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In the title compound, [Zn(C18H17N2O2S)2]·C3H7NO, the Zn atom is four-coordinated by the N atoms of sulfonamide and quinoline groups. Two inter­molecular C—H...O hydrogen bonds connect the mol­ecules into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806012414/bt2028sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806012414/bt2028Isup2.hkl
Contains datablock I

CCDC reference: 608369

Key indicators

  • Single-crystal X-ray study
  • T = 299 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.040
  • wR factor = 0.116
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.69 Ratio
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.84 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.65 mm PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.49 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C35 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N5 PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc.
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.840 Tmax scaled 0.498 Tmin scaled 0.399
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4-PC Software (Nonius, 1996); cell refinement: CAD-4-PC Software; data reduction: REDU4 (Stoe & Cie, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Bis[4-n-propyl-N-(8-quinolyl)benzenesulfonamidato-k2N,N']zinc(II) dimethylformamide solvate top
Crystal data top
[Zn(C18H17N2O2S)2]·C3H7NOF(000) = 1648
Mr = 789.26Dx = 1.377 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54180 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 15.385 (2) Åθ = 4.1–18.5°
b = 16.928 (2) ŵ = 2.33 mm1
c = 16.170 (2) ÅT = 299 K
β = 115.30 (1)°Prism, green
V = 3807.3 (8) Å30.65 × 0.35 × 0.30 mm
Z = 4
Data collection top
Nonius CAD-4
diffractometer
5817 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.024
Graphite monochromatorθmax = 67.0°, θmin = 3.3°
ω/2θ scansh = 1816
Absorption correction: ψ scan
(North et al., 1968)
k = 206
Tmin = 0.474, Tmax = 0.592l = 019
9944 measured reflections3 standard reflections every 120 min
6784 independent reflections intensity decay: 0.5%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.040H-atom parameters constrained
wR(F2) = 0.116 w = 1/[σ2(Fo2) + (0.0638P)2 + 1.3631P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
6784 reflectionsΔρmax = 0.31 e Å3
498 parametersΔρmin = 0.48 e Å3
