The asymmetric unit of the title compound, [Zn2{O2C(CF2)8CO2}(C12H8N2)4(H2O)2](C10F16O4)·[Zn{O2C(CF2)8CO2}(C12H8N2)(H2O)3]·3.32H2O, contains a neutral mononuclear [ZnL(phen)(H2O)3] complex (phen is 1,10-phenanthroline and L is perfluorosebacate), one half each of a centrosymmetric [Zn2L(phen)4(H2O)2]2+ binuclear complex and an uncoordinated centrosymmetric L ligand, and 1.66 water molecules of solvation. The ZnII atoms in both the mononuclear and the binuclear complexes are six-coordinated in a distorted octahedral geometry.
Supporting information
CCDC reference: 618161
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.045
- wR factor = 0.122
- Data-to-parameter ratio = 14.7
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D H8A .. H13B .. 2.08 Ang.
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 45.00 A 3
PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.840(19) ...... 2.11 su-Ra
O7 -H7A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.82(4), Rep 0.820(19) ...... 2.11 su-Ra
O8 -H8B 1.555 1.555
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C112 H70.63 F64 N12 O27.32
Atom count from _chemical_formula_moiety:C112 H70.64 F64 N12 O27.32
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
(µ-Perfluorosebacato-
κ2O:
O')bis[aquabis(1,10-phenanthroline-
κ2N,
N')zinc(II)] perfluorosebacate
bis[triaqua(perfluorosebacato-
κO)(1,10-phenanthroline-
κ2N,
N')zinc(II)] 3.32-hydrate
top
Crystal data top
[Zn2(C10F16O4)(C12H8N2)4(H2O)2](C10F16O4)·[Zn(C10F16O4)(C12H8N2)(H2O)3]·3.32H2O | Z = 1 |
Mr = 3499.05 | F(000) = 1741.2 |
Triclinic, P1 | Dx = 1.830 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 13.505 (2) Å | Cell parameters from 46049 reflections |
b = 15.271 (2) Å | θ = 1.8–28.0° |
c = 17.332 (3) Å | µ = 0.92 mm−1 |
α = 70.556 (12)° | T = 100 K |
β = 81.673 (13)° | Prism, colourless |
γ = 70.530 (11)° | 0.54 × 0.35 × 0.23 mm |
V = 3175.6 (9) Å3 | |
Data collection top
Stoe IPDS II diffractometer | 15080 independent reflections |
Radiation source: fine-focus sealed tube | 12163 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
Detector resolution: 6.67 pixels mm-1 | θmax = 27.9°, θmin = 1.8° |
ω scans | h = −17→17 |
Absorption correction: integration (X-RED32; Stoe & Cie, 2002) | k = −19→20 |
Tmin = 0.686, Tmax = 0.809 | l = −22→22 |
46049 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.122 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0623P)2 + 3.9061P] where P = (Fo2 + 2Fc2)/3 |
15080 reflections | (Δ/σ)max = 0.003 |
1028 parameters | Δρmax = 1.40 e Å−3 |
12 restraints | Δρmin = −0.78 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.7391 (2) | 0.5588 (2) | 0.26376 (18) | 0.0309 (6) | |
H1 | 0.7424 | 0.5346 | 0.3205 | 0.037* | |
C2 | 0.6712 (2) | 0.5352 (2) | 0.2256 (2) | 0.0350 (7) | |
H2 | 0.6286 | 0.4982 | 0.2567 | 0.042* | |
C3 | 0.6684 (2) | 0.5673 (2) | 0.1420 (2) | 0.0345 (6) | |
H3 | 0.6254 | 0.5506 | 0.1157 | 0.041* | |
C4 | 0.7311 (2) | 0.6256 (2) | 0.09623 (18) | 0.0281 (6) | |
C5 | 0.7337 (2) | 0.6624 (2) | 0.00878 (18) | 0.0329 (6) | |
H5 | 0.6934 | 0.6465 | −0.0206 | 0.040* | |
C6 | 0.7934 (2) | 0.7198 (2) | −0.03156 (18) | 0.0330 (6) | |
H6 | 0.7961 | 0.7403 | −0.0885 | 0.040* | |
C7 | 0.8530 (2) | 0.7501 (2) | 0.01086 (16) | 0.0268 (5) | |
C8 | 0.9086 (2) | 0.8177 (2) | −0.02842 (16) | 0.0293 (6) | |
H8 | 0.9108 | 0.8426 | −0.0852 | 0.035* | |
C9 | 0.9591 (2) | 0.8467 (2) | 0.01703 (16) | 0.0288 (6) | |
H9 | 0.9944 | 0.8925 | −0.0083 | 0.035* | |
C10 | 0.9569 (2) | 0.8061 (2) | 0.10262 (15) | 0.0237 (5) | |
H10 | 0.9916 | 0.8256 | 0.1334 | 0.028* | |
C11 | 0.8539 (2) | 0.71416 (19) | 0.09647 (15) | 0.0223 (5) | |
C12 | 0.7941 (2) | 0.6488 (2) | 0.13982 (16) | 0.0233 (5) | |
C13 | 1.0977 (2) | 0.5472 (2) | 0.14667 (16) | 0.0250 (5) | |
H13 | 1.0790 | 0.6079 | 0.1070 | 0.030* | |
C14 | 1.1800 (2) | 0.4722 (2) | 0.12811 (17) | 0.0281 (6) | |
H14 | 1.2161 | 0.4832 | 0.0776 | 0.034* | |
C15 | 1.2066 (2) | 0.3818 (2) | 0.18560 (17) | 0.0286 (6) | |
