Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015368/lh6083sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015368/lh6083Isup2.hkl |
CCDC reference: 221629
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.005 Å
- R factor = 0.051
- wR factor = 0.168
- Data-to-parameter ratio = 18.9
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.783 0.969 Tmin' and Tmax expected: 0.874 0.963 RR' = 0.890 Please check that your absorption correction is appropriate.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998); cell refinement: DENZO and COLLECT; data reduction: DENZO and COLLECT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).
(C24H20P)2[Zn(C3S4O)2] | Z = 4 |
Mr = 1104.65 | F(000) = 2272 |
Triclinic, P1 | Dx = 1.479 Mg m−3 |
a = 16.5321 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 17.3265 (2) Å | Cell parameters from 63366 reflections |
c = 17.9862 (2) Å | θ = 2.9–27.5° |
α = 88.5668 (7)° | µ = 0.94 mm−1 |
β = 74.5401 (7)° | T = 120 K |
γ = 87.3795 (5)° | Plate, red |
V = 4959.98 (10) Å3 | 0.14 × 0.12 × 0.04 mm |
Nonius KappaCCD area-detector diffractometer | 22769 independent reflections |
Radiation source: Enraf Nonius FR591 rotating anode | 17597 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
Detector resolution: 9.091 pixels mm-1 | θmax = 27.6°, θmin = 3.0° |
φ and ω scans | h = −21→21 |
Absorption correction: multi-scan (SORTAV; Blessing, 1995, 1997) | k = −22→22 |
Tmin = 0.783, Tmax = 0.969 | l = −23→23 |
43340 measured reflections |
Refinement on F2 | Primary atom site location: heavy-atom method |
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) = 0.168 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0836P)2 + 4.0139P] where P = (Fo2 + 2Fc2)/3 |
22769 reflections | (Δ/σ)max = 0.001 |
1207 parameters | Δρmax = 0.65 e Å−3 |
0 restraints | Δρmin = −0.63 e Å−3 |
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. Angle ANG1 164.06 (0.04) O1 - Zn1 - O2 Angle ANG2 161.93 (0.04) O3 - Zn2 - O4 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) * -0.0027 (0.0011) S1 * -0.0166 (0.0011) S2 * 0.0154 (0.0028) C1 * 0.0210 (0.0027) C2 * -0.0154 (0.0010) S3 * -0.0016 (0.0010) S4 - 0.2291 (0.0014) Zn1 - 0.0825 (0.0037) C3 - 0.1358 (0.0031) O1 Rms deviation of fitted atoms = 0.0142 Angle to previous plane (with approximate e.s.d.) = 83.78 (0.03) * 0.0110 (0.0011) S5 * -0.0279 (0.0011) S6 * 0.0158 (0.0028) C4 * 0.0160 (0.0027) C5 * -0.0303 (0.0011) S7 * 0.0154 (0.0010) S8 - 0.5439 (0.0014) Zn1 - 0.0452 (0.0039) C6 - 0.1174 (0.0033) O2 Rms deviation of fitted atoms = 0.0206 Angle to previous plane (with approximate e.s.d.) = 13.82 (0.04) * 0.0001 (0.0011) S9 * -0.0026 (0.0016) S10 * 0.0019 (0.0031) C7 * 0.0029 (0.0034) C8 * -0.0025 (0.0028) S11 * 0.0002 (0.0010) S12 0.0576 (0.0380) Zn2 - 0.0091 (0.0075) C9 - 0.0068 (0.0059) O3 Rms deviation of fitted atoms = 0.0020 Angle to previous plane (with approximate e.s.d.) = 87.27 (0.04) * 0.0328 (0.0012) S13 * -0.0551 (0.0011) S14 * 0.0203 (0.0029) C10 * 0.0216 (0.0029) C11 * -0.0615 (0.0011) S15 * 0.0419 (0.0011) S16 - 0.5703 (0.0014) Zn2 - 0.0171 (0.0043) C12 - 0.0334 (0.0035) O4 Rms deviation of fitted atoms = 0.0419 |
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 | 0.08880 (3) | 0.66730 (2) | 0.25729 (2) | 0.02125 (10) | |
S1 | 0.00057 (6) | 0.74300 (5) | 0.20066 (5) | 0.02455 (19) | |
S2 | 0.13814 (5) | 0.58444 (5) | 0.15098 (5) | 0.02114 (18) | |
C1 | 0.0166 (2) | 0.6867 (2) | 0.11872 (19) | 0.0212 (7) | |
C2 | 0.0710 (2) | 0.6249 (2) | 0.09896 (19) | 0.0216 (7) | |
S3 | −0.04682 (6) | 0.71195 (5) | 0.05653 (5) | 0.02560 (19) | |
S4 | 0.06997 (6) | 0.57905 (5) | 0.01309 (5) | 0.02488 (19) | |
C3 | −0.0110 (2) | 0.6368 (2) | −0.0100 (2) | 0.0264 (8) | |
O1 | −0.03727 (17) | 0.62776 (17) | −0.06612 (15) | 0.0333 (6) | |
S5 | 0.18426 (6) | 0.73947 (5) | 0.29838 (5) | 0.02608 (19) | |
S6 | 0.03916 (6) | 0.60425 (5) | 0.37736 (5) | 0.02540 (19) | |
C4 | 0.1800 (2) | 0.6836 (2) | 0.3816 (2) | 0.0247 (7) | |
C5 | 0.1220 (2) | 0.6309 (2) | 0.4130 (2) | 0.0231 (7) | |
S7 | 0.26003 (7) | 0.69437 (6) | 0.42782 (6) | 0.0323 (2) | |
S8 | 0.13370 (6) | 0.58267 (6) | 0.49737 (5) | 0.0309 (2) | |
C6 | 0.2269 (3) | 0.6261 (2) | 0.5027 (2) | 0.0315 (9) | |
O2 | 0.26441 (19) | 0.60951 (18) | 0.55144 (16) | 0.0395 (7) | |
Zn2 | 0.39592 (3) | 0.17769 (2) | 0.24639 (2) | 0.02319 (10) | |
S9 | 0.48666 (6) | 0.24594 (5) | 0.29650 (5) | 0.0266 (2) | |
S10 | 0.35982 (5) | 0.08866 (5) | 0.35040 (5) | 0.02283 (18) | |
C7 | 0.4754 (2) | 0.1879 (2) | 0.3789 (2) | 0.0234 (7) | |
C8 | 0.4265 (2) | 0.1269 (2) | 0.40012 (19) | 0.0234 (7) | |
S11 | 0.53535 (6) | 0.21281 (6) | 0.44190 (5) | 0.0295 (2) | |
S12 | 0.42904 (6) | 0.08029 (6) | 0.48743 (5) | 0.0275 (2) | |
C9 | 0.5015 (2) | 0.1398 (2) | 0.5123 (2) | 0.0304 (8) | |
O3 | 0.52643 (18) | 0.13188 (19) | 0.57002 (16) | 0.0409 (7) | |
S13 | 0.28800 (6) | 0.24948 (5) | 0.21377 (5) | 0.0283 (2) | |
S14 | 0.44453 (6) | 0.11758 (6) | 0.12509 (5) | 0.0290 (2) | |
C10 | 0.2915 (3) | 0.1944 (2) | 0.1329 (2) | 0.0290 (8) | |
C11 | 0.3536 (3) | 0.1446 (2) | 0.0973 (2) | 0.0286 (8) | |
S15 | 0.20205 (7) | 0.20277 (6) | 0.09625 (6) | 0.0346 (2) | |
S16 | 0.33951 (7) | 0.09892 (6) | 0.01537 (6) | 0.0372 (2) | |
C12 | 0.2385 (3) | 0.1397 (2) | 0.0182 (2) | 0.0385 (10) | |
O4 | 0.1997 (2) | 0.12514 (19) | −0.02794 (18) | 0.0486 (8) | |
