Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The crystal structure of the title compound, bis(μ-N,N-di­butyl­di­thio­carbamato-κ2S:S′)­bis­[(N,N-di­butyl­di­thio­carbamato-κ2S,S′)­zinc(II)], [Zn2(C9H18NS2)4], has been determined at 180 K. The structure contains two crystallographically unique Zn2+ metal centres, showing almost identical slightly distorted tetrahedral coordination environments, and forming a dinuclear complex with two skew-bridging syn-N,N-di­butyl­di­thio­carbamate ligands. Two other di­thio­carbamate ligands are connected to the Zn2+ centres in a syn,syn-chelate coordination mode.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680302419X/cf6295sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680302419X/cf6295Isup2.hkl
Contains datablock I

CCDC reference: 226672

Key indicators

  • Single-crystal X-ray study
  • T = 180 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.066
  • wR factor = 0.196
  • Data-to-parameter ratio = 27.2

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.87 Ratio
Author Response: After several recrystallisation attempts, the crystal chosen for X-ray diffraction analysis was a very small block (dimensions of 0.14x0.12x0.10 mm) of average quality. Although the collected data set was not ideal, structure solution and refinement proceeded routinely, with the exception of some C atoms. These are severely affected by thermal disorder and failed to refine successfully with anisotropic displacement parameters (see Experimental Section). Attempts were made to model the disorder along the alkyl chains of the substituent groups, but little progress was made in achieving a better refinement convergence than that given in this communication.
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.29 Ratio
Author Response: Please, see response to _vrf_PLAT220_I.

Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ..... = 10 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C34 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H18B .. H25B = 2.07 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... S6 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C35 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C12 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C16 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C17 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C26 PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXTL (Bruker, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

bis(µ-N,N-dibutyldithiocarbamato- κ2S:S')bis[(N,N-dibutyldithiocarbamato-κ2S,S')zinc(II)] top
Crystal data top
[Zn2(C9H18NS2)4]F(000) = 2016
Mr = 948.20Dx = 1.285 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 22557 reflections
a = 16.036 (3) Åθ = 1.0–27.5°
b = 16.604 (3) ŵ = 1.35 mm1
c = 18.487 (4) ÅT = 180 K
β = 95.10 (3)°Block, colourless
V = 4902.7 (17) Å30.14 × 0.12 × 0.10 mm
Z = 4
Data collection top
Nonius KappaCCD
diffractometer
7744 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.037
Thin–slice ω and φ scansθmax = 27.5°, θmin = 3.5°
Absorption correction: multi-scan
(Sortav; Blessing, 1995)
h = 2020
Tmin = 0.748, Tmax = 0.877k = 2021
30156 measured reflectionsl = 1823
11123 independent reflections
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)] = 0.066Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.196H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0737P)2 + 11.7125P]
where P = (Fo2 + 2Fc2)/3
11123 reflections(Δ/σ)max < 0.001
409 parametersΔρmax = 1.64 e Å3
50 restraintsΔρmin = 0.86 e Å3
Special details top

Experimental. Zn atoms directly located from Patterson synthesis. The remaining atoms were located from consecutive difference Fourier map syntheses.

Although all the C-atoms from the butyl substituent groups were easily found in difference Fourier maps, they are severely affected by thermal disorder, which is reflected in large Ueq when isotropic displacements are considered. Anisotropic treatment for these atoms results in large adps for some of them. Common/independent isotropic displacement parameters were used for the following C-atoms: 1 - C24 2 - C25 3 - C8 C17 C26 C35 4 - C9 C27 C38

The C18 atom was found to be disordered over two different positions. This was modelled with partial occupancies of 60 and 40% for C18 and C18', respectively.

The –CH2—CH2—CH2—CH3 chains were also refined with bond length restraints (C–C distance of 1.52 A, plus a geometrical restraint for the C···C···C distance associated with the refined C–C bond length).