H15 | 1.2612 | 0.3308 | 0.1744 | 0.034* | |
C16 | 1.1510 (2) | 0.3668 (2) | 0.26175 (17) | 0.0261 (5) | |
C17 | 1.1750 (2) | 0.2752 (2) | 0.32563 (19) | 0.0320 (6) | |
H17 | 1.2258 | 0.2210 | 0.3159 | 0.038* | |
C18 | 1.1248 (2) | 0.2666 (2) | 0.39949 (19) | 0.0328 (6) | |
H18 | 1.1412 | 0.2064 | 0.4398 | 0.039* | |
C19 | 1.0465 (2) | 0.3484 (2) | 0.41731 (17) | 0.0277 (6) | |
C20 | 0.9955 (2) | 0.3452 (2) | 0.49433 (17) | 0.0305 (6) | |
H20 | 1.0129 | 0.2878 | 0.5377 | 0.037* | |
C21 | 0.9207 (2) | 0.4262 (2) | 0.50563 (16) | 0.0290 (6) | |
H21 | 0.8859 | 0.4239 | 0.5563 | 0.035* | |
C22 | 0.8968 (2) | 0.5130 (2) | 0.44000 (16) | 0.0267 (5) | |
H22 | 0.8453 | 0.5678 | 0.4479 | 0.032* | |
C23 | 1.0185 (2) | 0.4384 (2) | 0.35512 (15) | 0.0229 (5) | |
C24 | 1.0714 (2) | 0.44742 (19) | 0.27573 (15) | 0.0220 (5) | |
C25 | 0.8182 (2) | 0.8209 (2) | 0.31066 (16) | 0.0270 (5) | |
C26 | 0.7263 (3) | 0.8860 (2) | 0.3509 (2) | 0.0345 (6) | |
C27 | 0.6491 (3) | 0.8380 (3) | 0.4073 (2) | 0.0370 (7) | |
C28 | 0.5456 (2) | 0.9016 (2) | 0.44048 (19) | 0.0337 (6) | |
C29 | 0.5514 (3) | 0.9780 (3) | 0.4765 (2) | 0.0387 (7) | |
C30 | 0.5568 (2) | 0.4696 (2) | 0.51195 (17) | 0.0305 (6) | |
C31 | 0.5955 (2) | 0.4708 (2) | 0.59231 (16) | 0.0254 (5) | |
C32 | 0.5808 (2) | 0.5698 (2) | 0.60479 (16) | 0.0258 (5) | |
C33 | 0.6521 (2) | 0.5661 (2) | 0.66886 (16) | 0.0256 (5) | |
C34 | 0.6568 (2) | 0.4848 (2) | 0.75284 (15) | 0.0238 (5) | |
C35 | 0.4542 (2) | 0.8358 (2) | 0.85193 (16) | 0.0325 (6) | |
H35 | 0.4131 | 0.8150 | 0.8274 | 0.039* | |
C36 | 0.5260 (3) | 0.8819 (3) | 0.80270 (19) | 0.0387 (7) | |
H36 | 0.5333 | 0.8896 | 0.7469 | 0.046* | |
C37 | 0.5846 (2) | 0.9150 (2) | 0.83712 (19) | 0.0366 (7) | |
H37 | 0.6310 | 0.9470 | 0.8048 | 0.044* | |
C38 | 0.5746 (2) | 0.9008 (2) | 0.92224 (19) | 0.0305 (6) | |
C39 | 0.6338 (2) | 0.9321 (2) | 0.9637 (2) | 0.0355 (7) | |
H39 | 0.6784 | 0.9674 | 0.9336 | 0.043* | |
C40 | 0.6259 (2) | 0.9112 (2) | 1.0459 (2) | 0.0345 (7) | |
H40 | 0.6661 | 0.9315 | 1.0716 | 0.041* | |
C41 | 0.5570 (2) | 0.8584 (2) | 1.09435 (18) | 0.0283 (6) | |
C42 | 0.5475 (2) | 0.8330 (2) | 1.18006 (19) | 0.0323 (6) | |
H42 | 0.5888 | 0.8486 | 1.2088 | 0.039* | |
C43 | 0.4766 (2) | 0.7849 (2) | 1.22132 (18) | 0.0311 (6) | |
H43 | 0.4697 | 0.7676 | 1.2781 | 0.037* | |
C44 | 0.4151 (2) | 0.7621 (2) | 1.17733 (16) | 0.0271 (5) | |
H44 | 0.3666 | 0.7304 | 1.2059 | 0.032* | |
C45 | 0.4937 (2) | 0.83029 (19) | 1.05507 (17) | 0.0241 (5) | |
C46 | 0.5028 (2) | 0.8511 (2) | 0.96745 (17) | 0.0254 (5) | |
C47 | 0.2385 (2) | 0.6976 (2) | 0.90502 (15) | 0.0256 (5) | |
C48 | 0.1678 (2) | 0.7259 (2) | 0.83132 (15) | 0.0245 (5) | |
C49 | 0.2220 (2) | 0.7636 (2) | 0.74747 (15) | 0.0233 (5) | |
C50 | 0.1646 (2) | 0.7722 (2) | 0.67231 (14) | 0.0222 (5) | |
C51 | 0.1990 (2) | 0.8366 (2) | 0.58908 (15) | 0.0236 (5) | |
C52 | 0.1640 (2) | 0.8221 (2) | 0.51389 (14) | 0.0224 (5) | |
C53 | 0.1680 (2) | 0.9024 (2) | 0.43125 (15) | 0.0229 (5) | |
C54 | 0.1643 (2) | 0.86979 (19) | 0.35577 (14) | 0.0212 (5) | |
C55 | 0.1273 (2) | 0.9527 (2) | 0.27605 (15) | 0.0248 (5) | |
C56 | 0.1512 (2) | 0.91734 (19) | 0.19886 (14) | 0.0214 (5) | |
N1 | 0.79913 (17) | 0.61437 (17) | 0.22268 (14) | 0.0240 (4) | |
N2 | 0.90697 (17) | 0.74087 (16) | 0.14127 (12) | 0.0210 (4) | |
N3 | 1.04445 (17) | 0.53631 (16) | 0.21838 (13) | 0.0216 (4) | |
N4 | 0.94561 (18) | 0.51914 (17) | 0.36712 (13) | 0.0224 (4) | |
N5 | 0.44311 (19) | 0.82103 (18) | 0.93215 (13) | 0.0264 (5) | |
N6 | 0.42296 (18) | 0.78383 (16) | 1.09631 (13) | 0.0226 (4) | |
O1 | 1.05782 (15) | 0.67892 (14) | 0.29094 (11) | 0.0227 (4) | |
H1A | 1.057 (3) | 0.7357 (16) | 0.282 (2) | 0.034* | |
H1B | 1.1156 (19) | 0.644 (2) | 0.278 (2) | 0.034* | |
O2 | 0.82544 (16) | 0.73301 (15) | 0.33026 (12) | 0.0295 (4) | |
O3 | 0.87687 (19) | 0.86375 (17) | 0.26480 (14) | 0.0401 (5) | |
O4 | 0.73773 (16) | 0.41427 (15) | 0.76271 (12) | 0.0291 (4) | |
O5 | 0.57842 (16) | 0.50037 (16) | 0.79911 (12) | 0.0307 (4) | |
