Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title compound, [Ni(C21H15N2S2)2], has a novel cis configuration with two fluorene moieties on the same side. The Ni atom is in a square-planar configuration. The molecular packing is stabilized by intramolecular stacking between the fluorene moieties and extensive C-H...[pi] interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011628/sk1413sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011628/sk1413Isup2.hkl
Contains datablock I

CCDC reference: 153878

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990).

Intra- and Intermolecular C—H···π interactions in Bis(fluorenedithiocarbazato)Nickel(II) top
Crystal data top
C42H30N4NiS4F(000) = 1608
Mr = 777.65Dx = 1.421 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 8.9463 (1) ÅCell parameters from 7645 reflections
b = 21.7605 (1) Åθ = 1.4–28.4°
c = 19.0038 (2) ŵ = 0.80 mm1
β = 100.690 (1)°T = 293 K
V = 3635.38 (6) Å3Needle, black
Z = 40.48 × 0.14 × 0.12 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
6398 independent reflections
Radiation source: fine-focus sealed tube3886 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.088
Detector resolution: 8.33 pixels mm-1θmax = 25.0°, θmin = 1.4°
ω scansh = 1010
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
k = 2516
Tmin = 0.700, Tmax = 0.910l = 2222
20413 measured 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)] = 0.064Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.111H-atom parameters constrained
S = 0.96 w = 1/[σ2(Fo2) + (0.0796P)2]
where P = (Fo2 + 2Fc2)/3
6398 reflections(Δ/σ)max = 0.001
460 parametersΔρmax = 0.83 e Å3
0 restraintsΔρmin = 1.24 e Å3
Special details top

Experimental. The data collection covered over a hemisphere of reciprocal space by a combination of three sets of exposures; each set had a different φ angle (0, 88 and 180°) for the crystal and each exposure of 10 s covered 0.3° in ω. The crystal-to-detector distance was 4 cm and the detector swing angle was -35°. Coverage of the unique set is over 99% complete. Crystal decay was monitored by repeating fifty initial frames at the end of data collection and analysing the duplicate reflections, and was found to be negligible.

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
Ni10.61154 (7)0.25498 (2)0.26099 (3)0.0377 (2)
S10.76954 (15)0.33064 (5)0.27980 (7)0.0515 (3)
S21.07291 (17)0.32700 (6)0.36874 (8)0.0652 (4)