P1 | 0.02448 (6) | 0.15931 (5) | 0.40942 (5) | 0.01977 (18) | |
C13 | 0.0462 (2) | 0.2499 (2) | 0.3590 (2) | 0.0231 (7) | |
C14 | 0.0524 (2) | 0.2536 (2) | 0.2799 (2) | 0.0294 (8) | |
H14 | 0.0436 | 0.2091 | 0.2538 | 0.035* | |
C15 | 0.0715 (3) | 0.3232 (2) | 0.2396 (3) | 0.0362 (10) | |
H15 | 0.0760 | 0.3260 | 0.1859 | 0.043* | |
C16 | 0.0838 (2) | 0.3879 (2) | 0.2779 (3) | 0.0384 (10) | |
H16 | 0.0979 | 0.4350 | 0.2502 | 0.046* | |
C17 | 0.0758 (3) | 0.3845 (2) | 0.3559 (3) | 0.0389 (10) | |
H17 | 0.0832 | 0.4297 | 0.3818 | 0.047* | |
C18 | 0.0572 (2) | 0.3163 (2) | 0.3975 (2) | 0.0310 (8) | |
H18 | 0.0519 | 0.3145 | 0.4514 | 0.037* | |
C19 | 0.0709 (2) | 0.1521 (2) | 0.48912 (19) | 0.0209 (7) | |
C20 | 0.0428 (2) | 0.2012 (2) | 0.5520 (2) | 0.0270 (8) | |
H20 | −0.0019 | 0.2381 | 0.5537 | 0.032* | |
C21 | 0.0809 (3) | 0.1955 (2) | 0.6121 (2) | 0.0334 (9) | |
H21 | 0.0639 | 0.2303 | 0.6538 | 0.040* | |
C22 | 0.1437 (3) | 0.1390 (2) | 0.6117 (2) | 0.0307 (8) | |
H22 | 0.1676 | 0.1341 | 0.6543 | 0.037* | |
C23 | 0.1716 (2) | 0.0900 (2) | 0.5497 (2) | 0.0281 (8) | |
H23 | 0.2149 | 0.0519 | 0.5492 | 0.034* | |
C24 | 0.1359 (2) | 0.0969 (2) | 0.4882 (2) | 0.0228 (7) | |
H24 | 0.1556 | 0.0640 | 0.4451 | 0.027* | |
C25 | 0.0717 (2) | 0.0826 (2) | 0.34405 (19) | 0.0220 (7) | |
C26 | 0.1540 (2) | 0.0902 (2) | 0.2992 (2) | 0.0263 (8) | |
H26 | 0.1804 | 0.1381 | 0.2972 | 0.032* | |
C27 | 0.1972 (3) | 0.0281 (2) | 0.2578 (2) | 0.0304 (8) | |
H27 | 0.2533 | 0.0332 | 0.2273 | 0.037* | |
C28 | 0.1588 (3) | −0.0412 (2) | 0.2607 (2) | 0.0358 (10) | |
H28 | 0.1892 | −0.0843 | 0.2336 | 0.043* | |
C29 | 0.0765 (3) | −0.0484 (2) | 0.3029 (2) | 0.0377 (10) | |
H29 | 0.0501 | −0.0960 | 0.3032 | 0.045* | |
C30 | 0.0316 (3) | 0.0137 (2) | 0.3450 (2) | 0.0273 (8) | |
H30 | −0.0252 | 0.0089 | 0.3737 | 0.033* | |
C31 | −0.0867 (2) | 0.1463 (2) | 0.4455 (2) | 0.0223 (7) | |
C32 | −0.1199 (2) | 0.1135 (2) | 0.5186 (2) | 0.0274 (8) | |
H32 | −0.0841 | 0.1015 | 0.5511 | 0.033* | |
C33 | −0.2042 (2) | 0.0983 (2) | 0.5440 (2) | 0.0305 (8) | |
H33 | −0.2262 | 0.0761 | 0.5938 | 0.037* | |
C34 | −0.2563 (2) | 0.1154 (2) | 0.4969 (2) | 0.0307 (8) | |
H34 | −0.3142 | 0.1044 | 0.5141 | 0.037* | |
C35 | −0.2246 (2) | 0.1486 (3) | 0.4244 (2) | 0.0353 (9) | |
H35 | −0.2609 | 0.1602 | 0.3923 | 0.042* | |
C36 | −0.1402 (2) | 0.1648 (2) | 0.3986 (2) | 0.0311 (9) | |
H36 | −0.1189 | 0.1884 | 0.3494 | 0.037* | |
P2 | 0.19783 (5) | 0.87855 (5) | 0.86143 (5) | 0.01862 (18) | |
C37 | 0.1946 (2) | 0.78920 (19) | 0.81306 (19) | 0.0202 (7) | |
C38 | 0.2614 (2) | 0.7683 (2) | 0.7504 (2) | 0.0235 (7) | |
H38 | 0.3084 | 0.8001 | 0.7346 | 0.028* | |
C39 | 0.2588 (2) | 0.7009 (2) | 0.7113 (2) | 0.0267 (8) | |
H39 | 0.3040 | 0.6868 | 0.6683 | 0.032* | |
C40 | 0.1907 (2) | 0.6540 (2) | 0.7345 (2) | 0.0277 (8) | |
H40 | 0.1887 | 0.6085 | 0.7068 | 0.033* | |
C41 | 0.1255 (2) | 0.6737 (2) | 0.7982 (2) | 0.0278 (8) | |
H41 | 0.0794 | 0.6408 | 0.8145 | 0.033* | |
C42 | 0.1267 (2) | 0.7408 (2) | 0.8383 (2) | 0.0253 (8) | |
H42 | 0.0821 | 0.7537 | 0.8823 | 0.030* | |
C43 | 0.2804 (2) | 0.93196 (19) | 0.79918 (19) | 0.0198 (7) | |
C44 | 0.2626 (3) | 0.9699 (2) | 0.7358 (2) | 0.0296 (8) | |
H44 | 0.2066 | 0.9739 | 0.7313 | 0.036* | |
C45 | 0.3272 (3) | 1.0018 (2) | 0.6793 (2) | 0.0326 (9) | |
H45 | 0.3158 | 1.0262 | 0.6351 | 0.039* | |
C46 | 0.4087 (2) | 0.9978 (2) | 0.6876 (2) | 0.0300 (8) | |
H46 | 0.4528 | 1.0201 | 0.6492 | 0.036* | |
C47 | 0.4257 (2) | 0.9617 (2) | 0.7516 (2) | 0.0273 (8) | |
H47 | 0.4813 | 0.9600 | 0.7573 | 0.033* | |
C48 | 0.3619 (2) | 0.9276 (2) | 0.8076 (2) | 0.0238 (7) | |
H48 | 0.3736 | 0.9018 | 0.8510 | 0.029* | |
C49 | 0.2188 (2) | 0.8598 (2) | 0.95330 (19) | 0.0205 (7) | |
C50 | 0.1996 (2) | 0.7890 (2) | 0.9912 (2) | 0.0234 (7) | |
H50 | 0.1755 | 0.7503 | 0.9684 | 0.028* | |
C51 | 0.2158 (2) | 0.7753 (2) | 1.0627 (2) | 0.0256 (8) | |
H51 | 0.2018 | 0.7276 | 1.0891 | 0.031* | |
C52 | 0.2520 (2) | 0.8308 (2) | 1.0950 (2) | 0.0265 (8) | |
H52 | 0.2639 | 0.8208 | 1.1433 | 0.032* | |
C53 | 0.2714 (2) | 0.9014 (2) | 1.0578 (2) | 0.0270 (8) | |
H53 | 0.2964 | 0.9395 | 1.0806 | 0.032* | |
C54 | 0.2545 (2) | 0.9163 (2) | 0.9878 (2) | 0.0241 (7) | |
H54 | 0.2670 | 0.9649 | 0.9628 | 0.029* | |
C55 | 0.1016 (2) | 0.9359 (2) | 0.87314 (19) | 0.0213 (7) | |
C56 | 0.0999 (2) | 1.0093 (2) | 0.9044 (2) | 0.0292 (8) | |
H56 | 0.1466 | 1.0251 | 0.9207 | 0.035* | |
C57 | 0.0298 (3) | 1.0591 (2) | 0.9117 (2) | 0.0342 (9) | |
H57 | 0.0291 | 1.1094 | 0.9318 | 0.041* | |
C58 | −0.0382 (3) | 1.0351 (2) | 0.8896 (2) | 0.0328 (9) | |
H58 | −0.0860 | 1.0691 | 0.8948 | 0.039* | |
C59 | −0.0383 (3) | 0.9627 (3) | 0.8601 (3) | 0.0366 (9) | |
H59 | −0.0863 | 0.9468 | 0.8457 | 0.044* | |
C60 | 0.0318 (2) | 0.9127 (2) | 0.8512 (2) | 0.0301 (8) | |
H60 | 0.0322 | 0.8629 | 0.8302 | 0.036* | |
P3 | 0.30331 (6) | 0.37162 (5) | 0.64953 (5) | 0.02042 (19) | |
C61 | 0.3136 (2) | 0.2840 (2) | 0.7033 (2) | 0.0230 (7) | |
C62 | 0.2384 (2) | 0.2523 (2) | 0.7471 (2) | 0.0295 (8) | |
H62 | 0.1856 | 0.2753 | 0.7454 | 0.035* | |
C63 | 0.2419 (3) | 0.1871 (2) | 0.7930 (2) | 0.0320 (9) | |
H63 | 0.1914 | 0.1661 | 0.8234 | 0.038* | |
C64 | 0.3182 (3) | 0.1528 (2) | 0.7944 (2) | 0.0356 (9) | |
H64 | 0.3203 | 0.1083 | 0.8259 | 0.043* | |
C65 | 0.3923 (3) | 0.1832 (2) | 0.7499 (3) | 0.0369 (10) | |
H65 | 0.4447 | 0.1589 | 0.7508 | 0.044* | |
C66 | 0.3906 (2) | 0.2488 (2) | 0.7040 (2) | 0.0308 (8) | |