O6 | 0.21278 (15) | 0.73669 (15) | 1.10209 (11) | 0.0230 (4) | |
H6A | 0.235 (3) | 0.6836 (18) | 1.1370 (18) | 0.035* | |
H6B | 0.183 (3) | 0.775 (2) | 1.128 (2) | 0.035* | |
O7 | 0.40724 (16) | 0.61865 (15) | 1.03947 (11) | 0.0259 (4) | |
H7A | 0.379 (3) | 0.593 (3) | 1.017 (2) | 0.039* | |
H7B | 0.415 (3) | 0.583 (2) | 1.0872 (13) | 0.039* | |
O8 | 0.24015 (16) | 0.91993 (15) | 0.99704 (11) | 0.0265 (4) | |
H8A | 0.196 (2) | 0.940 (3) | 0.9622 (19) | 0.040* | |
H8B | 0.213 (3) | 0.938 (3) | 1.0368 (17) | 0.040* | |
O9 | 0.25083 (16) | 0.77031 (14) | 0.91641 (10) | 0.0258 (4) | |
O10 | 0.27299 (19) | 0.61056 (16) | 0.94211 (12) | 0.0352 (5) | |
O11 | 0.12639 (16) | 0.84333 (14) | 0.20584 (10) | 0.0242 (4) | |
O12 | 0.19102 (18) | 0.96729 (15) | 0.13913 (11) | 0.0296 (4) | |
O13 | 0.11155 (19) | 0.97708 (16) | 0.87225 (12) | 0.0326 (5) | |
H13A | 0.117 (3) | 1.019 (2) | 0.8287 (17) | 0.049* | |
H13B | 0.139 (3) | 0.9245 (19) | 0.864 (3) | 0.049* | |
O14 | 0.5717 (3) | 0.6144 (3) | 0.9091 (2) | 0.0346 (11) | 0.658 (9) |
H14A | 0.529 (4) | 0.603 (5) | 0.948 (3) | 0.052* | 0.658 (9) |
H14B | 0.557 (5) | 0.591 (5) | 0.877 (3) | 0.052* | 0.658 (9) |
F1 | 0.6653 (2) | 0.95839 (17) | 0.28837 (14) | 0.0633 (7) | |
F2 | 0.76424 (18) | 0.92810 (18) | 0.39051 (16) | 0.0580 (7) | |
F3 | 0.61555 (14) | 0.78863 (15) | 0.37142 (12) | 0.0390 (4) | |
F4 | 0.70507 (18) | 0.77189 (14) | 0.47344 (11) | 0.0430 (5) | |
F5 | 0.47889 (17) | 0.95016 (17) | 0.37703 (13) | 0.0484 (5) | |
F6 | 0.50129 (18) | 0.83885 (16) | 0.49450 (13) | 0.0482 (5) | |
F7 | 0.5721 (2) | 1.05102 (16) | 0.41391 (16) | 0.0596 (7) | |
F8 | 0.63076 (17) | 0.9364 (2) | 0.52831 (16) | 0.0631 (7) | |
F9 | 0.62119 (14) | 0.50011 (15) | 0.44884 (10) | 0.0377 (4) | |
F10 | 0.56749 (15) | 0.37534 (13) | 0.52340 (11) | 0.0349 (4) | |
F11 | 0.69820 (14) | 0.42130 (14) | 0.59256 (11) | 0.0345 (4) | |
F12 | 0.54794 (15) | 0.41963 (13) | 0.65630 (10) | 0.0341 (4) | |
F13 | 0.60186 (15) | 0.63050 (13) | 0.53243 (10) | 0.0341 (4) | |
F14 | 0.47957 (14) | 0.60587 (13) | 0.62763 (10) | 0.0327 (4) | |
F15 | 0.61709 (15) | 0.65495 (13) | 0.68013 (11) | 0.0347 (4) | |
F16 | 0.74979 (13) | 0.55726 (13) | 0.63230 (10) | 0.0312 (4) | |
F17 | 0.07888 (13) | 0.79814 (14) | 0.83879 (10) | 0.0325 (4) | |
F18 | 0.13908 (15) | 0.64976 (14) | 0.83079 (10) | 0.0340 (4) | |
F19 | 0.22924 (15) | 0.85173 (13) | 0.73953 (9) | 0.0312 (4) | |
F20 | 0.32003 (13) | 0.70138 (14) | 0.74712 (9) | 0.0334 (4) | |
F21 | 0.06103 (13) | 0.80958 (13) | 0.68455 (9) | 0.0293 (4) | |
F22 | 0.18385 (15) | 0.68188 (12) | 0.66690 (9) | 0.0322 (4) | |
F23 | 0.15670 (15) | 0.93047 (12) | 0.58572 (9) | 0.0309 (4) | |
F24 | 0.30407 (13) | 0.81389 (15) | 0.58530 (10) | 0.0366 (4) | |
F25 | 0.06401 (13) | 0.82016 (13) | 0.52899 (9) | 0.0290 (4) | |
F26 | 0.22472 (16) | 0.73579 (13) | 0.50628 (9) | 0.0350 (4) | |
F27 | 0.08645 (15) | 0.98178 (12) | 0.43079 (9) | 0.0328 (4) | |
F28 | 0.25718 (15) | 0.92530 (15) | 0.42581 (10) | 0.0382 (4) | |
F29 | 0.09988 (15) | 0.81457 (13) | 0.37561 (9) | 0.0324 (4) | |
F30 | 0.26162 (14) | 0.81447 (15) | 0.34125 (10) | 0.0372 (4) | |
F31 | 0.02332 (15) | 0.99493 (14) | 0.28353 (10) | 0.0395 (4) | |
F32 | 0.17557 (19) | 1.02039 (14) | 0.26881 (10) | 0.0442 (5) | |
Zn1 | 0.92431 (2) | 0.64810 (2) | 0.264318 (16) | 0.02023 (8) | |
Zn2 | 0.32520 (2) | 0.77141 (2) | 1.014147 (16) | 0.02163 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0295 (14) | 0.0311 (15) | 0.0335 (14) | −0.0143 (12) | 0.0040 (11) | −0.0089 (12) |
C2 | 0.0263 (14) | 0.0300 (15) | 0.0523 (18) | −0.0131 (12) | 0.0025 (13) | −0.0146 (13) |
C3 | 0.0259 (14) | 0.0323 (16) | 0.0542 (18) | −0.0092 (12) | −0.0038 (13) | −0.0233 (14) |
C4 | 0.0238 (13) | 0.0265 (14) | 0.0387 (15) | −0.0028 (11) | −0.0061 (11) | −0.0186 (12) |
C5 | 0.0325 (15) | 0.0353 (16) | 0.0353 (15) | −0.0018 (13) | −0.0102 (12) | −0.0213 (12) |
C6 | 0.0340 (15) | 0.0377 (16) | 0.0251 (13) | 0.0019 (13) | −0.0081 (11) | −0.0165 (12) |
