metal-organic compounds
The structure of the title compound, [Zn(C92H60N4)(C2H3N)]·C2H3N, shows relatively small saddle-type distortion with ruffling, compared to other dodecaphenylporphyrin complexes.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804016447/br6154sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804016447/br6154Isup2.hkl |
CCDC reference: 248727
Key indicators
- Single-crystal X-ray study
- T = 183 K
- Mean (C-C) = 0.004 Å
- R factor = 0.054
- wR factor = 0.165
- Data-to-parameter ratio = 16.8
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.82 Ratio PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.08 Ratio
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.75 mm PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT213_ALERT_2_C Atom C48 has ADP max/min Ratio ............. 3.30 prolat PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C48 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C95 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17 ZN1 -N5 -C93 -C94 91.00 50.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 24 N1 -ZN1 -N5 -C93 124.00 28.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 N2 -ZN1 -N5 -C93 -145.00 28.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 54 N3 -ZN1 -N5 -C93 -55.00 28.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 69 N4 -ZN1 -N5 -C93 34.00 28.00 1.555 1.555 1.555 1.555
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: TEXSAN (Molecular Structure Corporation and Rigaku, 2000); program(s) used to solve structure: PATTY in DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: TEXSAN (Molecular Structure Corporation, 1999); software used to prepare material for publication: TEXSAN (Molecular Structure Corporation, 1999).
(I) top
Crystal data top
[Zn(C92H60N4)(C2H3N)]·C2H3N | V = 3485.3 (5) Å3 |
Mr = 1369.00 | Z = 2 |
Triclinic, P1 | Dx = 1.304 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.7107 Å |
a = 11.4472 (7) Å | Cell parameters from 8989 reflections |
b = 18.136 (2) Å | θ = 3.1–27.5° |
c = 19.063 (2) Å | µ = 0.41 mm−1 |
α = 117.072 (3)° | T = 183 K |
β = 96.767 (2)° | Block, green |
γ = 91.495 (3)° | 0.75 × 0.18 × 0.09 mm |
Data collection top
Rigaku/MSC Mercury CCD diffractometer | 11469 reflections with F2 > 2σ(F2) |
Detector resolution: 14.62 pixels mm-1 | Rint = 0.046 |
ω scans | θmax = 27.5° |
Absorption correction: numerical (CrystalClear; Rigaku, 2000) | h = −14→10 |
Tmin = 0.966, Tmax = 0.990 | k = −21→23 |
27953 measured reflections | l = −24→24 |
15607 independent reflections |
Refinement top
Refinement on F2 | H-atom parameters not refined |
R[F2 > 2σ(F2)] = 0.054 | w = 1/[σ2(Fo2) + (0.092[Max(Fo2,0) + 2Fc2]/3)2] |
wR(F2) = 0.165 | (Δ/σ)max = 0.001 |
S = 1.00 | Δρmax = 0.89 e Å−3 |
15590 reflections | Δρmin = −0.62 e Å−3 |
928 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.12485 (2) | 0.46239 (2) | 0.27473 (2) | 0.01930 (7) | |
N1 | 0.0737 (2) | 0.5758 (1) | 0.3458 (1) | 0.0206 (5) | |
N2 | 0.0082 (2) | 0.4575 (1) | 0.1784 (1) | 0.0198 (5) | |
N3 | 0.1448 (2) | 0.3398 (1) | 0.2084 (1) | 0.0196 (5) | |
N4 | 0.2045 (2) | 0.4559 (1) | 0.3763 (1) | 0.0195 (5) | |
N5 | 0.2827 (2) | 0.5121 (2) | 0.2488 (1) | 0.0331 (6) | |
N6 | 0.4947 (5) | 0.0979 (3) | 0.6274 (3) | 0.114 (2) | |
C1 | 0.1081 (2) | 0.6226 (1) | 0.4264 (1) | 0.0198 (6) | |
C2 | 0.0916 (2) | 0.7095 (1) | 0.4492 (1) | 0.0221 (6) | |
C3 | 0.0489 (2) | 0.7129 (2) | 0.3806 (1) | 0.0234 (6) | |
C4 | 0.0307 (2) | 0.6280 (1) | 0.3173 (1) | 0.0221 (6) | |
C5 | −0.0336 (2) | 0.6043 (1) | 0.2410 (1) | 0.0204 (6) | |
C6 | −0.0468 (2) | 0.5233 (1) | 0.1768 (1) | 0.0206 (6) | |
C7 | −0.1279 (2) | 0.4932 (2) | 0.1022 (1) | 0.0220 (6) | |
C8 | −0.1260 (2) | 0.4087 (2) | 0.0629 (1) | 0.0231 (6) | |
C9 | −0.0367 (2) | 0.3869 (1) | 0.1100 (1) | 0.0203 (6) | |
C10 | 0.0056 (2) | 0.3082 (1) | 0.0876 (1) | 0.0205 (6) | |
C11 | 0.1011 (2) | 0.2908 (1) | 0.1298 (1) | 0.0206 (6) | |
C12 | 0.1675 (2) | 0.2178 (1) | 0.0974 (1) | 0.0220 (6) | |
C13 | 0.2498 (2) | 0.2246 (1) | 0.1584 (1) | 0.0224 (6) | |
C14 | 0.2289 (2) | 0.2983 (1) | 0.2294 (1) | 0.0204 (6) | |
C15 | 0.2750 (2) | 0.3168 (1) | 0.3080 (1) | 0.0204 (6) | |
C16 | 0.2618 (2) | 0.3903 (1) | 0.3771 (1) | 0.0198 (6) | |
C17 | 0.3012 (2) | 0.4085 (1) | 0.4593 (1) | 0.0211 (6) | |
C18 | 0.2649 (2) | 0.4844 (1) | 0.5073 (1) | 0.0200 (6) | |
C19 | 0.2041 (2) | 0.5141 (1) | 0.4546 (1) | 0.0192 (6) | |
C20 | 0.1563 (2) | 0.5912 (1) | 0.4781 (1) | 0.0193 (6) | |
C21 | 0.1270 (2) | 0.7868 (2) | 0.5252 (1) | 0.0244 (6) | |
