Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008335/ac6095sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008335/ac6095Isup2.hkl |
CCDC reference: 239050
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.010 Å
- R factor = 0.073
- wR factor = 0.172
- Data-to-parameter ratio = 13.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.15 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... N3 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C13 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C28 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C29 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C15 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C27 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C30 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C12 - C14 ... 1.43 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C27 - C28 ... 1.43 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C28 - C29 ... 1.41 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H8A .. H11A .. 1.98 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H23A .. H26A .. 1.95 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 76 ZN1 -N4 -C30 -S2 82.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 80 ZN1 -N3 -C15 -S1 81.00 27.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 19 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 13 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 3 ALERT type 4 Improvement, methodology, query or suggestion
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.
[Zn(NCS)2(C14H13NO)2] | Z = 2 |
Mr = 604.04 | F(000) = 624 |
Triclinic, P1 | Dx = 1.479 Mg m−3 |
a = 8.849 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 9.803 (2) Å | Cell parameters from 1459 reflections |
c = 17.019 (3) Å | θ = 2.5–21.3° |
α = 86.25 (3)° | µ = 1.10 mm−1 |
β = 86.22 (3)° | T = 293 K |
γ = 67.20 (3)° | Block, yellow |
V = 1356.8 (5) Å3 | 0.27 × 0.25 × 0.18 mm |
Bruker SMART CCD area-detector diffractometer | 4577 independent reflections |
Radiation source: fine-focus sealed tube | 2544 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.079 |
φ and ω scans | θmax = 25.0°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→10 |
Tmin = 0.756, Tmax = 0.827 | k = −8→11 |
6752 measured reflections | l = −19→20 |
