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Naphthalenediimides, a class of organic dyes with an expanded π-electron-deficient plane, have attracted considerable interest because of their photoinduced electron transfer from neutral organic moieties to stable anionic radicals. This makes them excellent candidates for organic linkers in the construction of photochromic coordination polymers. Such a photochromic two-dimensional coordination polymer has been prepared using N,N′-bis(pyridin-4-ylmethyl)naphthalene-1,8:4,5-bis(dicarboximide) (DPMNI). In crystallization tubes, upon slow diffusion of an MeOH solution of cadmium perchlorate into a CHCl3 solution of DPMNI, the complex poly[[bis[μ2-2,7-bis(pyridin-4-ylmethyl)benzo[imn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone-κ2N:N′]bis(perchlorato-κO)cadmium(II)] chloroform tetrasolvate], {[Cd(C26H16N4O4)2(ClO4)2]·4CHCl3}n, (I), was obtained. The asymmetric unit contains one Cd2+ cation, two DPMNI ligands, two coordinated ClO4− anions and four CHCl3 solvent molecules. Each Cd2+ cation is interconnected by four DPMNI linkers to generate a neutral two-dimensional naphthalenediimide coordination network with all the ClO4− anions above or below this plane. Strong interlaminar anion–π interactions between the coordinated ClO4− anions and the imide rings of an adjacent layer lead to a three-dimensional supramolecular structure. Compound (I) exhibits reversible photochromic behaviour and photocontrolled tunable luminescence properties, which may originate from the photoinduced electron-transfer generation of radicals in the DPMNI ligand.
Supporting information
CCDC reference: 1811683
Data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear (Rigaku, 2002); data reduction: CrystalClear (Rigaku, 2002); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2010); software used to prepare material for publication: publCIF (Westrip, 2010).
Poly[[bis[µ
2-2,7-bis(pyridine-4-ylmethyl)benzo[
imn][3,8]phenanthroline-1,3,6,8(2
H,7
H)-tetrone]bis(perchlorato)cadmium(II)]
chloroform tetrasolvate]
top
Crystal data top
[Cd(C26H16N4O4)2(ClO4)2]·4CHCl3 | F(000) = 1684 |
Mr = 1685.63 | Dx = 1.707 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 13.8485 (7) Å | Cell parameters from 9390 reflections |
b = 15.0536 (6) Å | θ = 2.6–29.4° |
c = 16.6819 (9) Å | µ = 0.98 mm−1 |
β = 109.395 (6)° | T = 153 K |
V = 3280.3 (3) Å3 | Block, yellow |
Z = 2 | 0.28 × 0.16 × 0.06 mm |
Data collection top
Rigaku Saturn 724 CCD area-detector diffractometer | 9441 reflections with I > 2σ(I) |
ω scans | Rint = 0.041 |
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998) | θmax = 26.4°, θmin = 2.7° |
Tmin = 0.983, Tmax = 1.000 | h = −16→17 |
26057 measured reflections | k = −18→13 |
11605 independent reflections | l = −20→20 |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.045 | w = 1/[σ2(Fo2) + (0.0495P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.100 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 0.78 e Å−3 |
11605 reflections | Δρmin = −0.43 e Å−3 |
867 parameters | Absolute structure: Refined as an inversion twin |
1 restraint | Absolute structure parameter: 0.48 (3) |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component inversion twin |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cd1 | 0.50334 (3) | 0.33181 (5) | 0.25408 (3) | 0.02399 (12) | |
Cl1 | 0.73523 (11) | 0.31696 (12) | 0.43672 (10) | 0.0290 (4) | |
Cl2 | 0.25955 (13) | 0.37010 (11) | 0.08334 (11) | 0.0302 (4) | |
Cl3 | 1.03183 (19) | 0.89307 (15) | 0.00229 (17) | 0.0704 (7) | |