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*/UeqOcc. (<1)
Zn10.29406 (3)0.91781 (3)0.60034 (3)0.04816 (16)
Zn20.21360 (3)0.92350 (3)0.40513 (3)0.04807 (16)
S10.36961 (7)0.79986 (7)0.63130 (7)0.0516 (3)
S20.29278 (8)0.90940 (8)0.73182 (7)0.0580 (3)
N10.3705 (2)0.7727 (2)0.7738 (2)0.0543 (10)
C10.3473 (3)0.8222 (3)0.7192 (3)0.0485 (10)
C20.4198 (3)0.6993 (3)0.7629 (3)0.0598 (13)
H2A0.40350.67760.71380.072*
H2B0.40590.65810.79870.072*
C30.5135 (3)0.7138 (3)0.7708 (3)0.0636 (14)
H3A0.52670.75950.73940.076*
H3B0.53100.72900.82170.076*
C40.5629 (3)0.6414 (3)0.7510 (3)0.0696 (15)
H4A0.54590.62620.70000.084*
H4B0.54980.59560.78230.084*
C50.6572 (3)0.6569 (4)0.7596 (4)0.089 (2)
H5A0.68690.60830.74620.133*
H5B0.67450.67090.81020.133*
H5C0.67060.70150.72790.133*
C60.3479 (3)0.7896 (4)0.8479 (3)0.0739 (17)
H6A0.34640.73820.87490.089*
H6B0.29090.81300.84480.089*
C70.4078 (4)0.8470 (5)0.8905 (3)0.100 (2)
H7A0.40980.89950.86540.120*
H7B0.46500.82410.89640.120*
C80.3725 (7)0.8572 (7)0.9652 (5)0.152 (2)*
H8A0.31250.87210.95830.183*
H8B0.37750.80580.99250.183*
C90.4202 (8)0.9210 (8)1.0065 (7)0.205 (3)*
H9A0.42580.90711.05820.307*
H9B0.39050.97240.99960.307*
H9C0.47600.92580.98900.307*
S30.15428 (7)0.90073 (8)0.55006 (6)0.0514 (3)
S40.14958 (8)1.03786 (8)0.44524 (6)0.0529 (3)
N20.0861 (2)1.0451 (3)0.5724 (2)0.0605 (11)
C100.1264 (2)1.0006 (3)0.5280 (2)0.0475 (10)
C110.0615 (3)1.0165 (4)0.6426 (3)0.0736 (17)
H11A0.06440.95700.64360.088*
H11B0.00251.03200.64700.088*
C120.1155 (3)1.0495 (3)0.7076 (2)0.0580 (12)
H12A0.17451.03390.70390.070*
H12B0.11251.10910.70740.070*
C130.0872 (4)1.0180 (4)0.7781 (3)0.0799 (17)
H13A0.09020.95850.77830.096*
H13B0.02801.03360.78160.096*
C140.1405 (5)1.0507 (5)0.8433 (3)0.098 (2)
H14A0.11971.02980.88800.147*
H14B0.13761.10970.84330.147*
H14C0.19871.03370.84090.147*
C150.0595 (3)1.1277 (3)0.5516 (4)0.0827 (19)
H15A0.00961.14220.57670.099*
H15B0.04371.12970.49870.099*
C160.1290 (4)1.1890 (4)0.5712 (4)0.093 (2)
H16A0.14781.18530.62360.111*
H16B0.17761.17800.54320.111*
C170.0946 (7)1.2717 (5)0.5534 (6)0.152 (2)*
H17A0.04351.28060.57870.183*0.600 (13)
H17B0.13651.31290.57070.183*0.600 (13)
H17C0.08541.27480.49980.183*0.400 (13)
H17D0.03861.27410.57190.183*0.400 (13)