4 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00120 (9)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.29231 (2)0.46809 (2)0.228831 (19)0.05445 (13)
S10.29473 (5)0.64739 (4)0.18201 (4)0.0690 (2)
S20.41590 (5)0.38757 (5)0.14429 (4)0.06339 (18)
O10.2604 (2)0.71667 (13)0.21046 (15)0.0973 (8)
O20.39349 (15)0.62404 (16)0.23451 (13)0.0973 (8)
O30.32637 (16)0.41238 (14)0.07104 (12)0.0823 (6)
O40.50245 (16)0.41918 (14)0.14496 (16)0.0870 (6)
N10.23328 (14)0.57107 (12)0.17942 (13)0.0560 (5)
N20.15225 (13)0.43340 (11)0.17865 (12)0.0488 (4)
N30.40298 (14)0.40763 (14)0.23483 (13)0.0599 (5)
N40.35530 (13)0.44595 (12)0.36783 (12)0.0506 (4)
C10.13170 (16)0.57049 (14)0.14020 (14)0.0495 (5)
C20.0696 (2)0.63283 (16)0.10374 (18)0.0656 (7)
H20.09380.68300.10300.079*
C30.0310 (2)0.62101 (18)0.06741 (19)0.0711 (7)
H30.07150.66390.04210.085*
C40.07032 (19)0.55042 (17)0.06795 (18)0.0639 (7)
H40.13680.54480.04350.077*
C50.01004 (16)0.48502 (15)0.10579 (15)0.0517 (5)
C60.04390 (18)0.40954 (17)0.11196 (18)0.0649 (7)
H60.10970.40070.08990.078*
C70.0184 (2)0.34944 (18)0.1498 (2)0.0735 (8)
H70.00410.29920.15370.088*
C80.11692 (18)0.36353 (16)0.18299 (18)0.0639 (6)
H80.15930.32190.20920.077*
C90.09121 (15)0.49515 (13)0.14129 (13)0.0446 (4)
C100.28055 (17)0.66509 (15)0.06919 (16)0.0574 (6)
C110.2349 (2)0.73283 (16)0.0225 (2)0.0716 (7)
H110.21050.76960.04980.086*
C120.2263 (2)0.74467 (18)0.0650 (2)0.0777 (8)
H120.19550.79000.09650.093*
C130.2618 (2)0.69166 (19)0.10726 (18)0.0702 (8)
C140.3078 (2)0.6249 (2)0.0595 (2)0.0717 (7)
H140.33310.58860.08650.086*
C150.31663 (18)0.61137 (18)0.02806 (18)0.0651 (7)
H150.34700.56590.05920.078*
C16A0.2585 (6)0.6983 (7)0.2034 (4)0.078 (2)0.705 (17)
H16A0.26860.75290.21510.094*0.705 (17)
H16B0.31030.66710.20580.094*0.705 (17)
C17A0.1654 (7)0.6706 (8)0.2760 (4)0.120 (4)0.705 (17)
H17A0.11370.70310.27560.144*0.705 (17)
H17B0.15390.61660.26330.144*0.705 (17)
C18A0.1652 (11)0.6747 (9)0.3716 (6)0.137 (6)0.705 (17)
H18A0.10390.65750.41710.205*0.705 (17)
H18B0.21480.64100.37290.205*0.705 (17)
H18C0.17680.72810.38420.205*0.705 (17)
C16B0.2253 (15)0.7172 (10)0.2076 (9)0.065 (4)0.295 (17)
H16C0.16090.73880.22910.078*0.295 (17)
H16D0.26700.75770.21320.078*0.295 (17)
C17B0.2245 (18)0.6458 (8)0.2645 (9)0.087 (5)0.295 (17)
H17C0.18190.60580.25940.105*0.295 (17)
H17D0.28870.62350.24170.105*0.295 (17)