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)] = 0.073 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.172 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.93 | w = 1/[σ2(Fo2) + (0.0777P)2] where P = (Fo2 + 2Fc2)/3 |
4577 reflections | (Δ/σ)max < 0.001 |
352 parameters | Δρmax = 0.58 e Å−3 |
6 restraints | Δρmin = −0.49 e Å−3 |
Experimental. All chemicals (reagent grade) used were commercially available. Elemental analyses for C, H and N were performed on a Perkin-Elmer 240 C elemental analyzer. |
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. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.32198 (9) | 0.20792 (8) | 0.25104 (4) | 0.0496 (3) | |
S1 | 0.3263 (2) | 0.5785 (2) | 0.40635 (12) | 0.0725 (6) | |
S2 | −0.1300 (2) | 0.2381 (3) | 0.11450 (13) | 0.0816 (7) | |
O1 | 0.3768 (5) | 0.0420 (4) | 0.3274 (2) | 0.0519 (10) | |
O2 | 0.4991 (5) | 0.1328 (5) | 0.1718 (2) | 0.0539 (11) | |
H2A | 0.5837 | 0.0583 | 0.1852 | 0.080* | |
N1 | 0.6044 (6) | −0.2022 (5) | 0.3714 (3) | 0.0505 (13) | |
H1A | 0.5586 | −0.1361 | 0.3320 | 0.080* | |
N2 | 0.7326 (7) | −0.1072 (6) | 0.1264 (3) | 0.0616 (15) | |
N3 | 0.3105 (7) | 0.3862 (6) | 0.2993 (4) | 0.0669 (16) | |
N4 | 0.1127 (7) | 0.2495 (6) | 0.2042 (4) | 0.0647 (16) | |
C1 | 0.3701 (7) | −0.0688 (6) | 0.4531 (3) | 0.0409 (14) | |
C2 | 0.3024 (7) | 0.0454 (6) | 0.3963 (4) | 0.0454 (15) | |
C3 | 0.1519 (8) | 0.1637 (7) | 0.4162 (4) | 0.0568 (17) | |
H3A | 0.1035 | 0.2415 | 0.3773 | 0.080* | |
C4 | 0.0770 (8) | 0.1678 (7) | 0.4874 (4) | 0.0547 (16) | |
H4A | −0.0230 | 0.2504 | 0.4992 | 0.080* | |
C5 | 0.0621 (8) | 0.0653 (7) | 0.6207 (4) | 0.0578 (17) | |
H5A | −0.0377 | 0.1493 | 0.6307 | 0.080* | |
C6 | 0.1233 (9) | −0.0399 (8) | 0.6781 (4) | 0.070 (2) | |
H6A | 0.0695 | −0.0323 | 0.7295 | 0.080* | |
C7 | 0.2667 (9) | −0.1603 (8) | 0.6608 (4) | 0.0642 (19) | |
H7A | 0.3112 | −0.2378 | 0.7004 | 0.080* | |
C8 | 0.3464 (7) | −0.1726 (7) | 0.5894 (4) | 0.0531 (16) | |
H8A | 0.4447 | −0.2580 | 0.5793 | 0.080* | |
C9 | 0.1407 (7) | 0.0574 (6) | 0.5465 (4) | 0.0467 (15) | |
C10 | 0.2876 (7) | −0.0633 (6) | 0.5290 (3) | 0.0429 (14) | |
C11 | 0.5225 (7) | −0.1851 (6) | 0.4370 (4) | 0.0465 (15) | |
H11A | 0.5700 | −0.2571 | 0.4787 | 0.080* | |
C12 | 0.7616 (9) | −0.3171 (8) | 0.3531 (4) | 0.068 (2) | |
H12A | 0.8370 | −0.2827 | 0.3235 | 0.080* | |