C180.0743 (14)1.2808 (12)0.4746 (8)0.205 (3)*0.600 (13)
H18A0.08271.33690.46060.307*0.600 (13)
H18B0.01581.26560.46190.307*0.600 (13)
H18C0.11091.24580.44870.307*0.600 (13)
C18'0.1386 (18)1.3465 (10)0.5776 (18)0.205 (3)*0.400 (13)
H18D0.11971.39090.54530.307*0.400 (13)
H18E0.19911.33910.57630.307*0.400 (13)
H18F0.12621.35910.62730.307*0.400 (13)
S50.13939 (7)0.80851 (7)0.36401 (7)0.0517 (3)
S60.21634 (10)0.92856 (10)0.27351 (7)0.0713 (4)
N30.1360 (3)0.7976 (3)0.2199 (2)0.0699 (13)
C190.1602 (3)0.8406 (3)0.2788 (3)0.0541 (11)
C200.0846 (3)0.7250 (4)0.2236 (3)0.0711 (16)
H20A0.10120.69640.26960.085*
H20B0.09560.68870.18310.085*
C210.0091 (3)0.7432 (3)0.2197 (3)0.0676 (15)
H21A0.02040.77920.26040.081*
H21B0.02590.77190.17370.081*
C220.0610 (3)0.6681 (3)0.2233 (4)0.0799 (19)
H22A0.04480.64000.26960.096*
H22B0.04860.63160.18320.096*
C230.1544 (3)0.6852 (4)0.2177 (4)0.091 (2)
H23A0.18490.63520.22550.137*
H23B0.17210.70670.16940.137*
H23C0.16640.72470.25480.137*
C240.1639 (5)0.8206 (5)0.1451 (4)0.099 (2)*
H24A0.22150.84280.15050.119*
H24B0.16350.77250.11340.119*
C250.1037 (6)0.8827 (5)0.1123 (5)0.133 (3)*
H25A0.09170.92240.15000.160*
H25B0.05030.85620.09500.160*
C260.1396 (7)0.9278 (6)0.0470 (5)0.152 (2)*
H26A0.10210.97220.02900.183*
H26B0.19590.95000.06140.183*
C270.1434 (9)0.8639 (8)0.0088 (6)0.205 (3)*
H27A0.16840.88590.05110.307*
H27B0.08670.84460.02360.307*
H27C0.17770.81900.01150.307*
S70.35428 (7)0.91066 (7)0.45436 (6)0.0467 (3)
S80.35135 (7)1.03892 (7)0.56711 (6)0.0476 (3)
N40.4115 (2)1.0613 (2)0.4403 (2)0.0451 (8)
C280.3752 (2)1.0098 (3)0.4820 (2)0.0423 (9)
C290.4376 (3)1.0404 (3)0.3679 (2)0.0522 (11)
H29A0.43740.98110.36270.063*
H29B0.49571.05930.36470.063*
C300.3818 (3)1.0766 (3)0.3058 (2)0.0483 (10)
H30A0.38351.13610.30950.058*
H30B0.32331.05910.30930.058*
C310.4099 (4)1.0507 (3)0.2328 (2)0.0657 (14)
H31A0.40890.99120.22970.079*
H31B0.46831.06870.22940.079*
C320.3543 (4)1.0855 (4)0.1692 (3)0.0823 (18)
H32A0.37621.06970.12350.123*
H32B0.35361.14440.17290.123*
H32C0.29721.06470.17040.123*
C330.4305 (3)1.1448 (3)0.4642 (3)0.0538 (11)
H33A0.47631.16590.43700.065*
H33B0.45071.14420.51640.065*
C340.3561 (3)1.2012 (3)0.4531 (3)0.0573 (12)
H34A0.33621.20290.40080.069*