C18B0.190 (3)0.669 (3)0.3661 (14)0.165 (17)0.295 (17)
H18D0.15970.62500.40450.248*0.295 (17)
H18E0.24450.68580.37660.248*0.295 (17)
H18F0.14520.71230.38030.248*0.295 (17)
C190.47013 (16)0.38714 (15)0.32365 (15)0.0548 (5)
C200.55775 (18)0.35077 (18)0.34952 (19)0.0691 (7)
H200.58010.33870.30590.083*
C210.61404 (19)0.33162 (19)0.4425 (2)0.0748 (8)
H210.67360.30780.45880.090*
C220.58473 (19)0.34656 (17)0.50807 (18)0.0693 (7)
H220.62270.33160.56820.083*
C230.49597 (17)0.38508 (15)0.48556 (15)0.0560 (6)
C240.4600 (2)0.40537 (16)0.54954 (16)0.0642 (7)
H240.49450.39170.61070.077*
C250.3754 (2)0.44471 (18)0.52260 (17)0.0665 (7)
H250.35150.45810.56470.080*
C260.32485 (18)0.46470 (16)0.43030 (16)0.0596 (6)
H260.26740.49240.41210.071*
C270.43970 (15)0.40610 (14)0.39312 (14)0.0491 (5)
C280.42453 (17)0.28409 (17)0.14068 (15)0.0598 (6)
C290.4948 (2)0.2497 (2)0.1199 (2)0.0731 (8)
H290.53570.28120.10500.088*
C300.5035 (2)0.1688 (2)0.1216 (2)0.0851 (9)
H300.55090.14590.10810.102*
C310.4424 (2)0.1201 (2)0.1431 (2)0.0824 (9)
C320.3711 (2)0.1563 (2)0.1600 (2)0.0833 (9)
H320.32780.12510.17180.100*
C330.3625 (2)0.2364 (2)0.1599 (2)0.0736 (8)
H330.31460.25910.17290.088*
C340.4525 (3)0.0309 (3)0.1465 (3)0.1085 (13)
H34A0.52020.01720.17260.130*
H34B0.42550.00960.18610.130*
C350.4030 (3)0.0060 (2)0.0539 (2)0.0927 (10)
H35A0.43550.00940.01650.111*
H35B0.33720.01280.02430.111*
C360.4035 (4)0.0962 (3)0.0618 (4)0.1264 (16)
H36A0.46850.11510.08520.190*
H36B0.36660.11870.00250.190*
H36C0.37590.11120.10260.190*
O50.7604 (3)0.0548 (3)0.1687 (2)0.1689 (16)
N50.8337 (2)0.08183 (18)0.31744 (17)0.0844 (7)
C370.8345 (4)0.0642 (3)0.2403 (3)0.1224 (15)
H37A0.89360.05820.23810.147*
C380.9208 (3)0.0947 (3)0.3995 (3)0.1243 (16)
H38A0.93280.04980.43920.187*
H38B0.91380.14110.43020.187*
H38C0.97380.10160.38370.187*
C390.7458 (3)0.0868 (3)0.3279 (3)0.1187 (14)
H39A0.69600.10800.27300.178*
H39B0.75500.12070.37850.178*
H39C0.72760.03510.33910.178*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.04281 (18)0.0773 (2)0.03420 (17)0.00153 (14)0.00784 (12)0.00671 (13)
S10.0782 (4)0.0783 (4)0.0392 (3)0.0360 (3)0.0143 (3)0.0084 (3)
S20.0622 (4)0.0874 (5)0.0434 (3)0.0017 (3)0.0253 (3)0.0057 (3)
O10.152 (2)0.0767 (14)0.0749 (13)0.0520 (14)0.0600 (15)0.0368 (11)
O20.0711 (12)0.140 (2)0.0494 (11)0.0472 (13)0.0041 (9)0.0134 (12)
O30.0853 (13)0.1138 (16)0.0391 (9)0.0187 (12)0.0185 (9)0.0136 (10)