S30.42692 (15)0.31907 (5)0.23103 (7)0.0503 (4)
S40.12382 (16)0.28982 (6)0.14885 (8)0.0615 (4)
N10.7907 (4)0.20327 (15)0.27254 (18)0.0375 (9)
N20.9229 (4)0.22562 (16)0.3174 (2)0.0430 (9)
N30.4546 (4)0.19324 (15)0.25885 (18)0.0378 (9)
N40.3158 (4)0.20386 (16)0.2115 (2)0.0443 (9)
C10.8017 (5)0.14592 (19)0.2528 (2)0.0374 (10)
C20.9092 (5)0.09752 (18)0.2868 (2)0.0389 (11)
C31.0306 (6)0.0983 (2)0.3445 (3)0.0502 (13)
H3A1.06680.13540.36550.060*
C41.0967 (6)0.0431 (2)0.3703 (3)0.0627 (15)
H4A1.17760.04320.40890.075*
C51.0435 (7)0.0121 (2)0.3391 (3)0.0699 (16)
H5A1.08890.04870.35730.084*
C60.9252 (6)0.0138 (2)0.2820 (3)0.0603 (14)
H6A0.89120.05110.26110.072*
C70.8568 (5)0.04084 (19)0.2558 (2)0.0445 (12)
C80.7294 (5)0.0522 (2)0.1965 (2)0.0453 (12)
C90.6460 (6)0.0129 (2)0.1462 (3)0.0622 (15)
H9A0.66480.02920.14800.075*
C100.5347 (7)0.0376 (3)0.0935 (3)0.0713 (17)
H10A0.47620.01150.06050.086*
C110.5085 (6)0.1002 (3)0.0887 (3)0.0661 (15)
H11A0.43520.11560.05180.079*
C120.5903 (6)0.1405 (2)0.1383 (2)0.0527 (13)
H12A0.57430.18270.13460.063*
C130.6968 (5)0.1154 (2)0.1937 (2)0.0412 (11)
C140.9202 (5)0.28486 (19)0.3210 (2)0.0433 (11)
C151.2187 (6)0.2699 (2)0.3921 (3)0.0601 (14)
H15A1.21620.24350.35070.072*
H15B1.31600.29090.40020.072*
C161.2146 (6)0.2288 (2)0.4563 (2)0.0469 (12)
C171.3210 (6)0.1829 (3)0.4707 (3)0.0677 (15)
H17A1.39240.17830.44120.081*
C181.3249 (8)0.1428 (3)0.5283 (4)0.0806 (18)
H18A1.39680.11150.53660.097*
C191.2216 (9)0.1503 (3)0.5720 (3)0.083 (2)
H19A1.22260.12400.61070.100*
C201.1182 (7)0.1958 (3)0.5595 (3)0.0754 (18)
H20A1.04970.20090.59030.090*
C211.1110 (6)0.2360 (2)0.5007 (3)0.0613 (14)
H21A1.03750.26660.49220.074*
C220.4644 (5)0.13843 (19)0.2876 (2)0.0405 (11)
C230.5801 (5)0.1219 (2)0.3520 (2)0.0457 (12)
C240.6712 (6)0.1586 (3)0.4014 (3)0.0586 (14)
H24A0.67100.20110.39620.070*
C250.7629 (7)0.1304 (3)0.4590 (3)0.089 (2)
H25A0.82550.15460.49260.106*
C260.7643 (10)0.0689 (4)0.4677 (4)0.116 (3)
H26A0.83050.05150.50600.140*
C270.6683 (9)0.0310 (3)0.4203 (4)0.098 (2)
H27A0.66740.01120.42760.118*
C280.5728 (7)0.0579 (2)0.3613 (3)0.0630 (15)
C290.4559 (6)0.0327 (2)0.3045 (3)0.0589 (15)
C300.4138 (9)0.0277 (2)0.2863 (4)0.091 (2)
H30A0.46300.06030.31260.110*
C310.2976 (9)0.0384 (3)0.2288 (4)0.092 (2)
H31A0.26830.07870.21670.111*
C320.2239 (8)0.0097 (3)0.1886 (4)0.085 (2)
H32A0.14540.00120.15040.102*
C330.2660 (6)0.0704 (2)0.2049 (3)0.0626 (15)
H33A0.21740.10260.17770.075*
C340.3816 (5)0.08162 (19)0.2625 (3)0.0464 (12)