H34B0.30991.18040.47990.069*
C350.3788 (6)1.2846 (5)0.4790 (6)0.152 (2)*
H35A0.42991.30160.45670.183*
H35B0.39281.28280.53220.183*
C360.3120 (8)1.3472 (7)0.4624 (7)0.205 (3)*
H36A0.33001.39830.48530.307*
H36B0.25991.32950.48130.307*
H36C0.30271.35470.40970.307*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0409 (3)0.0541 (3)0.0481 (3)0.0058 (2)0.0039 (2)0.0090 (2)
Zn20.0443 (3)0.0506 (3)0.0480 (3)0.0000 (2)0.0031 (2)0.0063 (2)
S10.0466 (6)0.0512 (6)0.0558 (7)0.0066 (5)0.0012 (5)0.0047 (5)
S20.0589 (7)0.0676 (8)0.0469 (6)0.0171 (6)0.0018 (5)0.0093 (6)
N10.042 (2)0.059 (2)0.062 (2)0.0004 (17)0.0002 (17)0.022 (2)
C10.035 (2)0.055 (3)0.055 (3)0.0017 (19)0.0029 (18)0.012 (2)
C20.045 (2)0.054 (3)0.079 (3)0.001 (2)0.005 (2)0.027 (3)
C30.043 (3)0.063 (3)0.082 (4)0.002 (2)0.008 (2)0.018 (3)
C40.054 (3)0.067 (3)0.087 (4)0.005 (3)0.003 (3)0.024 (3)
C50.053 (3)0.098 (5)0.115 (5)0.012 (3)0.006 (3)0.041 (4)
C60.062 (3)0.096 (4)0.064 (3)0.005 (3)0.011 (3)0.035 (3)
C70.078 (4)0.148 (7)0.071 (4)0.021 (5)0.005 (3)0.006 (4)
S30.0392 (5)0.0671 (7)0.0474 (6)0.0025 (5)0.0004 (4)0.0068 (5)
S40.0555 (7)0.0548 (7)0.0458 (6)0.0137 (5)0.0100 (5)0.0012 (5)
N20.0327 (18)0.077 (3)0.072 (3)0.0068 (19)0.0048 (18)0.032 (2)
C100.0290 (19)0.065 (3)0.047 (2)0.0006 (19)0.0076 (16)0.009 (2)
C110.043 (3)0.105 (5)0.075 (4)0.026 (3)0.019 (2)0.040 (3)
C120.041 (2)0.060 (3)0.072 (3)0.004 (2)0.001 (2)0.015 (2)
C130.080 (4)0.085 (4)0.075 (4)0.010 (3)0.014 (3)0.026 (3)
C140.115 (6)0.109 (6)0.067 (4)0.005 (5)0.003 (4)0.006 (4)
C150.048 (3)0.079 (4)0.125 (5)0.006 (3)0.022 (3)0.037 (4)
C160.107 (5)0.081 (4)0.090 (5)0.022 (4)0.010 (4)0.024 (4)
S50.0429 (6)0.0537 (7)0.0576 (7)0.0048 (5)0.0006 (5)0.0049 (5)
S60.0837 (10)0.0822 (10)0.0475 (7)0.0286 (8)0.0037 (6)0.0029 (6)
N30.062 (3)0.089 (3)0.059 (3)0.011 (2)0.002 (2)0.023 (2)
C190.044 (2)0.065 (3)0.054 (3)0.006 (2)0.002 (2)0.014 (2)
C200.048 (3)0.082 (4)0.083 (4)0.008 (3)0.001 (3)0.040 (3)
C210.050 (3)0.076 (4)0.074 (4)0.005 (3)0.010 (2)0.017 (3)
C220.045 (3)0.081 (4)0.112 (5)0.003 (3)0.004 (3)0.046 (4)
C230.044 (3)0.110 (5)0.117 (6)0.001 (3)0.002 (3)0.044 (4)
S70.0413 (5)0.0478 (6)0.0505 (6)0.0070 (5)0.0022 (4)0.0016 (5)
S80.0501 (6)0.0500 (6)0.0411 (6)0.0003 (5)0.0046 (4)0.0002 (5)