O40.0917 (15)0.0968 (15)0.0936 (15)0.0165 (12)0.0595 (13)0.0032 (12)
N10.0578 (11)0.0622 (12)0.0407 (9)0.0136 (9)0.0140 (8)0.0008 (8)
N20.0440 (9)0.0554 (10)0.0375 (9)0.0001 (8)0.0085 (7)0.0077 (8)
N30.0476 (10)0.0909 (15)0.0353 (9)0.0025 (10)0.0120 (8)0.0027 (9)
N40.0425 (9)0.0681 (12)0.0351 (9)0.0071 (8)0.0107 (7)0.0027 (8)
C10.0559 (12)0.0534 (12)0.0346 (10)0.0040 (10)0.0150 (9)0.0037 (9)
C20.0846 (18)0.0504 (14)0.0609 (15)0.0021 (12)0.0302 (14)0.0011 (11)
C30.0717 (17)0.0729 (18)0.0632 (16)0.0260 (14)0.0236 (14)0.0044 (13)
C40.0531 (13)0.0816 (19)0.0537 (14)0.0143 (13)0.0195 (11)0.0023 (12)
C50.0460 (11)0.0670 (15)0.0381 (11)0.0008 (10)0.0142 (9)0.0009 (10)
C60.0471 (12)0.0821 (18)0.0568 (14)0.0111 (12)0.0139 (11)0.0041 (13)
C70.0661 (16)0.0663 (17)0.0764 (18)0.0183 (13)0.0192 (14)0.0121 (14)
C80.0586 (14)0.0574 (14)0.0627 (15)0.0006 (11)0.0136 (12)0.0169 (12)
C90.0468 (11)0.0519 (12)0.0300 (9)0.0006 (9)0.0114 (8)0.0010 (8)
C100.0567 (13)0.0624 (14)0.0435 (12)0.0213 (11)0.0123 (10)0.0021 (10)
C110.096 (2)0.0510 (14)0.0634 (16)0.0135 (14)0.0300 (15)0.0011 (12)
C120.099 (2)0.0618 (16)0.0592 (16)0.0155 (15)0.0208 (15)0.0106 (13)
C130.0701 (16)0.0832 (19)0.0481 (13)0.0303 (14)0.0164 (12)0.0049 (13)
C140.0650 (15)0.092 (2)0.0614 (16)0.0062 (14)0.0300 (13)0.0025 (15)
C150.0516 (13)0.0797 (17)0.0580 (14)0.0002 (12)0.0177 (11)0.0138 (13)
C16A0.072 (5)0.106 (7)0.053 (3)0.015 (4)0.023 (3)0.011 (3)
C17A0.082 (5)0.219 (9)0.051 (3)0.046 (6)0.019 (3)0.009 (4)
C18A0.142 (9)0.203 (13)0.056 (5)0.066 (10)0.033 (5)0.009 (5)
C16B0.067 (10)0.067 (7)0.065 (7)0.003 (7)0.034 (7)0.011 (5)
C17B0.098 (13)0.102 (9)0.060 (7)0.008 (8)0.033 (8)0.001 (6)
C18B0.14 (2)0.27 (4)0.049 (11)0.08 (2)0.005 (10)0.021 (14)
C190.0433 (11)0.0705 (15)0.0408 (11)0.0070 (10)0.0086 (9)0.0001 (10)
C200.0495 (13)0.0899 (19)0.0573 (15)0.0024 (13)0.0127 (11)0.0025 (13)
C210.0465 (13)0.0843 (19)0.0699 (18)0.0049 (13)0.0024 (12)0.0034 (15)
C220.0582 (14)0.0738 (17)0.0498 (14)0.0056 (13)0.0020 (12)0.0089 (12)
C230.0527 (12)0.0612 (13)0.0365 (11)0.0155 (11)0.0022 (9)0.0021 (10)
C240.0705 (16)0.0734 (16)0.0326 (11)0.0186 (13)0.0067 (11)0.0036 (10)
C250.0730 (17)0.0857 (18)0.0378 (12)0.0153 (14)0.0207 (11)0.0013 (12)
C260.0538 (13)0.0804 (17)0.0415 (12)0.0070 (12)0.0175 (10)0.0011 (11)
C270.0419 (11)0.0585 (13)0.0359 (10)0.0124 (9)0.0061 (8)0.0024 (9)