H66 | 0.4414 | 0.2692 | 0.6735 | 0.037* | |
C67 | 0.2145 (2) | 0.4233 (2) | 0.7097 (2) | 0.0217 (7) | |
C68 | 0.2170 (3) | 0.4381 (2) | 0.7855 (2) | 0.0301 (8) | |
H68 | 0.2666 | 0.4257 | 0.8012 | 0.036* | |
C69 | 0.1480 (3) | 0.4703 (2) | 0.8366 (2) | 0.0324 (9) | |
H69 | 0.1501 | 0.4810 | 0.8876 | 0.039* | |
C70 | 0.0750 (2) | 0.4876 (2) | 0.8143 (2) | 0.0321 (9) | |
H70 | 0.0270 | 0.5097 | 0.8502 | 0.039* | |
C71 | 0.0723 (2) | 0.4728 (2) | 0.7402 (2) | 0.0307 (9) | |
H71 | 0.0222 | 0.4851 | 0.7252 | 0.037* | |
C72 | 0.1415 (2) | 0.4402 (2) | 0.6869 (2) | 0.0244 (7) | |
H72 | 0.1390 | 0.4296 | 0.6360 | 0.029* | |
C73 | 0.3945 (2) | 0.4282 (2) | 0.6315 (2) | 0.0259 (8) | |
C74 | 0.4700 (2) | 0.3997 (3) | 0.5826 (2) | 0.0347 (9) | |
H74 | 0.4728 | 0.3505 | 0.5598 | 0.042* | |
C75 | 0.5406 (3) | 0.4436 (3) | 0.5676 (3) | 0.0469 (12) | |
H75 | 0.5923 | 0.4242 | 0.5351 | 0.056* | |
C76 | 0.5358 (3) | 0.5166 (3) | 0.6003 (3) | 0.0527 (13) | |
H76 | 0.5846 | 0.5461 | 0.5907 | 0.063* | |
C77 | 0.4605 (3) | 0.5460 (3) | 0.6464 (3) | 0.0462 (11) | |
H77 | 0.4573 | 0.5965 | 0.6666 | 0.055* | |
C78 | 0.3897 (3) | 0.5021 (2) | 0.6634 (2) | 0.0352 (9) | |
H78 | 0.3383 | 0.5218 | 0.6962 | 0.042* | |
C79 | 0.2851 (2) | 0.3501 (2) | 0.5584 (2) | 0.0227 (7) | |
C80 | 0.2676 (2) | 0.4116 (2) | 0.5132 (2) | 0.0272 (8) | |
H80 | 0.2661 | 0.4632 | 0.5302 | 0.033* | |
C81 | 0.2525 (3) | 0.3965 (2) | 0.4430 (2) | 0.0322 (9) | |
H81 | 0.2399 | 0.4379 | 0.4117 | 0.039* | |
C82 | 0.2556 (2) | 0.3209 (2) | 0.4183 (2) | 0.0312 (9) | |
H82 | 0.2447 | 0.3108 | 0.3702 | 0.037* | |
C83 | 0.2740 (2) | 0.2611 (2) | 0.4623 (2) | 0.0309 (9) | |
H83 | 0.2774 | 0.2097 | 0.4442 | 0.037* | |
C84 | 0.2881 (2) | 0.2745 (2) | 0.5333 (2) | 0.0277 (8) | |
H84 | 0.2995 | 0.2326 | 0.5645 | 0.033* | |
P4 | 0.46299 (6) | 0.66225 (5) | 0.09158 (5) | 0.02130 (19) | |
C85 | 0.4258 (2) | 0.5832 (2) | 0.15713 (19) | 0.0221 (7) | |
C86 | 0.4780 (3) | 0.5174 (2) | 0.1569 (2) | 0.0266 (8) | |
H86 | 0.5350 | 0.5166 | 0.1274 | 0.032* | |
C87 | 0.4457 (3) | 0.4536 (2) | 0.2003 (2) | 0.0355 (9) | |
H87 | 0.4805 | 0.4085 | 0.2005 | 0.043* | |
C88 | 0.3614 (3) | 0.4552 (2) | 0.2439 (2) | 0.0395 (10) | |
H88 | 0.3393 | 0.4108 | 0.2731 | 0.047* | |
C89 | 0.3106 (3) | 0.5205 (2) | 0.2448 (2) | 0.0318 (9) | |
H89 | 0.2540 | 0.5217 | 0.2754 | 0.038* | |
C90 | 0.3421 (2) | 0.5846 (2) | 0.2011 (2) | 0.0264 (8) | |
H90 | 0.3070 | 0.6295 | 0.2009 | 0.032* | |
C91 | 0.5739 (2) | 0.6497 (2) | 0.0494 (2) | 0.0233 (7) | |
C92 | 0.6292 (2) | 0.6746 (2) | 0.0898 (2) | 0.0309 (8) | |
H92 | 0.6081 | 0.7009 | 0.1373 | 0.037* | |
C93 | 0.7153 (3) | 0.6608 (2) | 0.0601 (2) | 0.0349 (9) | |
H93 | 0.7531 | 0.6779 | 0.0872 | 0.042* | |
C94 | 0.7461 (2) | 0.6220 (2) | −0.0093 (2) | 0.0331 (9) | |
H94 | 0.8048 | 0.6119 | −0.0290 | 0.040* | |
C95 | 0.6913 (3) | 0.5981 (2) | −0.0494 (2) | 0.0346 (9) | |
H95 | 0.7126 | 0.5722 | −0.0969 | 0.042* | |
C96 | 0.6052 (2) | 0.6119 (2) | −0.0206 (2) | 0.0282 (8) | |
H96 | 0.5678 | 0.5956 | −0.0485 | 0.034* | |
C97 | 0.4108 (2) | 0.6590 (2) | 0.0149 (2) | 0.0227 (7) | |
C98 | 0.4326 (2) | 0.7106 (2) | −0.0481 (2) | 0.0302 (8) | |
H98 | 0.4731 | 0.7483 | −0.0500 | 0.036* | |
C99 | 0.3942 (3) | 0.7057 (2) | −0.1072 (2) | 0.0350 (9) | |
H99 | 0.4074 | 0.7413 | −0.1493 | 0.042* | |
C100 | 0.3369 (3) | 0.6496 (2) | −0.1062 (2) | 0.0333 (9) | |
H100 | 0.3122 | 0.6461 | −0.1479 | 0.040* | |
C101 | 0.3157 (2) | 0.5989 (2) | −0.0442 (2) | 0.0297 (8) | |
H101 | 0.2759 | 0.5607 | −0.0432 | 0.036* | |
C102 | 0.3522 (2) | 0.6033 (2) | 0.0167 (2) | 0.0256 (8) | |
H102 | 0.3373 | 0.5684 | 0.0593 | 0.031* | |
C103 | 0.4424 (2) | 0.7530 (2) | 0.1416 (2) | 0.0259 (8) | |
C104 | 0.4638 (3) | 0.8213 (2) | 0.0989 (3) | 0.0352 (9) | |
H104 | 0.4893 | 0.8192 | 0.0449 | 0.042* | |
C105 | 0.4475 (3) | 0.8924 (2) | 0.1356 (3) | 0.0416 (11) | |
H105 | 0.4620 | 0.9388 | 0.1069 | 0.050* | |
C106 | 0.4098 (2) | 0.8951 (2) | 0.2148 (3) | 0.0415 (11) | |
H106 | 0.3977 | 0.9436 | 0.2397 | 0.050* | |
C107 | 0.3899 (3) | 0.8281 (3) | 0.2573 (3) | 0.0425 (11) | |
H107 | 0.3646 | 0.8306 | 0.3113 | 0.051* | |
C108 | 0.4069 (2) | 0.7559 (2) | 0.2210 (2) | 0.0348 (9) | |
H108 | 0.3943 | 0.7096 | 0.2504 | 0.042* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0210 (2) | 0.0226 (2) | 0.0187 (2) | 0.00014 (16) | −0.00297 (16) | −0.00002 (15) |
S1 | 0.0259 (5) | 0.0252 (5) | 0.0211 (4) | 0.0058 (4) | −0.0044 (3) | −0.0037 (3) |
S2 | 0.0201 (4) | 0.0219 (4) | 0.0195 (4) | 0.0018 (3) | −0.0022 (3) | −0.0006 (3) |
C1 | 0.0197 (17) | 0.0226 (17) | 0.0206 (17) | −0.0016 (13) | −0.0040 (13) | 0.0007 (13) |
C2 | 0.0202 (17) | 0.0228 (17) | 0.0197 (16) | −0.0048 (14) | −0.0011 (13) | 0.0007 (13) |
S3 | 0.0242 (5) | 0.0295 (5) | 0.0227 (4) | 0.0035 (4) | −0.0061 (4) | −0.0007 (4) |
S4 | 0.0238 (4) | 0.0289 (5) | 0.0213 (4) | 0.0023 (4) | −0.0048 (3) | −0.0048 (3) |
C3 | 0.0232 (18) | 0.031 (2) | 0.0220 (18) | −0.0030 (15) | −0.0003 (14) | 0.0020 (15) |
O1 | 0.0302 (15) | 0.0469 (17) | 0.0234 (14) | −0.0017 (13) | −0.0076 (11) | −0.0029 (12) |
S5 | 0.0270 (5) | 0.0241 (4) | 0.0270 (5) | −0.0057 (4) | −0.0064 (4) | 0.0028 (3) |
S6 | 0.0251 (5) | 0.0272 (5) | 0.0233 (4) | −0.0052 (4) | −0.0052 (4) | 0.0039 (3) |
C4 | 0.0258 (19) | 0.0233 (18) | 0.0251 (18) | 0.0026 (14) | −0.0074 (15) | −0.0045 (14) |