N40.0341 (17)0.050 (2)0.050 (2)0.0041 (15)0.0012 (15)0.0100 (17)
C280.0273 (18)0.053 (2)0.044 (2)0.0070 (17)0.0083 (16)0.0050 (19)
C290.043 (2)0.060 (3)0.054 (3)0.010 (2)0.010 (2)0.013 (2)
C300.046 (2)0.049 (2)0.050 (3)0.0019 (19)0.0048 (19)0.009 (2)
C310.077 (4)0.065 (3)0.057 (3)0.001 (3)0.019 (3)0.006 (3)
C320.113 (5)0.081 (4)0.051 (3)0.008 (4)0.000 (3)0.003 (3)
C330.043 (2)0.057 (3)0.061 (3)0.005 (2)0.004 (2)0.008 (2)
C340.054 (3)0.049 (3)0.066 (3)0.000 (2)0.010 (2)0.001 (2)
Geometric parameters (Å, º) top
Zn1—S82.3164 (14)C17—H17D0.990
Zn1—S12.3468 (13)C18—H18A0.980
Zn1—S32.3659 (13)C18—H18B0.980
Zn1—S22.4365 (14)C18—H18C0.980
Zn2—S42.3118 (14)C18'—H18D0.980
Zn2—S52.3406 (13)C18'—H18E0.980
Zn2—S72.3660 (13)C18'—H18F0.980
Zn2—S62.4390 (16)S5—C191.723 (5)
S1—C11.734 (5)S6—C191.723 (5)
S2—C11.719 (5)N3—C191.332 (6)
N1—C11.329 (5)N3—C201.466 (7)
N1—C61.475 (7)N3—C241.539 (8)
N1—C21.476 (6)C20—C211.528 (6)
C2—C31.517 (5)C20—H20A0.990
C2—H2A0.990C20—H20B0.990
C2—H2B0.990C21—C221.504 (6)
C3—C41.503 (6)C21—H21A0.990
C3—H3A0.990C21—H21B0.990
C3—H3B0.990C22—C231.519 (6)
C4—C51.528 (6)C22—H22A0.990
C4—H4A0.990C22—H22B0.990
C4—H4B0.990C23—H23A0.980
C5—H5A0.980C23—H23B0.980
C5—H5B0.980C23—H23C0.980
C5—H5C0.980C24—C251.504 (7)
C6—C71.522 (7)C24—H24A0.990
C6—H6A0.990C24—H24B0.990
C6—H6B0.990C25—C261.571 (8)
C7—C81.548 (8)C25—H25A0.990
C7—H7A0.990C25—H25B0.990
C7—H7B0.990C26—C271.486 (8)
C8—C91.479 (17)C26—H26A0.990
C8—H8A0.990C26—H26B0.990
C8—H8B0.990C27—H27A0.980
C9—H9A0.980C27—H27B0.980
C9—H9B0.980C27—H27C0.980
C9—H9C0.980S7—C281.747 (5)
S3—C101.755 (5)S8—C281.722 (4)
S4—C101.722 (5)N4—C281.320 (5)
N2—C101.316 (6)N4—C331.477 (6)
N2—C111.468 (7)N4—C291.479 (6)
N2—C151.478 (8)C29—C301.515 (5)
C11—C121.520 (5)C29—H29A0.990
C11—H11A0.990C29—H29B0.990
C11—H11B0.990C30—C311.523 (6)
C12—C131.510 (6)C30—H30A0.990
C12—H12A0.990C30—H30B0.990
C12—H12B0.990C31—C321.524 (6)
C13—C141.516 (6)C31—H31A0.990
C13—H13A0.990C31—H31B0.990
C13—H13B0.990C32—H32A0.980
C14—H14A0.980C32—H32B0.980
C14—H14B0.980C32—H32C0.980
C14—H14C0.980C33—C341.516 (5)
C15—C161.528 (6)C33—H33A0.990
C15—H15A0.990C33—H33B0.990
C15—H15B0.990C34—C351.500 (7)
C16—C171.507 (8)C34—H34A0.990
C16—H16A0.990C34—H34B0.990
C16—H16B0.990C35—C361.505 (8)