C280.0518 (12)0.0892 (18)0.0363 (11)0.0073 (12)0.0169 (10)0.0020 (11)
C290.0591 (15)0.099 (2)0.0645 (16)0.0061 (14)0.0293 (13)0.0035 (15)
C300.0686 (18)0.106 (3)0.075 (2)0.0061 (17)0.0257 (16)0.0104 (18)
C310.085 (2)0.090 (2)0.0530 (16)0.0083 (17)0.0103 (14)0.0044 (14)
C320.086 (2)0.096 (2)0.0700 (19)0.0216 (18)0.0353 (16)0.0089 (16)
C330.0713 (17)0.094 (2)0.0643 (16)0.0143 (15)0.0371 (14)0.0092 (15)
C340.110 (3)0.112 (3)0.073 (2)0.001 (2)0.009 (2)0.009 (2)
C350.084 (2)0.125 (3)0.082 (2)0.015 (2)0.0473 (19)0.018 (2)
C360.125 (3)0.109 (3)0.161 (5)0.021 (3)0.077 (3)0.045 (3)
O50.178 (4)0.234 (4)0.0634 (18)0.006 (3)0.021 (2)0.006 (2)
N50.0818 (16)0.110 (2)0.0564 (14)0.0126 (15)0.0252 (12)0.0040 (13)
C370.147 (4)0.151 (4)0.066 (2)0.015 (3)0.042 (3)0.010 (2)
C380.097 (3)0.164 (4)0.086 (3)0.018 (3)0.014 (2)0.025 (3)
C390.102 (3)0.151 (4)0.109 (3)0.012 (3)0.051 (3)0.027 (3)
Geometric parameters (Å, º) top
Zn1—N31.953 (2)C16B—H16C0.9700
Zn1—N11.970 (2)C16B—H16D0.9700
Zn1—N22.0377 (19)C17B—C18B1.548 (16)
Zn1—N42.0663 (18)C17B—H17C0.9700
S1—O11.440 (3)C17B—H17D0.9700
S1—O21.443 (2)C18B—H18D0.9600
S1—N11.591 (2)C18B—H18E0.9600
S1—C101.768 (2)C18B—H18F0.9600
S2—O41.431 (2)C19—C201.375 (4)
S2—O31.443 (2)C19—C271.426 (3)
S2—N31.596 (2)C20—C211.415 (4)
S2—C281.760 (3)C20—H200.9300
N1—C11.413 (3)C21—C221.342 (4)
N2—C81.316 (3)C21—H210.9300
N2—C91.362 (3)C22—C231.413 (4)
N3—C191.408 (3)C22—H220.9300
N4—C261.321 (3)C23—C241.409 (4)
N4—C271.362 (3)C23—C271.416 (3)
C1—C21.376 (4)C24—C251.357 (4)
C1—C91.423 (3)C24—H240.9300
C2—C31.415 (4)C25—C261.398 (3)
C2—H20.9300C25—H250.9300
C3—C41.341 (4)C26—H260.9300
C3—H30.9300C28—C331.384 (4)
C4—C51.405 (4)C28—C291.390 (4)
C4—H40.9300C29—C301.376 (5)
C5—C61.399 (4)C29—H290.9300
C5—C91.422 (3)C30—C311.401 (5)
C6—C71.352 (4)C30—H300.9300
C6—H60.9300C31—C321.382 (5)
C7—C81.395 (4)C31—C341.518 (5)
C7—H70.9300C32—C331.363 (5)
C8—H80.9300C32—H320.9300
C10—C151.376 (4)C33—H330.9300
C10—C111.387 (4)C34—C351.496 (5)
C11—C121.379 (4)C34—H34A0.9700
C11—H110.9300C34—H34B0.9700
C12—C131.374 (5)C35—C361.532 (6)
C12—H120.9300C35—H35A0.9700
C13—C141.382 (4)C35—H35B0.9700
C13—C16B1.535 (13)C36—H36A0.9600
C13—C16A1.538 (6)C36—H36B0.9600
C14—C151.382 (4)C36—H36C0.9600
C14—H140.9300O5—C371.239 (6)
C15—H150.9300N5—C371.288 (5)
C16A—C17A1.487 (9)N5—C391.435 (5)
C16A—H16A0.9700N5—C381.444 (5)
C16A—H16B0.9700C37—H37A0.9300
C17A—C18A1.546 (9)C38—H38A0.9600