C7 | 0.0276 (13) | 0.0280 (14) | 0.0226 (12) | −0.0015 (11) | −0.0031 (10) | −0.0110 (10) |
C8 | 0.0299 (14) | 0.0324 (15) | 0.0172 (11) | −0.0020 (12) | 0.0020 (10) | −0.0055 (10) |
C9 | 0.0285 (14) | 0.0284 (14) | 0.0230 (12) | −0.0081 (12) | 0.0044 (10) | −0.0026 (10) |
C10 | 0.0232 (12) | 0.0243 (13) | 0.0217 (11) | −0.0067 (11) | 0.0021 (9) | −0.0064 (10) |
C11 | 0.0218 (12) | 0.0235 (13) | 0.0206 (11) | −0.0026 (10) | −0.0011 (9) | −0.0098 (9) |
C12 | 0.0217 (12) | 0.0241 (13) | 0.0252 (12) | −0.0037 (10) | −0.0012 (9) | −0.0118 (10) |
C13 | 0.0270 (13) | 0.0299 (14) | 0.0202 (11) | −0.0101 (11) | 0.0021 (10) | −0.0103 (10) |
C14 | 0.0298 (14) | 0.0336 (15) | 0.0249 (12) | −0.0109 (12) | 0.0039 (10) | −0.0149 (11) |
C15 | 0.0280 (13) | 0.0305 (15) | 0.0322 (14) | −0.0082 (12) | 0.0010 (11) | −0.0174 (11) |
C16 | 0.0279 (13) | 0.0245 (13) | 0.0301 (13) | −0.0103 (11) | −0.0031 (10) | −0.0106 (10) |
C17 | 0.0331 (15) | 0.0246 (14) | 0.0402 (15) | −0.0093 (12) | −0.0040 (12) | −0.0108 (12) |
C18 | 0.0353 (15) | 0.0240 (14) | 0.0388 (15) | −0.0133 (12) | −0.0051 (12) | −0.0034 (11) |
C19 | 0.0299 (14) | 0.0281 (14) | 0.0281 (13) | −0.0167 (12) | −0.0033 (10) | −0.0036 (11) |
C20 | 0.0349 (15) | 0.0360 (16) | 0.0243 (12) | −0.0232 (13) | −0.0036 (11) | −0.0003 (11) |
C21 | 0.0340 (15) | 0.0400 (16) | 0.0179 (11) | −0.0236 (13) | 0.0018 (10) | −0.0041 (11) |
C22 | 0.0289 (13) | 0.0358 (15) | 0.0203 (11) | −0.0175 (12) | 0.0038 (10) | −0.0093 (10) |
C23 | 0.0234 (12) | 0.0260 (13) | 0.0232 (11) | −0.0128 (11) | −0.0011 (9) | −0.0069 (10) |
C24 | 0.0247 (12) | 0.0243 (13) | 0.0222 (11) | −0.0121 (10) | −0.0020 (9) | −0.0086 (9) |
C25 | 0.0294 (14) | 0.0306 (14) | 0.0244 (12) | −0.0111 (12) | 0.0057 (10) | −0.0137 (11) |
C26 | 0.0346 (16) | 0.0310 (16) | 0.0398 (16) | −0.0120 (13) | 0.0092 (12) | −0.0155 (13) |
C27 | 0.0378 (17) | 0.0410 (18) | 0.0368 (15) | −0.0152 (14) | 0.0120 (13) | −0.0201 (13) |
C28 | 0.0277 (14) | 0.0356 (16) | 0.0370 (15) | −0.0109 (13) | 0.0056 (12) | −0.0115 (12) |
C29 | 0.0357 (17) | 0.0415 (18) | 0.0437 (17) | −0.0171 (15) | 0.0112 (14) | −0.0191 (14) |
C30 | 0.0340 (16) | 0.0308 (15) | 0.0275 (13) | −0.0113 (13) | −0.0009 (11) | −0.0084 (11) |
C31 | 0.0258 (13) | 0.0282 (14) | 0.0229 (12) | −0.0108 (11) | 0.0001 (10) | −0.0065 (10) |
C32 | 0.0272 (13) | 0.0272 (14) | 0.0209 (11) | −0.0101 (11) | −0.0020 (10) | −0.0024 (10) |
C33 | 0.0275 (13) | 0.0266 (14) | 0.0239 (12) | −0.0109 (11) | −0.0024 (10) | −0.0060 (10) |
C34 | 0.0277 (13) | 0.0253 (13) | 0.0209 (11) | −0.0098 (11) | −0.0031 (10) | −0.0076 (10) |
C35 | 0.0343 (15) | 0.0380 (16) | 0.0196 (12) | −0.0122 (13) | 0.0013 (11) | −0.0017 (11) |
C36 | 0.0377 (17) | 0.0399 (18) | 0.0251 (13) | −0.0105 (14) | 0.0075 (12) | 0.0023 (12) |
C37 | 0.0306 (15) | 0.0283 (15) | 0.0371 (15) | −0.0085 (12) | 0.0094 (12) | 0.0028 (12) |
C38 | 0.0242 (13) | 0.0213 (13) | 0.0385 (15) | −0.0069 (11) | 0.0044 (11) | −0.0017 (11) |
C39 | 0.0233 (14) | 0.0251 (14) | 0.0541 (19) | −0.0097 (12) | 0.0037 (12) | −0.0069 (13) |
C40 | 0.0233 (13) | 0.0268 (15) | 0.0562 (19) | −0.0102 (12) | −0.0033 (13) | −0.0131 (13) |
C41 | 0.0233 (13) | 0.0216 (13) | 0.0404 (15) | −0.0058 (11) | −0.0047 (11) | −0.0095 (11) |
C42 | 0.0319 (15) | 0.0292 (15) | 0.0408 (16) | −0.0083 (12) | −0.0106 (12) | −0.0143 (12) |
C43 | 0.0374 (16) | 0.0322 (15) | 0.0269 (13) | −0.0109 (13) | −0.0081 (11) | −0.0099 (11) |
C44 | 0.0312 (14) | 0.0291 (14) | 0.0220 (12) | −0.0116 (12) | −0.0028 (10) | −0.0060 (10) |
C45 | 0.0205 (12) | 0.0199 (12) | 0.0306 (13) | −0.0069 (10) | −0.0017 (10) | −0.0053 (10) |
C46 | 0.0215 (12) | 0.0205 (12) | 0.0291 (13) | −0.0063 (10) | 0.0019 (10) | −0.0024 (10) |
C47 | 0.0352 (14) | 0.0317 (14) | 0.0140 (10) | −0.0151 (12) | 0.0014 (10) | −0.0080 (10) |
C48 | 0.0316 (14) | 0.0295 (14) | 0.0170 (11) | −0.0145 (12) | 0.0008 (10) | −0.0083 (10) |
C49 | 0.0286 (13) | 0.0276 (13) | 0.0174 (11) | −0.0122 (11) | 0.0010 (9) | −0.0085 (9) |