C17—C181.472 (9)C35—H35A0.990
C17—C18'1.477 (10)C35—H35B0.990
C17—H17A0.990C36—H36A0.980
C17—H17B0.990C36—H36B0.980
C17—H17C0.990C36—H36C0.980
S8—Zn1—S1125.51 (5)C18'—C17—H17D106.6
S8—Zn1—S3112.59 (5)C16—C17—H17D106.6
S1—Zn1—S3116.50 (5)H17B—C17—H17D118.1
S8—Zn1—S2110.67 (5)H17C—C17—H17D106.5
S1—Zn1—S276.05 (5)C17—C18—H18A109.5
S3—Zn1—S2107.05 (5)C17—C18—H18B109.5
S4—Zn2—S5123.14 (5)C17—C18—H18C109.5
S4—Zn2—S7112.71 (5)C17—C18'—H18D109.5
S5—Zn2—S7119.42 (5)C17—C18'—H18E109.5
S4—Zn2—S6109.85 (6)H18D—C18'—H18E109.5
S5—Zn2—S675.99 (5)C17—C18'—H18F109.5
S7—Zn2—S6106.59 (6)H18D—C18'—H18F109.5
C1—S1—Zn184.57 (15)H18E—C18'—H18F109.5
C1—S2—Zn182.13 (16)C19—S5—Zn284.85 (16)
C1—N1—C6120.8 (4)C19—S6—Zn281.83 (17)
C1—N1—C2121.6 (4)C19—N3—C20121.7 (5)
C6—N1—C2117.6 (4)C19—N3—C24121.0 (5)
N1—C1—S2121.9 (4)C20—N3—C24117.2 (5)
N1—C1—S1120.9 (4)N3—C19—S6121.6 (4)
S2—C1—S1117.2 (3)N3—C19—S5121.1 (4)
N1—C2—C3113.2 (4)S6—C19—S5117.3 (3)
N1—C2—H2A108.9N3—C20—C21113.0 (5)
C3—C2—H2A108.9N3—C20—H20A109.0
N1—C2—H2B108.9C21—C20—H20A109.0
C3—C2—H2B108.9N3—C20—H20B109.0
H2A—C2—H2B107.8C21—C20—H20B109.0
C4—C3—C2112.8 (4)H20A—C20—H20B107.8
C4—C3—H3A109.0C22—C21—C20112.3 (4)
C2—C3—H3A109.0C22—C21—H21A109.2
C4—C3—H3B109.0C20—C21—H21A109.2
C2—C3—H3B109.0C22—C21—H21B109.2
H3A—C3—H3B107.8C20—C21—H21B109.2
C3—C4—C5112.2 (5)H21A—C21—H21B107.9
C3—C4—H4A109.2C21—C22—C23112.8 (5)
C5—C4—H4A109.2C21—C22—H22A109.0
C3—C4—H4B109.2C23—C22—H22A109.0
C5—C4—H4B109.2C21—C22—H22B109.0
H4A—C4—H4B107.9C23—C22—H22B109.0
C4—C5—H5A109.5H22A—C22—H22B107.8
C4—C5—H5B109.5C22—C23—H23A109.5
H5A—C5—H5B109.5C22—C23—H23B109.5
C4—C5—H5C109.5H23A—C23—H23B109.5
H5A—C5—H5C109.5C22—C23—H23C109.5
H5B—C5—H5C109.5H23A—C23—H23C109.5
N1—C6—C7113.9 (4)H23B—C23—H23C109.5
N1—C6—H6A108.8C25—C24—N3107.7 (6)
C7—C6—H6A108.8C25—C24—H24A110.2
N1—C6—H6B108.8N3—C24—H24A110.2
C7—C6—H6B108.8C25—C24—H24B110.2
H6A—C6—H6B107.7N3—C24—H24B110.2
C6—C7—C8105.4 (6)H24A—C24—H24B108.5
C6—C7—H7A110.7C24—C25—C26111.7 (7)
C8—C7—H7A110.7C24—C25—H25A109.3
C6—C7—H7B110.7C26—C25—H25A109.3
C8—C7—H7B110.7C24—C25—H25B109.3
H7A—C7—H7B108.8C26—C25—H25B109.3
C9—C8—C7109.0 (8)H25A—C25—H25B107.9
C9—C8—H8A109.9C27—C26—C25103.5 (8)
C7—C8—H8A109.9C27—C26—H26A111.1