C22 | 0.2334 (2) | 0.8322 (2) | 0.5365 (2) | 0.0314 (7) | |
C23 | 0.2630 (3) | 0.9093 (2) | 0.6025 (2) | 0.0387 (8) | |
C24 | 0.1872 (3) | 0.9417 (2) | 0.6583 (2) | 0.0427 (8) | |
C25 | 0.0819 (3) | 0.8966 (2) | 0.6482 (2) | 0.0410 (8) | |
C26 | 0.0507 (2) | 0.8198 (2) | 0.5816 (2) | 0.0300 (7) | |
C27 | 0.0511 (2) | 0.7910 (2) | 0.3737 (1) | 0.0256 (6) | |
C28 | 0.1429 (3) | 0.8080 (2) | 0.3404 (2) | 0.0363 (8) | |
C29 | 0.1554 (3) | 0.8825 (2) | 0.3360 (2) | 0.0464 (10) | |
C30 | 0.0748 (3) | 0.9401 (2) | 0.3658 (2) | 0.050 (1) | |
C31 | −0.0154 (3) | 0.9253 (2) | 0.3998 (2) | 0.0438 (9) | |
C32 | −0.0275 (3) | 0.8510 (2) | 0.4048 (2) | 0.0335 (7) | |
C33 | −0.1115 (2) | 0.6675 (1) | 0.2360 (1) | 0.0218 (6) | |
C34 | −0.0860 (2) | 0.7146 (2) | 0.1981 (2) | 0.0278 (7) | |
C35 | −0.1604 (3) | 0.7734 (2) | 0.1970 (2) | 0.0335 (8) | |
C36 | −0.2610 (3) | 0.7849 (2) | 0.2329 (2) | 0.0359 (8) | |
C37 | −0.2872 (2) | 0.7383 (2) | 0.2708 (2) | 0.0332 (7) | |
C38 | −0.2122 (2) | 0.6804 (2) | 0.2731 (2) | 0.0277 (7) | |
C39 | −0.2036 (2) | 0.5389 (2) | 0.0688 (1) | 0.0224 (6) | |
C40 | −0.1630 (2) | 0.5648 (2) | 0.0161 (2) | 0.0300 (7) | |
C41 | −0.2366 (3) | 0.5999 (2) | −0.0209 (2) | 0.0381 (8) | |
C42 | −0.3524 (3) | 0.6107 (2) | −0.0055 (2) | 0.0398 (8) | |
C43 | −0.3940 (2) | 0.5855 (2) | 0.0459 (2) | 0.0388 (8) | |
C44 | −0.3202 (2) | 0.5495 (2) | 0.0824 (2) | 0.0307 (7) | |
C45 | −0.2068 (2) | 0.3554 (2) | −0.0121 (2) | 0.0325 (7) | |
C46 | −0.1952 (3) | 0.3601 (2) | −0.0817 (2) | 0.0472 (9) | |
C47 | −0.2749 (5) | 0.3126 (3) | −0.1510 (2) | 0.073 (1) | |
C48 | −0.3656 (5) | 0.2612 (3) | −0.1499 (3) | 0.091 (1) | |
C49 | −0.3787 (3) | 0.2571 (2) | −0.0811 (3) | 0.076 (1) | |
C50 | −0.2990 (3) | 0.3046 (2) | −0.0114 (2) | 0.0479 (9) | |
C51 | −0.0551 (2) | 0.2348 (1) | 0.0149 (1) | 0.0234 (6) | |
C52 | −0.0388 (2) | 0.2190 (2) | −0.0615 (2) | 0.0280 (7) | |
C53 | −0.0964 (3) | 0.1486 (2) | −0.1267 (2) | 0.0381 (8) | |
C54 | −0.1699 (3) | 0.0947 (2) | −0.1163 (2) | 0.0456 (9) | |
C55 | −0.1861 (3) | 0.1089 (2) | −0.0405 (2) | 0.0440 (9) | |
C56 | −0.1285 (3) | 0.1792 (2) | 0.0251 (2) | 0.0325 (7) | |
C57 | 0.1677 (2) | 0.1507 (2) | 0.0147 (1) | 0.0250 (6) | |
C58 | 0.2388 (3) | 0.1608 (2) | −0.0345 (2) | 0.0344 (8) | |
C59 | 0.2511 (3) | 0.0953 (2) | −0.1070 (2) | 0.0418 (9) | |
C60 | 0.1914 (3) | 0.0181 (2) | −0.1319 (2) | 0.0448 (9) | |
C61 | 0.1206 (3) | 0.0075 (2) | −0.0835 (2) | 0.0460 (9) | |
C62 | 0.1095 (3) | 0.0732 (2) | −0.0102 (2) | 0.0381 (8) | |
C63 | 0.3532 (2) | 0.1741 (2) | 0.1449 (1) | 0.0266 (6) | |
C64 | 0.4566 (3) | 0.2062 (2) | 0.1333 (2) | 0.0372 (8) | |
C65 | 0.5523 (3) | 0.1595 (3) | 0.1130 (2) | 0.053 (1) | |
C66 | 0.5461 (3) | 0.0803 (2) | 0.1047 (2) | 0.057 (1) | |
C67 | 0.4452 (3) | 0.0476 (2) | 0.1161 (2) | 0.0523 (10) | |
C68 | 0.3477 (3) | 0.0941 (2) | 0.1359 (2) | 0.0389 (8) | |
C69 | 0.3206 (2) | 0.2444 (1) | 0.3176 (1) | 0.0223 (6) | |
C70 | 0.4400 (2) | 0.2338 (2) | 0.3282 (2) | 0.0283 (7) | |
C71 | 0.4764 (3) | 0.1645 (2) | 0.3349 (2) | 0.0365 (8) | |
C72 | 0.3941 (3) | 0.1054 (2) | 0.3313 (2) | 0.0402 (8) | |
C73 | 0.2749 (3) | 0.1153 (2) | 0.3204 (2) | 0.0384 (8) | |
C74 | 0.2382 (2) | 0.1843 (2) | 0.3134 (2) | 0.0312 (7) | |
C75 | 0.3667 (2) | 0.3589 (1) | 0.4935 (1) | 0.0219 (6) | |
C76 | 0.4891 (2) | 0.3730 (2) | 0.5157 (2) | 0.0274 (7) | |
C77 | 0.5488 (2) | 0.3319 (2) | 0.5527 (2) | 0.0349 (8) | |
C78 | 0.4866 (3) | 0.2764 (2) | 0.5689 (2) | 0.0421 (9) | |
C79 | 0.3647 (3) | 0.2631 (2) | 0.5483 (2) | 0.0433 (9) | |
C80 | 0.3056 (2) | 0.3044 (2) | 0.5112 (2) | 0.0319 (7) | |
C81 | 0.2912 (2) | 0.5219 (1) | 0.5959 (1) | 0.0209 (6) | |
C82 | 0.4063 (2) | 0.5536 (2) | 0.6338 (1) | 0.0246 (6) | |
C83 | 0.4345 (2) | 0.5840 (2) | 0.7151 (2) | 0.0329 (7) | |
C84 | 0.3489 (3) | 0.5831 (2) | 0.7598 (2) | 0.0390 (8) | |
C85 | 0.2363 (3) | 0.5505 (2) | 0.7234 (2) | 0.0361 (8) | |
C86 | 0.2069 (2) | 0.5195 (2) | 0.6412 (2) | 0.0285 (7) | |
C87 | 0.1537 (2) | 0.6456 (1) | 0.5647 (1) | 0.0197 (6) | |
C88 | 0.2516 (2) | 0.6978 (1) | 0.6150 (1) | 0.0222 (6) | |
C89 | 0.2462 (2) | 0.7481 (2) | 0.6953 (2) | 0.0294 (7) | |
C90 | 0.1433 (3) | 0.7464 (2) | 0.7260 (2) | 0.0325 (7) | |
C91 | 0.0448 (2) | 0.6949 (2) | 0.6763 (2) | 0.0308 (7) | |
C92 | 0.0503 (2) | 0.6452 (2) | 0.5962 (2) | 0.0265 (6) | |
C93 | 0.3643 (3) | 0.5374 (2) | 0.2356 (2) | 0.0356 (8) | |
C94 | 0.4686 (3) | 0.5692 (3) | 0.2181 (3) | 0.060 (1) | |
C95 | 0.4187 (5) | 0.0719 (3) | 0.5745 (4) | 0.083 (2) | |
C96 | 0.3236 (5) | 0.0447 (4) | 0.5145 (4) | 0.097 (2) | |