C5 | 0.0246 (18) | 0.0219 (17) | 0.0214 (17) | 0.0037 (14) | −0.0043 (14) | −0.0022 (13) |
S7 | 0.0332 (5) | 0.0329 (5) | 0.0347 (5) | −0.0029 (4) | −0.0152 (4) | −0.0020 (4) |
S8 | 0.0316 (5) | 0.0352 (5) | 0.0249 (5) | 0.0020 (4) | −0.0071 (4) | 0.0047 (4) |
C6 | 0.034 (2) | 0.034 (2) | 0.027 (2) | 0.0094 (17) | −0.0109 (17) | −0.0078 (16) |
O2 | 0.0406 (17) | 0.0492 (18) | 0.0309 (15) | 0.0081 (14) | −0.0147 (13) | −0.0045 (13) |
Zn2 | 0.0250 (2) | 0.0239 (2) | 0.0199 (2) | −0.00391 (17) | −0.00420 (17) | 0.00088 (16) |
S9 | 0.0310 (5) | 0.0258 (5) | 0.0226 (4) | −0.0092 (4) | −0.0057 (4) | 0.0038 (3) |
S10 | 0.0218 (4) | 0.0239 (4) | 0.0212 (4) | −0.0042 (3) | −0.0024 (3) | 0.0015 (3) |
C7 | 0.0179 (17) | 0.0297 (19) | 0.0208 (17) | −0.0001 (14) | −0.0023 (13) | −0.0016 (14) |
C8 | 0.0245 (18) | 0.0245 (18) | 0.0185 (17) | −0.0012 (14) | −0.0011 (14) | 0.0004 (13) |
S11 | 0.0270 (5) | 0.0377 (5) | 0.0238 (5) | −0.0075 (4) | −0.0059 (4) | 0.0013 (4) |
S12 | 0.0254 (5) | 0.0332 (5) | 0.0223 (4) | −0.0039 (4) | −0.0037 (4) | 0.0072 (4) |
C9 | 0.0227 (19) | 0.041 (2) | 0.0261 (19) | −0.0036 (16) | −0.0038 (15) | 0.0031 (16) |
O3 | 0.0313 (16) | 0.066 (2) | 0.0271 (15) | −0.0072 (14) | −0.0104 (12) | 0.0075 (14) |
S13 | 0.0327 (5) | 0.0276 (5) | 0.0266 (5) | 0.0002 (4) | −0.0116 (4) | −0.0016 (4) |
S14 | 0.0319 (5) | 0.0294 (5) | 0.0228 (4) | −0.0033 (4) | −0.0014 (4) | −0.0027 (4) |
C10 | 0.039 (2) | 0.0244 (19) | 0.0263 (19) | −0.0095 (16) | −0.0131 (17) | 0.0057 (15) |
C11 | 0.040 (2) | 0.0271 (19) | 0.0191 (17) | −0.0154 (17) | −0.0056 (16) | 0.0015 (14) |
S15 | 0.0411 (6) | 0.0356 (5) | 0.0319 (5) | −0.0089 (4) | −0.0173 (5) | 0.0051 (4) |
S16 | 0.0473 (6) | 0.0394 (6) | 0.0253 (5) | −0.0159 (5) | −0.0075 (4) | −0.0046 (4) |
C12 | 0.051 (3) | 0.035 (2) | 0.034 (2) | −0.018 (2) | −0.018 (2) | 0.0036 (18) |
O4 | 0.065 (2) | 0.054 (2) | 0.0364 (17) | −0.0261 (17) | −0.0260 (16) | 0.0038 (15) |
P1 | 0.0216 (4) | 0.0192 (4) | 0.0180 (4) | 0.0003 (3) | −0.0045 (3) | 0.0008 (3) |
C13 | 0.0179 (17) | 0.0213 (17) | 0.0286 (19) | 0.0007 (13) | −0.0041 (14) | 0.0031 (14) |
C14 | 0.030 (2) | 0.030 (2) | 0.0278 (19) | −0.0012 (16) | −0.0076 (16) | 0.0065 (15) |
C15 | 0.027 (2) | 0.041 (2) | 0.037 (2) | 0.0054 (18) | −0.0058 (17) | 0.0146 (18) |
C16 | 0.021 (2) | 0.029 (2) | 0.060 (3) | 0.0039 (16) | −0.0032 (19) | 0.0158 (19) |
C17 | 0.039 (2) | 0.0202 (19) | 0.056 (3) | 0.0005 (17) | −0.010 (2) | 0.0030 (18) |
C18 | 0.030 (2) | 0.0247 (19) | 0.037 (2) | 0.0024 (16) | −0.0071 (17) | 0.0005 (16) |
C19 | 0.0238 (18) | 0.0214 (17) | 0.0171 (16) | −0.0008 (14) | −0.0047 (13) | −0.0007 (13) |
C20 | 0.029 (2) | 0.031 (2) | 0.0193 (17) | 0.0030 (16) | −0.0027 (15) | −0.0018 (14) |
C21 | 0.035 (2) | 0.039 (2) | 0.0244 (19) | 0.0001 (18) | −0.0036 (16) | −0.0087 (16) |
C22 | 0.035 (2) | 0.037 (2) | 0.0236 (19) | −0.0035 (17) | −0.0135 (16) | −0.0001 (16) |
C23 | 0.028 (2) | 0.029 (2) | 0.030 (2) | 0.0017 (15) | −0.0118 (16) | 0.0011 (15) |
C24 | 0.0230 (18) | 0.0235 (18) | 0.0220 (17) | 0.0004 (14) | −0.0068 (14) | 0.0003 (14) |
C25 | 0.0290 (19) | 0.0226 (17) | 0.0143 (15) | 0.0022 (14) | −0.0060 (14) | −0.0006 (13) |
C26 | 0.028 (2) | 0.0286 (19) | 0.0202 (17) | −0.0012 (15) | −0.0042 (15) | 0.0033 (14) |
C27 | 0.033 (2) | 0.035 (2) | 0.0203 (18) | 0.0088 (17) | −0.0032 (15) | 0.0009 (15) |
C28 | 0.056 (3) | 0.025 (2) | 0.0212 (19) | 0.0115 (19) | −0.0034 (18) | −0.0028 (15) |
C29 | 0.067 (3) | 0.0207 (19) | 0.0223 (19) | −0.0058 (19) | −0.0051 (19) | −0.0001 (15) |
C30 | 0.034 (2) | 0.0253 (19) | 0.0197 (17) | −0.0041 (16) | −0.0022 (15) | 0.0030 (14) |
C31 | 0.0218 (17) | 0.0203 (17) | 0.0239 (17) | 0.0002 (14) | −0.0047 (14) | −0.0007 (13) |
C32 | 0.028 (2) | 0.0287 (19) | 0.0238 (18) | 0.0022 (15) | −0.0053 (15) | 0.0044 (15) |
C33 | 0.027 (2) | 0.030 (2) | 0.031 (2) | 0.0015 (16) | −0.0007 (16) | 0.0031 (16) |
C34 | 0.0195 (18) | 0.032 (2) | 0.037 (2) | 0.0015 (15) | −0.0002 (16) | −0.0051 (17) |
C35 | 0.024 (2) | 0.052 (3) | 0.031 (2) | −0.0004 (18) | −0.0103 (17) | −0.0006 (18) |
C36 | 0.027 (2) | 0.045 (2) | 0.0219 (18) | −0.0029 (17) | −0.0061 (15) | 0.0048 (16) |
P2 | 0.0184 (4) | 0.0184 (4) | 0.0185 (4) | −0.0027 (3) | −0.0037 (3) | 0.0015 (3) |
C37 | 0.0213 (17) | 0.0187 (16) | 0.0205 (16) | −0.0020 (13) | −0.0055 (13) | 0.0034 (13) |
C38 | 0.0238 (18) | 0.0241 (18) | 0.0214 (17) | −0.0051 (14) | −0.0035 (14) | 0.0019 (14) |
C39 | 0.0257 (19) | 0.0282 (19) | 0.0235 (18) | −0.0009 (15) | −0.0014 (15) | −0.0025 (15) |
C40 | 0.034 (2) | 0.0217 (18) | 0.0283 (19) | −0.0027 (15) | −0.0093 (16) | −0.0033 (15) |
C41 | 0.0252 (19) | 0.0247 (19) | 0.034 (2) | −0.0077 (15) | −0.0081 (16) | −0.0024 (15) |
C42 | 0.0218 (18) | 0.0214 (18) | 0.0299 (19) | −0.0016 (14) | −0.0022 (15) | 0.0006 (14) |
C43 | 0.0218 (17) | 0.0157 (16) | 0.0209 (16) | −0.0021 (13) | −0.0035 (13) | −0.0014 (13) |
C44 | 0.032 (2) | 0.034 (2) | 0.0242 (19) | −0.0082 (16) | −0.0079 (16) | 0.0047 (15) |
C45 | 0.038 (2) | 0.035 (2) | 0.0238 (19) | −0.0090 (18) | −0.0050 (16) | 0.0091 (16) |
C46 | 0.029 (2) | 0.028 (2) | 0.0255 (19) | −0.0043 (16) | 0.0063 (15) | −0.0013 (15) |
C47 | 0.0194 (18) | 0.0239 (18) | 0.034 (2) | 0.0010 (14) | 0.0004 (15) | −0.0005 (15) |
C48 | 0.0216 (18) | 0.0203 (17) | 0.0275 (18) | −0.0011 (14) | −0.0034 (14) | 0.0031 (14) |
C49 | 0.0177 (16) | 0.0246 (17) | 0.0188 (16) | 0.0001 (13) | −0.0043 (13) | 0.0028 (13) |