C350.2941 (5)0.2623 (2)0.1982 (2)0.0447 (12)
C360.0096 (6)0.2219 (2)0.1299 (3)0.0552 (13)
H36A0.02810.19610.17230.066*
H36B0.09640.23420.12220.066*
C370.0327 (6)0.1824 (2)0.0659 (3)0.0509 (12)
C380.1341 (6)0.1969 (3)0.0225 (3)0.0674 (15)
H38A0.19500.23170.03210.081*
C390.1460 (7)0.1594 (3)0.0365 (3)0.0773 (17)
H39A0.21420.16970.06600.093*
C400.0593 (8)0.1085 (3)0.0506 (3)0.090 (2)
H40A0.06790.08390.08960.108*
C410.0410 (9)0.0933 (3)0.0074 (4)0.107 (2)
H41A0.10080.05820.01660.128*
C420.0529 (7)0.1305 (3)0.0500 (3)0.0820 (19)
H42A0.12180.11990.07910.098*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0558 (4)0.0275 (3)0.0339 (3)0.0009 (3)0.0195 (3)0.0011 (2)
S10.0728 (9)0.0306 (6)0.0522 (8)0.0042 (6)0.0140 (7)0.0052 (5)
S20.0821 (10)0.0480 (8)0.0621 (9)0.0234 (7)0.0043 (8)0.0056 (7)
S30.0659 (9)0.0298 (6)0.0585 (8)0.0073 (5)0.0203 (7)0.0006 (5)
S40.0689 (9)0.0537 (8)0.0603 (9)0.0145 (7)0.0076 (7)0.0027 (7)
N10.053 (2)0.032 (2)0.032 (2)0.0064 (17)0.0184 (18)0.0006 (16)
N20.052 (2)0.035 (2)0.045 (2)0.0080 (18)0.0181 (19)0.0020 (17)
N30.050 (2)0.032 (2)0.035 (2)0.0102 (17)0.0190 (18)0.0029 (16)
N40.054 (2)0.036 (2)0.046 (2)0.0021 (18)0.0155 (19)0.0030 (18)
C10.049 (3)0.036 (2)0.034 (2)0.004 (2)0.025 (2)0.000 (2)
C20.049 (3)0.035 (2)0.039 (3)0.002 (2)0.026 (2)0.002 (2)
C30.063 (3)0.037 (3)0.053 (3)0.001 (2)0.018 (3)0.003 (2)
C40.078 (4)0.055 (3)0.056 (3)0.010 (3)0.014 (3)0.004 (3)
C50.097 (5)0.046 (3)0.069 (4)0.018 (3)0.022 (4)0.009 (3)
C60.083 (4)0.035 (3)0.068 (4)0.005 (3)0.028 (3)0.007 (3)
C70.059 (3)0.039 (3)0.042 (3)0.004 (2)0.025 (2)0.006 (2)
C80.060 (3)0.042 (3)0.042 (3)0.005 (2)0.030 (3)0.008 (2)
C90.085 (4)0.055 (3)0.054 (3)0.012 (3)0.031 (3)0.027 (3)
C100.094 (5)0.080 (4)0.042 (3)0.011 (4)0.020 (3)0.027 (3)
C110.076 (4)0.088 (4)0.037 (3)0.002 (3)0.018 (3)0.007 (3)
C120.071 (4)0.057 (3)0.038 (3)0.003 (3)0.029 (3)0.005 (2)
C130.052 (3)0.044 (3)0.034 (3)0.002 (2)0.026 (2)0.003 (2)
C140.061 (3)0.036 (3)0.037 (3)0.010 (2)0.019 (2)0.001 (2)
C150.059 (3)0.075 (4)0.050 (3)0.018 (3)0.018 (3)0.000 (3)
C160.052 (3)0.057 (3)0.034 (3)0.010 (2)0.012 (2)0.007 (2)
C170.071 (4)0.076 (4)0.060 (4)0.000 (3)0.022 (3)0.006 (3)
C180.095 (5)0.066 (4)0.076 (5)0.005 (3)0.004 (4)0.000 (4)
C190.122 (6)0.068 (4)0.053 (4)0.017 (4)0.001 (4)0.011 (3)
C200.103 (5)0.093 (5)0.036 (3)0.022 (4)0.029 (3)0.004 (3)
C210.068 (4)0.070 (4)0.051 (3)0.004 (3)0.027 (3)0.000 (3)
C220.053 (3)0.036 (2)0.041 (3)0.006 (2)0.029 (2)0.001 (2)