H1 | 0.2875 | 0.8091 | 0.4982 | 0.0364* | |
H2 | 0.3369 | 0.9406 | 0.6096 | 0.0455* | |
H3 | 0.2079 | 0.9951 | 0.7041 | 0.0498* | |
H4 | 0.0286 | 0.9182 | 0.6873 | 0.0467* | |
H5 | −0.0231 | 0.7886 | 0.5754 | 0.0363* | |
H6 | 0.1996 | 0.7680 | 0.3195 | 0.0430* | |
H7 | 0.2209 | 0.8948 | 0.3143 | 0.0553* | |
H8 | 0.0848 | 0.9911 | 0.3627 | 0.0564* | |
H9 | −0.0716 | 0.9658 | 0.4191 | 0.0489* | |
H10 | −0.0908 | 0.8407 | 0.4293 | 0.0394* | |
H11 | −0.0149 | 0.7067 | 0.1739 | 0.0334* | |
H12 | −0.1415 | 0.8063 | 0.1718 | 0.0392* | |
H13 | −0.3125 | 0.8260 | 0.2331 | 0.0417* | |
H14 | −0.3585 | 0.7438 | 0.2943 | 0.0386* | |
H15 | −0.2302 | 0.6485 | 0.2997 | 0.0308* | |
H16 | −0.0822 | 0.5590 | 0.0068 | 0.0354* | |
H17 | −0.2072 | 0.6159 | −0.0584 | 0.0438* | |
H18 | −0.4033 | 0.6357 | −0.0316 | 0.0463* | |
H19 | −0.4746 | 0.5934 | 0.0570 | 0.0456* | |
H20 | −0.3501 | 0.5312 | 0.1186 | 0.0374* | |
H21 | −0.1304 | 0.3971 | −0.0818 | 0.0593* | |
H22 | −0.2650 | 0.3179 | −0.1992 | 0.0884* | |
H23 | −0.4173 | 0.2289 | −0.1997 | 0.1069* | |
H24 | −0.4429 | 0.2207 | −0.0802 | 0.1006* | |
H25 | −0.3074 | 0.3017 | 0.0382 | 0.0585* | |
H26 | 0.0130 | 0.2569 | −0.0691 | 0.0332* | |
H27 | −0.0842 | 0.1379 | −0.1794 | 0.0454* | |
H28 | −0.2107 | 0.0474 | −0.1619 | 0.0524* | |
H29 | −0.2351 | 0.0705 | −0.0325 | 0.0542* | |
H30 | −0.1390 | 0.1905 | 0.0781 | 0.0376* | |
H31 | 0.2804 | 0.2146 | −0.0175 | 0.0399* | |
H32 | 0.3032 | 0.1031 | −0.1397 | 0.0473* | |
H33 | 0.2006 | −0.0264 | −0.1824 | 0.0549* | |
H34 | 0.0776 | −0.0452 | −0.0999 | 0.0528* | |
H35 | 0.0603 | 0.0658 | 0.0234 | 0.0450* | |
H36 | 0.4614 | 0.2622 | 0.1386 | 0.0443* | |
H37 | 0.6235 | 0.1826 | 0.1038 | 0.0642* | |
H38 | 0.6125 | 0.0480 | 0.0905 | 0.0645* | |
H39 | 0.4425 | −0.0084 | 0.1102 | 0.0620* | |
H40 | 0.2766 | 0.0708 | 0.1432 | 0.0477* | |
H41 | 0.4970 | 0.2749 | 0.3302 | 0.0332* | |
H42 | 0.5605 | 0.1588 | 0.3429 | 0.0417* | |
H43 | 0.4181 | 0.0573 | 0.3364 | 0.0473* | |
H44 | 0.2173 | 0.0748 | 0.3185 | 0.0441* | |
H45 | 0.1548 | 0.1907 | 0.3052 | 0.0357* | |
H46 | 0.5326 | 0.4112 | 0.5040 | 0.0327* | |
H47 | 0.6330 | 0.3422 | 0.5671 | 0.0403* | |
H48 | 0.5276 | 0.2474 | 0.5943 | 0.0504* | |
H49 | 0.3193 | 0.2251 | 0.5600 | 0.0508* | |
H50 | 0.2207 | 0.2951 | 0.4974 | 0.0378* | |
H51 | 0.4666 | 0.5548 | 0.6030 | 0.0285* | |
H52 | 0.5144 | 0.6055 | 0.7398 | 0.0384* | |
H53 | 0.3692 | 0.6053 | 0.8171 | 0.0450* | |
H54 | 0.1788 | 0.5472 | 0.7548 | 0.0432* | |
H55 | 0.1278 | 0.4966 | 0.6155 | 0.0317* | |
H56 | 0.3239 | 0.6988 | 0.5938 | 0.0262* | |
H57 | 0.3145 | 0.7840 | 0.7289 | 0.0349* | |
H58 | 0.1395 | 0.7803 | 0.7816 | 0.0371* | |
H59 | −0.0277 | 0.6946 | 0.6968 | 0.0370* | |
H60 | −0.0183 | 0.6096 | 0.5615 | 0.0300* | |
H61 | 0.4500 | 0.6019 | 0.1921 | 0.0749* | |
H62 | 0.5222 | 0.6022 | 0.2665 | 0.0749* | |
H63 | 0.5111 | 0.5237 | 0.1844 | 0.0749* | |
H64 | 0.3236 | −0.0131 | 0.4780 | 0.1182* | |
H65 | 0.2482 | 0.0515 | 0.5347 | 0.1182* | |
H66 | 0.3236 | 0.0752 | 0.4843 | 0.1182* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0219 (2) | 0.0181 (1) | 0.0158 (1) | 0.0035 (1) | 0.0020 (1) | 0.0061 (1) |
N1 | 0.025 (1) | 0.0187 (10) | 0.0169 (9) | 0.0034 (8) | 0.0003 (8) | 0.0078 (8) |
N2 | 0.0226 (10) | 0.0189 (10) | 0.0159 (9) | 0.0037 (8) | 0.0029 (8) | 0.0061 (8) |
N3 | 0.0216 (10) | 0.0196 (10) | 0.0152 (9) | 0.0038 (8) | 0.0023 (7) | 0.0059 (8) |
N4 | 0.0217 (10) | 0.0181 (10) | 0.0163 (9) | 0.0030 (8) | 0.0020 (7) | 0.0060 (8) |
N5 | 0.030 (1) | 0.038 (1) | 0.030 (1) | 0.000 (1) | 0.0054 (10) | 0.015 (1) |
N6 | 0.107 (4) | 0.103 (4) | 0.107 (4) | −0.004 (3) | 0.001 (3) | 0.032 (3) |
C1 | 0.022 (1) | 0.019 (1) | 0.016 (1) | 0.0011 (9) | 0.0014 (9) | 0.0060 (9) |
C2 | 0.025 (1) | 0.021 (1) | 0.020 (1) | 0.0054 (9) | 0.0030 (9) | 0.0085 (10) |
C3 | 0.028 (1) | 0.022 (1) | 0.020 (1) | 0.0057 (10) | 0.0031 (10) | 0.009 (1) |
C4 | 0.025 (1) | 0.021 (1) | 0.021 (1) | 0.0050 (9) | 0.0042 (9) | 0.0091 (10) |
C5 | 0.023 (1) | 0.021 (1) | 0.018 (1) | 0.0029 (9) | 0.0032 (9) | 0.0090 (10) |
C6 | 0.021 (1) | 0.023 (1) | 0.019 (1) | 0.0027 (9) | 0.0032 (9) | 0.0112 (10) |
C7 | 0.021 (1) | 0.027 (1) | 0.019 (1) | 0.0047 (10) | 0.0052 (9) | 0.011 (1) |
C8 | 0.023 (1) | 0.026 (1) | 0.018 (1) | 0.0040 (10) | 0.0007 (9) | 0.008 (1) |
C9 | 0.020 (1) | 0.022 (1) | 0.017 (1) | 0.0030 (9) | 0.0035 (9) | 0.0071 (10) |
C10 | 0.024 (1) | 0.019 (1) | 0.016 (1) | 0.0033 (9) | 0.0038 (9) | 0.0059 (9) |
C11 | 0.024 (1) | 0.019 (1) | 0.017 (1) | 0.0030 (9) | 0.0042 (9) | 0.0060 (9) |
C12 | 0.027 (1) | 0.018 (1) | 0.020 (1) | 0.0055 (9) | 0.0042 (9) | 0.0072 (10) |
C13 | 0.025 (1) | 0.019 (1) | 0.020 (1) | 0.0053 (9) | 0.0035 (9) | 0.0062 (10) |
C14 | 0.019 (1) | 0.017 (1) | 0.022 (1) | 0.0035 (9) | 0.0030 (9) | 0.0070 (10) |
C15 | 0.018 (1) | 0.021 (1) | 0.021 (1) | 0.0027 (9) | 0.0025 (9) | 0.0080 (10) |
C16 | 0.019 (1) | 0.022 (1) | 0.019 (1) | 0.0022 (9) | 0.0018 (9) | 0.0097 (10) |
C17 | 0.021 (1) | 0.020 (1) | 0.022 (1) | 0.0008 (9) | 0.0011 (9) | 0.0095 (10) |
C18 | 0.018 (1) | 0.022 (1) | 0.018 (1) | 0.0001 (9) | 0.0013 (9) | 0.0090 (10) |
C19 | 0.019 (1) | 0.020 (1) | 0.016 (1) | −0.0003 (9) | 0.0011 (9) | 0.0073 (9) |
C20 | 0.018 (1) | 0.019 (1) | 0.019 (1) | 0.0008 (9) | 0.0016 (9) | 0.0074 (9) |
C21 | 0.032 (1) | 0.019 (1) | 0.021 (1) | 0.0066 (10) | −0.0005 (10) | 0.008 (1) |
C22 | 0.034 (1) | 0.027 (1) | 0.031 (1) | 0.004 (1) | −0.001 (1) | 0.013 (1) |
C23 | 0.045 (2) | 0.026 (1) | 0.040 (2) | −0.007 (1) | −0.014 (1) | 0.015 (1) |
C24 | 0.074 (2) | 0.020 (1) | 0.024 (1) | 0.005 (1) | −0.006 (1) | 0.005 (1) |
C25 | 0.062 (2) | 0.031 (2) | 0.025 (1) | 0.018 (1) | 0.005 (1) | 0.008 (1) |
C26 | 0.037 (1) | 0.029 (1) | 0.021 (1) | 0.009 (1) | 0.004 (1) | 0.008 (1) |
C27 | 0.037 (1) | 0.020 (1) | 0.017 (1) | 0.002 (1) | −0.0011 (10) | 0.0073 (10) |
C28 | 0.043 (2) | 0.035 (2) | 0.032 (1) | 0.004 (1) | 0.005 (1) | 0.016 (1) |
C29 | 0.054 (2) | 0.048 (2) | 0.047 (2) | −0.004 (2) | 0.003 (2) | 0.032 (2) |
C30 | 0.069 (2) | 0.029 (2) | 0.054 (2) | −0.004 (2) | −0.006 (2) | 0.027 (2) |
C31 | 0.061 (2) | 0.025 (1) | 0.043 (2) | 0.011 (1) | 0.002 (2) | 0.014 (1) |
C32 | 0.046 (2) | 0.026 (1) | 0.027 (1) | 0.008 (1) | 0.005 (1) | 0.011 (1) |
C33 | 0.028 (1) | 0.019 (1) | 0.015 (1) | 0.0044 (9) | −0.0026 (9) | 0.0062 (9) |
C34 | 0.034 (1) | 0.030 (1) | 0.022 (1) | 0.006 (1) | 0.004 (1) | 0.015 (1) |
C35 | 0.044 (2) | 0.032 (1) | 0.032 (1) | 0.013 (1) | 0.009 (1) | 0.021 (1) |
C36 | 0.040 (2) | 0.034 (2) | 0.038 (2) | 0.015 (1) | 0.005 (1) | 0.020 (1) |
C37 | 0.029 (1) | 0.036 (2) | 0.037 (2) | 0.009 (1) | 0.009 (1) | 0.017 (1) |
C38 | 0.031 (1) | 0.028 (1) | 0.025 (1) | 0.003 (1) | 0.006 (1) | 0.013 (1) |
C39 | 0.024 (1) | 0.023 (1) | 0.018 (1) | 0.0024 (9) | −0.0007 (9) | 0.0087 (10) |
C40 | 0.029 (1) | 0.036 (1) | 0.028 (1) | 0.001 (1) | 0.003 (1) | 0.018 (1) |
C41 | 0.047 (2) | 0.041 (2) | 0.031 (2) | −0.001 (1) | 0.000 (1) | 0.022 (1) |
C42 | 0.039 (2) | 0.042 (2) | 0.042 (2) | 0.005 (1) | −0.011 (1) | 0.026 (1) |
C43 | 0.028 (1) | 0.045 (2) | 0.047 (2) | 0.011 (1) | 0.002 (1) | 0.025 (2) |
C44 | 0.026 (1) | 0.036 (1) | 0.034 (1) | 0.006 (1) | 0.006 (1) | 0.019 (1) |
C45 | 0.031 (1) | 0.029 (1) | 0.024 (1) | 0.013 (1) | −0.004 (1) | 0.002 (1) |
C46 | 0.061 (2) | 0.042 (2) | 0.026 (2) | 0.027 (2) | −0.004 (1) | 0.007 (1) |
C47 | 0.101 (3) | 0.064 (3) | 0.028 (2) | 0.048 (3) | −0.018 (2) | 0.001 (2) |
C48 | 0.082 (3) | 0.059 (3) | 0.063 (3) | 0.028 (2) | −0.048 (2) | −0.019 (2) |
C49 | 0.040 (2) | 0.048 (2) | 0.088 (3) | 0.007 (2) | −0.027 (2) | −0.005 (2) |
C50 | 0.031 (2) | 0.033 (2) | 0.055 (2) | 0.004 (1) | −0.005 (1) | 0.001 (1) |
C51 | 0.026 (1) | 0.021 (1) | 0.020 (1) | 0.0046 (10) | −0.0007 (9) | 0.0071 (10) |
C52 | 0.036 (1) | 0.025 (1) | 0.021 (1) | 0.008 (1) | 0.003 (1) | 0.009 (1) |
C53 | 0.054 (2) | 0.034 (2) | 0.019 (1) | 0.008 (1) | −0.001 (1) | 0.006 (1) |
C54 | 0.059 (2) | 0.030 (2) | 0.030 (2) | −0.005 (1) | −0.011 (1) | 0.003 (1) |
C55 | 0.052 (2) | 0.034 (2) | 0.034 (2) | −0.013 (1) | −0.005 (1) | 0.009 (1) |
C56 | 0.038 (2) | 0.032 (1) | 0.025 (1) | −0.003 (1) | −0.001 (1) | 0.012 (1) |
C57 | 0.033 (1) | 0.021 (1) | 0.017 (1) | 0.010 (1) | 0.0001 (10) | 0.0059 (10) |
C58 | 0.046 (2) | 0.030 (1) | 0.027 (1) | 0.010 (1) | 0.008 (1) | 0.013 (1) |
C59 | 0.061 (2) | 0.043 (2) | 0.026 (1) | 0.023 (2) | 0.015 (1) | 0.017 (1) |
C60 | 0.070 (2) | 0.035 (2) | 0.020 (1) | 0.024 (2) | 0.004 (1) | 0.005 (1) |
C61 | 0.070 (2) | 0.024 (1) | 0.031 (2) | 0.005 (1) | 0.005 (1) | 0.001 (1) |
C62 | 0.053 (2) | 0.024 (1) | 0.028 (1) | 0.000 (1) | 0.008 (1) | 0.004 (1) |
C63 | 0.028 (1) | 0.024 (1) | 0.018 (1) | 0.007 (1) | −0.0006 (10) | 0.002 (1) |
C64 | 0.032 (1) | 0.038 (2) | 0.033 (2) | 0.005 (1) | 0.006 (1) | 0.008 (1) |
C65 | 0.030 (2) | 0.071 (3) | 0.044 (2) | 0.013 (2) | 0.007 (1) | 0.013 (2) |
C66 | 0.037 (2) | 0.062 (2) | 0.042 (2) | 0.027 (2) | −0.001 (1) | 0.000 (2) |
C67 | 0.056 (2) | 0.031 (2) | 0.048 (2) | 0.021 (1) | −0.008 (2) | 0.002 (1) |
C68 | 0.040 (2) | 0.025 (1) | 0.040 (2) | 0.010 (1) | 0.000 (1) | 0.006 (1) |
C69 | 0.027 (1) | 0.019 (1) | 0.017 (1) | 0.0047 (10) | 0.0019 (9) | 0.0052 (10) |
C70 | 0.027 (1) | 0.026 (1) | 0.028 (1) | 0.006 (1) | −0.001 (1) | 0.010 (1) |
C71 | 0.034 (1) | 0.032 (2) | 0.039 (2) | 0.010 (1) | −0.003 (1) | 0.014 (1) |
C72 | 0.049 (2) | 0.026 (1) | 0.047 (2) | 0.010 (1) | 0.002 (1) | 0.020 (1) |
C73 | 0.042 (2) | 0.029 (1) | 0.047 (2) | 0.001 (1) | 0.006 (1) | 0.021 (1) |
C74 | 0.029 (1) | 0.027 (1) | 0.035 (1) | 0.005 (1) | 0.003 (1) | 0.013 (1) |
C75 | 0.027 (1) | 0.022 (1) | 0.017 (1) | 0.0064 (9) | 0.0021 (9) | 0.0081 (10) |
C76 | 0.027 (1) | 0.029 (1) | 0.028 (1) | 0.006 (1) | 0.003 (1) | 0.014 (1) |
C77 | 0.033 (1) | 0.043 (2) | 0.029 (1) | 0.014 (1) | 0.003 (1) | 0.017 (1) |
C78 | 0.053 (2) | 0.048 (2) | 0.039 (2) | 0.018 (1) | 0.006 (1) | 0.031 (2) |
C79 | 0.053 (2) | 0.046 (2) | 0.046 (2) | 0.005 (1) | 0.010 (1) | 0.033 (2) |
C80 | 0.032 (1) | 0.032 (1) | 0.037 (2) | 0.002 (1) | 0.004 (1) | 0.020 (1) |
C81 | 0.027 (1) | 0.018 (1) | 0.019 (1) | 0.0040 (9) | 0.0019 (9) | 0.0087 (9) |
C82 | 0.026 (1) | 0.026 (1) | 0.022 (1) | 0.0043 (10) | 0.0029 (10) | 0.011 (1) |
C83 | 0.033 (1) | 0.037 (2) | 0.025 (1) | 0.006 (1) | −0.005 (1) | 0.014 (1) |
C84 | 0.049 (2) | 0.049 (2) | 0.018 (1) | 0.009 (1) | 0.001 (1) | 0.015 (1) |
C85 | 0.046 (2) | 0.043 (2) | 0.028 (1) | 0.009 (1) | 0.016 (1) | 0.021 (1) |
C86 | 0.030 (1) | 0.032 (1) | 0.026 (1) | 0.003 (1) | 0.005 (1) | 0.015 (1) |
C87 | 0.022 (1) | 0.019 (1) | 0.019 (1) | 0.0036 (9) | 0.0017 (9) | 0.0091 (10) |
C88 | 0.022 (1) | 0.022 (1) | 0.021 (1) | 0.0030 (9) | 0.0024 (9) | 0.008 (1) |
C89 | 0.031 (1) | 0.027 (1) | 0.022 (1) | 0.002 (1) | −0.001 (1) | 0.005 (1) |
C90 | 0.043 (2) | 0.033 (1) | 0.020 (1) | 0.010 (1) | 0.008 (1) | 0.010 (1) |
C91 | 0.032 (1) | 0.036 (1) | 0.029 (1) | 0.009 (1) | 0.013 (1) | 0.017 (1) |
C92 | 0.024 (1) | 0.028 (1) | 0.028 (1) | 0.002 (1) | 0.004 (1) | 0.013 (1) |
C93 | 0.033 (2) | 0.037 (2) | 0.038 (2) | 0.003 (1) | 0.008 (1) | 0.017 (1) |
C94 | 0.039 (2) | 0.072 (3) | 0.095 (3) | 0.005 (2) | 0.029 (2) | 0.055 (2) |
C95 | 0.088 (4) | 0.062 (3) | 0.100 (4) | 0.000 (3) | 0.011 (3) | 0.038 (3) |
C96 | 0.089 (4) | 0.087 (4) | 0.119 (5) | −0.007 (3) | −0.010 (3) | 0.058 (4) |
Geometric parameters (Å, º) top
Zn1—N1 | 2.030 (2) | C34—C35 | 1.388 (4) |
Zn1—N2 | 2.106 (2) | C35—C36 | 1.382 (4) |
Zn1—N3 | 2.032 (2) | C36—C37 | 1.385 (4) |
Zn1—N4 | 2.095 (2) | C37—C38 | 1.386 (4) |
Zn1—N5 | 2.204 (2) | C39—C40 | 1.403 (4) |
N1—C1 | 1.375 (3) | C39—C44 | 1.392 (4) |
N1—C4 | 1.365 (3) | C40—C41 | 1.382 (4) |
N2—C6 | 1.374 (3) | C41—C42 | 1.391 (4) |
N2—C9 | 1.375 (3) | C42—C43 | 1.378 (4) |
N3—C11 | 1.369 (3) | C43—C44 | 1.388 (4) |
N3—C14 | 1.370 (3) | C45—C46 | 1.388 (4) |
N4—C16 | 1.379 (3) | C45—C50 | 1.389 (4) |
N4—C19 | 1.382 (3) | C46—C47 | 1.399 (5) |
N5—C93 | 1.133 (3) | C47—C48 | 1.385 (8) |
N6—C95 | 1.155 (7) | C48—C49 | 1.373 (8) |
C1—C2 | 1.455 (3) | C49—C50 | 1.403 (5) |
C1—C20 | 1.415 (3) | C51—C52 | 1.388 (4) |
C2—C3 | 1.370 (3) | C51—C56 | 1.390 (4) |
C2—C21 | 1.488 (3) | C52—C53 | 1.388 (4) |
C3—C4 | 1.450 (3) | C53—C54 | 1.370 (4) |
C3—C27 | 1.480 (3) | C54—C55 | 1.385 (5) |
C4—C5 | 1.415 (3) | C55—C56 | 1.391 (4) |
C5—C6 | 1.411 (3) | C57—C58 | 1.380 (4) |
C5—C33 | 1.501 (3) | C57—C62 | 1.383 (4) |
C6—C7 | 1.462 (3) | C58—C59 | 1.379 (4) |
C7—C8 | 1.367 (3) | C59—C60 | 1.386 (5) |
C7—C39 | 1.494 (3) | C60—C61 | 1.369 (5) |
C8—C9 | 1.461 (3) | C61—C62 | 1.387 (4) |
C8—C45 | 1.489 (3) | C63—C64 | 1.390 (4) |
C9—C10 | 1.409 (3) | C63—C68 | 1.379 (4) |
C10—C11 | 1.409 (3) | C64—C65 | 1.384 (4) |
C10—C51 | 1.491 (3) | C65—C66 | 1.372 (6) |
C11—C12 | 1.459 (3) | C66—C67 | 1.369 (6) |
C12—C13 | 1.363 (3) | C67—C68 | 1.400 (4) |
C12—C57 | 1.491 (3) | C69—C70 | 1.390 (3) |
C13—C14 | 1.457 (3) | C69—C74 | 1.392 (4) |
C13—C63 | 1.490 (3) | C70—C71 | 1.389 (4) |
C14—C15 | 1.409 (3) | C71—C72 | 1.380 (4) |
C15—C16 | 1.412 (3) | C72—C73 | 1.385 (4) |
C15—C69 | 1.502 (3) | C73—C74 | 1.388 (4) |
C16—C17 | 1.459 (3) | C75—C76 | 1.397 (3) |
C17—C18 | 1.370 (3) | C75—C80 | 1.380 (4) |
C17—C75 | 1.500 (3) | C76—C77 | 1.384 (4) |
C18—C19 | 1.459 (3) | C77—C78 | 1.384 (4) |
C18—C81 | 1.493 (3) | C78—C79 | 1.389 (4) |
C19—C20 | 1.408 (3) | C79—C80 | 1.383 (4) |
C20—C87 | 1.493 (3) | C81—C82 | 1.395 (3) |
C21—C22 | 1.389 (4) | C81—C86 | 1.382 (3) |
C21—C26 | 1.393 (4) | C82—C83 | 1.381 (4) |
C22—C23 | 1.388 (4) | C83—C84 | 1.377 (4) |
C23—C24 | 1.380 (5) | C84—C85 | 1.367 (4) |
C24—C25 | 1.381 (5) | C85—C86 | 1.396 (4) |
C25—C26 | 1.392 (4) | C87—C88 | 1.391 (3) |