C50 | 0.0213 (17) | 0.0249 (18) | 0.0222 (17) | −0.0040 (14) | −0.0025 (14) | 0.0030 (14) |
C51 | 0.0213 (18) | 0.0269 (19) | 0.0252 (18) | −0.0003 (14) | −0.0008 (14) | 0.0059 (14) |
C52 | 0.0267 (19) | 0.030 (2) | 0.0205 (17) | 0.0056 (15) | −0.0039 (14) | 0.0028 (14) |
C53 | 0.032 (2) | 0.0274 (19) | 0.0231 (18) | 0.0006 (16) | −0.0098 (15) | −0.0011 (15) |
C54 | 0.0280 (19) | 0.0205 (17) | 0.0245 (18) | −0.0016 (14) | −0.0083 (15) | 0.0021 (14) |
C55 | 0.0231 (18) | 0.0232 (17) | 0.0172 (16) | 0.0008 (14) | −0.0050 (14) | 0.0026 (13) |
C56 | 0.027 (2) | 0.029 (2) | 0.034 (2) | 0.0002 (16) | −0.0108 (16) | −0.0041 (16) |
C57 | 0.036 (2) | 0.029 (2) | 0.035 (2) | 0.0065 (17) | −0.0048 (18) | −0.0027 (17) |
C58 | 0.027 (2) | 0.036 (2) | 0.033 (2) | 0.0067 (17) | −0.0054 (16) | 0.0041 (17) |
C59 | 0.024 (2) | 0.042 (2) | 0.046 (2) | 0.0002 (18) | −0.0142 (18) | 0.0035 (19) |
C60 | 0.029 (2) | 0.0248 (19) | 0.038 (2) | −0.0028 (16) | −0.0120 (17) | −0.0010 (16) |
P3 | 0.0167 (4) | 0.0218 (4) | 0.0211 (4) | −0.0001 (3) | −0.0021 (3) | −0.0020 (3) |
C61 | 0.0230 (18) | 0.0232 (18) | 0.0208 (17) | 0.0008 (14) | −0.0024 (14) | −0.0027 (13) |
C62 | 0.028 (2) | 0.0260 (19) | 0.031 (2) | 0.0029 (15) | −0.0014 (16) | 0.0005 (15) |
C63 | 0.036 (2) | 0.026 (2) | 0.029 (2) | 0.0002 (16) | 0.0000 (17) | 0.0016 (15) |
C64 | 0.048 (3) | 0.024 (2) | 0.035 (2) | 0.0047 (18) | −0.0113 (19) | 0.0005 (16) |
C65 | 0.035 (2) | 0.027 (2) | 0.050 (3) | 0.0064 (17) | −0.015 (2) | 0.0005 (18) |
C66 | 0.0224 (19) | 0.029 (2) | 0.039 (2) | 0.0003 (15) | −0.0042 (16) | −0.0023 (16) |
C67 | 0.0181 (17) | 0.0205 (17) | 0.0234 (17) | 0.0012 (13) | −0.0006 (13) | −0.0027 (13) |
C68 | 0.037 (2) | 0.0258 (19) | 0.0270 (19) | 0.0028 (16) | −0.0074 (16) | −0.0008 (15) |
C69 | 0.042 (2) | 0.0252 (19) | 0.0248 (19) | −0.0015 (17) | 0.0004 (17) | −0.0007 (15) |
C70 | 0.026 (2) | 0.0207 (18) | 0.037 (2) | −0.0043 (15) | 0.0133 (16) | −0.0028 (15) |
C71 | 0.0167 (18) | 0.0261 (19) | 0.045 (2) | −0.0035 (15) | −0.0009 (16) | −0.0024 (17) |
C72 | 0.0203 (18) | 0.0209 (17) | 0.0301 (19) | −0.0014 (14) | −0.0032 (15) | −0.0014 (14) |
C73 | 0.0203 (18) | 0.032 (2) | 0.0257 (18) | −0.0037 (15) | −0.0067 (14) | 0.0042 (15) |
C74 | 0.022 (2) | 0.048 (3) | 0.031 (2) | −0.0009 (18) | −0.0030 (16) | 0.0020 (18) |
C75 | 0.020 (2) | 0.076 (4) | 0.042 (3) | −0.007 (2) | −0.0030 (18) | 0.012 (2) |
C76 | 0.037 (3) | 0.078 (4) | 0.047 (3) | −0.029 (3) | −0.014 (2) | 0.012 (3) |
C77 | 0.047 (3) | 0.051 (3) | 0.046 (3) | −0.021 (2) | −0.017 (2) | −0.001 (2) |
C78 | 0.035 (2) | 0.038 (2) | 0.035 (2) | −0.0127 (18) | −0.0103 (18) | −0.0016 (18) |
C79 | 0.0170 (17) | 0.0263 (18) | 0.0220 (17) | 0.0005 (14) | −0.0005 (13) | −0.0024 (14) |
C80 | 0.027 (2) | 0.0259 (19) | 0.0250 (18) | −0.0008 (15) | −0.0013 (15) | −0.0012 (15) |
C81 | 0.034 (2) | 0.039 (2) | 0.0198 (18) | −0.0012 (18) | −0.0014 (16) | −0.0002 (16) |
C82 | 0.0225 (19) | 0.047 (2) | 0.0207 (18) | −0.0040 (17) | 0.0012 (15) | −0.0097 (17) |
C83 | 0.0221 (19) | 0.035 (2) | 0.033 (2) | −0.0019 (16) | −0.0015 (16) | −0.0105 (17) |
C84 | 0.0210 (18) | 0.029 (2) | 0.032 (2) | −0.0003 (15) | −0.0044 (15) | −0.0039 (16) |
P4 | 0.0188 (4) | 0.0193 (4) | 0.0238 (4) | −0.0019 (3) | −0.0021 (3) | 0.0009 (3) |
C85 | 0.0233 (18) | 0.0226 (17) | 0.0202 (17) | −0.0035 (14) | −0.0053 (14) | 0.0024 (13) |
C86 | 0.035 (2) | 0.0250 (19) | 0.0191 (17) | 0.0040 (16) | −0.0075 (15) | 0.0012 (14) |
C87 | 0.049 (3) | 0.026 (2) | 0.028 (2) | 0.0056 (18) | −0.0053 (18) | 0.0007 (16) |
C88 | 0.060 (3) | 0.030 (2) | 0.024 (2) | −0.013 (2) | −0.0036 (19) | 0.0062 (16) |
C89 | 0.036 (2) | 0.033 (2) | 0.0232 (19) | −0.0082 (17) | −0.0005 (16) | 0.0010 (16) |
C90 | 0.030 (2) | 0.0237 (18) | 0.0259 (18) | −0.0021 (15) | −0.0073 (15) | 0.0004 (14) |
C91 | 0.0180 (17) | 0.0211 (17) | 0.0276 (18) | −0.0014 (13) | −0.0004 (14) | 0.0035 (14) |
C92 | 0.028 (2) | 0.033 (2) | 0.032 (2) | −0.0014 (16) | −0.0083 (16) | −0.0003 (16) |
C93 | 0.026 (2) | 0.041 (2) | 0.037 (2) | −0.0034 (17) | −0.0092 (17) | 0.0058 (18) |
C94 | 0.0205 (19) | 0.030 (2) | 0.044 (2) | −0.0006 (16) | −0.0007 (17) | 0.0073 (17) |
C95 | 0.028 (2) | 0.032 (2) | 0.038 (2) | −0.0032 (17) | 0.0020 (17) | −0.0039 (17) |
C96 | 0.0220 (18) | 0.029 (2) | 0.032 (2) | −0.0031 (15) | −0.0029 (15) | −0.0038 (16) |
C97 | 0.0201 (17) | 0.0225 (17) | 0.0229 (17) | 0.0011 (14) | −0.0016 (14) | 0.0009 (14) |
C98 | 0.029 (2) | 0.029 (2) | 0.028 (2) | −0.0036 (16) | −0.0002 (16) | 0.0031 (16) |
C99 | 0.044 (2) | 0.032 (2) | 0.0232 (19) | 0.0081 (18) | −0.0016 (17) | 0.0090 (16) |
C100 | 0.038 (2) | 0.039 (2) | 0.0226 (19) | 0.0071 (18) | −0.0086 (17) | 0.0012 (16) |
C101 | 0.028 (2) | 0.034 (2) | 0.029 (2) | −0.0010 (16) | −0.0095 (16) | −0.0012 (16) |
C102 | 0.0216 (18) | 0.0279 (19) | 0.0253 (18) | −0.0019 (15) | −0.0032 (14) | 0.0046 (15) |
C103 | 0.0204 (18) | 0.0222 (18) | 0.035 (2) | 0.0005 (14) | −0.0064 (15) | −0.0008 (15) |
C104 | 0.038 (2) | 0.026 (2) | 0.044 (2) | −0.0008 (17) | −0.0135 (19) | 0.0015 (17) |
C105 | 0.036 (2) | 0.023 (2) | 0.072 (3) | 0.0003 (17) | −0.025 (2) | −0.004 (2) |
C106 | 0.0187 (19) | 0.030 (2) | 0.077 (3) | 0.0024 (16) | −0.012 (2) | −0.019 (2) |
C107 | 0.024 (2) | 0.047 (3) | 0.050 (3) | −0.0085 (18) | 0.0059 (18) | −0.023 (2) |
C108 | 0.028 (2) | 0.031 (2) | 0.040 (2) | −0.0070 (17) | 0.0019 (17) | −0.0086 (17) |