C50 | 0.0290 (13) | 0.0262 (13) | 0.0157 (10) | −0.0130 (11) | 0.0007 (9) | −0.0080 (9) |
C51 | 0.0280 (13) | 0.0299 (14) | 0.0164 (11) | −0.0134 (11) | 0.0008 (9) | −0.0078 (10) |
C52 | 0.0283 (13) | 0.0259 (13) | 0.0160 (10) | −0.0113 (11) | 0.0021 (9) | −0.0084 (9) |
C53 | 0.0296 (13) | 0.0263 (13) | 0.0171 (11) | −0.0144 (11) | 0.0017 (9) | −0.0073 (9) |
C54 | 0.0261 (12) | 0.0248 (13) | 0.0160 (10) | −0.0116 (11) | 0.0011 (9) | −0.0073 (9) |
C55 | 0.0372 (15) | 0.0228 (13) | 0.0174 (11) | −0.0137 (11) | 0.0009 (10) | −0.0063 (9) |
C56 | 0.0283 (13) | 0.0238 (12) | 0.0138 (10) | −0.0102 (11) | 0.0004 (9) | −0.0061 (9) |
N1 | 0.0211 (10) | 0.0265 (12) | 0.0259 (10) | −0.0088 (9) | 0.0012 (8) | −0.0091 (9) |
N2 | 0.0213 (10) | 0.0237 (11) | 0.0177 (9) | −0.0068 (9) | 0.0009 (8) | −0.0067 (8) |
N3 | 0.0221 (10) | 0.0249 (11) | 0.0202 (10) | −0.0098 (9) | 0.0010 (8) | −0.0082 (8) |
N4 | 0.0254 (11) | 0.0270 (11) | 0.0178 (9) | −0.0139 (9) | 0.0015 (8) | −0.0056 (8) |
N5 | 0.0274 (11) | 0.0291 (12) | 0.0202 (10) | −0.0112 (10) | 0.0033 (8) | −0.0035 (9) |
N6 | 0.0256 (11) | 0.0236 (11) | 0.0208 (10) | −0.0098 (9) | −0.0030 (8) | −0.0062 (8) |
O1 | 0.0264 (9) | 0.0233 (9) | 0.0209 (8) | −0.0112 (8) | 0.0018 (7) | −0.0076 (7) |
O2 | 0.0320 (10) | 0.0304 (11) | 0.0264 (9) | −0.0109 (9) | 0.0097 (8) | −0.0124 (8) |
O3 | 0.0458 (13) | 0.0345 (12) | 0.0411 (12) | −0.0179 (11) | 0.0169 (10) | −0.0149 (10) |
O4 | 0.0286 (10) | 0.0305 (11) | 0.0245 (9) | −0.0065 (9) | −0.0010 (7) | −0.0063 (8) |
O5 | 0.0304 (10) | 0.0359 (11) | 0.0228 (9) | −0.0095 (9) | 0.0020 (8) | −0.0071 (8) |
O6 | 0.0264 (9) | 0.0261 (10) | 0.0182 (8) | −0.0114 (8) | 0.0036 (7) | −0.0074 (7) |
O7 | 0.0332 (10) | 0.0261 (10) | 0.0196 (8) | −0.0114 (8) | 0.0024 (7) | −0.0077 (7) |
O8 | 0.0323 (10) | 0.0282 (10) | 0.0196 (9) | −0.0101 (9) | −0.0020 (7) | −0.0068 (7) |
O9 | 0.0366 (11) | 0.0290 (10) | 0.0156 (8) | −0.0138 (9) | −0.0021 (7) | −0.0073 (7) |
O10 | 0.0551 (14) | 0.0317 (11) | 0.0237 (9) | −0.0189 (10) | −0.0093 (9) | −0.0057 (8) |
O11 | 0.0340 (10) | 0.0273 (10) | 0.0171 (8) | −0.0166 (8) | 0.0034 (7) | −0.0085 (7) |
O12 | 0.0462 (12) | 0.0301 (10) | 0.0171 (8) | −0.0217 (10) | 0.0053 (8) | −0.0056 (7) |
O13 | 0.0464 (13) | 0.0276 (11) | 0.0221 (9) | −0.0096 (10) | −0.0052 (9) | −0.0056 (8) |
O14 | 0.0310 (18) | 0.042 (2) | 0.042 (2) | −0.0169 (15) | 0.0105 (14) | −0.0263 (16) |
F1 | 0.0579 (14) | 0.0439 (13) | 0.0494 (12) | 0.0043 (11) | 0.0099 (10) | 0.0099 (10) |
F2 | 0.0543 (13) | 0.0726 (16) | 0.0839 (16) | −0.0447 (12) | 0.0374 (12) | −0.0618 (14) |
F3 | 0.0319 (9) | 0.0499 (11) | 0.0463 (10) | −0.0197 (9) | 0.0060 (8) | −0.0248 (9) |
F4 | 0.0620 (13) | 0.0349 (10) | 0.0261 (8) | −0.0101 (9) | −0.0012 (8) | −0.0066 (7) |
F5 | 0.0439 (11) | 0.0534 (13) | 0.0437 (11) | −0.0091 (10) | −0.0086 (9) | −0.0124 (9) |
F6 | 0.0568 (13) | 0.0447 (12) | 0.0471 (11) | −0.0248 (10) | 0.0211 (10) | −0.0193 (9) |
F7 | 0.0680 (15) | 0.0402 (12) | 0.0777 (16) | −0.0299 (11) | 0.0433 (13) | −0.0325 (11) |
F8 | 0.0382 (11) | 0.101 (2) | 0.0743 (16) | −0.0135 (12) | −0.0024 (11) | −0.0647 (15) |
F9 | 0.0314 (9) | 0.0531 (12) | 0.0277 (8) | −0.0141 (9) | 0.0067 (7) | −0.0131 (8) |
F10 | 0.0396 (10) | 0.0284 (9) | 0.0376 (9) | −0.0046 (8) | −0.0130 (7) | −0.0122 (7) |
F11 | 0.0288 (9) | 0.0376 (10) | 0.0389 (9) | −0.0066 (8) | −0.0052 (7) | −0.0159 (8) |
F12 | 0.0468 (10) | 0.0329 (9) | 0.0244 (8) | −0.0206 (8) | −0.0002 (7) | −0.0031 (7) |
F13 | 0.0459 (10) | 0.0335 (9) | 0.0235 (8) | −0.0222 (8) | −0.0066 (7) | 0.0025 (7) |
F14 | 0.0303 (9) | 0.0336 (9) | 0.0340 (9) | −0.0058 (7) | −0.0038 (7) | −0.0129 (7) |
F15 | 0.0432 (10) | 0.0267 (9) | 0.0369 (9) | −0.0121 (8) | −0.0074 (8) | −0.0095 (7) |
F16 | 0.0316 (9) | 0.0392 (10) | 0.0267 (8) | −0.0203 (8) | 0.0007 (6) | −0.0062 (7) |
F17 | 0.0310 (9) | 0.0457 (10) | 0.0222 (7) | −0.0098 (8) | 0.0029 (6) | −0.0156 (7) |
F18 | 0.0498 (11) | 0.0405 (10) | 0.0216 (7) | −0.0287 (9) | −0.0012 (7) | −0.0072 (7) |