C230.061 (3)0.044 (3)0.041 (3)0.007 (2)0.030 (2)0.008 (2)
C240.065 (3)0.073 (4)0.041 (3)0.010 (3)0.019 (3)0.015 (3)
C250.096 (5)0.110 (6)0.061 (4)0.000 (4)0.018 (4)0.030 (4)
C260.134 (7)0.135 (7)0.077 (5)0.023 (6)0.011 (5)0.053 (5)
C270.132 (6)0.065 (4)0.105 (6)0.030 (4)0.040 (5)0.054 (4)
C280.084 (4)0.050 (3)0.066 (4)0.015 (3)0.043 (3)0.023 (3)
C290.084 (4)0.032 (3)0.075 (4)0.000 (3)0.050 (3)0.007 (3)
C300.125 (6)0.037 (3)0.135 (7)0.006 (4)0.085 (5)0.010 (4)
C310.120 (6)0.048 (4)0.131 (7)0.029 (4)0.079 (5)0.025 (4)
C320.111 (5)0.063 (4)0.092 (5)0.034 (4)0.052 (4)0.027 (4)
C330.083 (4)0.051 (3)0.063 (4)0.014 (3)0.039 (3)0.013 (3)
C340.063 (3)0.030 (2)0.056 (3)0.004 (2)0.039 (3)0.003 (2)
C350.060 (3)0.044 (3)0.036 (3)0.010 (2)0.022 (2)0.001 (2)
C360.058 (3)0.063 (3)0.047 (3)0.012 (3)0.018 (3)0.001 (3)
C370.056 (3)0.061 (3)0.040 (3)0.006 (3)0.020 (2)0.006 (2)
C380.079 (4)0.078 (4)0.051 (3)0.011 (3)0.027 (3)0.000 (3)
C390.083 (4)0.111 (5)0.047 (3)0.008 (4)0.034 (3)0.000 (4)
C400.104 (5)0.098 (5)0.069 (5)0.005 (4)0.022 (4)0.032 (4)
C410.137 (7)0.101 (6)0.094 (6)0.033 (5)0.055 (5)0.034 (4)
C420.101 (5)0.080 (4)0.078 (4)0.026 (4)0.050 (4)0.018 (4)
Geometric parameters (Å, º) top
Ni1—N11.937 (3)C12—C131.394 (6)
Ni1—N31.938 (4)C15—C161.519 (7)
Ni1—S32.156 (1)C16—C211.372 (7)
Ni1—S12.156 (1)C16—C171.373 (7)
S1—C141.741 (5)C17—C181.394 (8)
S2—C141.752 (4)C18—C191.363 (9)
S2—C151.796 (5)C19—C201.346 (8)
S3—C351.746 (5)C20—C211.410 (7)
S4—C351.740 (5)C22—C341.474 (6)
S4—C361.796 (5)C22—C231.493 (6)
N1—C11.312 (5)C23—C241.379 (6)
N1—N21.410 (5)C23—C281.406 (6)
N2—C141.291 (5)C24—C251.382 (7)
N3—C221.308 (5)C25—C261.349 (9)
N3—N41.410 (5)C26—C271.393 (9)
N4—C351.305 (5)C27—C281.405 (8)
C1—C131.480 (6)C28—C291.464 (7)
C1—C21.490 (6)C29—C301.392 (7)
C2—C31.393 (6)C29—C341.420 (6)
C2—C71.410 (6)C30—C311.382 (10)
C3—C41.388 (6)C31—C321.388 (9)
C4—C51.386 (7)C32—C331.394 (7)
C5—C61.368 (7)C33—C341.381 (7)
C6—C71.387 (6)C36—C371.534 (6)
C7—C81.467 (6)C37—C421.366 (7)
C8—C91.393 (6)C37—C381.371 (7)
C8—C131.405 (6)C38—C391.408 (7)
C9—C101.384 (7)C39—C401.350 (8)
C10—C111.382 (7)C40—C411.365 (9)
C11—C121.392 (6)C41—C421.378 (8)
N1—Ni1—N3100.4 (1)C16—C15—S2118.7 (4)
N1—Ni1—S3169.4 (1)C21—C16—C17118.8 (5)
N3—Ni1—S385.8 (1)C21—C16—C15123.2 (5)
N1—Ni1—S185.5 (1)C17—C16—C15118.0 (5)
N3—Ni1—S1169.4 (1)C16—C17—C18121.8 (6)
S3—Ni1—S189.79 (5)C19—C18—C17118.9 (6)
C14—S1—Ni193.8 (1)C20—C19—C18120.1 (6)
C14—S2—C15103.1 (2)C19—C20—C21121.7 (6)