Zn1—S1 | 2.3315 (10) | C50—C51 | 1.395 (5) |
Zn1—S5 | 2.3343 (10) | C50—H50 | 0.9500 |
Zn1—S6 | 2.3559 (10) | C51—C52 | 1.374 (5) |
Zn1—S2 | 2.3625 (9) | C51—H51 | 0.9500 |
S1—C1 | 1.742 (3) | C52—C53 | 1.389 (5) |
S2—C2 | 1.746 (4) | C52—H52 | 0.9500 |
C1—C2 | 1.358 (5) | C53—C54 | 1.376 (5) |
C1—S3 | 1.761 (4) | C53—H53 | 0.9500 |
C2—S4 | 1.759 (3) | C54—H54 | 0.9500 |
S3—C3 | 1.762 (4) | C55—C60 | 1.393 (5) |
S4—C3 | 1.766 (4) | C55—C56 | 1.399 (5) |
C3—O1 | 1.217 (4) | C56—C57 | 1.392 (5) |
S5—C4 | 1.749 (4) | C56—H56 | 0.9500 |
S6—C5 | 1.744 (4) | C57—C58 | 1.373 (6) |
C4—C5 | 1.355 (5) | C57—H57 | 0.9500 |
C4—S7 | 1.759 (4) | C58—C59 | 1.375 (6) |
C5—S8 | 1.766 (4) | C58—H58 | 0.9500 |
S7—C6 | 1.761 (4) | C59—C60 | 1.392 (5) |
S8—C6 | 1.771 (4) | C59—H59 | 0.9500 |
C6—O2 | 1.223 (5) | C60—H60 | 0.9500 |
Zn2—S13 | 2.3224 (10) | P3—C73 | 1.789 (4) |
Zn2—S9 | 2.3233 (10) | P3—C67 | 1.791 (3) |
Zn2—S10 | 2.3621 (9) | P3—C79 | 1.795 (4) |
Zn2—S14 | 2.3648 (10) | P3—C61 | 1.806 (4) |
S9—C7 | 1.743 (4) | C61—C66 | 1.390 (5) |
S10—C8 | 1.754 (4) | C61—C62 | 1.410 (5) |
C7—C8 | 1.345 (5) | C62—C63 | 1.390 (5) |
C7—S11 | 1.765 (4) | C62—H62 | 0.9500 |
C8—S12 | 1.757 (4) | C63—C64 | 1.375 (6) |
S11—C9 | 1.767 (4) | C63—H63 | 0.9500 |
S12—C9 | 1.766 (4) | C64—C65 | 1.391 (6) |
C9—O3 | 1.218 (5) | C64—H64 | 0.9500 |
S13—C10 | 1.747 (4) | C65—C66 | 1.391 (6) |
S14—C11 | 1.747 (4) | C65—H65 | 0.9500 |
C10—C11 | 1.344 (6) | C66—H66 | 0.9500 |
C10—S15 | 1.771 (4) | C67—C72 | 1.391 (5) |
C11—S16 | 1.764 (4) | C67—C68 | 1.406 (5) |
S15—C12 | 1.759 (5) | C68—C69 | 1.366 (5) |
S16—C12 | 1.772 (5) | C68—H68 | 0.9500 |
C12—O4 | 1.213 (5) | C69—C70 | 1.388 (6) |
P1—C13 | 1.795 (4) | C69—H69 | 0.9500 |
P1—C19 | 1.797 (3) | C70—C71 | 1.378 (6) |
P1—C31 | 1.801 (4) | C70—H70 | 0.9500 |
P1—C25 | 1.803 (3) | C71—C72 | 1.389 (5) |
C13—C14 | 1.398 (5) | C71—H71 | 0.9500 |
C13—C18 | 1.400 (5) | C72—H72 | 0.9500 |
C14—C15 | 1.395 (5) | C73—C74 | 1.398 (5) |
C14—H14 | 0.9500 | C73—C78 | 1.405 (5) |
C15—C16 | 1.382 (6) | C74—C75 | 1.384 (6) |
C15—H15 | 0.9500 | C74—H74 | 0.9500 |
C16—C17 | 1.373 (6) | C75—C76 | 1.397 (7) |
C16—H16 | 0.9500 | C75—H75 | 0.9500 |
C17—C18 | 1.386 (5) | C76—C77 | 1.382 (7) |
C17—H17 | 0.9500 | C76—H76 | 0.9500 |
C18—H18 | 0.9500 | C77—C78 | 1.387 (6) |
C19—C20 | 1.397 (5) | C77—H77 | 0.9500 |
C19—C24 | 1.402 (5) | C78—H78 | 0.9500 |
C20—C21 | 1.387 (5) | C79—C80 | 1.390 (5) |
C20—H20 | 0.9500 | C79—C84 | 1.391 (5) |
C21—C22 | 1.393 (6) | C80—C81 | 1.384 (5) |
C21—H21 | 0.9500 | C80—H80 | 0.9500 |
C22—C23 | 1.384 (5) | C81—C82 | 1.388 (6) |
C22—H22 | 0.9500 | C81—H81 | 0.9500 |
C23—C24 | 1.386 (5) | C82—C83 | 1.361 (6) |
C23—H23 | 0.9500 | C82—H82 | 0.9500 |
C24—H24 | 0.9500 | C83—C84 | 1.384 (5) |
C25—C30 | 1.390 (5) | C83—H83 | 0.9500 |
C25—C26 | 1.395 (5) | C84—H84 | 0.9500 |
C26—C27 | 1.383 (5) | P4—C91 | 1.793 (4) |
C26—H26 | 0.9500 | P4—C103 | 1.804 (4) |
C27—C28 | 1.376 (6) | P4—C85 | 1.804 (4) |
C27—H27 | 0.9500 | P4—C97 | 1.815 (4) |
C28—C29 | 1.379 (6) | C85—C90 | 1.397 (5) |
C28—H28 | 0.9500 | C85—C86 | 1.398 (5) |
C29—C30 | 1.396 (5) | C86—C87 | 1.380 (5) |
C29—H29 | 0.9500 | C86—H86 | 0.9500 |
C30—H30 | 0.9500 | C87—C88 | 1.405 (6) |
C31—C36 | 1.398 (5) | C87—H87 | 0.9500 |
C31—C32 | 1.401 (5) | C88—C89 | 1.378 (6) |
C32—C33 | 1.381 (5) | C88—H88 | 0.9500 |
C32—H32 | 0.9500 | C89—C90 | 1.383 (5) |
C33—C34 | 1.379 (6) | C89—H89 | 0.9500 |
C33—H33 | 0.9500 | C90—H90 | 0.9500 |
C34—C35 | 1.390 (6) | C91—C96 | 1.394 (5) |
C34—H34 | 0.9500 | C91—C92 | 1.400 (5) |
C35—C36 | 1.388 (5) | C92—C93 | 1.393 (5) |
C35—H35 | 0.9500 | C92—H92 | 0.9500 |
C36—H36 | 0.9500 | C93—C94 | 1.393 (6) |
P2—C43 | 1.795 (3) | C93—H93 | 0.9500 |
P2—C49 | 1.796 (3) | C94—C95 | 1.382 (6) |
P2—C55 | 1.803 (4) | C94—H94 | 0.9500 |
P2—C37 | 1.804 (3) | C95—C96 | 1.391 (5) |
C37—C38 | 1.392 (5) | C95—H95 | 0.9500 |
C37—C42 | 1.403 (5) | C96—H96 | 0.9500 |
C38—C39 | 1.387 (5) | C97—C102 | 1.393 (5) |
C38—H38 | 0.9500 | C97—C98 | 1.405 (5) |
C39—C40 | 1.384 (5) | C98—C99 | 1.382 (6) |
C39—H39 | 0.9500 | C98—H98 | 0.9500 |
C40—C41 | 1.384 (5) | C99—C100 | 1.383 (6) |
C40—H40 | 0.9500 | C99—H99 | 0.9500 |
C41—C42 | 1.388 (5) | C100—C101 | 1.383 (5) |
C41—H41 | 0.9500 | C100—H100 | 0.9500 |
C42—H42 | 0.9500 | C101—C102 | 1.388 (5) |
C43—C48 | 1.393 (5) | C101—H101 | 0.9500 |
C43—C44 | 1.394 (5) | C102—H102 | 0.9500 |
C44—C45 | 1.387 (5) | C103—C108 | 1.394 (5) |
C44—H44 | 0.9500 | C103—C104 | 1.402 (5) |
C45—C46 | 1.394 (6) | C104—C105 | 1.393 (6) |
C45—H45 | 0.9500 | C104—H104 | 0.9500 |
C46—C47 | 1.384 (5) | C105—C106 | 1.395 (7) |
C46—H46 | 0.9500 | C105—H105 | 0.9500 |
C47—C48 | 1.392 (5) | C106—C107 | 1.378 (7) |
C47—H47 | 0.9500 | C106—H106 | 0.9500 |
C48—H48 | 0.9500 | C107—C108 | 1.407 (6) |
C49—C50 | 1.395 (5) | C107—H107 | 0.9500 |
C49—C54 | 1.404 (5) | C108—H108 | 0.9500 |
S1—Zn1—S5 | 113.00 (4) | C49—C50—H50 | 120.1 |
S1—Zn1—S6 | 122.24 (4) | C51—C50—H50 | 120.1 |
S5—Zn1—S6 | 94.14 (3) | C52—C51—C50 | 120.0 (3) |
S1—Zn1—S2 | 95.05 (3) | C52—C51—H51 | 120.0 |
S5—Zn1—S2 | 119.41 (4) | C50—C51—H51 | 120.0 |
S6—Zn1—S2 | 115.03 (3) | C51—C52—C53 | 120.6 (3) |
C1—S1—Zn1 | 95.57 (12) | C51—C52—H52 | 119.7 |
C2—S2—Zn1 | 94.71 (12) | C53—C52—H52 | 119.7 |
C2—C1—S1 | 127.0 (3) | C54—C53—C52 | 120.1 (3) |
C2—C1—S3 | 117.1 (3) | C54—C53—H53 | 120.0 |
S1—C1—S3 | 115.9 (2) | C52—C53—H53 | 120.0 |