Cl4 | 0.9881 (2) | 0.97417 (17) | −0.16328 (18) | 0.0739 (8) | |
Cl5 | 1.14047 (19) | 0.8347 (2) | −0.10730 (18) | 0.0873 (8) | |
Cl6A | 0.3679 (16) | 0.293 (2) | 0.6445 (10) | 0.067 (4) | 0.62 (8) |
Cl6B | 0.3826 (13) | 0.323 (3) | 0.622 (4) | 0.068 (9) | 0.38 (8) |
Cl7 | 0.4754 (2) | 0.27303 (19) | 0.51361 (16) | 0.0831 (9) | |
Cl8 | 0.57474 (17) | 0.23161 (18) | 0.68969 (15) | 0.0649 (7) | |
Cl9 | 0.6200 (2) | 0.3596 (2) | 0.9033 (2) | 0.1015 (12) | |
Cl10 | 0.4874 (2) | 0.41857 (16) | 0.99309 (15) | 0.0634 (6) | |
Cl11 | 0.43782 (18) | 0.45736 (17) | 0.81532 (14) | 0.0599 (6) | |
Cl12 | −0.01239 (17) | 0.71582 (15) | 0.69113 (16) | 0.0641 (6) | |
Cl13 | −0.15871 (19) | 0.8099 (2) | 0.55370 (19) | 0.0899 (9) | |
Cl14 | 0.0308 (2) | 0.89337 (17) | 0.64720 (18) | 0.0756 (7) | |
O1 | 0.8728 (4) | 0.7580 (4) | 0.2271 (3) | 0.0391 (13) | |
O2 | 0.6610 (3) | 0.6230 (3) | −0.0091 (3) | 0.0338 (12) | |
O3 | 1.2941 (3) | 0.6663 (3) | 0.0900 (3) | 0.0363 (12) | |
O4 | 1.0755 (4) | 0.5556 (3) | −0.1577 (3) | 0.0421 (13) | |
O5 | 0.3167 (3) | 0.5172 (4) | 0.6021 (3) | 0.0386 (13) | |
O6 | 0.1129 (4) | 0.6493 (4) | 0.3616 (3) | 0.0418 (13) | |
O7 | −0.1171 (4) | 0.4196 (4) | 0.7184 (3) | 0.0386 (12) | |
O8 | −0.3172 (3) | 0.5755 (3) | 0.4907 (3) | 0.0337 (12) | |
O9 | 0.6329 (3) | 0.2856 (3) | 0.3860 (3) | 0.0348 (12) | |
O10 | 0.7486 (4) | 0.4036 (3) | 0.4066 (3) | 0.0473 (14) | |
O11 | 0.8096 (4) | 0.2567 (3) | 0.4274 (3) | 0.0461 (14) | |
O12 | 0.7401 (4) | 0.3202 (4) | 0.5238 (3) | 0.0459 (12) | |
O13 | 0.3669 (4) | 0.3483 (4) | 0.1218 (3) | 0.0554 (17) | |
O14 | 0.2028 (4) | 0.3146 (3) | 0.1222 (3) | 0.0456 (13) | |
O15 | 0.2457 (4) | 0.4611 (3) | 0.1012 (4) | 0.0475 (14) | |
O16 | 0.2304 (4) | 0.3536 (3) | −0.0051 (3) | 0.0456 (15) | |
N1 | 0.5705 (4) | 0.4626 (4) | 0.2200 (4) | 0.0279 (13) | |
N2 | 0.7675 (4) | 0.6898 (4) | 0.1092 (3) | 0.0250 (13) | |
N3 | 1.1844 (4) | 0.6049 (4) | −0.0317 (4) | 0.0279 (13) | |
N4 | 1.4075 (4) | 0.7478 (4) | −0.1858 (3) | 0.0267 (13) | |
N5 | 0.4237 (4) | 0.4215 (4) | 0.3272 (4) | 0.0255 (13) | |
N6 | 0.2143 (4) | 0.5847 (4) | 0.4829 (4) | 0.0273 (14) | |
N7 | −0.2166 (4) | 0.4968 (3) | 0.6034 (4) | 0.0262 (13) | |
N8 | −0.4272 (4) | 0.7030 (4) | 0.7195 (4) | 0.0259 (13) | |
C1 | 0.5112 (5) | 0.5348 (5) | 0.1956 (4) | 0.0300 (17) | |
H1 | 0.4429 | 0.5327 | 0.1962 | 0.036* | |
C2 | 0.5454 (5) | 0.6118 (5) | 0.1697 (4) | 0.0275 (16) | |
H2 | 0.5009 | 0.6615 | 0.1535 | 0.033* | |
C3 | 0.6433 (5) | 0.6177 (4) | 0.1670 (4) | 0.0235 (15) | |
C4 | 0.7050 (5) | 0.5436 (5) | 0.1926 (5) | 0.0309 (17) | |
H4 | 0.7737 | 0.5450 | 0.1929 | 0.037* | |
C5 | 0.6667 (5) | 0.4673 (5) | 0.2177 (5) | 0.0288 (18) | |
H5 | 0.7097 | 0.4166 | 0.2338 | 0.035* | |
C6 | 0.6805 (5) | 0.7025 (5) | 0.1382 (5) | 0.0334 (18) | |
H6A | 0.6235 | 0.7289 | 0.0915 | 0.040* | |
H6B | 0.6998 | 0.7453 | 0.1860 | 0.040* | |
C7 | 0.7474 (5) | 0.6491 (5) | 0.0300 (4) | 0.0277 (16) | |
C8 | 0.8345 (5) | 0.6377 (4) | −0.0021 (4) | 0.0253 (15) | |
C9 | 0.9324 (5) | 0.6671 (4) | 0.0489 (4) | 0.0233 (15) | |
C10 | 0.9506 (5) | 0.7083 (4) | 0.1283 (4) | 0.0250 (15) | |
C11 | 0.8636 (5) | 0.7225 (5) | 0.1604 (4) | 0.0286 (16) | |
C12 | 1.0484 (5) | 0.7322 (5) | 0.1778 (5) | 0.0348 (18) | |
H12 | 1.0598 | 0.7617 | 0.2304 | 0.042* | |
C13 | 1.1309 (5) | 0.7127 (5) | 0.1498 (5) | 0.0346 (18) | |
H13 | 1.1982 | 0.7282 | 0.1847 | 0.041* | |
C14 | 1.1170 (5) | 0.6712 (5) | 0.0723 (4) | 0.0278 (16) | |
C15 | 1.0170 (5) | 0.6497 (4) | 0.0201 (4) | 0.0247 (15) | |
C16 | 0.9992 (5) | 0.6096 (4) | −0.0594 (4) | 0.0261 (15) | |
C17 | 0.9001 (5) | 0.5854 (4) | −0.1093 (4) | 0.0302 (16) | |