C35—S3—Ni194.3 (2)C16—C21—C20118.7 (5)
C35—S4—C36103.5 (2)N3—C22—C34129.7 (4)
C1—N1—N2113.7 (3)N3—C22—C23123.0 (4)
C1—N1—Ni1128.6 (3)C34—C22—C23107.0 (4)
N2—N1—Ni1116.8 (3)C24—C23—C28121.6 (5)
C14—N2—N1110.8 (4)C24—C23—C22130.6 (4)
C22—N3—N4113.5 (4)C28—C23—C22107.5 (4)
C22—N3—Ni1129.1 (3)C23—C24—C25118.1 (5)
N4—N3—Ni1116.6 (2)C26—C25—C24121.9 (7)
C35—N4—N3111.4 (4)C25—C26—C27121.2 (7)
N1—C1—C13124.9 (4)C26—C27—C28118.7 (6)
N1—C1—C2128.7 (4)C27—C28—C23118.5 (6)
C13—C1—C2106.2 (4)C27—C28—C29132.6 (5)
C3—C2—C7119.4 (4)C23—C28—C29108.8 (5)
C3—C2—C1132.7 (4)C30—C29—C34119.4 (6)
C7—C2—C1107.4 (4)C30—C29—C28131.4 (6)
C4—C3—C2119.1 (4)C34—C29—C28109.2 (4)
C5—C4—C3120.7 (5)C31—C30—C29119.0 (6)
C6—C5—C4121.1 (5)C30—C31—C32121.2 (6)
C5—C6—C7119.2 (5)C31—C32—C33120.8 (6)
C6—C7—C2120.6 (4)C34—C33—C32118.4 (6)
C6—C7—C8130.5 (4)C33—C34—C29121.1 (4)
C2—C7—C8108.9 (4)C33—C34—C22131.4 (4)
C9—C8—C13119.6 (5)C29—C34—C22107.0 (4)
C9—C8—C7131.6 (4)N4—C35—S4121.6 (4)
C13—C8—C7108.7 (4)N4—C35—S3123.6 (4)
C10—C9—C8118.7 (5)S4—C35—S3114.8 (2)
C11—C10—C9121.4 (5)C37—C36—S4117.7 (4)
C10—C11—C12121.0 (5)C42—C37—C38117.6 (5)
C11—C12—C13117.6 (5)C42—C37—C36119.1 (5)
C12—C13—C8121.4 (4)C38—C37—C36123.3 (5)
C12—C13—C1130.2 (4)C37—C38—C39120.1 (5)
C8—C13—C1108.2 (4)C40—C39—C38120.6 (6)
N2—C14—S1124.6 (3)C39—C40—C41119.8 (6)
N2—C14—S2122.0 (4)C40—C41—C42119.3 (7)
S1—C14—S2113.4 (2)C37—C42—C41122.6 (6)
N1—Ni1—S1—C1420.24 (18)C14—S2—C15—C1681.0 (4)
N3—Ni1—S1—C14104.0 (6)S2—C15—C16—C214.7 (7)
S3—Ni1—S1—C14169.30 (15)S2—C15—C16—C17175.9 (4)
N1—Ni1—S3—C35106.0 (6)C21—C16—C17—C181.0 (8)
N3—Ni1—S3—C3520.07 (18)C15—C16—C17—C18179.6 (5)
S1—Ni1—S3—C35169.61 (15)C16—C17—C18—C191.1 (9)
N3—Ni1—N1—C126.8 (4)C17—C18—C19—C200.1 (9)
S3—Ni1—N1—C198.2 (6)C18—C19—C20—C211.3 (9)
S1—Ni1—N1—C1162.1 (4)C17—C16—C21—C200.2 (7)
N3—Ni1—N1—N2142.2 (3)C15—C16—C21—C20179.2 (4)
S3—Ni1—N1—N292.8 (6)C19—C20—C21—C161.3 (8)
S1—Ni1—N1—N228.9 (3)N4—N3—C22—C3422.1 (6)
C1—N1—N2—C14164.5 (4)Ni1—N3—C22—C34147.5 (4)
Ni1—N1—N2—C1424.9 (4)N4—N3—C22—C23164.1 (4)
N1—Ni1—N3—C2226.8 (4)Ni1—N3—C22—C2326.3 (6)
S3—Ni1—N3—C22161.9 (4)N3—C22—C23—C2415.5 (7)
S1—Ni1—N3—C2296.3 (6)C34—C22—C23—C24169.5 (5)
N1—Ni1—N3—N4142.6 (3)N3—C22—C23—C28171.2 (4)
S3—Ni1—N3—N428.7 (3)C34—C22—C23—C283.8 (5)
S1—Ni1—N3—N494.3 (6)C28—C23—C24—C253.7 (8)
C22—N3—N4—C35164.0 (4)C22—C23—C24—C25176.2 (5)
Ni1—N3—N4—C3525.0 (4)C23—C24—C25—C260.4 (9)
N2—N1—C1—C13165.2 (4)C24—C25—C26—C272.6 (12)