F19 | 0.0492 (10) | 0.0350 (9) | 0.0188 (7) | −0.0256 (8) | −0.0023 (7) | −0.0070 (6) |
F20 | 0.0286 (8) | 0.0472 (11) | 0.0207 (7) | −0.0068 (8) | 0.0001 (6) | −0.0108 (7) |
F21 | 0.0261 (8) | 0.0446 (10) | 0.0200 (7) | −0.0153 (7) | 0.0020 (6) | −0.0101 (7) |
F22 | 0.0549 (11) | 0.0262 (8) | 0.0196 (7) | −0.0159 (8) | −0.0032 (7) | −0.0078 (6) |
F23 | 0.0518 (11) | 0.0271 (8) | 0.0207 (7) | −0.0184 (8) | −0.0025 (7) | −0.0091 (6) |
F24 | 0.0262 (8) | 0.0632 (13) | 0.0212 (7) | −0.0192 (9) | 0.0008 (6) | −0.0093 (8) |
F25 | 0.0340 (9) | 0.0434 (10) | 0.0189 (7) | −0.0245 (8) | 0.0023 (6) | −0.0101 (6) |
F26 | 0.0524 (11) | 0.0278 (9) | 0.0194 (7) | −0.0021 (8) | −0.0029 (7) | −0.0100 (6) |
F27 | 0.0490 (11) | 0.0258 (8) | 0.0218 (7) | −0.0058 (8) | −0.0026 (7) | −0.0101 (6) |
F28 | 0.0472 (11) | 0.0623 (12) | 0.0211 (7) | −0.0407 (10) | 0.0035 (7) | −0.0109 (8) |
F29 | 0.0558 (11) | 0.0370 (9) | 0.0169 (7) | −0.0323 (9) | 0.0033 (7) | −0.0080 (6) |
F30 | 0.0341 (9) | 0.0486 (11) | 0.0222 (8) | 0.0018 (8) | −0.0019 (7) | −0.0164 (7) |
F31 | 0.0409 (10) | 0.0439 (11) | 0.0261 (8) | 0.0054 (9) | −0.0065 (7) | −0.0172 (8) |
F32 | 0.0888 (16) | 0.0385 (10) | 0.0215 (8) | −0.0438 (11) | 0.0037 (9) | −0.0078 (7) |
Zn1 | 0.02239 (15) | 0.02375 (15) | 0.01586 (13) | −0.00966 (12) | 0.00286 (10) | −0.00658 (11) |
Zn2 | 0.02592 (15) | 0.02748 (16) | 0.01473 (13) | −0.01326 (13) | 0.00132 (10) | −0.00631 (11) |
Geometric parameters (Å, º) top
C1—N1 | 1.331 (4) | C35—N5 | 1.326 (3) |
C1—C2 | 1.401 (4) | C35—C36 | 1.407 (4) |
C1—H1 | 0.93 | C35—H35 | 0.93 |
C2—C3 | 1.368 (5) | C36—C37 | 1.358 (5) |
C2—H2 | 0.93 | C36—H36 | 0.93 |
C3—C4 | 1.407 (4) | C37—C38 | 1.411 (4) |
C3—H3 | 0.93 | C37—H37 | 0.93 |
C4—C12 | 1.409 (4) | C38—C46 | 1.415 (4) |
C4—C5 | 1.430 (4) | C38—C39 | 1.427 (5) |
C5—C6 | 1.345 (5) | C39—C40 | 1.349 (5) |
C5—H5 | 0.93 | C39—H39 | 0.93 |
C6—C7 | 1.431 (4) | C40—C41 | 1.428 (4) |
C6—H6 | 0.93 | C40—H40 | 0.93 |
C7—C11 | 1.401 (4) | C41—C42 | 1.403 (4) |
C7—C8 | 1.412 (4) | C41—C45 | 1.411 (4) |
C8—C9 | 1.368 (4) | C42—C43 | 1.374 (4) |
C8—H8 | 0.93 | C42—H42 | 0.93 |
C9—C10 | 1.405 (4) | C43—C44 | 1.395 (4) |
C9—H9 | 0.93 | C43—H43 | 0.93 |
C10—N2 | 1.330 (3) | C44—N6 | 1.328 (3) |
C10—H10 | 0.93 | C44—H44 | 0.93 |
C11—N2 | 1.360 (3) | C45—N6 | 1.357 (3) |
C11—C12 | 1.440 (4) | C45—C46 | 1.440 (4) |
C12—N1 | 1.358 (3) | C46—N5 | 1.346 (4) |
C13—N3 | 1.331 (3) | C47—O10 | 1.226 (4) |
C13—C14 | 1.395 (4) | C47—O9 | 1.256 (3) |
C13—H13 | 0.93 | C47—C48 | 1.562 (4) |
C14—C15 | 1.373 (4) | C48—F18 | 1.346 (3) |
C14—H14 | 0.93 | C48—F17 | 1.357 (3) |
C15—C16 | 1.409 (4) | C48—C49 | 1.548 (3) |
C15—H15 | 0.93 | C49—F19 | 1.342 (3) |
C16—C24 | 1.403 (4) | C49—F20 | 1.349 (3) |
C16—C17 | 1.435 (4) | C49—C50 | 1.557 (3) |
C17—C18 | 1.346 (4) | C50—F21 | 1.338 (3) |
C17—H17 | 0.93 | C50—F22 | 1.349 (3) |
C18—C19 | 1.434 (4) | C50—C51 | 1.558 (3) |
C18—H18 | 0.93 | C51—F23 | 1.339 (3) |
C19—C20 | 1.404 (4) | C51—F24 | 1.342 (3) |
C19—C23 | 1.407 (4) | C51—C52 | 1.553 (3) |
C20—C21 | 1.363 (5) | C52—F26 | 1.338 (3) |
C20—H20 | 0.93 | C52—F25 | 1.346 (3) |
C21—C22 | 1.405 (4) | C52—C53 | 1.553 (3) |
C21—H21 | 0.93 | C53—F27 | 1.338 (3) |
C22—N4 | 1.326 (3) | C53—F28 | 1.345 (3) |
C22—H22 | 0.93 | C53—C54 | 1.559 (3) |
C23—N4 | 1.354 (4) | C54—F29 | 1.340 (3) |
C23—C24 | 1.441 (4) | C54—F30 | 1.345 (3) |
C24—N3 | 1.357 (3) | C54—C55 | 1.541 (4) |
C25—O3 | 1.227 (3) | C55—F31 | 1.343 (3) |
C25—O2 | 1.243 (4) | C55—F32 | 1.359 (3) |
C25—C26 | 1.549 (4) | C55—C56 | 1.557 (3) |
C26—F2 | 1.329 (4) | C56—O12 | 1.237 (3) |
C26—F1 | 1.389 (4) | C56—O11 | 1.246 (3) |
C26—C27 | 1.522 (4) | N1—Zn1 | 2.197 (2) |
C27—F3 | 1.335 (4) | N2—Zn1 | 2.126 (2) |
C27—F4 | 1.369 (4) | N3—Zn1 | 2.206 (2) |
C27—C28 | 1.569 (4) | N4—Zn1 | 2.138 (2) |
C28—F6 | 1.333 (4) | N5—Zn2 | 2.136 (2) |
C28—F5 | 1.367 (4) | N6—Zn2 | 2.168 (2) |
C28—C29 | 1.522 (5) | O1—Zn1 | 2.1532 (19) |
C29—F8 | 1.343 (4) | O1—H1A | 0.824 (18) |
C29—F7 | 1.347 (4) | O1—H1B | 0.833 (18) |