C17A—H17A0.9700C38—H38B0.9600
C17A—H17B0.9700C38—H38C0.9600
C18A—H18A0.9600C39—H39A0.9600
C18A—H18B0.9600C39—H39B0.9600
C18A—H18C0.9600C39—H39C0.9600
C16B—C17B1.517 (16)
N3—Zn1—N1136.44 (9)C13—C16B—H16C109.9
N3—Zn1—N2128.30 (9)C17B—C16B—H16D109.9
N1—Zn1—N282.40 (8)C13—C16B—H16D109.9
N3—Zn1—N481.79 (8)H16C—C16B—H16D108.3
N1—Zn1—N4121.48 (8)C16B—C17B—C18B110 (2)
N2—Zn1—N4107.79 (7)C16B—C17B—H17C109.6
O1—S1—O2118.21 (16)C18B—C17B—H17C109.6
O1—S1—N1112.03 (13)C16B—C17B—H17D109.6
O2—S1—N1104.92 (13)C18B—C17B—H17D109.6
O1—S1—C10106.93 (14)H17C—C17B—H17D108.1
O2—S1—C10106.74 (13)C17B—C18B—H18D109.5
N1—S1—C10107.49 (10)C17B—C18B—H18E109.5
O4—S2—O3117.14 (14)H18D—C18B—H18E109.5
O4—S2—N3113.19 (13)C17B—C18B—H18F109.5
O3—S2—N3103.98 (11)H18D—C18B—H18F109.5
O4—S2—C28106.83 (13)H18E—C18B—H18F109.5
O3—S2—C28108.76 (13)C20—C19—N3128.1 (2)
N3—S2—C28106.43 (12)C20—C19—C27118.1 (2)
C1—N1—S1123.25 (17)N3—C19—C27113.8 (2)
C1—N1—Zn1113.92 (15)C19—C20—C21120.1 (3)
S1—N1—Zn1122.83 (12)C19—C20—H20120.0
C8—N2—C9119.4 (2)C21—C20—H20120.0
C8—N2—Zn1128.93 (16)C22—C21—C20122.5 (3)
C9—N2—Zn1111.52 (14)C22—C21—H21118.8
C19—N3—S2123.96 (18)C20—C21—H21118.8
C19—N3—Zn1115.07 (16)C21—C22—C23119.8 (2)
S2—N3—Zn1120.91 (11)C21—C22—H22120.1
C26—N4—C27119.58 (19)C23—C22—H22120.1
C26—N4—Zn1129.30 (17)C24—C23—C22124.3 (2)
C27—N4—Zn1111.12 (14)C24—C23—C27117.3 (2)
C2—C1—N1128.3 (2)C22—C23—C27118.4 (2)
C2—C1—C9117.7 (2)C25—C24—C23120.5 (2)
N1—C1—C9114.0 (2)C25—C24—H24119.7
C1—C2—C3120.4 (3)C23—C24—H24119.7
C1—C2—H2119.8C24—C25—C26118.7 (2)
C3—C2—H2119.8C24—C25—H25120.6
C4—C3—C2122.6 (3)C26—C25—H25120.6
C4—C3—H3118.7N4—C26—C25122.7 (3)
C2—C3—H3118.7N4—C26—H26118.6
C3—C4—C5119.3 (2)C25—C26—H26118.6
C3—C4—H4120.4N4—C27—C23121.1 (2)
C5—C4—H4120.4N4—C27—C19117.83 (19)
C6—C5—C4123.6 (2)C23—C27—C19121.1 (2)
C6—C5—C9117.3 (2)C33—C28—C29119.6 (3)
C4—C5—C9119.1 (2)C33—C28—S2120.3 (2)
C7—C6—C5120.4 (2)C29—C28—S2120.1 (2)
C7—C6—H6119.8C30—C29—C28119.4 (3)
C5—C6—H6119.8C30—C29—H29120.3
C6—C7—C8119.3 (3)C28—C29—H29120.3
C6—C7—H7120.4C29—C30—C31121.4 (3)
C8—C7—H7120.4C29—C30—H30119.3
N2—C8—C7122.6 (2)C31—C30—H30119.3
N2—C8—H8118.7C32—C31—C30117.6 (3)
C7—C8—H8118.7C32—C31—C34120.7 (4)
N2—C9—C5121.0 (2)C30—C31—C34121.6 (4)
N2—C9—C1118.10 (19)C33—C32—C31121.7 (3)
C5—C9—C1120.9 (2)C33—C32—H32119.2
C15—C10—C11119.9 (2)C31—C32—H32119.2
C15—C10—S1119.3 (2)C32—C33—C28120.3 (3)