C9—C8—H8B109.9C25—C26—H26A111.1
C7—C8—H8B109.9C27—C26—H26B111.1
H8A—C8—H8B108.3C25—C26—H26B111.1
C8—C9—H9A109.5H26A—C26—H26B109.0
C8—C9—H9B109.5C26—C27—H27A109.5
H9A—C9—H9B109.5C26—C27—H27B109.5
C8—C9—H9C109.5H27A—C27—H27B109.5
H9A—C9—H9C109.5C26—C27—H27C109.5
H9B—C9—H9C109.5H27A—C27—H27C109.5
C10—S3—Zn1101.00 (14)H27B—C27—H27C109.5
C10—S4—Zn297.28 (16)C28—S7—Zn2100.33 (13)
C10—N2—C11123.7 (5)C28—S8—Zn197.14 (16)
C10—N2—C15120.4 (5)C28—N4—C33121.6 (4)
C11—N2—C15115.8 (4)C28—N4—C29123.4 (4)
N2—C10—S4120.6 (4)C33—N4—C29115.0 (4)
N2—C10—S3121.0 (4)N4—C28—S8119.8 (3)
S4—C10—S3118.4 (3)N4—C28—S7121.6 (3)
N2—C11—C12113.8 (4)S8—C28—S7118.6 (3)
N2—C11—H11A108.8N4—C29—C30113.4 (3)
C12—C11—H11A108.8N4—C29—H29A108.9
N2—C11—H11B108.8C30—C29—H29A108.9
C12—C11—H11B108.8N4—C29—H29B108.9
H11A—C11—H11B107.7C30—C29—H29B108.9
C13—C12—C11111.3 (4)H29A—C29—H29B107.7
C13—C12—H12A109.4C29—C30—C31111.0 (4)
C11—C12—H12A109.4C29—C30—H30A109.4
C13—C12—H12B109.4C31—C30—H30A109.4
C11—C12—H12B109.4C29—C30—H30B109.4
H12A—C12—H12B108.0C31—C30—H30B109.4
C12—C13—C14111.8 (5)H30A—C30—H30B108.0
C12—C13—H13A109.3C30—C31—C32112.2 (4)
C14—C13—H13A109.3C30—C31—H31A109.2
C12—C13—H13B109.3C32—C31—H31A109.2
C14—C13—H13B109.3C30—C31—H31B109.2
H13A—C13—H13B107.9C32—C31—H31B109.2
C13—C14—H14A109.5H31A—C31—H31B107.9
C13—C14—H14B109.5C31—C32—H32A109.5
H14A—C14—H14B109.5C31—C32—H32B109.5
C13—C14—H14C109.5H32A—C32—H32B109.5
H14A—C14—H14C109.5C31—C32—H32C109.5
H14B—C14—H14C109.5H32A—C32—H32C109.5
N2—C15—C16111.7 (5)H32B—C32—H32C109.5
N2—C15—H15A109.3N4—C33—C34113.6 (4)
C16—C15—H15A109.3N4—C33—H33A108.9
N2—C15—H15B109.3C34—C33—H33A108.9
C16—C15—H15B109.3N4—C33—H33B108.9
H15A—C15—H15B108.0C34—C33—H33B108.9
C17—C16—C15108.1 (6)H33A—C33—H33B107.7
C17—C16—H16A110.1C35—C34—C33111.2 (5)
C15—C16—H16A110.1C35—C34—H34A109.4
C17—C16—H16B110.1C33—C34—H34A109.4
C15—C16—H16B110.1C35—C34—H34B109.4
H16A—C16—H16B108.4C33—C34—H34B109.4
C18—C17—C18'105.8 (17)H34A—C34—H34B108.0
C18—C17—C16110.7 (10)C34—C35—C36115.1 (8)
C18'—C17—C16123.0 (12)C34—C35—H35A108.5
C18—C17—H17A109.5C36—C35—H35A108.5
C18'—C17—H17A97.2C34—C35—H35B108.5
C16—C17—H17A109.5C36—C35—H35B108.5
C18—C17—H17B109.5H35A—C35—H35B107.5
C16—C17—H17B109.5C35—C36—H36A109.5
H17A—C17—H17B108.1C35—C36—H36B109.5