C29—C29i | 1.566 (6) | O2—Zn1 | 2.040 (2) |
C30—F10 | 1.346 (3) | O6—Zn2 | 2.0587 (18) |
C30—F9 | 1.351 (3) | O6—H6A | 0.823 (18) |
C30—C30ii | 1.539 (6) | O6—H6B | 0.818 (18) |
C30—C31 | 1.564 (4) | O7—Zn2 | 2.144 (2) |
C31—F11 | 1.340 (3) | O7—H7A | 0.840 (19) |
C31—F12 | 1.343 (3) | O7—H7B | 0.826 (18) |
C31—C32 | 1.541 (4) | O8—Zn2 | 2.113 (2) |
C32—F14 | 1.347 (3) | O8—H8A | 0.826 (19) |
C32—F13 | 1.346 (3) | O8—H8B | 0.820 (19) |
C32—C33 | 1.549 (4) | O9—Zn2 | 2.0980 (18) |
C33—F15 | 1.350 (3) | O13—H13A | 0.822 (19) |
C33—F16 | 1.362 (3) | O13—H13B | 0.819 (19) |
C33—C34 | 1.561 (4) | O14—H14A | 0.83 (2) |
C34—O4 | 1.237 (3) | O14—H14B | 0.82 (2) |
C34—O5 | 1.239 (3) | | |
| | | |
N1—C1—C2 | 123.1 (3) | C38—C39—H39 | 119.5 |
N1—C1—H1 | 118.4 | C39—C40—C41 | 121.4 (3) |
C2—C1—H1 | 118.4 | C39—C40—H40 | 119.3 |
C3—C2—C1 | 119.2 (3) | C41—C40—H40 | 119.3 |
C3—C2—H2 | 120.4 | C42—C41—C45 | 117.0 (3) |
C1—C2—H2 | 120.4 | C42—C41—C40 | 123.7 (3) |
C2—C3—C4 | 119.5 (3) | C45—C41—C40 | 119.2 (3) |
C2—C3—H3 | 120.2 | C43—C42—C41 | 119.6 (3) |
C4—C3—H3 | 120.2 | C43—C42—H42 | 120.2 |
C3—C4—C12 | 117.5 (3) | C41—C42—H42 | 120.2 |
C3—C4—C5 | 123.7 (3) | C42—C43—C44 | 119.5 (3) |
C12—C4—C5 | 118.9 (3) | C42—C43—H43 | 120.3 |
C6—C5—C4 | 120.9 (3) | C44—C43—H43 | 120.3 |
C6—C5—H5 | 119.5 | N6—C44—C43 | 122.6 (3) |
C4—C5—H5 | 119.5 | N6—C44—H44 | 118.7 |
C5—C6—C7 | 121.7 (3) | C43—C44—H44 | 118.7 |
C5—C6—H6 | 119.1 | N6—C45—C41 | 122.9 (3) |
C7—C6—H6 | 119.1 | N6—C45—C46 | 117.5 (2) |
C11—C7—C8 | 117.3 (3) | C41—C45—C46 | 119.6 (2) |
C11—C7—C6 | 118.9 (3) | N5—C46—C38 | 122.8 (3) |
C8—C7—C6 | 123.7 (3) | N5—C46—C45 | 118.1 (2) |
C9—C8—C7 | 120.1 (2) | C38—C46—C45 | 119.1 (3) |
C9—C8—H8 | 120.0 | O10—C47—O9 | 130.2 (3) |
C7—C8—H8 | 120.0 | O10—C47—C48 | 117.0 (2) |
C8—C9—C10 | 118.8 (3) | O9—C47—C48 | 112.9 (2) |
C8—C9—H9 | 120.6 | F18—C48—F17 | 107.7 (2) |
C10—C9—H9 | 120.6 | F18—C48—C49 | 108.4 (2) |
N2—C10—C9 | 122.5 (3) | F17—C48—C49 | 107.6 (2) |
N2—C10—H10 | 118.8 | F18—C48—C47 | 111.2 (2) |
C9—C10—H10 | 118.8 | F17—C48—C47 | 108.9 (2) |
N2—C11—C7 | 122.5 (2) | C49—C48—C47 | 112.9 (2) |
N2—C11—C12 | 118.0 (2) | F19—C49—F20 | 108.4 (2) |
C7—C11—C12 | 119.5 (2) | F19—C49—C48 | 109.1 (2) |
N1—C12—C4 | 122.8 (3) | F20—C49—C48 | 107.6 (2) |
N1—C12—C11 | 117.4 (2) | F19—C49—C50 | 108.3 (2) |
C4—C12—C11 | 119.8 (2) | F20—C49—C50 | 108.8 (2) |
N3—C13—C14 | 123.2 (3) | C48—C49—C50 | 114.4 (2) |
N3—C13—H13 | 118.4 | F21—C50—F22 | 108.3 (2) |
C14—C13—H13 | 118.4 | F21—C50—C49 | 108.9 (2) |
C15—C14—C13 | 118.9 (3) | F22—C50—C49 | 108.4 (2) |
C15—C14—H14 | 120.6 | F21—C50—C51 | 108.5 (2) |
C13—C14—H14 | 120.6 | F22—C50—C51 | 108.2 (2) |
C14—C15—C16 | 119.6 (3) | C49—C50—C51 | 114.3 (2) |
C14—C15—H15 | 120.2 | F23—C51—F24 | 109.2 (2) |
C16—C15—H15 | 120.2 | F23—C51—C52 | 108.6 (2) |
C24—C16—C15 | 117.4 (3) | F24—C51—C52 | 108.7 (2) |
C24—C16—C17 | 119.4 (3) | F23—C51—C50 | 108.8 (2) |
C15—C16—C17 | 123.2 (3) | F24—C51—C50 | 108.6 (2) |
C18—C17—C16 | 120.8 (3) | C52—C51—C50 | 113.0 (2) |
C18—C17—H17 | 119.6 | F26—C52—F25 | 108.6 (2) |
C16—C17—H17 | 119.6 | F26—C52—C53 | 108.8 (2) |
C17—C18—C19 | 121.4 (3) | F25—C52—C53 | 107.6 (2) |
C17—C18—H18 | 119.3 | F26—C52—C51 | 108.5 (2) |
C19—C18—H18 | 119.3 | F25—C52—C51 | 107.76 (19) |
C20—C19—C23 | 116.9 (3) | C53—C52—C51 | 115.4 (2) |
C20—C19—C18 | 124.0 (3) | F27—C53—F28 | 108.4 (2) |
C23—C19—C18 | 119.2 (3) | F27—C53—C52 | 108.5 (2) |
C21—C20—C19 | 120.1 (3) | F28—C53—C52 | 108.8 (2) |
C21—C20—H20 | 119.9 | F27—C53—C54 | 109.4 (2) |
C19—C20—H20 | 119.9 | F28—C53—C54 | 108.9 (2) |
C20—C21—C22 | 119.4 (3) | C52—C53—C54 | 112.7 (2) |
C20—C21—H21 | 120.3 | F29—C54—F30 | 108.5 (2) |
C22—C21—H21 | 120.3 | F29—C54—C55 | 108.4 (2) |
N4—C22—C21 | 122.0 (3) | F30—C54—C55 | 108.2 (2) |
N4—C22—H22 | 119.0 | F29—C54—C53 | 107.96 (19) |
C21—C22—H22 | 119.0 | F30—C54—C53 | 107.8 (2) |
N4—C23—C19 | 122.7 (2) | C55—C54—C53 | 115.8 (2) |
N4—C23—C24 | 117.8 (2) | F31—C55—F32 | 107.7 (2) |