Ni1—N1—C1—C1325.5 (6)C25—C26—C27—C282.2 (12)
N2—N1—C1—C220.1 (6)C26—C27—C28—C231.0 (10)
Ni1—N1—C1—C2149.1 (3)C26—C27—C28—C29176.7 (6)
N1—C1—C2—C33.9 (8)C24—C23—C28—C274.0 (8)
C13—C1—C2—C3179.3 (5)C22—C23—C28—C27178.0 (5)
N1—C1—C2—C7167.8 (4)C24—C23—C28—C29174.3 (4)
C13—C1—C2—C77.6 (5)C22—C23—C28—C290.2 (5)
C7—C2—C3—C40.3 (7)C27—C28—C29—C308.2 (10)
C1—C2—C3—C4170.7 (5)C23—C28—C29—C30173.9 (5)
C2—C3—C4—C50.2 (8)C27—C28—C29—C34173.5 (6)
C3—C4—C5—C60.3 (9)C23—C28—C29—C344.4 (6)
C4—C5—C6—C70.8 (8)C34—C29—C30—C311.6 (8)
C5—C6—C7—C20.8 (8)C28—C29—C30—C31179.7 (6)
C5—C6—C7—C8179.5 (5)C29—C30—C31—C320.6 (10)
C3—C2—C7—C60.2 (7)C30—C31—C32—C330.6 (10)
C1—C2—C7—C6173.3 (4)C31—C32—C33—C340.8 (8)
C3—C2—C7—C8180.0 (4)C32—C33—C34—C290.2 (7)
C1—C2—C7—C86.9 (5)C32—C33—C34—C22171.1 (5)
C6—C7—C8—C94.9 (9)C30—C29—C34—C331.4 (7)
C2—C7—C8—C9174.8 (5)C28—C29—C34—C33179.9 (4)
C6—C7—C8—C13176.6 (5)C30—C29—C34—C22171.8 (5)
C2—C7—C8—C133.7 (5)C28—C29—C34—C226.7 (5)
C13—C8—C9—C101.4 (7)N3—C22—C34—C334.1 (8)
C7—C8—C9—C10176.9 (5)C23—C22—C34—C33178.7 (5)
C8—C9—C10—C112.0 (8)N3—C22—C34—C29168.1 (4)
C9—C10—C11—C122.1 (9)C23—C22—C34—C296.5 (5)
C10—C11—C12—C131.4 (8)N3—N4—C35—S4173.3 (3)
C11—C12—C13—C84.8 (7)N3—N4—C35—S33.6 (5)
C11—C12—C13—C1178.6 (5)C36—S4—C35—N41.8 (4)
C9—C8—C13—C124.9 (7)C36—S4—C35—S3175.4 (2)
C7—C8—C13—C12173.8 (4)Ni1—S3—C35—N415.1 (4)
C9—C8—C13—C1179.9 (4)Ni1—S3—C35—S4167.8 (2)
C7—C8—C13—C11.2 (5)C35—S4—C36—C3782.8 (4)
N1—C1—C13—C1215.3 (7)S4—C36—C37—C42179.8 (4)
C2—C1—C13—C12169.0 (4)S4—C36—C37—C380.9 (7)
N1—C1—C13—C8170.3 (4)C42—C37—C38—C390.7 (8)
C2—C1—C13—C85.4 (5)C36—C37—C38—C39178.2 (5)
N1—N2—C14—S13.1 (5)C37—C38—C39—C400.7 (9)
N1—N2—C14—S2176.5 (3)C38—C39—C40—C410.1 (10)
Ni1—S1—C14—N215.7 (4)C39—C40—C41—C420.3 (11)
Ni1—S1—C14—S2164.7 (2)C38—C37—C42—C410.3 (9)
C15—S2—C14—N28.6 (4)C36—C37—C42—C41178.7 (6)
C15—S2—C14—S1171.0 (3)C40—C41—C42—C370.3 (11)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H3A···N20.932.432.947 (6)115
C21—H21A···S20.932.763.164 (5)107
C33—H33A···N40.932.422.937 (6)115
C36—H36A···N40.972.552.913 (7)102
C38—H38A···S40.932.733.153 (6)109
C3—H3A···Cg10.933.143.898140
C15—H15B···Cg2i0.972.963.798145
C36—H36B···Cg1ii0.972.903.631133
C42—H42A···Cg3iii0.932.973.887168
C42—H42A···Cg4iii0.933.284.113151
Symmetry codes: (i) x+3/2, y+1/2, z+1/2; (ii) x3/2, y+1/2, z1/2; (iii) x1, y, z.
 

Subscribe to Acta Crystallographica Section C: Structural Chemistry

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