C18'—C17—H17C106.6H36A—C36—H36B109.5
C16—C17—H17C106.6C35—C36—H36C109.5
H17A—C17—H17C114.1H36A—C36—H36C109.5
H17B—C17—H17C109.0H36B—C36—H36C109.5
C18—C17—H17D102.2
S8—Zn1—S1—C1107.04 (15)S4—Zn2—S5—C19105.01 (17)
S3—Zn1—S1—C1100.94 (15)S7—Zn2—S5—C19101.14 (17)
S2—Zn1—S1—C11.40 (15)S6—Zn2—S5—C190.23 (17)
S8—Zn1—S2—C1124.51 (15)S4—Zn2—S6—C19120.83 (17)
S1—Zn1—S2—C11.42 (15)S5—Zn2—S6—C190.23 (17)
S3—Zn1—S2—C1112.45 (15)S7—Zn2—S6—C19116.76 (17)
C6—N1—C1—S21.8 (6)C20—N3—C19—S6176.8 (4)
C2—N1—C1—S2177.9 (3)C24—N3—C19—S65.5 (7)
C6—N1—C1—S1176.9 (3)C20—N3—C19—S55.4 (7)
C2—N1—C1—S13.3 (6)C24—N3—C19—S5172.3 (4)
Zn1—S2—C1—N1176.7 (4)Zn2—S6—C19—N3177.6 (4)
Zn1—S2—C1—S12.1 (2)Zn2—S6—C19—S50.3 (3)
Zn1—S1—C1—N1176.6 (4)Zn2—S5—C19—N3177.6 (4)
Zn1—S1—C1—S22.2 (2)Zn2—S5—C19—S60.4 (3)
C1—N1—C2—C388.3 (6)C19—N3—C20—C2185.7 (7)
C6—N1—C2—C391.5 (5)C24—N3—C20—C2196.5 (6)
N1—C2—C3—C4173.2 (4)N3—C20—C21—C22179.7 (5)
C2—C3—C4—C5179.7 (5)C20—C21—C22—C23178.8 (5)
C1—N1—C6—C784.1 (6)C19—N3—C24—C2585.4 (8)
C2—N1—C6—C795.6 (6)C20—N3—C24—C2596.8 (7)
N1—C6—C7—C8179.3 (6)N3—C24—C25—C26164.0 (7)
C6—C7—C8—C9172.1 (9)C24—C25—C26—C2766.4 (11)
S8—Zn1—S3—C1019.22 (17)S4—Zn2—S7—C2819.10 (16)
S1—Zn1—S3—C10174.79 (16)S5—Zn2—S7—C28175.52 (15)
S2—Zn1—S3—C10102.62 (16)S6—Zn2—S7—C28101.49 (16)
S5—Zn2—S4—C1074.81 (15)S1—Zn1—S8—C2873.04 (14)
S7—Zn2—S4—C1080.60 (15)S3—Zn1—S8—C2879.91 (13)
S6—Zn2—S4—C10160.70 (14)S2—Zn1—S8—C28160.33 (13)
C11—N2—C10—S4177.7 (3)C33—N4—C28—S81.5 (5)
C15—N2—C10—S40.4 (5)C29—N4—C28—S8177.2 (3)
C11—N2—C10—S30.1 (6)C33—N4—C28—S7178.9 (3)
C15—N2—C10—S3177.1 (3)C29—N4—C28—S70.2 (5)
Zn2—S4—C10—N2178.5 (3)Zn1—S8—C28—N4179.5 (3)
Zn2—S4—C10—S30.9 (2)Zn1—S8—C28—S72.0 (2)
Zn1—S3—C10—N296.2 (3)Zn2—S7—C28—N495.3 (3)
Zn1—S3—C10—S486.3 (2)Zn2—S7—C28—S887.2 (2)
C10—N2—C11—C12104.8 (5)C28—N4—C29—C30106.6 (5)
C15—N2—C11—C1277.8 (6)C33—N4—C29—C3074.6 (5)
N2—C11—C12—C13180.0 (5)N4—C29—C30—C31178.1 (4)
C11—C12—C13—C14179.9 (5)C29—C30—C31—C32179.3 (5)
C10—N2—C15—C1686.2 (6)C28—N4—C33—C3481.8 (5)
C11—N2—C15—C1696.3 (5)C29—N4—C33—C3499.4 (5)
N2—C15—C16—C17175.8 (6)N4—C33—C34—C35179.3 (6)
C15—C16—C17—C1865.5 (14)C33—C34—C35—C36173.2 (9)
C15—C16—C17—C18'168.2 (19)
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds