
C14—O1—K1	113.2 (3)	O13—C36—H36A	110.1
C6—O2—C7	118.8 (5)	C35—C36—H36A	110.1
C6—O2—K1	105.3 (3)	O13—C36—H36B	110.1
C7—O2—K1	112.3 (3)	C35—C36—H36B	110.1
C9—O3—C8	114.1 (4)	H36A—C36—H36B	108.5
C9—O3—K1	106.6 (3)	O13—C37—C38	114.7 (6)
C8—O3—K1	121.2 (3)	O13—C37—H37A	108.6
C10—O4—C11	111.8 (4)	C38—C37—H37A	108.6
C10—O4—K1	118.5 (3)	O13—C37—H37B	108.6
C11—O4—K1	117.8 (3)	C38—C37—H37B	108.6
C13—O5—C12	113.7 (4)	H37A—C37—H37B	107.6
C13—O5—K1	121.6 (3)	O14—C38—C37	110.3 (6)
C12—O5—K1	108.0 (3)	O14—C38—H38A	109.6
C15—O6—C28	120.1 (5)	C37—C38—H38A	109.6
C15—O6—K1	101.1 (3)	O14—C38—H38B	109.6
C28—O6—K1	106.4 (3)	C37—C38—H38B	109.6
C20—O7—C21	118.2 (4)	H38A—C38—H38B	108.1
C20—O7—K1	102.5 (3)	C40—C39—O14	113.6 (6)
C21—O7—K1	108.6 (3)	C40—C39—H39A	108.9
C22—O8—C23	114.3 (4)	O14—C39—H39A	108.9
C22—O8—K1	121.9 (3)	C40—C39—H39B	108.9
C23—O8—K1	106.7 (3)	O14—C39—H39B	108.9
C24—O9—C25	110.9 (4)	H39A—C39—H39B	107.7
C24—O9—K1	118.3 (3)	C39—C40—O15	114.7 (5)
C25—O9—K1	118.4 (3)	C39—C40—H40A	108.6
C27—O10—C26	113.8 (5)	O15—C40—H40A	108.6
C27—O10—K1	125.4 (3)	C39—C40—H40B	108.6
C26—O10—K1	107.0 (3)	O15—C40—H40B	108.6
C29—O11—C42	119.7 (4)	H40A—C40—H40B	107.6
C29—O11—K2	100.7 (3)	O15—C41—C42	109.0 (4)
C42—O11—K2	106.6 (3)	O15—C41—H41A	109.9
C34—O12—C35	118.6 (4)	C42—C41—H41A	109.9
C34—O12—K2	102.2 (3)	O15—C41—H41B	109.9
C35—O12—K2	111.0 (3)	C42—C41—H41B	109.9
C36—O13—C37	115.2 (5)	H41A—C41—H41B	108.3
C36—O13—K2	121.8 (3)	O11—C42—C41	106.7 (4)
C37—O13—K2	106.7 (3)	O11—C42—H42A	110.4
C38—O14—C39	113.3 (5)	C41—C42—H42A	110.4
C38—O14—K2	121.3 (3)	O11—C42—H42B	110.4
C39—O14—K2	116.3 (3)	C41—C42—H42B	110.4
C41—O15—C40	115.8 (5)	H42A—C42—H42B	108.6
C41—O15—K2	126.6 (3)	O16—C43—C44	126.0 (7)
C40—O15—K2	108.5 (3)	O16—C43—C48	113.9 (6)
C43—O16—C56	118.7 (4)	C44—C43—C48	120.1 (6)
C43—O16—K2	107.2 (3)	C43—C44—C45	120.9 (7)
C56—O16—K2	112.3 (3)	C43—C44—H44	119.6
C48—O17—C49	118.0 (5)	C45—C44—H44	119.6
C48—O17—K2	107.3 (3)	C46—C45—C44	118.4 (9)
C49—O17—K2	111.9 (3)	C46—C45—H45	120.8
C51—O18—C50	113.5 (5)	C44—C45—H45	120.8
C51—O18—K2	107.5 (3)	C45—C46—C47	121.6 (9)
C50—O18—K2	121.0 (3)	C45—C46—H46	119.2
C53—O19—C52	113.1 (5)	C47—C46—H46	119.2
C53—O19—K2	117.1 (3)	C48—C47—C46	119.7 (7)
C52—O19—K2	118.1 (3)	C48—C47—H47	120.2
C55—O20—C54	114.0 (4)	C46—C47—H47	120.2
C55—O20—K2	124.4 (3)	O17—C48—C47	126.4 (7)
C54—O20—K2	106.7 (3)	O17—C48—C43	114.2 (6)
C57—S1—C59	100.0 (2)	C47—C48—C43	119.4 (6)
C57—S2—C58	98.7 (2)	O17—C49—C50	106.1 (5)
C58—S4—Zn1	94.81 (17)	O17—C49—H49A	110.5
C59—S5—Zn1	94.98 (15)	C50—C49—H49A	110.5
C60—S6—C62	98.2 (2)	O17—C49—H49B	110.5
C60—S7—C61	100.3 (2)	C50—C49—H49B	110.5
C61—S9—Zn1	94.74 (15)	H49A—C49—H49B	108.7
C62—S10—Zn1	95.34 (16)	O18—C50—C49	108.5 (5)
C2—C1—O1	126.1 (7)	O18—C50—H50A	110.0
C2—C1—C6	120.9 (6)	C49—C50—H50A	110.0
O1—C1—C6	113.0 (6)	O18—C50—H50B	110.0
C1—C2—C3	117.6 (7)	C49—C50—H50B	110.0
C1—C2—H2	121.2	H50A—C50—H50B	108.4
C3—C2—H2	121.2	O18—C51—C52	113.4 (5)
C4—C3—C2	122.3 (10)	O18—C51—H51A	108.9
C4—C3—H3	118.9	C52—C51—H51A	108.9
C2—C3—H3	118.9	O18—C51—H51B	108.9
C3—C4—C5	120.7 (10)	C52—C51—H51B	108.9
C3—C4—H4	119.7	H51A—C51—H51B	107.7
C5—C4—H4	119.7	O19—C52—C51	109.7 (6)
C6—C5—C4	118.3 (8)	O19—C52—H52A	109.7
C6—C5—H5	120.8	C51—C52—H52A	109.7
C4—C5—H5	120.8	O19—C52—H52B	109.7
O2—C6—C5	126.1 (7)	C51—C52—H52B	109.7
O2—C6—C1	113.8 (6)	H52A—C52—H52B	108.2
C5—C6—C1	120.1 (6)	O19—C53—C54	108.7 (5)
O2—C7—C8	106.6 (4)	O19—C53—H53A	109.9
O2—C7—H7A	110.4	C54—C53—H53A	109.9
C8—C7—H7A	110.4	O19—C53—H53B	109.9
O2—C7—H7B	110.4	C54—C53—H53B	109.9
C8—C7—H7B	110.4	H53A—C53—H53B	108.3
H7A—C7—H7B	108.6	O20—C54—C53	113.9 (5)
O3—C8—C7	108.9 (5)	O20—C54—H54A	108.8
O3—C8—H8A	109.9	C53—C54—H54A	108.8
C7—C8—H8A	109.9	O20—C54—H54B	108.8
O3—C8—H8B	109.9	C53—C54—H54B	108.8
C7—C8—H8B	109.9	H54A—C54—H54B	107.7
H8A—C8—H8B	108.3	O20—C55—C56	109.9 (4)
O3—C9—C10	114.7 (4)	O20—C55—H55A	109.7
O3—C9—H9A	108.6	C56—C55—H55A	109.7
C10—C9—H9A	108.6	O20—C55—H55B	109.7
O3—C9—H9B	108.6	C56—C55—H55B	109.7
C10—C9—H9B	108.6	H55A—C55—H55B	108.2
H9A—C9—H9B	107.6	O16—C56—C55	105.1 (4)
O4—C10—C9	108.9 (5)	O16—C56—H56A	110.7
O4—C10—H10A	109.9	C55—C56—H56A	110.7
C9—C10—H10A	109.9	O16—C56—H56B	110.7
O4—C10—H10B	109.9	C55—C56—H56B	110.7
C9—C10—H10B	109.9	H56A—C56—H56B	108.8
H10A—C10—H10B	108.3	S3—C57—S1	125.4 (3)
O4—C11—C12	109.1 (5)	S3—C57—S2	123.3 (3)
O4—C11—H11A	109.9	S1—C57—S2	111.3 (3)
C12—C11—H11A	109.9	C59—C58—S4	127.3 (4)
O4—C11—H11B	109.9	C59—C58—S2	115.2 (3)
C12—C11—H11B	109.9	S4—C58—S2	117.6 (3)
H11A—C11—H11B	108.3	C58—C59—S5	127.1 (3)
O5—C12—C11	113.5 (4)	C58—C59—S1	114.7 (4)
O5—C12—H12A	108.9	S5—C59—S1	118.2 (3)
C11—C12—H12A	108.9	S8—C60—S7	126.2 (3)
O5—C12—H12B	108.9	S8—C60—S6	122.8 (3)
C11—C12—H12B	108.9	S7—C60—S6	111.0 (2)
H12A—C12—H12B	107.7	C62—C61—S9	126.8 (3)
O5—C13—C14	108.8 (4)	C62—C61—S7	114.5 (3)
O5—C13—H13A	109.9	S9—C61—S7	118.6 (3)
C14—C13—H13A	109.9	C61—C62—S10	127.1 (4)
O5—C13—H13B	109.9	C61—C62—S6	115.9 (3)
C14—C13—H13B	109.9	S10—C62—S6	116.9 (3)

Symmetry code: (i) x−1, y−1, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C30—H30···S2	0.93	2.93	3.685 (5)	140
C21—H21B···S1	0.97	2.93	3.706 (5)	138
C13—H13B···S5	0.97	2.99	3.852 (5)	149
C33—H33···S3ⁱⁱ	0.93	2.90	3.756 (6)	154
C3—H3···S2ⁱⁱⁱ	0.93	2.93	3.849 (9)	171
C35—H35A···S8^iv	0.97	2.95	3.665 (5)	131
C49—H49B···S10^v	0.97	2.92	3.791 (6)	150
C24—H24A···S9^vi	0.97	2.96	3.906 (5)	165
C7—H7A···S9^vii	0.97	2.97	3.538 (5)	119

Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y+1, −z; (iv) −x+2, −y+2, −z+1; (v) x−1, y, z; (vi) x, y−1, z; (vii) −x+2, −y+1, −z.

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