H17 | 0.8882 | 0.5599 | −0.1638 | 0.036* | |
C18 | 0.8194 (5) | 0.5987 (5) | −0.0794 (4) | 0.0304 (16) | |
H18 | 0.7525 | 0.5806 | −0.1130 | 0.036* | |
C19 | 1.2064 (5) | 0.6496 (5) | 0.0465 (5) | 0.0308 (17) | |
C20 | 1.0874 (5) | 0.5877 (4) | −0.0886 (5) | 0.0313 (17) | |
C21 | 1.2726 (5) | 0.5690 (5) | −0.0514 (5) | 0.0328 (17) | |
H21A | 1.2511 | 0.5147 | −0.0862 | 0.039* | |
H21B | 1.3263 | 0.5518 | 0.0024 | 0.039* | |
C22 | 1.3177 (5) | 0.6342 (5) | −0.0986 (5) | 0.0306 (17) | |
C23 | 1.4180 (5) | 0.6610 (5) | −0.0633 (4) | 0.0323 (17) | |
H23 | 1.4580 | 0.6414 | −0.0082 | 0.039* | |
C24 | 1.4606 (6) | 0.7174 (5) | −0.1095 (5) | 0.0352 (18) | |
H24 | 1.5303 | 0.7345 | −0.0851 | 0.042* | |
C25 | 1.3101 (6) | 0.7199 (5) | −0.2205 (5) | 0.039 (2) | |
H25 | 1.2722 | 0.7386 | −0.2765 | 0.047* | |
C26 | 1.2629 (5) | 0.6653 (6) | −0.1785 (5) | 0.042 (2) | |
H26 | 1.1931 | 0.6493 | −0.2044 | 0.051* | |
C27 | 0.4844 (5) | 0.4685 (4) | 0.3919 (4) | 0.0238 (15) | |
H27 | 0.5563 | 0.4604 | 0.4068 | 0.029* | |
C28 | 0.4497 (5) | 0.5279 (4) | 0.4384 (4) | 0.0266 (15) | |
H28 | 0.4968 | 0.5590 | 0.4845 | 0.032* | |
C29 | 0.3454 (5) | 0.5421 (4) | 0.4176 (4) | 0.0246 (15) | |
C30 | 0.2815 (5) | 0.4939 (5) | 0.3507 (5) | 0.0344 (18) | |
H30 | 0.2094 | 0.5015 | 0.3343 | 0.041* | |
C31 | 0.3226 (5) | 0.4342 (5) | 0.3075 (5) | 0.0302 (18) | |
H31 | 0.2773 | 0.4010 | 0.2620 | 0.036* | |
C32 | 0.3070 (5) | 0.6123 (5) | 0.4637 (5) | 0.0296 (16) | |
H32A | 0.3618 | 0.6270 | 0.5176 | 0.035* | |
H32B | 0.2912 | 0.6668 | 0.4285 | 0.035* | |
C33 | 0.2305 (5) | 0.5381 (4) | 0.5581 (4) | 0.0277 (16) | |
C34 | 0.1187 (5) | 0.6149 (5) | 0.4277 (5) | 0.0330 (17) | |
C35 | 0.0299 (5) | 0.5984 (4) | 0.4569 (4) | 0.0233 (15) | |
C36 | 0.0412 (5) | 0.5492 (4) | 0.5294 (4) | 0.0234 (15) | |
C37 | 0.1386 (5) | 0.5160 (5) | 0.5810 (4) | 0.0263 (16) | |
C38 | 0.1481 (5) | 0.4675 (5) | 0.6522 (5) | 0.0326 (17) | |
H38 | 0.2135 | 0.4464 | 0.6863 | 0.039* | |
C39 | 0.0605 (5) | 0.4483 (5) | 0.6757 (5) | 0.0318 (17) | |
H39 | 0.0671 | 0.4135 | 0.7248 | 0.038* | |
C40 | −0.0332 (5) | 0.4800 (4) | 0.6275 (4) | 0.0232 (15) | |
C41 | −0.0453 (5) | 0.5303 (4) | 0.5540 (4) | 0.0201 (14) | |
C42 | −0.1405 (5) | 0.5640 (4) | 0.5043 (4) | 0.0247 (15) | |
C43 | −0.1506 (5) | 0.6135 (5) | 0.4332 (4) | 0.0291 (16) | |
H43 | −0.2157 | 0.6365 | 0.4005 | 0.035* | |
C44 | −0.0645 (5) | 0.6303 (5) | 0.4083 (4) | 0.0316 (16) | |
H44 | −0.0716 | 0.6634 | 0.3582 | 0.038* | |
C45 | −0.1220 (5) | 0.4610 (4) | 0.6551 (5) | 0.0256 (16) | |
C46 | −0.2314 (5) | 0.5473 (4) | 0.5296 (5) | 0.0265 (17) | |
C47 | −0.3080 (5) | 0.4757 (5) | 0.6265 (5) | 0.0301 (16) | |
H47A | −0.2912 | 0.4277 | 0.6695 | 0.036* | |
H47B | −0.3630 | 0.4538 | 0.5755 | 0.036* | |
C48 | −0.2889 (5) | 0.6327 (5) | 0.6871 (5) | 0.0306 (17) | |
H48 | −0.2217 | 0.6369 | 0.6843 | 0.037* | |
C49 | −0.3322 (5) | 0.7024 (5) | 0.7165 (5) | 0.0332 (19) | |
H49 | −0.2914 | 0.7538 | 0.7360 | 0.040* | |
C50 | −0.4810 (5) | 0.6287 (5) | 0.6956 (4) | 0.0284 (16) | |
H50 | −0.5484 | 0.6269 | 0.6983 | 0.034* | |
C51 | −0.4447 (5) | 0.5541 (5) | 0.6671 (5) | 0.0316 (17) | |
H51 | −0.4858 | 0.5023 | 0.6514 | 0.038* | |
C52 | −0.3466 (5) | 0.5563 (4) | 0.6618 (4) | 0.0253 (15) | |
C53 | 1.0223 (7) | 0.8768 (6) | −0.1039 (6) | 0.057 (2) | |
H53 | 0.9681 | 0.8312 | −0.1290 | 0.068* | |
C54 | 0.4576 (5) | 0.2365 (6) | 0.6078 (5) | 0.0422 (19) | |
H54 | 0.4329 | 0.1738 | 0.5970 | 0.051* | |
C55 | 0.5375 (6) | 0.4452 (6) | 0.9124 (5) | 0.047 (2) | |
H55 | 0.5767 | 0.5021 | 0.9269 | 0.056* | |
C56 | −0.0290 (6) | 0.7952 (6) | 0.6085 (6) | 0.054 (2) | |
H56 | 0.0032 | 0.7707 | 0.5677 | 0.065* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0236 (2) | 0.0257 (2) | 0.0290 (2) | −0.00186 (19) | 0.01731 (17) | −0.0044 (2) |
Cl1 | 0.0289 (8) | 0.0238 (10) | 0.0336 (9) | 0.0005 (7) | 0.0098 (7) | 0.0019 (8) |
Cl2 | 0.0312 (9) | 0.0246 (9) | 0.0322 (10) | −0.0007 (7) | 0.0073 (7) | 0.0016 (7) |
Cl3 | 0.0817 (18) | 0.0569 (15) | 0.0694 (16) | 0.0053 (12) | 0.0210 (13) | −0.0109 (12) |
Cl4 | 0.0826 (18) | 0.0541 (15) | 0.0798 (18) | 0.0179 (13) | 0.0199 (14) | −0.0005 (13) |
Cl5 | 0.0682 (16) | 0.099 (2) | 0.0953 (19) | 0.0359 (17) | 0.0283 (14) | 0.005 (2) |
Cl6A | 0.065 (4) | 0.063 (7) | 0.073 (5) | 0.015 (5) | 0.022 (3) | −0.015 (4) |
Cl6B | 0.046 (5) | 0.058 (12) | 0.097 (15) | 0.013 (6) | 0.021 (5) | −0.031 (12) |
Cl7 | 0.113 (2) | 0.0781 (18) | 0.0525 (15) | −0.0222 (16) | 0.0203 (14) | 0.0166 (13) |
Cl8 | 0.0493 (13) | 0.0854 (18) | 0.0520 (14) | −0.0036 (12) | 0.0062 (11) | −0.0085 (13) |
Cl9 | 0.0739 (17) | 0.129 (3) | 0.099 (2) | 0.0483 (18) | 0.0253 (16) | −0.0238 (19) |
Cl10 | 0.0974 (18) | 0.0519 (13) | 0.0501 (13) | 0.0142 (12) | 0.0368 (13) | 0.0099 (10) |
Cl11 | 0.0703 (15) | 0.0655 (15) | 0.0407 (13) | 0.0020 (12) | 0.0140 (11) | −0.0017 (11) |
Cl12 | 0.0591 (14) | 0.0521 (14) | 0.0696 (16) | −0.0045 (11) | 0.0061 (12) | 0.0040 (12) |
Cl13 | 0.0652 (15) | 0.084 (2) | 0.094 (2) | 0.0235 (14) | −0.0089 (14) | −0.0117 (16) |
Cl14 | 0.0806 (18) | 0.0626 (17) | 0.0848 (19) | −0.0098 (13) | 0.0290 (15) | 0.0086 (14) |
O1 | 0.046 (3) | 0.043 (3) | 0.033 (3) | −0.001 (2) | 0.019 (2) | −0.009 (2) |
O2 | 0.021 (3) | 0.043 (3) | 0.036 (3) | −0.009 (2) | 0.008 (2) | −0.003 (2) |
O3 | 0.021 (3) | 0.043 (3) | 0.047 (3) | −0.003 (2) | 0.013 (2) | 0.006 (2) |
O4 | 0.039 (3) | 0.052 (3) | 0.042 (3) | −0.008 (2) | 0.023 (3) | −0.013 (3) |
O5 | 0.021 (3) | 0.044 (3) | 0.052 (3) | 0.004 (2) | 0.014 (2) | 0.003 (3) |
O6 | 0.036 (3) | 0.056 (4) | 0.040 (3) | 0.004 (2) | 0.022 (2) | 0.011 (3) |
O7 | 0.038 (3) | 0.046 (3) | 0.037 (3) | 0.004 (2) | 0.019 (2) | 0.013 (3) |
O8 | 0.022 (3) | 0.039 (3) | 0.041 (3) | 0.000 (2) | 0.011 (2) | −0.006 (2) |
O9 | 0.029 (3) | 0.045 (3) | 0.028 (3) | −0.003 (2) | 0.005 (2) | −0.003 (2) |
O10 | 0.056 (4) | 0.031 (3) | 0.056 (4) | −0.008 (3) | 0.019 (3) | 0.011 (3) |
O11 | 0.040 (3) | 0.044 (3) | 0.056 (4) | 0.016 (2) | 0.018 (3) | 0.003 (3) |
O12 | 0.059 (3) | 0.050 (3) | 0.026 (2) | −0.010 (3) | 0.011 (2) | 0.002 (3) |
O13 | 0.034 (3) | 0.089 (5) | 0.039 (3) | 0.019 (3) | 0.006 (2) | 0.001 (3) |
O14 | 0.059 (3) | 0.031 (3) | 0.050 (3) | −0.016 (2) | 0.022 (3) | 0.008 (2) |
O15 | 0.072 (4) | 0.022 (3) | 0.063 (4) | 0.011 (3) | 0.043 (3) | 0.008 (2) |
O16 | 0.055 (3) | 0.047 (4) | 0.030 (3) | −0.010 (2) | 0.008 (2) | −0.002 (2) |
N1 | 0.024 (3) | 0.037 (4) | 0.027 (3) | −0.003 (3) | 0.014 (3) | 0.000 (3) |
N2 | 0.028 (3) | 0.025 (3) | 0.027 (3) | −0.002 (2) | 0.016 (3) | 0.002 (2) |
N3 | 0.023 (3) | 0.033 (3) | 0.033 (3) | 0.001 (3) | 0.015 (3) | 0.007 (3) |
N4 | 0.023 (3) | 0.032 (3) | 0.029 (3) | 0.002 (3) | 0.014 (3) | 0.008 (3) |
N5 | 0.025 (3) | 0.028 (3) | 0.030 (3) | −0.004 (2) | 0.018 (3) | −0.005 (3) |
N6 | 0.019 (3) | 0.032 (3) | 0.035 (3) | −0.002 (2) | 0.014 (3) | −0.010 (3) |
N7 | 0.026 (3) | 0.021 (3) | 0.038 (3) | 0.001 (2) | 0.018 (3) | −0.001 (3) |
N8 | 0.018 (3) | 0.036 (4) | 0.026 (3) | −0.001 (3) | 0.010 (2) | −0.003 (3) |
C1 | 0.022 (4) | 0.034 (4) | 0.041 (4) | −0.001 (3) | 0.019 (3) | 0.002 (4) |
C2 | 0.029 (4) | 0.030 (4) | 0.027 (4) | 0.001 (3) | 0.013 (3) | −0.005 (3) |
C3 | 0.024 (4) | 0.027 (4) | 0.020 (3) | −0.003 (3) | 0.008 (3) | 0.002 (3) |
C4 | 0.016 (4) | 0.043 (5) | 0.037 (4) | −0.004 (3) | 0.013 (3) | 0.005 (4) |
C5 | 0.025 (4) | 0.031 (4) | 0.032 (4) | 0.007 (3) | 0.012 (3) | 0.010 (3) |
C6 | 0.025 (4) | 0.035 (4) | 0.047 (5) | 0.004 (3) | 0.020 (3) | 0.002 (3) |
C7 | 0.023 (4) | 0.030 (4) | 0.032 (4) | −0.003 (3) | 0.011 (3) | 0.008 (3) |
C8 | 0.020 (3) | 0.029 (4) | 0.026 (4) | 0.002 (3) | 0.006 (3) | 0.007 (3) |
C9 | 0.025 (4) | 0.022 (4) | 0.025 (4) | 0.000 (3) | 0.011 (3) | 0.009 (3) |
C10 | 0.027 (4) | 0.023 (4) | 0.028 (4) | 0.004 (3) | 0.013 (3) | 0.001 (3) |
C11 | 0.030 (4) | 0.027 (4) | 0.032 (4) | −0.002 (3) | 0.015 (3) | 0.002 (3) |
C12 | 0.032 (4) | 0.042 (5) | 0.030 (4) | −0.016 (3) | 0.011 (3) | −0.009 (3) |
C13 | 0.029 (4) | 0.043 (5) | 0.031 (4) | −0.009 (3) | 0.008 (3) | 0.001 (3) |
C14 | 0.022 (4) | 0.029 (4) | 0.034 (4) | −0.004 (3) | 0.011 (3) | 0.004 (3) |
C15 | 0.023 (4) | 0.020 (4) | 0.031 (4) | −0.002 (3) | 0.008 (3) | 0.004 (3) |
C16 | 0.032 (4) | 0.024 (4) | 0.028 (4) | 0.003 (3) | 0.019 (3) | 0.008 (3) |
C17 | 0.030 (4) | 0.035 (4) | 0.025 (4) | −0.008 (3) | 0.010 (3) | −0.005 (3) |
C18 | 0.021 (4) | 0.035 (4) | 0.036 (4) | −0.007 (3) | 0.011 (3) | 0.000 (3) |
C19 | 0.024 (4) | 0.028 (4) | 0.044 (4) | −0.001 (3) | 0.017 (3) | 0.010 (3) |
C20 | 0.039 (4) | 0.026 (4) | 0.037 (4) | −0.002 (3) | 0.024 (4) | 0.007 (3) |
C21 | 0.032 (4) | 0.031 (4) | 0.043 (5) | 0.007 (3) | 0.021 (4) | 0.012 (3) |
C22 | 0.029 (4) | 0.032 (4) | 0.040 (4) | 0.006 (3) | 0.024 (3) | 0.001 (3) |
C23 | 0.037 (4) | 0.035 (4) | 0.025 (4) | 0.002 (3) | 0.010 (3) | 0.007 (3) |
C24 | 0.036 (4) | 0.035 (4) | 0.039 (4) | −0.004 (3) | 0.018 (3) | 0.000 (3) |
C25 | 0.026 (4) | 0.054 (5) | 0.039 (5) | 0.000 (4) | 0.014 (3) | 0.018 (4) |
C26 | 0.017 (4) | 0.057 (5) | 0.049 (5) | 0.003 (3) | 0.007 (3) | 0.025 (4) |
C27 | 0.018 (3) | 0.028 (4) | 0.027 (4) | −0.001 (3) | 0.011 (3) | −0.003 (3) |
C28 | 0.024 (4) | 0.025 (4) | 0.034 (4) | 0.000 (3) | 0.014 (3) | −0.002 (3) |
C29 | 0.026 (4) | 0.024 (4) | 0.028 (4) | −0.005 (3) | 0.014 (3) | −0.007 (3) |
C30 | 0.021 (4) | 0.045 (5) | 0.037 (4) | 0.000 (3) | 0.010 (3) | −0.008 (3) |
C31 | 0.028 (4) | 0.031 (4) | 0.031 (4) | −0.004 (3) | 0.009 (3) | −0.009 (3) |
C32 | 0.024 (4) | 0.031 (4) | 0.039 (4) | −0.003 (3) | 0.018 (3) | −0.007 (3) |
C33 | 0.026 (4) | 0.024 (4) | 0.034 (4) | 0.005 (3) | 0.011 (3) | −0.004 (3) |
C34 | 0.036 (4) | 0.029 (4) | 0.038 (4) | −0.001 (3) | 0.019 (4) | −0.003 (3) |
C35 | 0.019 (4) | 0.024 (4) | 0.029 (4) | 0.001 (3) | 0.012 (3) | −0.005 (3) |
C36 | 0.022 (4) | 0.026 (4) | 0.024 (4) | 0.001 (3) | 0.009 (3) | −0.006 (3) |
C37 | 0.025 (4) | 0.029 (4) | 0.024 (4) | 0.009 (3) | 0.006 (3) | −0.001 (3) |
C38 | 0.023 (4) | 0.037 (4) | 0.035 (4) | 0.006 (3) | 0.006 (3) | −0.005 (3) |
C39 | 0.033 (4) | 0.034 (4) | 0.033 (4) | −0.001 (3) | 0.018 (3) | 0.005 (3) |
C40 | 0.022 (4) | 0.017 (3) | 0.034 (4) | 0.000 (3) | 0.015 (3) | −0.007 (3) |
C41 | 0.015 (3) | 0.025 (4) | 0.022 (3) | −0.002 (3) | 0.008 (3) | −0.004 (3) |
C42 | 0.022 (4) | 0.026 (4) | 0.029 (4) | −0.002 (3) | 0.012 (3) | −0.006 (3) |
C43 | 0.025 (4) | 0.035 (4) | 0.028 (4) | 0.005 (3) | 0.009 (3) | 0.003 (3) |
C44 | 0.033 (4) | 0.038 (4) | 0.027 (4) | 0.009 (3) | 0.015 (3) | 0.002 (3) |
C45 | 0.030 (4) | 0.014 (3) | 0.036 (4) | −0.001 (3) | 0.015 (3) | −0.006 (3) |
C46 | 0.022 (4) | 0.027 (4) | 0.032 (4) | 0.000 (3) | 0.011 (3) | −0.008 (3) |
C47 | 0.027 (4) | 0.029 (4) | 0.042 (4) | 0.002 (3) | 0.021 (3) | 0.000 (3) |
C48 | 0.017 (4) | 0.036 (4) | 0.040 (4) | −0.001 (3) | 0.011 (3) | −0.006 (4) |
C49 | 0.028 (4) | 0.034 (5) | 0.039 (5) | −0.002 (3) | 0.013 (4) | −0.009 (4) |
C50 | 0.021 (4) | 0.036 (4) | 0.030 (4) | 0.001 (3) | 0.012 (3) | 0.004 (3) |
C51 | 0.028 (4) | 0.029 (4) | 0.042 (5) | 0.000 (3) | 0.018 (3) | −0.004 (3) |
C52 | 0.021 (4) | 0.031 (4) | 0.028 (4) | 0.001 (3) | 0.013 (3) | 0.003 (3) |
C53 | 0.059 (6) | 0.042 (5) | 0.068 (6) | −0.001 (4) | 0.020 (5) | −0.021 (5) |
C54 | 0.036 (4) | 0.043 (5) | 0.046 (5) | 0.001 (4) | 0.013 (4) | −0.005 (4) |
C55 | 0.046 (5) | 0.045 (5) | 0.052 (5) | 0.002 (4) | 0.020 (4) | −0.013 (4) |
C56 | 0.053 (5) | 0.052 (6) | 0.053 (5) | 0.020 (4) | 0.011 (4) | 0.002 (4) |
Geometric parameters (Å, º) top
Cd1—N4i | 2.314 (5) | C9—C15 | 1.430 (9) |
Cd1—N8ii | 2.318 (6) | C10—C12 | 1.380 (9) |
Cd1—N1 | 2.326 (6) | C10—C11 | 1.487 (9) |
Cd1—N5 | 2.328 (5) | C12—C13 | 1.401 (10) |
Cd1—O13 | 2.395 (5) | C12—H12 | 0.9500 |
Cd1—O9 | 2.434 (4) | C13—C14 | 1.390 (10) |
Cl1—O11 | 1.420 (5) | C13—H13 | 0.9500 |
Cl1—O12 | 1.432 (5) | C14—C15 | 1.406 (9) |
Cl1—O10 | 1.432 (5) | C14—C19 | 1.475 (9) |
Cl1—O9 | 1.467 (5) | C15—C16 | 1.404 (9) |
Cl2—O16 | 1.415 (5) | C16—C17 | 1.396 (9) |
Cl2—O15 | 1.428 (5) | C16—C20 | 1.494 (9) |
Cl2—O14 | 1.440 (5) | C17—C18 | 1.382 (9) |
Cl2—O13 | 1.447 (5) | C17—H17 | 0.9500 |
Cl3—C53 | 1.750 (9) | C18—H18 | 0.9500 |
Cl4—C53 | 1.744 (10) | C21—C22 | 1.517 (9) |
Cl5—C53 | 1.773 (9) | C21—H21A | 0.9900 |
Cl6A—C54 | 1.772 (15) | C21—H21B | 0.9900 |
Cl6B—C54 | 1.734 (19) | C22—C23 | 1.376 (9) |
Cl7—C54 | 1.757 (8) | C22—C26 | 1.379 (10) |
Cl8—C54 | 1.741 (7) | C23—C24 | 1.402 (10) |
Cl9—C55 | 1.762 (8) | C23—H23 | 0.9500 |
Cl10—C55 | 1.754 (9) | C24—H24 | 0.9500 |
Cl11—C55 | 1.754 (8) | C25—C26 | 1.378 (10) |
Cl12—C56 | 1.781 (9) | C25—H25 | 0.9500 |
Cl13—C56 | 1.738 (8) | C26—H26 | 0.9500 |
Cl14—C56 | 1.712 (9) | C27—C28 | 1.371 (9) |
O1—C11 | 1.202 (8) | C27—H27 | 0.9500 |
O2—C7 | 1.222 (7) | C28—C29 | 1.386 (8) |
O3—C19 | 1.216 (8) | C28—H28 | 0.9500 |
O4—C20 | 1.209 (8) | C29—C30 | 1.378 (9) |
O5—C33 | 1.218 (7) | C29—C32 | 1.504 (9) |
O6—C34 | 1.196 (8) | C30—C31 | 1.387 (10) |
O7—C45 | 1.208 (8) | C30—H30 | 0.9500 |
O8—C46 | 1.226 (8) | C31—H31 | 0.9500 |
N1—C1 | 1.342 (9) | C32—H32A | 0.9900 |
N1—C5 | 1.348 (8) | C32—H32B | 0.9900 |
N2—C7 | 1.398 (8) | C33—C37 | 1.483 (9) |
N2—C11 | 1.410 (8) | C34—C35 | 1.487 (9) |
N2—C6 | 1.453 (8) | C35—C44 | 1.376 (9) |
N3—C20 | 1.388 (9) | C35—C36 | 1.383 (9) |
N3—C19 | 1.409 (9) | C36—C41 | 1.418 (8) |
N3—C21 | 1.469 (8) | C36—C37 | 1.428 (9) |
N4—C24 | 1.321 (8) | C37—C38 | 1.362 (10) |
N4—C25 | 1.347 (9) | C38—C39 | 1.424 (9) |
N4—Cd1iii | 2.314 (5) | C38—H38 | 0.9500 |
N5—C27 | 1.330 (8) | C39—C40 | 1.365 (9) |
N5—C31 | 1.341 (8) | C39—H39 | 0.9500 |
N6—C33 | 1.389 (9) | C40—C41 | 1.404 (9) |
N6—C34 | 1.413 (9) | C40—C45 | 1.477 (9) |
N6—C32 | 1.481 (8) | C41—C42 | 1.398 (9) |
N7—C46 | 1.402 (9) | C42—C43 | 1.369 (9) |
N7—C45 | 1.414 (8) | C42—C46 | 1.475 (9) |
N7—C47 | 1.476 (8) | C43—C44 | 1.410 (9) |
N8—C50 | 1.330 (9) | C43—H43 | 0.9500 |
N8—C49 | 1.333 (8) | C44—H44 | 0.9500 |
N8—Cd1iv | 2.318 (6) | C47—C52 | 1.521 (9) |
C1—C2 | 1.374 (10) | C47—H47A | 0.9900 |
C1—H1 | 0.9500 | C47—H47B | 0.9900 |
C2—C3 | 1.374 (9) | C48—C49 | 1.377 (10) |
C2—H2 | 0.9500 | C48—C52 | 1.385 (9) |
C3—C4 | 1.383 (9) | C48—H48 | 0.9500 |
C3—C6 | 1.513 (9) | C49—H49 | 0.9500 |
C4—C5 | 1.387 (10) | C50—C51 | 1.377 (10) |
C4—H4 | 0.9500 | C50—H50 | 0.9500 |
C5—H5 | 0.9500 | C51—C52 | 1.390 (9) |
C6—H6A | 0.9900 | C51—H51 | 0.9500 |
C6—H6B | 0.9900 | C53—H53 | 1.0000 |
C7—C8 | 1.483 (9) | C54—H54 | 1.0000 |
C8—C18 | 1.368 (9) | C55—H55 | 1.0000 |
C8—C9 | 1.412 (9) | C56—H56 | 1.0000 |
C9—C10 | 1.407 (9) | | |
| | | |
N4i—Cd1—N8ii | 89.26 (19) | C26—C22—C21 | 122.2 (7) |
N4i—Cd1—N1 | 91.2 (2) | C22—C23—C24 | 119.4 (7) |
N8ii—Cd1—N1 | 176.3 (2) | C22—C23—H23 | 120.3 |
N4i—Cd1—N5 | 176.2 (2) | C24—C23—H23 | 120.3 |
N8ii—Cd1—N5 | 93.5 (2) | N4—C24—C23 | 122.6 (7) |
N1—Cd1—N5 | 86.24 (19) | N4—C24—H24 | 118.7 |
N4i—Cd1—O13 | 89.40 (19) | C23—C24—H24 | 118.7 |
N8ii—Cd1—O13 | 89.5 (2) | N4—C25—C26 | 123.0 (7) |
N1—Cd1—O13 | 86.8 (2) | N4—C25—H25 | 118.5 |
N5—Cd1—O13 | 93.26 (19) | C26—C25—H25 | 118.5 |
N4i—Cd1—O9 | 86.30 (18) | C25—C26—C22 | 119.5 (7) |
N8ii—Cd1—O9 | 80.46 (18) | C25—C26—H26 | 120.2 |
N1—Cd1—O9 | 103.20 (18) | C22—C26—H26 | 120.2 |
N5—Cd1—O9 | 91.55 (18) | N5—C27—C28 | 124.1 (6) |
O13—Cd1—O9 | 169.16 (18) | N5—C27—H27 | 118.0 |
O11—Cl1—O12 | 109.9 (3) | C28—C27—H27 | 118.0 |
O11—Cl1—O10 | 111.1 (3) | C27—C28—C29 | 119.4 (6) |
O12—Cl1—O10 | 111.0 (3) | C27—C28—H28 | 120.3 |
O11—Cl1—O9 | 109.2 (3) | C29—C28—H28 | 120.3 |
O12—Cl1—O9 | 107.9 (3) | C30—C29—C28 | 117.2 (6) |
O10—Cl1—O9 | 107.7 (3) | C30—C29—C32 | 122.9 (6) |
O16—Cl2—O15 | 112.0 (3) | C28—C29—C32 | 119.8 (6) |
O16—Cl2—O14 | 111.0 (3) | C29—C30—C31 | 119.9 (6) |
O15—Cl2—O14 | 109.4 (3) | C29—C30—H30 | 120.1 |
O16—Cl2—O13 | 108.5 (3) | C31—C30—H30 | 120.1 |
O15—Cl2—O13 | 108.3 (4) | N5—C31—C30 | 122.7 (7) |
O14—Cl2—O13 | 107.6 (3) | N5—C31—H31 | 118.7 |
Cl1—O9—Cd1 | 135.2 (3) | C30—C31—H31 | 118.7 |
Cl2—O13—Cd1 | 144.3 (3) | N6—C32—C29 | 113.0 (5) |
C1—N1—C5 | 117.3 (6) | N6—C32—H32A | 109.0 |
C1—N1—Cd1 | 120.4 (4) | C29—C32—H32A | 109.0 |
C5—N1—Cd1 | 122.1 (5) | N6—C32—H32B | 109.0 |
C7—N2—C11 | 125.3 (5) | C29—C32—H32B | 109.0 |
C7—N2—C6 | 116.5 (5) | H32A—C32—H32B | 107.8 |
C11—N2—C6 | 118.2 (6) | O5—C33—N6 | 120.5 (6) |
C20—N3—C19 | 125.8 (6) | O5—C33—C37 | 122.7 (6) |
C20—N3—C21 | 117.8 (6) | N6—C33—C37 | 116.8 (6) |
C19—N3—C21 | 116.3 (5) | O6—C34—N6 | 120.1 (6) |
C24—N4—C25 | 117.6 (6) | O6—C34—C35 | 124.4 (7) |
C24—N4—Cd1iii | 116.5 (4) | N6—C34—C35 | 115.5 (6) |
C25—N4—Cd1iii | 125.5 (5) | C44—C35—C36 | 120.8 (6) |
C27—N5—C31 | 116.8 (6) | C44—C35—C34 | 118.4 (6) |
C27—N5—Cd1 | 116.9 (4) | C36—C35—C34 | 120.7 (6) |
C31—N5—Cd1 | 126.3 (5) | C35—C36—C41 | 119.9 (6) |
C33—N6—C34 | 125.9 (6) | C35—C36—C37 | 121.6 (6) |
C33—N6—C32 | 116.4 (5) | C41—C36—C37 | 118.4 (6) |
C34—N6—C32 | 117.4 (6) | C38—C37—C36 | 120.8 (6) |
C46—N7—C45 | 125.3 (6) | C38—C37—C33 | 120.1 (6) |
C46—N7—C47 | 117.3 (5) | C36—C37—C33 | 119.1 (6) |
C45—N7—C47 | 117.4 (6) | C37—C38—C39 | 120.3 (7) |
C50—N8—C49 | 116.3 (6) | C37—C38—H38 | 119.9 |
C50—N8—Cd1iv | 121.1 (4) | C39—C38—H38 | 119.9 |
C49—N8—Cd1iv | 122.0 (5) | C40—C39—C38 | 119.8 (7) |
N1—C1—C2 | 122.6 (6) | C40—C39—H39 | 120.1 |
N1—C1—H1 | 118.7 | C38—C39—H39 | 120.1 |
C2—C1—H1 | 118.7 | C39—C40—C41 | 121.2 (6) |
C1—C2—C3 | 120.8 (6) | C39—C40—C45 | 118.4 (6) |
C1—C2—H2 | 119.6 | C41—C40—C45 | 120.4 (6) |
C3—C2—H2 | 119.6 | C42—C41—C40 | 121.9 (5) |
C2—C3—C4 | 116.9 (6) | C42—C41—C36 | 118.5 (6) |
C2—C3—C6 | 120.6 (6) | C40—C41—C36 | 119.6 (6) |
C4—C3—C6 | 122.5 (6) | C43—C42—C41 | 121.0 (6) |
C3—C4—C5 | 120.1 (6) | C43—C42—C46 | 119.3 (6) |
C3—C4—H4 | 119.9 | C41—C42—C46 | 119.6 (6) |
C5—C4—H4 | 119.9 | C42—C43—C44 | 120.0 (6) |
N1—C5—C4 | 122.3 (7) | C42—C43—H43 | 120.0 |
N1—C5—H5 | 118.9 | C44—C43—H43 | 120.0 |
C4—C5—H5 | 118.9 | C35—C44—C43 | 119.6 (6) |
N2—C6—C3 | 113.7 (6) | C35—C44—H44 | 120.2 |
N2—C6—H6A | 108.8 | C43—C44—H44 | 120.2 |
C3—C6—H6A | 108.8 | O7—C45—N7 | 120.1 (6) |
N2—C6—H6B | 108.8 | O7—C45—C40 | 124.1 (6) |
C3—C6—H6B | 108.8 | N7—C45—C40 | 115.8 (6) |
H6A—C6—H6B | 107.7 | O8—C46—N7 | 119.0 (6) |
O2—C7—N2 | 119.8 (6) | O8—C46—C42 | 124.0 (7) |
O2—C7—C8 | 122.7 (6) | N7—C46—C42 | 117.0 (6) |
N2—C7—C8 | 117.5 (5) | N7—C47—C52 | 111.8 (5) |
C18—C8—C9 | 121.2 (6) | N7—C47—H47A | 109.3 |
C18—C8—C7 | 120.1 (6) | C52—C47—H47A | 109.3 |
C9—C8—C7 | 118.6 (6) | N7—C47—H47B | 109.3 |
C10—C9—C8 | 122.8 (6) | C52—C47—H47B | 109.3 |
C10—C9—C15 | 119.1 (6) | H47A—C47—H47B | 107.9 |
C8—C9—C15 | 118.0 (6) | C49—C48—C52 | 117.8 (6) |
C12—C10—C9 | 120.7 (6) | C49—C48—H48 | 121.1 |
C12—C10—C11 | 120.0 (6) | C52—C48—H48 | 121.1 |
C9—C10—C11 | 119.3 (6) | N8—C49—C48 | 124.8 (7) |
O1—C11—N2 | 120.3 (6) | N8—C49—H49 | 117.6 |
O1—C11—C10 | 123.2 (6) | C48—C49—H49 | 117.6 |
N2—C11—C10 | 116.5 (6) | N8—C50—C51 | 123.9 (6) |
C10—C12—C13 | 119.5 (7) | N8—C50—H50 | 118.1 |
C10—C12—H12 | 120.2 | C51—C50—H50 | 118.1 |
C13—C12—H12 | 120.2 | C50—C51—C52 | 118.6 (6) |
C14—C13—C12 | 121.9 (6) | C50—C51—H51 | 120.7 |
C14—C13—H13 | 119.1 | C52—C51—H51 | 120.7 |
C12—C13—H13 | 119.1 | C48—C52—C51 | 118.5 (6) |
C13—C14—C15 | 118.8 (6) | C48—C52—C47 | 122.6 (6) |
C13—C14—C19 | 119.9 (6) | C51—C52—C47 | 118.8 (6) |
C15—C14—C19 | 121.2 (6) | Cl4—C53—Cl3 | 111.8 (5) |
C16—C15—C14 | 120.8 (6) | Cl4—C53—Cl5 | 111.2 (5) |
C16—C15—C9 | 119.3 (6) | Cl3—C53—Cl5 | 108.8 (5) |
C14—C15—C9 | 119.9 (6) | Cl4—C53—H53 | 108.3 |
C17—C16—C15 | 120.4 (6) | Cl3—C53—H53 | 108.3 |
C17—C16—C20 | 119.8 (6) | Cl5—C53—H53 | 108.3 |
C15—C16—C20 | 119.8 (6) | Cl6B—C54—Cl8 | 111.6 (9) |
C18—C17—C16 | 120.0 (6) | Cl6B—C54—Cl7 | 99 (3) |
C18—C17—H17 | 120.0 | Cl8—C54—Cl7 | 110.1 (4) |
C16—C17—H17 | 120.0 | Cl8—C54—Cl6A | 109.0 (6) |
C8—C18—C17 | 120.9 (6) | Cl7—C54—Cl6A | 118.9 (11) |
C8—C18—H18 | 119.5 | Cl8—C54—H54 | 106.0 |
C17—C18—H18 | 119.5 | Cl7—C54—H54 | 106.0 |
O3—C19—N3 | 121.1 (6) | Cl6A—C54—H54 | 106.0 |
O3—C19—C14 | 123.3 (7) | Cl10—C55—Cl11 | 110.0 (4) |
N3—C19—C14 | 115.5 (6) | Cl10—C55—Cl9 | 109.4 (5) |
O4—C20—N3 | 121.4 (6) | Cl11—C55—Cl9 | 109.3 (4) |
O4—C20—C16 | 122.0 (6) | Cl10—C55—H55 | 109.4 |
N3—C20—C16 | 116.6 (6) | Cl11—C55—H55 | 109.4 |
N3—C21—C22 | 113.2 (5) | Cl9—C55—H55 | 109.4 |
N3—C21—H21A | 108.9 | Cl14—C56—Cl13 | 112.0 (5) |
C22—C21—H21A | 108.9 | Cl14—C56—Cl12 | 111.4 (5) |
N3—C21—H21B | 108.9 | Cl13—C56—Cl12 | 109.8 (5) |
C22—C21—H21B | 108.9 | Cl14—C56—H56 | 107.8 |
H21A—C21—H21B | 107.8 | Cl13—C56—H56 | 107.8 |
C23—C22—C26 | 117.8 (6) | Cl12—C56—H56 | 107.8 |
C23—C22—C21 | 119.9 (7) | | |
Symmetry codes: (i) −x+2, y−1/2, −z; (ii) −x, y−1/2, −z+1; (iii) −x+2, y+1/2, −z; (iv) −x, y+1/2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C21—H21B···O15v | 0.99 | 2.65 | 3.144 (8) | 111 |
C24—H24···O2v | 0.95 | 2.48 | 3.073 (9) | 120 |
C24—H24···O13iii | 0.95 | 2.43 | 3.155 (9) | 133 |
C25—H25···O11iii | 0.95 | 2.41 | 3.341 (9) | 168 |
C26—H26···O4 | 0.95 | 2.47 | 3.191 (9) | 133 |
C27—H27···O8v | 0.95 | 2.53 | 3.139 (8) | 122 |
C28—H28···O8v | 0.95 | 2.56 | 3.134 (8) | 120 |
C31—H31···O14 | 0.95 | 2.57 | 3.484 (9) | 162 |
C32—H32B···O12vi | 0.99 | 2.53 | 3.217 (9) | 127 |
C49—H49···O14iv | 0.95 | 2.45 | 3.179 (9) | 133 |
C50—H50···O5vii | 0.95 | 2.61 | 3.193 (9) | 120 |
C51—H51···O5vii | 0.95 | 2.59 | 3.165 (8) | 119 |
C53—H53···O14viii | 1.00 | 2.42 | 3.171 (10) | 131 |
C54—H54···O8ii | 1.00 | 2.31 | 3.199 (9) | 147 |
C55—H55···O2ix | 1.00 | 2.23 | 3.211 (10) | 166 |
C56—H56···O11vi | 1.00 | 2.57 | 3.336 (10) | 133 |
Symmetry codes: (ii) −x, y−1/2, −z+1; (iii) −x+2, y+1/2, −z; (iv) −x, y+1/2, −z+1; (v) x+1, y, z; (vi) −x+1, y+1/2, −z+1; (vii) x−1, y, z; (viii) −x+1, y+1/2, −z; (ix) x, y, z+1. |
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