C1—C2—S2 | 127.2 (3) | C53—C54—C49 | 120.1 (3) |
C1—C2—S4 | 115.6 (3) | C53—C54—H54 | 119.9 |
S2—C2—S4 | 117.1 (2) | C49—C54—H54 | 119.9 |
C1—S3—C3 | 97.45 (17) | C60—C55—C56 | 119.3 (3) |
C2—S4—C3 | 98.13 (17) | C60—C55—P2 | 124.4 (3) |
O1—C3—S3 | 123.8 (3) | C56—C55—P2 | 116.2 (3) |
O1—C3—S4 | 124.5 (3) | C57—C56—C55 | 120.1 (4) |
S3—C3—S4 | 111.7 (2) | C57—C56—H56 | 120.0 |
C4—S5—Zn1 | 94.97 (12) | C55—C56—H56 | 120.0 |
C5—S6—Zn1 | 94.54 (12) | C58—C57—C56 | 119.6 (4) |
C5—C4—S5 | 126.2 (3) | C58—C57—H57 | 120.2 |
C5—C4—S7 | 116.5 (3) | C56—C57—H57 | 120.2 |
S5—C4—S7 | 117.3 (2) | C57—C58—C59 | 121.1 (4) |
C4—C5—S6 | 126.8 (3) | C57—C58—H58 | 119.4 |
C4—C5—S8 | 116.3 (3) | C59—C58—H58 | 119.4 |
S6—C5—S8 | 116.9 (2) | C58—C59—C60 | 119.9 (4) |
C4—S7—C6 | 98.04 (18) | C58—C59—H59 | 120.1 |
C5—S8—C6 | 97.68 (18) | C60—C59—H59 | 120.1 |
O2—C6—S7 | 124.3 (3) | C59—C60—C55 | 119.9 (4) |
O2—C6—S8 | 124.2 (3) | C59—C60—H60 | 120.1 |
S7—C6—S8 | 111.5 (2) | C55—C60—H60 | 120.1 |
S13—Zn2—S9 | 116.39 (4) | C73—P3—C67 | 110.24 (17) |
S13—Zn2—S10 | 118.00 (4) | C73—P3—C79 | 108.10 (17) |
S9—Zn2—S10 | 95.71 (3) | C67—P3—C79 | 110.85 (16) |
S13—Zn2—S14 | 94.80 (4) | C73—P3—C61 | 112.46 (17) |
S9—Zn2—S14 | 120.49 (4) | C67—P3—C61 | 104.38 (16) |
S10—Zn2—S14 | 113.19 (4) | C79—P3—C61 | 110.81 (16) |
C7—S9—Zn2 | 95.06 (12) | C66—C61—C62 | 120.2 (3) |
C8—S10—Zn2 | 94.19 (12) | C66—C61—P3 | 123.2 (3) |
C8—C7—S9 | 127.8 (3) | C62—C61—P3 | 116.6 (3) |
C8—C7—S11 | 116.5 (3) | C63—C62—C61 | 119.6 (4) |
S9—C7—S11 | 115.7 (2) | C63—C62—H62 | 120.2 |
C7—C8—S10 | 127.2 (3) | C61—C62—H62 | 120.2 |
C7—C8—S12 | 116.7 (3) | C64—C63—C62 | 120.3 (4) |
S10—C8—S12 | 116.1 (2) | C64—C63—H63 | 119.9 |
C7—S11—C9 | 97.51 (18) | C62—C63—H63 | 119.9 |
C8—S12—C9 | 97.70 (18) | C63—C64—C65 | 120.1 (4) |
O3—C9—S12 | 125.0 (3) | C63—C64—H64 | 119.9 |
O3—C9—S11 | 123.3 (3) | C65—C64—H64 | 119.9 |
S12—C9—S11 | 111.6 (2) | C64—C65—C66 | 120.9 (4) |
C10—S13—Zn2 | 94.19 (14) | C64—C65—H65 | 119.6 |
C11—S14—Zn2 | 93.30 (13) | C66—C65—H65 | 119.6 |
C11—C10—S13 | 126.7 (3) | C61—C66—C65 | 119.0 (4) |
C11—C10—S15 | 116.8 (3) | C61—C66—H66 | 120.5 |
S13—C10—S15 | 116.4 (2) | C65—C66—H66 | 120.5 |
C10—C11—S14 | 127.4 (3) | C72—C67—C68 | 120.2 (3) |
C10—C11—S16 | 116.0 (3) | C72—C67—P3 | 122.3 (3) |
S14—C11—S16 | 116.6 (2) | C68—C67—P3 | 117.0 (3) |
C12—S15—C10 | 97.6 (2) | C69—C68—C67 | 119.9 (4) |
C11—S16—C12 | 98.0 (2) | C69—C68—H68 | 120.0 |
O4—C12—S15 | 124.8 (4) | C67—C68—H68 | 120.0 |
O4—C12—S16 | 123.7 (4) | C68—C69—C70 | 120.3 (4) |
S15—C12—S16 | 111.5 (2) | C68—C69—H69 | 119.8 |
C13—P1—C19 | 111.02 (16) | C70—C69—H69 | 119.8 |
C13—P1—C31 | 111.77 (16) | C71—C70—C69 | 119.8 (3) |
C19—P1—C31 | 108.55 (16) | C71—C70—H70 | 120.1 |
C13—P1—C25 | 108.41 (16) | C69—C70—H70 | 120.1 |
C19—P1—C25 | 107.20 (16) | C70—C71—C72 | 121.1 (4) |
C31—P1—C25 | 109.78 (16) | C70—C71—H71 | 119.4 |
C14—C13—C18 | 119.9 (3) | C72—C71—H71 | 119.4 |
C14—C13—P1 | 119.0 (3) | C71—C72—C67 | 118.6 (3) |
C18—C13—P1 | 121.0 (3) | C71—C72—H72 | 120.7 |
C15—C14—C13 | 119.6 (4) | C67—C72—H72 | 120.7 |
C15—C14—H14 | 120.2 | C74—C73—C78 | 120.2 (4) |
C13—C14—H14 | 120.2 | C74—C73—P3 | 119.3 (3) |
C16—C15—C14 | 120.0 (4) | C78—C73—P3 | 120.5 (3) |
C16—C15—H15 | 120.0 | C75—C74—C73 | 119.7 (4) |
C14—C15—H15 | 120.0 | C75—C74—H74 | 120.2 |
C17—C16—C15 | 120.3 (4) | C73—C74—H74 | 120.2 |
C17—C16—H16 | 119.9 | C74—C75—C76 | 119.9 (4) |
C15—C16—H16 | 119.9 | C74—C75—H75 | 120.0 |
C16—C17—C18 | 121.1 (4) | C76—C75—H75 | 120.0 |
C16—C17—H17 | 119.4 | C77—C76—C75 | 120.5 (4) |
C18—C17—H17 | 119.4 | C77—C76—H76 | 119.8 |
C17—C18—C13 | 119.1 (4) | C75—C76—H76 | 119.8 |
C17—C18—H18 | 120.5 | C76—C77—C78 | 120.3 (5) |
C13—C18—H18 | 120.5 | C76—C77—H77 | 119.8 |
C20—C19—C24 | 119.7 (3) | C78—C77—H77 | 119.8 |
C20—C19—P1 | 120.5 (3) | C77—C78—C73 | 119.4 (4) |
C24—C19—P1 | 119.8 (3) | C77—C78—H78 | 120.3 |
C21—C20—C19 | 119.3 (3) | C73—C78—H78 | 120.3 |
C21—C20—H20 | 120.3 | C80—C79—C84 | 120.6 (3) |
C19—C20—H20 | 120.3 | C80—C79—P3 | 118.0 (3) |
C20—C21—C22 | 120.6 (4) | C84—C79—P3 | 121.4 (3) |
C20—C21—H21 | 119.7 | C81—C80—C79 | 119.1 (4) |
C22—C21—H21 | 119.7 | C81—C80—H80 | 120.5 |
C23—C22—C21 | 120.3 (3) | C79—C80—H80 | 120.5 |
C23—C22—H22 | 119.8 | C80—C81—C82 | 120.0 (4) |
C21—C22—H22 | 119.8 | C80—C81—H81 | 120.0 |
C22—C23—C24 | 119.5 (4) | C82—C81—H81 | 120.0 |
C22—C23—H23 | 120.2 | C83—C82—C81 | 120.5 (4) |
C24—C23—H23 | 120.2 | C83—C82—H82 | 119.7 |
C23—C24—C19 | 120.5 (3) | C81—C82—H82 | 119.7 |
C23—C24—H24 | 119.7 | C82—C83—C84 | 120.6 (4) |
C19—C24—H24 | 119.7 | C82—C83—H83 | 119.7 |
C30—C25—C26 | 120.4 (3) | C84—C83—H83 | 119.7 |
C30—C25—P1 | 121.0 (3) | C83—C84—C79 | 119.2 (4) |
C26—C25—P1 | 118.1 (3) | C83—C84—H84 | 120.4 |
C27—C26—C25 | 119.9 (4) | C79—C84—H84 | 120.4 |
C27—C26—H26 | 120.0 | C91—P4—C103 | 108.77 (17) |
C25—C26—H26 | 120.0 | C91—P4—C85 | 110.11 (16) |
C28—C27—C26 | 119.9 (4) | C103—P4—C85 | 110.61 (17) |
C28—C27—H27 | 120.0 | C91—P4—C97 | 108.09 (17) |
C26—C27—H27 | 120.0 | C103—P4—C97 | 112.15 (17) |
C27—C28—C29 | 120.4 (4) | C85—P4—C97 | 107.07 (16) |
C27—C28—H28 | 119.8 | C90—C85—C86 | 120.5 (3) |
C29—C28—H28 | 119.8 | C90—C85—P4 | 119.6 (3) |
C28—C29—C30 | 120.6 (4) | C86—C85—P4 | 119.5 (3) |
C28—C29—H29 | 119.7 | C87—C86—C85 | 119.1 (4) |
C30—C29—H29 | 119.7 | C87—C86—H86 | 120.5 |
C25—C30—C29 | 118.6 (4) | C85—C86—H86 | 120.5 |