C13 | 0.7758 (11) | −0.4652 (8) | 0.3336 (6) | 0.097 (3) | |
H13A | 0.8537 | −0.5145 | 0.2925 | 0.080* | |
H13B | 0.6774 | −0.4850 | 0.3377 | 0.080* | |
C14 | 0.8419 (10) | −0.4414 (9) | 0.4049 (5) | 0.091 (3) | |
H14A | 0.7832 | −0.4476 | 0.4536 | 0.080* | |
H14B | 0.9588 | −0.4771 | 0.4085 | 0.080* | |
C17 | 0.4995 (7) | 0.1854 (6) | 0.1005 (3) | 0.0433 (14) | |
C16 | 0.6046 (7) | 0.1026 (7) | 0.0400 (4) | 0.0444 (14) | |
C18 | 0.3919 (8) | 0.3325 (7) | 0.0825 (4) | 0.0589 (17) | |
H18A | 0.3215 | 0.3906 | 0.1236 | 0.080* | |
C20 | 0.4842 (8) | 0.3704 (8) | −0.1305 (4) | 0.0627 (19) | |
H20A | 0.4120 | 0.4717 | −0.1399 | 0.080* | |
C21 | 0.5799 (9) | 0.2906 (9) | −0.1903 (4) | 0.068 (2) | |
H21A | 0.5761 | 0.3346 | −0.2425 | 0.080* | |
C22 | 0.6831 (9) | 0.1463 (8) | −0.1751 (4) | 0.0628 (18) | |
H22A | 0.7454 | 0.0858 | −0.2174 | 0.080* | |
C23 | 0.6955 (8) | 0.0861 (8) | −0.1015 (4) | 0.0580 (17) | |
H23A | 0.7738 | −0.0129 | −0.0918 | 0.080* | |
C24 | 0.4902 (8) | 0.3087 (7) | −0.0540 (4) | 0.0515 (16) | |
C25 | 0.6005 (7) | 0.1610 (7) | −0.0389 (4) | 0.0483 (15) | |
C26 | 0.7146 (8) | −0.0445 (7) | 0.0580 (4) | 0.0550 (16) | |
H26A | 0.7805 | −0.0998 | 0.0149 | 0.080* | |
C27 | 0.8409 (10) | −0.2589 (9) | 0.1425 (5) | 0.078 (2) | |
H27A | 0.7884 | −0.3208 | 0.1674 | 0.080* | |
C28 | 0.9754 (13) | −0.3418 (11) | 0.0916 (6) | 0.129 (4) | |
H28A | 0.9963 | −0.2887 | 0.0456 | 0.080* | |
H28B | 1.0024 | −0.4452 | 0.0849 | 0.080* | |
C29 | 1.0087 (10) | −0.2972 (12) | 0.1636 (8) | 0.123 (4) | |
H29A | 1.0502 | −0.3733 | 0.2042 | 0.080* | |
H29B | 1.0440 | −0.2163 | 0.1647 | 0.080* | |
C30 | 0.0122 (8) | 0.2472 (7) | 0.1659 (4) | 0.0537 (16) | |
C19 | 0.3883 (8) | 0.3908 (7) | 0.0079 (4) | 0.0626 (19) | |
H19A | 0.3163 | 0.4913 | −0.0040 | 0.080* | |
C15 | 0.3151 (7) | 0.4663 (7) | 0.3438 (4) | 0.0511 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0514 (5) | 0.0450 (5) | 0.0456 (5) | −0.0105 (4) | −0.0062 (3) | −0.0017 (3) |
S1 | 0.0772 (14) | 0.0653 (12) | 0.0757 (14) | −0.0259 (11) | 0.0046 (10) | −0.0248 (10) |
S2 | 0.0641 (13) | 0.0937 (16) | 0.0853 (16) | −0.0262 (12) | −0.0313 (11) | 0.0098 (12) |
O1 | 0.063 (3) | 0.037 (2) | 0.043 (3) | −0.007 (2) | 0.000 (2) | 0.0036 (18) |
O2 | 0.054 (3) | 0.054 (3) | 0.046 (3) | −0.013 (2) | −0.007 (2) | 0.000 (2) |
N1 | 0.048 (3) | 0.042 (3) | 0.054 (3) | −0.008 (3) | −0.005 (3) | −0.002 (2) |