C11—C10—S1120.8 (2)C32—C33—H33119.8
C12—C11—C10118.9 (3)C28—C33—H33119.8
C12—C11—H11120.6C35—C34—C31112.2 (3)
C10—C11—H11120.6C35—C34—H34A109.2
C13—C12—C11122.1 (3)C31—C34—H34A109.2
C13—C12—H12119.0C35—C34—H34B109.2
C11—C12—H12119.0C31—C34—H34B109.2
C12—C13—C14118.3 (3)H34A—C34—H34B107.9
C12—C13—C16B107.3 (6)C34—C35—C36110.5 (4)
C14—C13—C16B133.7 (6)C34—C35—H35A109.6
C12—C13—C16A127.3 (5)C36—C35—H35A109.6
C14—C13—C16A114.4 (5)C34—C35—H35B109.6
C13—C14—C15120.7 (3)C36—C35—H35B109.6
C13—C14—H14119.6H35A—C35—H35B108.1
C15—C14—H14119.6C35—C36—H36A109.5
C10—C15—C14120.2 (3)C35—C36—H36B109.5
C10—C15—H15119.9H36A—C36—H36B109.5
C14—C15—H15119.9C35—C36—H36C109.5
C17A—C16A—C13112.3 (6)H36A—C36—H36C109.5
C17A—C16A—H16A109.1H36B—C36—H36C109.5
C13—C16A—H16A109.1C37—N5—C39121.8 (4)
C17A—C16A—H16B109.1C37—N5—C38122.5 (4)
C13—C16A—H16B109.1C39—N5—C38115.7 (3)
H16A—C16A—H16B107.9O5—C37—N5123.3 (5)
C16A—C17A—C18A111.4 (7)O5—C37—H37A118.3
C16A—C17A—H17A109.4N5—C37—H37A118.3
C18A—C17A—H17A109.4N5—C38—H38A109.5
C16A—C17A—H17B109.4N5—C38—H38B109.5
C18A—C17A—H17B109.4H38A—C38—H38B109.5
H17A—C17A—H17B108.0N5—C38—H38C109.5
C17A—C18A—H18A109.5H38A—C38—H38C109.5
C17A—C18A—H18B109.5H38B—C38—H38C109.5
H18A—C18A—H18B109.5N5—C39—H39A109.5
C17A—C18A—H18C109.5N5—C39—H39B109.5
H18A—C18A—H18C109.5H39A—C39—H39B109.5
H18B—C18A—H18C109.5N5—C39—H39C109.5
C17B—C16B—C13108.8 (11)H39A—C39—H39C109.5
C17B—C16B—H16C109.9H39B—C39—H39C109.5
O1—S1—N1—C145.6 (2)C15—C10—C11—C120.3 (4)
O2—S1—N1—C1175.04 (19)S1—C10—C11—C12179.3 (2)
C10—S1—N1—C171.6 (2)C10—C11—C12—C130.2 (5)
O1—S1—N1—Zn1135.56 (15)C11—C12—C13—C140.3 (4)
O2—S1—N1—Zn16.10 (17)C11—C12—C13—C16B171.1 (9)
C10—S1—N1—Zn1107.26 (15)C11—C12—C13—C16A179.0 (4)
N3—Zn1—N1—C1142.27 (15)C12—C13—C14—C150.9 (4)
N2—Zn1—N1—C12.16 (15)C16B—C13—C14—C15167.8 (12)
N4—Zn1—N1—C1104.08 (15)C16A—C13—C14—C15179.7 (4)
N3—Zn1—N1—S136.69 (19)C11—C10—C15—C140.3 (4)
N2—Zn1—N1—S1176.80 (14)S1—C10—C15—C14178.8 (2)
N4—Zn1—N1—S176.96 (15)C13—C14—C15—C100.8 (4)
N3—Zn1—N2—C836.3 (3)C12—C13—C16A—C17A83.3 (13)
N1—Zn1—N2—C8178.0 (2)C14—C13—C16A—C17A98.0 (12)
N4—Zn1—N2—C857.3 (2)C16B—C13—C16A—C17A57 (2)
N3—Zn1—N2—C9147.86 (14)C13—C16A—C17A—C18A177.8 (9)
N1—Zn1—N2—C92.13 (14)C12—C13—C16B—C17B155.8 (16)
N4—Zn1—N2—C9118.57 (15)C14—C13—C16B—C17B14 (3)
O4—S2—N3—C1957.4 (3)C16A—C13—C16B—C17B46 (2)
O3—S2—N3—C19174.4 (2)C13—C16B—C17B—C18B178.7 (19)
C28—S2—N3—C1959.6 (2)S2—N3—C19—C203.0 (4)