C27—C28 | 1.386 (4) | C87—C92 | 1.390 (3) |
C27—C32 | 1.391 (4) | C88—C89 | 1.390 (4) |
C28—C29 | 1.396 (4) | C89—C90 | 1.381 (4) |
C29—C30 | 1.378 (5) | C90—C91 | 1.389 (4) |
C30—C31 | 1.364 (5) | C91—C92 | 1.387 (4) |
C31—C32 | 1.398 (4) | C93—C94 | 1.450 (4) |
C33—C34 | 1.391 (3) | C95—C96 | 1.380 (8) |
C33—C38 | 1.392 (4) | ||
N2···C85i | 3.582 (3) | C30···C96v | 3.559 (7) |
N3···C91i | 3.499 (3) | C31···C31iv | 3.503 (6) |
C23···C71ii | 3.597 (4) | C43···C43vi | 3.499 (6) |
C24···C60iii | 3.581 (4) | C70···C88ii | 3.581 (4) |
C25···C30iv | 3.598 (4) | C83···C93ii | 3.560 (4) |
N1—Zn1—N2 | 89.43 (8) | C3—C27—C28 | 117.7 (2) |
N1—Zn1—N3 | 167.95 (8) | C3—C27—C32 | 123.7 (2) |
N1—Zn1—N4 | 89.39 (8) | C28—C27—C32 | 118.4 (2) |
N1—Zn1—N5 | 94.76 (8) | C27—C28—C29 | 121.3 (3) |
N2—Zn1—N3 | 88.95 (8) | C28—C29—C30 | 119.0 (3) |
N2—Zn1—N4 | 166.19 (7) | C29—C30—C31 | 120.8 (3) |
N2—Zn1—N5 | 96.18 (8) | C30—C31—C32 | 120.2 (3) |
N3—Zn1—N4 | 89.34 (8) | C27—C32—C31 | 120.2 (3) |
N3—Zn1—N5 | 97.28 (8) | C5—C33—C34 | 123.2 (2) |
N4—Zn1—N5 | 97.63 (8) | C5—C33—C38 | 117.7 (2) |
Zn1—N1—C1 | 126.8 (2) | C34—C33—C38 | 119.1 (2) |
Zn1—N1—C4 | 122.9 (2) | C33—C34—C35 | 120.4 (2) |
C1—N1—C4 | 107.4 (2) | C34—C35—C36 | 120.1 (3) |
Zn1—N2—C6 | 125.6 (2) | C35—C36—C37 | 120.0 (2) |
Zn1—N2—C9 | 126.2 (2) | C36—C37—C38 | 120.1 (2) |
C6—N2—C9 | 107.8 (2) | C33—C38—C37 | 120.3 (2) |
Zn1—N3—C11 | 126.9 (2) | C7—C39—C40 | 120.8 (2) |
Zn1—N3—C14 | 123.9 (2) | C7—C39—C44 | 121.0 (2) |
C11—N3—C14 | 107.3 (2) | C40—C39—C44 | 117.9 (2) |
Zn1—N4—C16 | 125.9 (2) | C39—C40—C41 | 121.0 (2) |
Zn1—N4—C19 | 126.7 (2) | C40—C41—C42 | 119.9 (3) |
C16—N4—C19 | 107.3 (2) | C41—C42—C43 | 119.9 (3) |
Zn1—N5—C93 | 179.5 (2) | C42—C43—C44 | 120.0 (3) |
N1—C1—C2 | 109.3 (2) | C39—C44—C43 | 121.2 (3) |
N1—C1—C20 | 124.9 (2) | C8—C45—C46 | 120.4 (3) |
C2—C1—C20 | 125.7 (2) | C8—C45—C50 | 119.8 (3) |
C1—C2—C3 | 106.4 (2) | C46—C45—C50 | 119.6 (3) |
C1—C2—C21 | 131.9 (2) | C45—C46—C47 | 120.0 (4) |
C3—C2—C21 | 121.0 (2) | C46—C47—C48 | 119.9 (4) |
C2—C3—C4 | 107.0 (2) | C47—C48—C49 | 120.5 (3) |
C2—C3—C27 | 123.1 (2) | C48—C49—C50 | 120.0 (4) |
C4—C3—C27 | 128.4 (2) | C45—C50—C49 | 120.0 (4) |
N1—C4—C3 | 109.5 (2) | C10—C51—C52 | 122.8 (2) |
N1—C4—C5 | 126.4 (2) | C10—C51—C56 | 117.9 (2) |
C3—C4—C5 | 123.8 (2) | C52—C51—C56 | 119.3 (2) |
C4—C5—C6 | 125.2 (2) | C51—C52—C53 | 119.9 (3) |
C4—C5—C33 | 114.9 (2) | C52—C53—C54 | 120.5 (3) |
C6—C5—C33 | 118.7 (2) | C53—C54—C55 | 120.4 (3) |
N2—C6—C5 | 124.1 (2) | C54—C55—C56 | 119.3 (3) |
N2—C6—C7 | 109.0 (2) | C51—C56—C55 | 120.5 (3) |
C5—C6—C7 | 126.7 (2) | C12—C57—C58 | 120.6 (2) |
C6—C7—C8 | 107.1 (2) | C12—C57—C62 | 120.3 (2) |
C6—C7—C39 | 130.9 (2) | C58—C57—C62 | 118.5 (2) |
C8—C7—C39 | 122.0 (2) | C57—C58—C59 | 120.7 (3) |
C7—C8—C9 | 106.7 (2) | C58—C59—C60 | 120.4 (3) |
C7—C8—C45 | 122.4 (2) | C59—C60—C61 | 119.3 (3) |
C9—C8—C45 | 130.8 (2) | C60—C61—C62 | 120.2 (3) |
N2—C9—C8 | 109.2 (2) | C57—C62—C61 | 120.9 (3) |
N2—C9—C10 | 124.0 (2) | C13—C63—C64 | 118.1 (2) |
C8—C9—C10 | 126.5 (2) | C13—C63—C68 | 123.1 (2) |
C9—C10—C11 | 125.5 (2) | C64—C63—C68 | 118.5 (3) |
C9—C10—C51 | 119.5 (2) | C63—C64—C65 | 121.3 (3) |
C11—C10—C51 | 115.0 (2) | C64—C65—C66 | 119.7 (3) |
N3—C11—C10 | 124.7 (2) | C65—C66—C67 | 119.9 (3) |
N3—C11—C12 | 109.5 (2) | C66—C67—C68 | 120.7 (3) |
C10—C11—C12 | 125.7 (2) | C63—C68—C67 | 119.9 (3) |
C11—C12—C13 | 106.5 (2) | C15—C69—C70 | 123.4 (2) |
C11—C12—C57 | 132.2 (2) | C15—C69—C74 | 117.8 (2) |
C13—C12—C57 | 120.8 (2) | C70—C69—C74 | 118.8 (2) |
C12—C13—C14 | 106.9 (2) | C69—C70—C71 | 120.6 (3) |
C12—C13—C63 | 122.4 (2) | C70—C71—C72 | 120.2 (3) |
C14—C13—C63 | 129.4 (2) | C71—C72—C73 | 119.6 (3) |
N3—C14—C13 | 109.2 (2) | C72—C73—C74 | 120.3 (3) |
N3—C14—C15 | 125.3 (2) | C69—C74—C73 | 120.5 (2) |
C13—C14—C15 | 124.9 (2) | C17—C75—C76 | 120.9 (2) |
C14—C15—C16 | 125.6 (2) | C17—C75—C80 | 120.3 (2) |
C14—C15—C69 | 114.7 (2) | C76—C75—C80 | 118.5 (2) |
C16—C15—C69 | 118.6 (2) | C75—C76—C77 | 121.1 (2) |
N4—C16—C15 | 124.2 (2) | C76—C77—C78 | 119.7 (3) |
N4—C16—C17 | 109.1 (2) | C77—C78—C79 | 119.5 (3) |
C15—C16—C17 | 126.7 (2) | C78—C79—C80 | 120.5 (3) |
C16—C17—C18 | 107.4 (2) | C75—C80—C79 | 120.7 (3) |
C16—C17—C75 | 131.1 (2) | C18—C81—C82 | 119.5 (2) |
C18—C17—C75 | 121.5 (2) | C18—C81—C86 | 121.7 (2) |
C17—C18—C19 | 106.7 (2) | C82—C81—C86 | 118.5 (2) |
C17—C18—C81 | 121.2 (2) | C81—C82—C83 | 120.7 (2) |
C19—C18—C81 | 132.1 (2) | C82—C83—C84 | 120.2 (2) |
N4—C19—C18 | 109.5 (2) | C83—C84—C85 | 119.9 (2) |