C25—C30—H30 | 120.7 | C86—C87—C88 | 120.2 (4) |
C29—C30—H30 | 120.7 | C86—C87—H87 | 119.9 |
C36—C31—C32 | 119.2 (3) | C88—C87—H87 | 119.9 |
C36—C31—P1 | 120.0 (3) | C89—C88—C87 | 120.5 (4) |
C32—C31—P1 | 120.7 (3) | C89—C88—H88 | 119.8 |
C33—C32—C31 | 120.7 (3) | C87—C88—H88 | 119.8 |
C33—C32—H32 | 119.7 | C88—C89—C90 | 119.8 (4) |
C31—C32—H32 | 119.7 | C88—C89—H89 | 120.1 |
C34—C33—C32 | 119.8 (4) | C90—C89—H89 | 120.1 |
C34—C33—H33 | 120.1 | C89—C90—C85 | 120.0 (4) |
C32—C33—H33 | 120.1 | C89—C90—H90 | 120.0 |
C33—C34—C35 | 120.3 (4) | C85—C90—H90 | 120.0 |
C33—C34—H34 | 119.8 | C96—C91—C92 | 120.0 (3) |
C35—C34—H34 | 119.8 | C96—C91—P4 | 120.9 (3) |
C36—C35—C34 | 120.4 (4) | C92—C91—P4 | 119.0 (3) |
C36—C35—H35 | 119.8 | C93—C92—C91 | 119.6 (4) |
C34—C35—H35 | 119.8 | C93—C92—H92 | 120.2 |
C35—C36—C31 | 119.5 (4) | C91—C92—H92 | 120.2 |
C35—C36—H36 | 120.2 | C92—C93—C94 | 120.1 (4) |
C31—C36—H36 | 120.2 | C92—C93—H93 | 119.9 |
C43—P2—C49 | 110.68 (16) | C94—C93—H93 | 119.9 |
C43—P2—C55 | 107.35 (16) | C95—C94—C93 | 120.0 (4) |
C49—P2—C55 | 110.41 (16) | C95—C94—H94 | 120.0 |
C43—P2—C37 | 106.27 (15) | C93—C94—H94 | 120.0 |
C49—P2—C37 | 110.54 (16) | C94—C95—C96 | 120.5 (4) |
C55—P2—C37 | 111.47 (16) | C94—C95—H95 | 119.8 |
C38—C37—C42 | 120.2 (3) | C96—C95—H95 | 119.8 |
C38—C37—P2 | 118.9 (3) | C95—C96—C91 | 119.8 (4) |
C42—C37—P2 | 120.9 (3) | C95—C96—H96 | 120.1 |
C39—C38—C37 | 119.6 (3) | C91—C96—H96 | 120.1 |
C39—C38—H38 | 120.2 | C102—C97—C98 | 120.1 (3) |
C37—C38—H38 | 120.2 | C102—C97—P4 | 120.2 (3) |
C40—C39—C38 | 120.5 (3) | C98—C97—P4 | 119.7 (3) |
C40—C39—H39 | 119.8 | C99—C98—C97 | 119.0 (4) |
C38—C39—H39 | 119.8 | C99—C98—H98 | 120.5 |
C41—C40—C39 | 119.9 (3) | C97—C98—H98 | 120.5 |
C41—C40—H40 | 120.1 | C98—C99—C100 | 121.1 (4) |
C39—C40—H40 | 120.1 | C98—C99—H99 | 119.5 |
C40—C41—C42 | 120.8 (3) | C100—C99—H99 | 119.5 |
C40—C41—H41 | 119.6 | C101—C100—C99 | 119.8 (4) |
C42—C41—H41 | 119.6 | C101—C100—H100 | 120.1 |
C41—C42—C37 | 119.1 (3) | C99—C100—H100 | 120.1 |
C41—C42—H42 | 120.5 | C100—C101—C102 | 120.4 (4) |
C37—C42—H42 | 120.5 | C100—C101—H101 | 119.8 |
C48—C43—C44 | 120.8 (3) | C102—C101—H101 | 119.8 |
C48—C43—P2 | 121.6 (3) | C101—C102—C97 | 119.7 (3) |
C44—C43—P2 | 117.1 (3) | C101—C102—H102 | 120.2 |
C45—C44—C43 | 119.6 (4) | C97—C102—H102 | 120.2 |
C45—C44—H44 | 120.2 | C108—C103—C104 | 120.1 (4) |
C43—C44—H44 | 120.2 | C108—C103—P4 | 121.4 (3) |
C44—C45—C46 | 119.8 (4) | C104—C103—P4 | 118.5 (3) |
C44—C45—H45 | 120.1 | C105—C104—C103 | 119.9 (4) |
C46—C45—H45 | 120.1 | C105—C104—H104 | 120.1 |
C47—C46—C45 | 120.4 (3) | C103—C104—H104 | 120.1 |
C47—C46—H46 | 119.8 | C104—C105—C106 | 119.8 (4) |
C45—C46—H46 | 119.8 | C104—C105—H105 | 120.1 |
C46—C47—C48 | 120.3 (4) | C106—C105—H105 | 120.1 |
C46—C47—H47 | 119.8 | C107—C106—C105 | 120.6 (4) |
C48—C47—H47 | 119.8 | C107—C106—H106 | 119.7 |
C47—C48—C43 | 119.1 (3) | C105—C106—H106 | 119.7 |
C47—C48—H48 | 120.5 | C106—C107—C108 | 120.2 (4) |
C43—C48—H48 | 120.5 | C106—C107—H107 | 119.9 |
C50—C49—C54 | 119.3 (3) | C108—C107—H107 | 119.9 |
C50—C49—P2 | 120.4 (3) | C103—C108—C107 | 119.4 (4) |
C54—C49—P2 | 120.3 (3) | C103—C108—H108 | 120.3 |
C49—C50—C51 | 119.8 (3) | C107—C108—H108 | 120.3 |
Anion 1 | Anion 2 | |||
Ligand 1 | Ligand 2 | Ligand 3 | Ligand 4 | |
Zn1—S1 | 2.3315 (10) | 2.3343 (10) | 2.3233 (10) | 2.3224 (10) |
Zn1—S2 | 2.3625 (9) | 2.3559 (10) | 2.3621 (10) | 2.3648 (10) |
S1—C1 | 1.742 (3) | 1.749 (4) | 1.743 (4) | 1.747 (4) |
C1—S3 | 1.761 (4) | 1.759 (4) | 1.765 (4) | 1.771 (4) |
S3—C3 | 1.762 (4) | 1.761 (4) | 1.767 (4) | 1.759 (5) |
C3—S4 | 1.766 (4) | 1.771 (4) | 1.766 (4) | 1.772 (5) |
S4—C2 | 1.759 (3) | 1.766 (4) | 1.757 (4) | 1.764 (4) |
C2—S2 | 1.746 (4) | 1.744 (4) | 1.754 (4) | 1.747 (4) |
C1—C2 | 1.358 (5) | 1.355 (5) | 1.345 (5) | 1.344 (6) |
C3—O1 | 1.217 (4) | 1.223 (5) | 1.218 (5) | 1.213 (5) |
S1—Zn1—S5 | 113.00 (4) | 116.39 (4) | ||
S1—Zn1—S6 | 122.24 (4) | 120.49 (4) | ||
S2—Zn1—S5 | 119.41 (4) | 118.00 (4) | ||
S2—Zn1—S6 | 115.03 (3) | 113.19 (4) | ||
S1—Zn1—S2 | 95.05 (3) | 94.14 (3) | 95.71 (3) | 94.80 (4) |
Zn1—S1—C1 | 95.57 (12) | 94.97 (12) | 95.06 (12) | 94.19 (14) |
Zn1—S2—C2 | 94.71 (12) | 94.54 (12) | 94.19 (12) | 93.30 (13) |
S1—C1—S3 | 115.9 (2) | 117.3 (2) | 115.7 (2) | 116.4 (2) |
S1—C1—C2 | 127.0 (3) | 126.2 (3) | 127.8 (3) | 126.7 (3) |
S3—C1—C2 | 117.1 (3) | 116.5 (3) | 116.5 (3) | 116.8 (3) |
C1—S3—C3 | 97.45 (17) | 98.04 (18) | 97.51 (18) | 97.6 (2) |
S3—C3—S4 | 111.7 (2) | 111.5 (2) | 111.6 (2) | 111.5 (2) |
S3—C3—O1 | 123.8 (3) | 124.3 (3) | 123.3 (3) | 124.8 (4) |
S4—C3—O1 | 124.5 (3) | 124.2 (3) | 125.0 (3) | 123.7 (4) |
C3—S4—C2 | 98.13 (17) | 97.68 (18) | 97.70 (18) | 98.0 (2) |
S4—C2—S2 | 117.1 (2) | 116.9 (2) | 116.1 (2) | 116.6 (2) |
S4—C2—C1 | 115.6 (3) | 116.3 (3) | 116.7 (3) | 116.0 (3) |
S2—C2—C1 | 127.2 (3) | 126.8 (3) | 127.2 (3) | 127.4 (3) |
Znoopa | -0.2291 (14) | -0.5439 (14) | 0.0576 (14) | -0.5703 (14) |
C3oop | -0.082 (4) | -0.045 (4) | -0.009 (4) | -0.017 (4) |
O1oop | -0.136 (3) | -0.117 (3) | -0.007 (3) | -0.033 (4) |
IPb | 83.78 (3) | 87.27 (4) | ||
O1—Zn1—O2 | 164.06 (4) | 161.93 (4) |
Notes: (a) oop denotes values corresponding to the displacements of the atoms so designated from the ligand planes as defined in the text (b) IP is the angle between the ligand planes. |
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