N2 | 0.059 (4) | 0.053 (4) | 0.060 (4) | −0.008 (3) | −0.010 (3) | 0.013 (3) |
N3 | 0.081 (4) | 0.045 (4) | 0.076 (4) | −0.024 (3) | −0.013 (3) | −0.002 (3) |
N4 | 0.058 (4) | 0.063 (4) | 0.071 (4) | −0.020 (3) | −0.010 (3) | −0.002 (3) |
C1 | 0.036 (3) | 0.035 (3) | 0.050 (4) | −0.011 (3) | −0.003 (3) | −0.005 (3) |
C2 | 0.048 (4) | 0.037 (4) | 0.049 (4) | −0.012 (3) | −0.010 (3) | −0.002 (3) |
C3 | 0.057 (4) | 0.045 (4) | 0.058 (4) | −0.006 (3) | −0.013 (4) | 0.000 (3) |
C4 | 0.051 (4) | 0.038 (4) | 0.059 (4) | 0.000 (3) | 0.001 (3) | 0.003 (3) |
C5 | 0.057 (4) | 0.050 (4) | 0.057 (4) | −0.011 (3) | 0.009 (3) | −0.004 (3) |
C6 | 0.076 (5) | 0.073 (5) | 0.058 (5) | −0.028 (5) | 0.010 (4) | −0.005 (4) |
C7 | 0.068 (5) | 0.054 (4) | 0.058 (5) | −0.013 (4) | −0.005 (4) | 0.018 (3) |
C8 | 0.046 (4) | 0.051 (4) | 0.047 (4) | −0.002 (3) | −0.006 (3) | 0.005 (3) |
C9 | 0.042 (4) | 0.042 (4) | 0.056 (4) | −0.015 (3) | 0.001 (3) | −0.010 (3) |
C10 | 0.040 (3) | 0.042 (4) | 0.048 (4) | −0.015 (3) | −0.012 (3) | 0.000 (3) |
C11 | 0.050 (4) | 0.041 (4) | 0.046 (4) | −0.013 (3) | −0.007 (3) | −0.002 (3) |
C12 | 0.062 (5) | 0.050 (4) | 0.075 (5) | −0.005 (4) | 0.014 (4) | −0.001 (4) |
C13 | 0.077 (6) | 0.055 (5) | 0.145 (9) | −0.010 (4) | 0.003 (6) | −0.027 (5) |
C14 | 0.066 (5) | 0.086 (6) | 0.075 (6) | 0.020 (5) | 0.004 (4) | 0.007 (5) |
C17 | 0.043 (4) | 0.046 (4) | 0.043 (4) | −0.020 (3) | −0.009 (3) | 0.000 (3) |
C16 | 0.045 (4) | 0.044 (4) | 0.049 (4) | −0.021 (3) | −0.003 (3) | −0.007 (3) |
C18 | 0.059 (4) | 0.051 (4) | 0.057 (4) | −0.010 (4) | −0.003 (3) | −0.002 (3) |
C20 | 0.069 (5) | 0.073 (5) | 0.046 (4) | −0.029 (4) | −0.010 (4) | 0.011 (4) |
C21 | 0.077 (5) | 0.089 (6) | 0.047 (4) | −0.042 (5) | −0.004 (4) | 0.006 (4) |
C22 | 0.070 (5) | 0.070 (5) | 0.053 (5) | −0.030 (4) | −0.004 (4) | −0.006 (4) |
C23 | 0.052 (4) | 0.067 (5) | 0.052 (4) | −0.020 (4) | −0.002 (3) | −0.006 (4) |
C24 | 0.053 (4) | 0.054 (4) | 0.048 (4) | −0.022 (4) | −0.004 (3) | 0.001 (3) |
C25 | 0.049 (4) | 0.053 (4) | 0.050 (4) | −0.027 (3) | −0.005 (3) | −0.002 (3) |
C26 | 0.051 (4) | 0.051 (4) | 0.055 (4) | −0.009 (3) | −0.001 (3) | −0.008 (3) |
C27 | 0.074 (5) | 0.072 (5) | 0.075 (6) | −0.018 (5) | 0.007 (4) | 0.007 (4) |
C28 | 0.130 (7) | 0.087 (6) | 0.106 (7) | 0.023 (5) | 0.016 (6) | 0.008 (5) |