N4—C19—C20 | 124.1 (2) | C84—C85—C86 | 120.4 (2) |
C18—C19—C20 | 126.3 (2) | C81—C86—C85 | 120.3 (2) |
C1—C20—C19 | 125.7 (2) | C20—C87—C88 | 121.9 (2) |
C1—C20—C87 | 115.7 (2) | C20—C87—C92 | 119.3 (2) |
C19—C20—C87 | 118.6 (2) | C88—C87—C92 | 118.7 (2) |
C2—C21—C22 | 119.2 (2) | C87—C88—C89 | 120.6 (2) |
C2—C21—C26 | 121.6 (2) | C88—C89—C90 | 120.1 (2) |
C22—C21—C26 | 118.8 (2) | C89—C90—C91 | 119.9 (2) |
C21—C22—C23 | 120.7 (3) | C90—C91—C92 | 119.8 (2) |
C22—C23—C24 | 120.2 (3) | C87—C92—C91 | 120.9 (2) |
C23—C24—C25 | 119.5 (3) | N5—C93—C94 | 179.6 (3) |
C24—C25—C26 | 120.7 (3) | N6—C95—C96 | 176.3 (6) |
C21—C26—C25 | 120.0 (3) | ||
Zn1—N1—C1—C2 | 157.9 (2) | C9—C10—C51—C52 | 78.0 (3) |
Zn1—N1—C1—C20 | −19.8 (3) | C9—C10—C51—C56 | −103.7 (3) |
Zn1—N1—C4—C3 | −156.1 (2) | C10—C9—C8—C45 | 10.2 (4) |
Zn1—N1—C4—C5 | 30.5 (3) | C10—C11—N3—C14 | 174.2 (2) |
Zn1—N2—C6—C5 | −0.9 (3) | C10—C11—C12—C13 | −178.7 (2) |
Zn1—N2—C6—C7 | −175.3 (1) | C10—C11—C12—C57 | 9.4 (4) |
Zn1—N2—C9—C8 | 172.6 (2) | C10—C51—C52—C53 | 178.9 (2) |
Zn1—N2—C9—C10 | −12.2 (3) | C10—C51—C56—C55 | −179.1 (3) |
Zn1—N3—C11—C10 | −21.0 (3) | C11—N3—C14—C13 | 7.4 (3) |
Zn1—N3—C11—C12 | 159.8 (2) | C11—N3—C14—C15 | −163.9 (2) |
Zn1—N3—C14—C13 | −157.9 (2) | C11—C10—C51—C52 | −103.7 (3) |
Zn1—N3—C14—C15 | 30.8 (3) | C11—C10—C51—C56 | 74.5 (3) |
Zn1—N4—C16—C15 | −0.1 (3) | C11—C12—C13—C14 | 3.9 (3) |
Zn1—N4—C16—C17 | −177.9 (1) | C11—C12—C13—C63 | −164.4 (2) |
Zn1—N4—C19—C18 | 177.5 (1) | C11—C12—C57—C58 | 86.4 (4) |
Zn1—N4—C19—C20 | −5.2 (3) | C11—C12—C57—C62 | −102.5 (3) |
Zn1—N5—C93—C94 | 91 (50) | C12—C11—N3—C14 | −5.0 (3) |
N1—Zn1—N2—C6 | 13.0 (2) | C12—C11—C10—C51 | 20.9 (3) |
N1—Zn1—N2—C9 | −159.1 (2) | C12—C13—C14—C15 | 164.2 (2) |
N1—Zn1—N3—C11 | 89.0 (4) | C12—C13—C63—C64 | 89.9 (3) |
N1—Zn1—N3—C14 | −108.6 (4) | C12—C13—C63—C68 | −83.7 (4) |
N1—Zn1—N4—C16 | 178.6 (2) | C12—C57—C58—C59 | 171.5 (3) |
N1—Zn1—N4—C19 | 2.4 (2) | C12—C57—C62—C61 | −172.3 (3) |
N1—Zn1—N5—C93 | 124 (28) | C13—C12—C57—C58 | −84.6 (3) |
N1—C1—C2—C3 | −0.9 (3) | C13—C12—C57—C62 | 86.4 (3) |
N1—C1—C2—C21 | −171.6 (2) | C13—C14—C15—C16 | 175.7 (2) |
N1—C1—C20—C19 | 17.0 (4) | C13—C14—C15—C69 | −16.5 (3) |
N1—C1—C20—C87 | −162.3 (2) | C13—C63—C64—C65 | −173.8 (3) |
N1—C4—C3—C2 | −6.4 (3) | C13—C63—C68—C67 | 174.1 (3) |
N1—C4—C3—C27 | 159.7 (2) | C14—C13—C12—C57 | 177.0 (2) |
N1—C4—C5—C6 | −11.5 (4) | C14—C13—C63—C64 | −75.5 (4) |
N1—C4—C5—C33 | 155.7 (2) | C14—C13—C63—C68 | 110.9 (3) |
N2—Zn1—N1—C1 | 175.6 (2) | C14—C15—C16—C17 | 175.2 (2) |
N2—Zn1—N1—C4 | −26.2 (2) | C14—C15—C69—C70 | 103.5 (3) |
N2—Zn1—N3—C11 | 6.7 (2) | C14—C15—C69—C74 | −74.8 (3) |
N2—Zn1—N3—C14 | 169.1 (2) | C15—C14—C13—C63 | −28.6 (4) |
N2—Zn1—N4—C16 | 93.5 (3) | C15—C16—N4—C19 | 176.8 (2) |
N2—Zn1—N4—C19 | −82.8 (4) | C15—C16—C17—C18 | −176.7 (2) |
N2—Zn1—N5—C93 | −145 (28) | C15—C16—C17—C75 | 2.1 (4) |
N2—C6—C5—C4 | −4.6 (4) | C15—C69—C70—C71 | −178.5 (2) |
N2—C6—C5—C33 | −171.4 (2) | C15—C69—C74—C73 | 178.9 (3) |
N2—C6—C7—C8 | 4.1 (3) | C16—N4—C19—C18 | 0.7 (2) |
N2—C6—C7—C39 | −176.3 (2) | C16—N4—C19—C20 | 178.0 (2) |
N2—C9—C8—C7 | 3.3 (3) | C16—C15—C69—C70 | −87.7 (3) |
N2—C9—C8—C45 | −174.7 (3) | C16—C15—C69—C74 | 93.9 (3) |
N2—C9—C10—C11 | −2.2 (4) | C16—C17—C18—C19 | −0.7 (3) |
N2—C9—C10—C51 | 175.9 (2) | C16—C17—C18—C81 | −179.9 (2) |
N3—Zn1—N1—C1 | 93.3 (4) | C16—C17—C75—C76 | 96.5 (3) |
N3—Zn1—N1—C4 | −108.4 (4) | C16—C17—C75—C80 | −90.3 (3) |
N3—Zn1—N2—C6 | −178.9 (2) | C17—C16—N4—C19 | −1.1 (2) |
N3—Zn1—N2—C9 | 9.0 (2) | C17—C16—C15—C69 | 7.8 (4) |
N3—Zn1—N4—C16 | 10.6 (2) | C17—C18—C19—C20 | −177.2 (2) |
N3—Zn1—N4—C19 | −165.6 (2) | C17—C18—C81—C82 | 72.7 (3) |
N3—Zn1—N5—C93 | −55 (28) | C17—C18—C81—C86 | −101.4 (3) |
N3—C11—C10—C9 | 20.0 (4) | C17—C75—C76—C77 | 175.0 (2) |
N3—C11—C10—C51 | −158.1 (2) | C17—C75—C80—C79 | −175.1 (3) |
N3—C11—C12—C13 | 0.5 (3) | C18—C17—C75—C76 | −84.9 (3) |
N3—C11—C12—C57 | −171.5 (2) | C18—C17—C75—C80 | 88.3 (3) |
N3—C14—C13—C12 | −7.2 (3) | C18—C19—C20—C87 | −7.5 (3) |
N3—C14—C13—C63 | 160.0 (2) | C18—C81—C82—C83 | −176.1 (2) |
N3—C14—C15—C16 | −14.3 (4) | C18—C81—C86—C85 | 176.0 (2) |
N3—C14—C15—C69 | 153.5 (2) | C19—C18—C17—C75 | −179.5 (2) |
N4—Zn1—N1—C1 | 9.4 (2) | C19—C18—C81—C82 | −106.4 (3) |
N4—Zn1—N1—C4 | 167.6 (2) | C19—C18—C81—C86 | 79.5 (3) |
N4—Zn1—N2—C6 | 98.2 (3) | C19—C20—C87—C88 | 82.8 (3) |
N4—Zn1—N2—C9 | −73.9 (4) | C19—C20—C87—C92 | −98.1 (3) |
N4—Zn1—N3—C11 | 173.0 (2) | C20—C1—C2—C21 | 6.1 (4) |
N4—Zn1—N3—C14 | −24.6 (2) | C20—C19—C18—C81 | 1.9 (4) |