O4—S2—N3—Zn1119.70 (16)Zn1—N3—C19—C20174.3 (2)
O3—S2—N3—Zn18.48 (19)S2—N3—C19—C27175.62 (18)
C28—S2—N3—Zn1123.25 (15)Zn1—N3—C19—C277.1 (3)
N1—Zn1—N3—C19122.42 (17)N3—C19—C20—C21177.2 (3)
N2—Zn1—N3—C19111.69 (18)C27—C19—C20—C211.4 (4)
N4—Zn1—N3—C195.46 (18)C19—C20—C21—C221.0 (5)
N1—Zn1—N3—S255.0 (2)C20—C21—C22—C232.1 (5)
N2—Zn1—N3—S270.94 (18)C21—C22—C23—C24178.2 (3)
N4—Zn1—N3—S2177.16 (16)C21—C22—C23—C270.7 (4)
N3—Zn1—N4—C26177.0 (2)C22—C23—C24—C25177.8 (3)
N1—Zn1—N4—C2642.6 (2)C27—C23—C24—C251.1 (4)
N2—Zn1—N4—C2649.4 (2)C23—C24—C25—C260.0 (4)
N3—Zn1—N4—C272.83 (15)C27—N4—C26—C250.6 (4)
N1—Zn1—N4—C27137.55 (15)Zn1—N4—C26—C25179.26 (19)
N2—Zn1—N4—C27130.52 (15)C24—C25—C26—N41.0 (4)
S1—N1—C1—C24.1 (3)C26—N4—C27—C230.6 (3)
Zn1—N1—C1—C2176.9 (2)Zn1—N4—C27—C23179.47 (17)
S1—N1—C1—C9177.13 (15)C26—N4—C27—C19179.9 (2)
Zn1—N1—C1—C91.8 (2)Zn1—N4—C27—C190.2 (2)
N1—C1—C2—C3179.8 (2)C24—C23—C27—N41.5 (3)
C9—C1—C2—C31.1 (4)C22—C23—C27—N4177.5 (2)
C1—C2—C3—C41.2 (4)C24—C23—C27—C19179.3 (2)
C2—C3—C4—C50.1 (4)C22—C23—C27—C191.7 (3)
C3—C4—C5—C6178.1 (3)C20—C19—C27—N4176.5 (2)
C3—C4—C5—C91.0 (4)N3—C19—C27—N44.7 (3)
C4—C5—C6—C7179.6 (3)C20—C19—C27—C232.7 (4)
C9—C5—C6—C70.5 (4)N3—C19—C27—C23176.1 (2)
C5—C6—C7—C80.2 (4)O4—S2—C28—C33165.4 (2)
C9—N2—C8—C70.7 (4)O3—S2—C28—C3367.2 (2)
Zn1—N2—C8—C7176.2 (2)N3—S2—C28—C3344.2 (2)
C6—C7—C8—N20.3 (5)O4—S2—C28—C2913.5 (2)
C8—N2—C9—C50.9 (3)O3—S2—C28—C29113.8 (2)
Zn1—N2—C9—C5177.17 (15)N3—S2—C28—C29134.7 (2)
C8—N2—C9—C1178.0 (2)C33—C28—C29—C302.0 (4)
Zn1—N2—C9—C11.8 (2)S2—C28—C29—C30177.0 (2)
C6—C5—C9—N20.8 (3)C28—C29—C30—C310.5 (5)
C4—C5—C9—N2179.9 (2)C29—C30—C31—C321.8 (5)
C6—C5—C9—C1178.1 (2)C29—C30—C31—C34179.0 (3)
C4—C5—C9—C11.0 (3)C30—C31—C32—C332.8 (5)
C2—C1—C9—N2178.9 (2)C34—C31—C32—C33178.0 (3)
N1—C1—C9—N20.0 (3)C31—C32—C33—C281.4 (5)
C2—C1—C9—C50.0 (3)C29—C28—C33—C321.1 (4)
N1—C1—C9—C5178.92 (18)S2—C28—C33—C32177.9 (2)
O1—S1—C10—C15173.6 (2)C32—C31—C34—C3595.9 (4)
O2—S1—C10—C1546.2 (2)C30—C31—C34—C3583.1 (4)
N1—S1—C10—C1566.0 (2)C31—C34—C35—C36172.5 (4)
O1—S1—C10—C115.5 (2)C39—N5—C37—O54.4 (8)
O2—S1—C10—C11132.9 (2)C38—N5—C37—O5178.2 (5)
N1—S1—C10—C11115.0 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8···O1i0.932.243.151 (3)167
C24—H24···O2ii0.932.373.286 (3)168
Symmetry codes: (i) x+1/2, y1/2, z+1/2; (ii) x+1, y+1, z+1.
 

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