C29 | 0.066 (6) | 0.097 (8) | 0.189 (12) | −0.010 (5) | −0.045 (7) | 0.014 (7) |
C30 | 0.050 (4) | 0.053 (4) | 0.050 (4) | −0.013 (3) | 0.007 (3) | −0.004 (3) |
C19 | 0.063 (5) | 0.047 (4) | 0.065 (5) | −0.009 (4) | 0.002 (4) | 0.006 (3) |
C15 | 0.046 (4) | 0.046 (4) | 0.055 (4) | −0.011 (3) | −0.001 (3) | 0.000 (3) |
Zn1—O1 | 1.940 (4) | C12—C14 | 1.427 (10) |
Zn1—O2 | 1.943 (4) | C12—C13 | 1.466 (10) |
Zn1—N3 | 1.944 (6) | C12—H12A | 0.9601 |
Zn1—N4 | 1.949 (6) | C13—C14 | 1.451 (11) |
S1—C15 | 1.614 (8) | C13—H13A | 0.9600 |
S2—C30 | 1.613 (8) | C13—H13B | 0.9599 |
O1—C2 | 1.302 (7) | C14—H14A | 0.9600 |
O2—C17 | 1.288 (6) | C14—H14B | 0.9600 |
O2—H2A | 0.8501 | C17—C16 | 1.407 (8) |
N1—C11 | 1.274 (7) | C17—C18 | 1.413 (8) |
N1—C12 | 1.440 (8) | C16—C26 | 1.419 (9) |
N1—H1A | 0.9001 | C16—C25 | 1.422 (8) |
N2—C26 | 1.270 (8) | C18—C19 | 1.355 (8) |
N2—C27 | 1.443 (9) | C18—H18A | 0.9601 |
N3—C15 | 1.139 (8) | C20—C21 | 1.356 (10) |
N4—C30 | 1.144 (7) | C20—C24 | 1.395 (8) |
C1—C2 | 1.401 (8) | C20—H20A | 0.9599 |
C1—C11 | 1.412 (8) | C21—C22 | 1.372 (10) |
C1—C10 | 1.435 (8) | C21—H21A | 0.9600 |
C2—C3 | 1.424 (8) | C22—C23 | 1.343 (9) |
C3—C4 | 1.338 (8) | C22—H22A | 0.9599 |
C3—H3A | 0.9598 | C23—C25 | 1.373 (9) |
C4—C9 | 1.399 (8) | C23—H23A | 0.9600 |
C4—H4A | 0.9600 | C24—C19 | 1.413 (9) |
C5—C6 | 1.349 (9) | C24—C25 | 1.416 (9) |
C5—C9 | 1.392 (8) | C26—H26A | 0.9603 |
C5—H5A | 0.9600 | C27—C28 | 1.426 (12) |
C6—C7 | 1.388 (10) | C27—C29 | 1.448 (11) |
C6—H6A | 0.9601 | C27—H27A | 0.9600 |
C7—C8 | 1.352 (9) | C28—C29 | 1.413 (13) |
C7—H7A | 0.9600 | C28—H28A | 0.9600 |
C8—C10 | 1.404 (8) | C28—H28B | 0.9600 |
C8—H8A | 0.9599 | C29—H29A | 0.9600 |
C9—C10 | 1.407 (8) | C29—H29B | 0.9599 |
C11—H11A | 0.9600 | C19—H19A | 0.9601 |
O1—Zn1—O2 | 101.46 (18) | H13A—C13—H13B | 115.3 |
O1—Zn1—N3 | 111.0 (2) | C12—C14—C13 | 61.2 (5) |
O2—Zn1—N3 | 114.5 (2) | C12—C14—H14A | 116.1 |
O1—Zn1—N4 | 112.0 (2) | C13—C14—H14A | 116.7 |
O2—Zn1—N4 | 109.5 (2) | C12—C14—H14B | 119.2 |
N3—Zn1—N4 | 108.3 (2) | C13—C14—H14B | 118.8 |
C2—O1—Zn1 | 124.5 (4) | H14A—C14—H14B | 114.6 |
C17—O2—Zn1 | 125.8 (4) | O2—C17—C16 | 122.4 (6) |
C17—O2—H2A | 117.0 | O2—C17—C18 | 118.8 (6) |
Zn1—O2—H2A | 117.2 | C16—C17—C18 | 118.8 (6) |
C11—N1—C12 | 127.1 (5) | C17—C16—C26 | 119.1 (6) |
C11—N1—H1A | 116.6 | C17—C16—C25 | 121.8 (6) |