N4—Zn1—N5—C93 | 34 (28) | C20—C87—C88—C89 | 179.6 (2) |
N4—C16—C15—C14 | −2.2 (4) | C20—C87—C92—C91 | 179.9 (2) |
N4—C16—C15—C69 | −169.6 (2) | C21—C2—C3—C27 | 9.2 (4) |
N4—C16—C17—C18 | 1.1 (3) | C21—C22—C23—C24 | 0.5 (4) |
N4—C16—C17—C75 | 179.8 (2) | C21—C26—C25—C24 | 1.3 (4) |
N4—C19—C18—C17 | 0.0 (3) | C22—C21—C26—C25 | −0.5 (4) |
N4—C19—C18—C81 | 179.2 (2) | C22—C23—C24—C25 | 0.3 (4) |
N4—C19—C20—C1 | −3.7 (4) | C23—C22—C21—C26 | −0.4 (4) |
N4—C19—C20—C87 | 175.6 (2) | C23—C24—C25—C26 | −1.3 (4) |
N5—Zn1—N1—C1 | −88.2 (2) | C27—C28—C29—C30 | 0.3 (5) |
N5—Zn1—N1—C4 | 70.0 (2) | C27—C32—C31—C30 | −1.2 (5) |
N5—Zn1—N2—C6 | −81.7 (2) | C28—C27—C32—C31 | 2.0 (4) |
N5—Zn1—N2—C9 | 106.2 (2) | C28—C29—C30—C31 | 0.6 (5) |
N5—Zn1—N3—C11 | −89.4 (2) | C29—C28—C27—C32 | −1.6 (4) |
N5—Zn1—N3—C14 | 73.0 (2) | C29—C30—C31—C32 | −0.1 (5) |
N5—Zn1—N4—C16 | −86.6 (2) | C33—C34—C35—C36 | −0.5 (4) |
N5—Zn1—N4—C19 | 97.1 (2) | C33—C38—C37—C36 | −1.3 (4) |
C1—N1—C4—C3 | 5.8 (3) | C34—C33—C38—C37 | 1.3 (4) |
C1—N1—C4—C5 | −167.7 (2) | C34—C35—C36—C37 | 0.5 (4) |
C1—C2—C3—C4 | 4.3 (3) | C35—C34—C33—C38 | −0.4 (4) |
C1—C2—C3—C27 | −162.7 (2) | C35—C36—C37—C38 | 0.4 (4) |
C1—C2—C21—C22 | 93.5 (3) | C39—C7—C8—C45 | −5.7 (4) |
C1—C2—C21—C26 | −93.6 (3) | C39—C40—C41—C42 | 0.6 (4) |
C1—C20—C19—C18 | 173.2 (2) | C39—C44—C43—C42 | 0.6 (5) |
C1—C20—C87—C88 | −97.9 (3) | C40—C39—C44—C43 | −0.8 (4) |
C1—C20—C87—C92 | 81.2 (3) | C40—C41—C42—C43 | −0.8 (5) |
C2—C1—N1—C4 | −3.1 (3) | C41—C40—C39—C44 | 0.2 (4) |
C2—C1—C20—C19 | −160.3 (2) | C41—C42—C43—C44 | 0.2 (5) |
C2—C1—C20—C87 | 20.4 (3) | C45—C46—C47—C48 | 0.2 (5) |
C2—C3—C4—C5 | 167.2 (2) | C45—C50—C49—C48 | −0.2 (5) |
C2—C3—C27—C28 | 97.5 (3) | C46—C45—C50—C49 | 1.1 (4) |
C2—C3—C27—C32 | −76.9 (3) | C46—C47—C48—C49 | 0.7 (6) |
C2—C21—C22—C23 | 172.6 (2) | C47—C46—C45—C50 | −1.1 (4) |
C2—C21—C26—C25 | −173.3 (2) | C47—C48—C49—C50 | −0.7 (6) |
C3—C2—C1—C20 | 176.7 (2) | C51—C52—C53—C54 | 0.3 (4) |
C3—C2—C21—C22 | −76.0 (3) | C51—C56—C55—C54 | −0.1 (5) |
C3—C2—C21—C26 | 96.8 (3) | C52—C51—C56—C55 | −0.8 (4) |
C3—C4—C5—C6 | 175.9 (2) | C52—C53—C54—C55 | −1.2 (5) |
C3—C4—C5—C33 | −16.8 (3) | C53—C52—C51—C56 | 0.6 (4) |
C3—C27—C28—C29 | −176.2 (3) | C53—C54—C55—C56 | 1.0 (5) |
C3—C27—C32—C31 | 176.3 (3) | C57—C12—C13—C63 | 8.7 (4) |
C4—N1—C1—C20 | 179.3 (2) | C57—C58—C59—C60 | 0.4 (5) |
C4—C3—C2—C21 | 176.2 (2) | C57—C62—C61—C60 | 1.1 (5) |
C4—C3—C27—C28 | −66.6 (4) | C58—C57—C62—C61 | −1.1 (4) |
C4—C3—C27—C32 | 119.1 (3) | C58—C59—C60—C61 | −0.4 (5) |
C4—C5—C6—C7 | 168.8 (2) | C59—C58—C57—C62 | 0.3 (4) |
C4—C5—C33—C34 | 107.4 (3) | C59—C60—C61—C62 | −0.4 (5) |
C4—C5—C33—C38 | −70.9 (3) | C63—C64—C65—C66 | −0.6 (5) |
C5—C4—C3—C27 | −26.7 (4) | C63—C68—C67—C66 | −0.6 (5) |
C5—C6—N2—C9 | 172.4 (2) | C64—C63—C68—C67 | 0.4 (4) |
C5—C6—C7—C8 | −170.1 (2) | C64—C65—C66—C67 | 0.4 (5) |
C5—C6—C7—C39 | 9.4 (4) | C65—C64—C63—C68 | 0.2 (4) |
C5—C33—C34—C35 | −178.6 (2) | C65—C66—C67—C68 | 0.2 (5) |
C5—C33—C38—C37 | 179.7 (2) | C69—C70—C71—C72 | −0.3 (4) |
C6—N2—C9—C8 | −0.7 (3) | C69—C74—C73—C72 | −0.2 (5) |
C6—N2—C9—C10 | 174.5 (2) | C70—C69—C74—C73 | 0.5 (4) |
C6—C5—C33—C34 | −84.5 (3) | C70—C71—C72—C73 | 0.5 (5) |
C6—C5—C33—C38 | 97.2 (3) | C71—C70—C69—C74 | −0.2 (4) |
C6—C7—C8—C9 | −4.4 (3) | C71—C72—C73—C74 | −0.3 (5) |
C6—C7—C8—C45 | 173.9 (2) | C75—C17—C18—C81 | 1.2 (3) |
C6—C7—C39—C40 | 94.1 (3) | C75—C76—C77—C78 | −0.6 (4) |
C6—C7—C39—C44 | −92.6 (3) | C75—C80—C79—C78 | 0.7 (5) |
C7—C6—N2—C9 | −2.0 (3) | C76—C75—C80—C79 | −1.7 (4) |
C7—C6—C5—C33 | 2.1 (4) | C76—C77—C78—C79 | −0.5 (5) |
C7—C8—C9—C10 | −171.7 (2) | C77—C76—C75—C80 | 1.7 (4) |
C7—C8—C45—C46 | 67.8 (3) | C77—C78—C79—C80 | 0.5 (5) |
C7—C8—C45—C50 | −108.1 (3) | C81—C82—C83—C84 | 0.3 (4) |
C7—C39—C40—C41 | 173.7 (3) | C81—C86—C85—C84 | −0.3 (4) |
C7—C39—C44—C43 | −174.3 (3) | C82—C81—C86—C85 | 1.8 (4) |
C8—C7—C39—C40 | −86.4 (3) | C82—C83—C84—C85 | 1.2 (5) |
C8—C7—C39—C44 | 86.9 (3) | C83—C82—C81—C86 | −1.8 (4) |
C8—C9—C10—C11 | 172.2 (2) | C83—C84—C85—C86 | −1.2 (5) |
C8—C9—C10—C51 | −9.7 (4) | C87—C88—C89—C90 | 0.2 (4) |
C8—C45—C46—C47 | −177.0 (3) | C87—C92—C91—C90 | 0.7 (4) |
C8—C45—C50—C49 | 177.1 (3) | C88—C87—C92—C91 | −1.0 (4) |
C9—C8—C7—C39 | 176.0 (2) | C88—C89—C90—C91 | −0.5 (4) |
C9—C8—C45—C46 | −114.4 (3) | C89—C88—C87—C92 | 0.5 (4) |
C9—C8—C45—C50 | 69.7 (4) | C89—C90—C91—C92 | 0.0 (4) |
C9—C10—C11—C12 | −160.9 (2) | C89—C90—C91—C92 | 0.0 (4) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, y+1, z+1; (iv) −x, −y+2, −z+1; (v) x, y+1, z; (vi) −x−1, −y+1, −z. |