C12—N1—H1A | 116.3 | C26—C16—C25 | 119.2 (6) |
C26—N2—C27 | 123.8 (6) | C19—C18—C17 | 120.2 (6) |
C15—N3—Zn1 | 162.6 (6) | C19—C18—H18A | 120.4 |
C30—N4—Zn1 | 163.9 (6) | C17—C18—H18A | 119.4 |
C2—C1—C11 | 120.1 (5) | C21—C20—C24 | 121.1 (7) |
C2—C1—C10 | 119.6 (5) | C21—C20—H20A | 120.5 |
C11—C1—C10 | 120.2 (5) | C24—C20—H20A | 118.4 |
O1—C2—C1 | 120.1 (5) | C20—C21—C22 | 119.3 (7) |
O1—C2—C3 | 121.6 (5) | C20—C21—H21A | 120.4 |
C1—C2—C3 | 118.3 (6) | C22—C21—H21A | 120.2 |
C4—C3—C2 | 121.4 (6) | C23—C22—C21 | 120.6 (7) |
C4—C3—H3A | 119.7 | C23—C22—H22A | 118.9 |
C2—C3—H3A | 118.9 | C21—C22—H22A | 120.5 |
C3—C4—C9 | 122.5 (6) | C22—C23—C25 | 122.5 (7) |
C3—C4—H4A | 119.1 | C22—C23—H23A | 119.1 |
C9—C4—H4A | 118.4 | C25—C23—H23A | 118.3 |
C6—C5—C9 | 121.9 (6) | C20—C24—C19 | 121.1 (7) |
C6—C5—H5A | 119.8 | C20—C24—C25 | 118.9 (6) |
C9—C5—H5A | 118.3 | C19—C24—C25 | 119.9 (6) |
C5—C6—C7 | 117.9 (7) | C23—C25—C24 | 117.3 (6) |
C5—C6—H6A | 121.3 | C23—C25—C16 | 125.4 (6) |
C7—C6—H6A | 120.8 | C24—C25—C16 | 117.3 (6) |
C8—C7—C6 | 122.0 (6) | N2—C26—C16 | 125.0 (6) |
C8—C7—H7A | 118.6 | N2—C26—H26A | 118.1 |
C6—C7—H7A | 119.4 | C16—C26—H26A | 117.0 |
C7—C8—C10 | 121.3 (6) | C28—C27—N2 | 124.3 (7) |
C7—C8—H8A | 119.8 | C28—C27—C29 | 58.9 (6) |
C10—C8—H8A | 118.9 | N2—C27—C29 | 121.5 (7) |
C5—C9—C4 | 121.5 (6) | C28—C27—H27A | 110.9 |
C5—C9—C10 | 120.4 (6) | N2—C27—H27A | 114.9 |
C4—C9—C10 | 118.2 (5) | C29—C27—H27A | 114.9 |
C8—C10—C9 | 116.5 (6) | C29—C28—C27 | 61.3 (6) |
C8—C10—C1 | 123.5 (5) | C29—C28—H28A | 114.8 |
C9—C10—C1 | 120.0 (5) | C27—C28—H28A | 115.9 |
N1—C11—C1 | 125.3 (5) | C29—C28—H28B | 118.9 |
N1—C11—H11A | 116.6 | C27—C28—H28B | 121.0 |
C1—C11—H11A | 118.1 | H28A—C28—H28B | 114.7 |
C14—C12—N1 | 123.9 (6) | C28—C29—C27 | 59.8 (6) |
C14—C12—C13 | 60.2 (5) | C28—C29—H29A | 116.6 |
N1—C12—C13 | 121.3 (6) | C27—C29—H29A | 117.1 |
C14—C12—H12A | 112.7 | C28—C29—H29B | 120.8 |
N1—C12—H12A | 114.2 | C27—C29—H29B | 116.1 |
C13—C12—H12A | 114.1 | H29A—C29—H29B | 115.2 |
C14—C13—C12 | 58.6 (5) | N4—C30—S2 | 177.6 (6) |
C14—C13—H13A | 116.8 | C18—C19—C24 | 121.9 (6) |
C12—C13—H13A | 118.3 | C18—C19—H19A | 120.1 |
C14—C13—H13B | 118.9 | C24—C19—H19A | 118.0 |
C12—C13—H13B | 117.3 | N3—C15—S1 | 178.6 (6) |
O2—Zn1—O1—C2 | 172.2 (4) | C10—C1—C11—N1 | 178.6 (5) |
N3—Zn1—O1—C2 | 50.1 (5) | C11—N1—C12—C14 | 7.5 (11) |
N4—Zn1—O1—C2 | −71.1 (5) | C11—N1—C12—C13 | 80.4 (10) |
O1—Zn1—O2—C17 | 162.6 (4) | N1—C12—C13—C14 | −113.8 (8) |
N3—Zn1—O2—C17 | −77.8 (5) | N1—C12—C14—C13 | 109.7 (8) |
N4—Zn1—O2—C17 | 44.0 (5) | Zn1—O2—C17—C16 | −160.0 (4) |
O1—Zn1—N3—C15 | 2 (2) | Zn1—O2—C17—C18 | 20.8 (7) |
O2—Zn1—N3—C15 | −112 (2) | O2—C17—C16—C26 | −0.1 (8) |
N4—Zn1—N3—C15 | 126 (2) | C18—C17—C16—C26 | 179.1 (5) |
O1—Zn1—N4—C30 | −81 (2) | O2—C17—C16—C25 | 178.3 (5) |
O2—Zn1—N4—C30 | 31 (2) | C18—C17—C16—C25 | −2.5 (8) |
N3—Zn1—N4—C30 | 156 (2) | O2—C17—C18—C19 | −179.4 (5) |
Zn1—O1—C2—C1 | −167.5 (4) | C16—C17—C18—C19 | 1.3 (9) |
Zn1—O1—C2—C3 | 12.5 (7) | C24—C20—C21—C22 | 0.6 (10) |
C11—C1—C2—O1 | 2.5 (8) | C20—C21—C22—C23 | −3.1 (10) |
C10—C1—C2—O1 | 179.6 (5) | C21—C22—C23—C25 | 3.9 (10) |
C11—C1—C2—C3 | −177.5 (5) | C21—C20—C24—C19 | −178.7 (6) |
C10—C1—C2—C3 | −0.3 (8) | C21—C20—C24—C25 | 1.0 (9) |
O1—C2—C3—C4 | −179.2 (5) | C22—C23—C25—C24 | −2.1 (9) |
C1—C2—C3—C4 | 0.8 (9) | C22—C23—C25—C16 | 178.3 (6) |
C2—C3—C4—C9 | 0.0 (9) | C20—C24—C25—C23 | −0.3 (8) |
C9—C5—C6—C7 | −1.6 (10) | C19—C24—C25—C23 | 179.4 (6) |
C5—C6—C7—C8 | 1.2 (11) | C20—C24—C25—C16 | 179.2 (5) |
C6—C7—C8—C10 | 0.2 (10) | C19—C24—C25—C16 | −1.0 (8) |
C6—C5—C9—C4 | −179.5 (6) | C17—C16—C25—C23 | −178.2 (5) |
C6—C5—C9—C10 | 0.6 (9) | C26—C16—C25—C23 | 0.2 (9) |
C3—C4—C9—C5 | 178.8 (6) | C17—C16—C25—C24 | 2.3 (8) |
C3—C4—C9—C10 | −1.3 (9) | C26—C16—C25—C24 | −179.3 (5) |
C7—C8—C10—C9 | −1.1 (9) | C27—N2—C26—C16 | 177.5 (6) |
C7—C8—C10—C1 | 178.0 (5) | C17—C16—C26—N2 | −3.6 (9) |
C5—C9—C10—C8 | 0.8 (8) | C25—C16—C26—N2 | 178.0 (6) |
C4—C9—C10—C8 | −179.2 (5) | C26—N2—C27—C28 | 20.5 (13) |
C5—C9—C10—C1 | −178.4 (5) | C26—N2—C27—C29 | 92.1 (10) |
C4—C9—C10—C1 | 1.7 (8) | N2—C27—C28—C29 | 109.1 (10) |
C2—C1—C10—C8 | 180.0 (5) | N2—C27—C29—C28 | −113.7 (9) |
C11—C1—C10—C8 | −2.9 (8) | Zn1—N4—C30—S2 | 82 (16) |
C2—C1—C10—C9 | −0.9 (8) | C17—C18—C19—C24 | 0.0 (10) |
C11—C1—C10—C9 | 176.2 (5) | C20—C24—C19—C18 | 179.7 (6) |
C12—N1—C11—C1 | 178.5 (6) | C25—C24—C19—C18 | −0.1 (9) |
C2—C1—C11—N1 | −4.3 (9) | Zn1—N3—C15—S1 | 81 (27) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2A···N2 | 0.85 | 1.94 | 2.581 (7) | 132 |
N1—H1A···O1 | 0.90 | 1.86 | 2.565 (6) | 133 |
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