C19—C23—C24 | 119.5 (3) | F31—C55—C54 | 108.9 (2) |
N3—C24—C16 | 122.7 (2) | F32—C55—C54 | 106.9 (2) |
N3—C24—C23 | 117.5 (2) | F31—C55—C56 | 109.1 (2) |
C16—C24—C23 | 119.7 (2) | F32—C55—C56 | 110.9 (2) |
O3—C25—O2 | 128.4 (3) | C54—C55—C56 | 113.2 (2) |
O3—C25—C26 | 114.4 (3) | O12—C56—O11 | 129.3 (2) |
O2—C25—C26 | 117.2 (2) | O12—C56—C55 | 115.4 (2) |
F2—C26—F1 | 108.4 (3) | O11—C56—C55 | 115.4 (2) |
F2—C26—C27 | 109.4 (3) | C1—N1—C12 | 117.9 (2) |
F1—C26—C27 | 104.3 (3) | C1—N1—Zn1 | 130.6 (2) |
F2—C26—C25 | 109.6 (3) | C12—N1—Zn1 | 111.09 (17) |
F1—C26—C25 | 107.5 (2) | C10—N2—C11 | 118.8 (2) |
C27—C26—C25 | 117.2 (3) | C10—N2—Zn1 | 127.32 (18) |
F3—C27—F4 | 107.6 (3) | C11—N2—Zn1 | 112.58 (17) |
F3—C27—C26 | 110.9 (3) | C13—N3—C24 | 118.1 (2) |
F4—C27—C26 | 105.7 (3) | C13—N3—Zn1 | 128.79 (19) |
F3—C27—C28 | 104.1 (3) | C24—N3—Zn1 | 112.85 (16) |
F4—C27—C28 | 107.8 (2) | C22—N4—C23 | 118.9 (2) |
C26—C27—C28 | 120.2 (3) | C22—N4—Zn1 | 126.0 (2) |
F6—C28—F5 | 106.1 (3) | C23—N4—Zn1 | 115.05 (16) |
F6—C28—C29 | 110.7 (3) | C35—N5—C46 | 118.7 (2) |
F5—C28—C29 | 106.5 (3) | C35—N5—Zn2 | 127.7 (2) |
F6—C28—C27 | 106.0 (3) | C46—N5—Zn2 | 112.97 (17) |
F5—C28—C27 | 107.5 (3) | C44—N6—C45 | 118.4 (2) |
C29—C28—C27 | 119.4 (3) | C44—N6—Zn2 | 129.24 (19) |
F8—C29—F7 | 109.8 (3) | C45—N6—Zn2 | 111.99 (17) |
F8—C29—C28 | 107.9 (3) | Zn1—O1—H1A | 121 (3) |
F7—C29—C28 | 107.2 (3) | Zn1—O1—H1B | 114 (3) |
F8—C29—C29i | 108.7 (4) | H1A—O1—H1B | 113 (4) |
F7—C29—C29i | 108.4 (4) | C25—O2—Zn1 | 119.72 (17) |
C28—C29—C29i | 114.8 (3) | Zn2—O6—H6A | 113 (3) |
F10—C30—F9 | 109.3 (2) | Zn2—O6—H6B | 118 (3) |
F10—C30—C30ii | 108.3 (3) | H6A—O6—H6B | 105 (4) |
F9—C30—C30ii | 107.6 (3) | Zn2—O7—H7A | 111 (3) |
F10—C30—C31 | 105.1 (2) | Zn2—O7—H7B | 120 (3) |
F9—C30—C31 | 108.6 (2) | H7A—O7—H7B | 104 (4) |
C30ii—C30—C31 | 117.8 (3) | Zn2—O8—H8A | 111 (3) |
F11—C31—F12 | 107.9 (2) | Zn2—O8—H8B | 120 (3) |
F11—C31—C32 | 109.2 (2) | H8A—O8—H8B | 109 (4) |
F12—C31—C32 | 107.9 (2) | C47—O9—Zn2 | 127.12 (17) |
F11—C31—C30 | 104.4 (2) | H13A—O13—H13B | 106 (4) |
F12—C31—C30 | 108.1 (2) | H14A—O14—H14B | 102 (6) |
C32—C31—C30 | 118.9 (2) | O2—Zn1—N2 | 103.70 (8) |
F14—C32—F13 | 108.9 (2) | O2—Zn1—N4 | 92.33 (9) |
F14—C32—C31 | 108.2 (2) | N2—Zn1—N4 | 160.24 (9) |
F13—C32—C31 | 107.9 (2) | O2—Zn1—O1 | 91.47 (8) |
F14—C32—C33 | 108.8 (2) | N2—Zn1—O1 | 97.71 (8) |
F13—C32—C33 | 107.9 (2) | N4—Zn1—O1 | 93.28 (8) |
C31—C32—C33 | 114.9 (2) | O2—Zn1—N1 | 94.92 (9) |
F15—C33—F16 | 106.7 (2) | N2—Zn1—N1 | 77.40 (8) |
F15—C33—C32 | 106.1 (2) | N4—Zn1—N1 | 89.95 (8) |
F16—C33—C32 | 106.3 (2) | O1—Zn1—N1 | 172.71 (8) |
F15—C33—C34 | 110.2 (2) | O2—Zn1—N3 | 167.92 (8) |
F16—C33—C34 | 110.7 (2) | N2—Zn1—N3 | 88.03 (8) |
C32—C33—C34 | 116.4 (2) | N4—Zn1—N3 | 76.81 (8) |
O4—C34—O5 | 129.9 (3) | O1—Zn1—N3 | 84.00 (8) |
O4—C34—C33 | 115.1 (2) | N1—Zn1—N3 | 90.39 (8) |
O5—C34—C33 | 114.9 (2) | O6—Zn2—O9 | 95.59 (8) |
N5—C35—C36 | 122.2 (3) | O6—Zn2—O8 | 87.90 (8) |
N5—C35—H35 | 118.9 | O9—Zn2—O8 | 91.13 (8) |
C36—C35—H35 | 118.9 | O6—Zn2—N5 | 171.75 (9) |
C37—C36—C35 | 119.7 (3) | O9—Zn2—N5 | 90.90 (8) |
C37—C36—H36 | 120.2 | O8—Zn2—N5 | 86.88 (9) |
C35—C36—H36 | 120.2 | O6—Zn2—O7 | 88.76 (8) |
C36—C37—C38 | 119.6 (3) | O9—Zn2—O7 | 90.83 (8) |
C36—C37—H37 | 120.2 | O8—Zn2—O7 | 176.28 (7) |
C38—C37—H37 | 120.2 | N5—Zn2—O7 | 96.25 (9) |
C37—C38—C46 | 117.0 (3) | O6—Zn2—N6 | 95.67 (8) |
C37—C38—C39 | 123.4 (3) | O9—Zn2—N6 | 168.64 (8) |
C46—C38—C39 | 119.6 (3) | O8—Zn2—N6 | 87.75 (8) |
C40—C39—C38 | 120.9 (3) | N5—Zn2—N6 | 77.75 (9) |
C40—C39—H39 | 119.5 | O7—Zn2—N6 | 90.95 (8) |
| | | |
N1—C1—C2—C3 | 2.5 (5) | C48—C49—C50—F22 | −75.8 (3) |
C1—C2—C3—C4 | −1.9 (5) | F19—C49—C50—C51 | 41.4 (3) |
C2—C3—C4—C12 | −0.4 (4) | F20—C49—C50—C51 | −76.2 (3) |
C2—C3—C4—C5 | 179.9 (3) | C48—C49—C50—C51 | 163.3 (2) |
C3—C4—C5—C6 | 178.4 (3) | F21—C50—C51—F23 | 47.1 (3) |
C12—C4—C5—C6 | −1.2 (4) | F22—C50—C51—F23 | 164.4 (2) |
C4—C5—C6—C7 | −2.9 (5) | C49—C50—C51—F23 | −74.7 (3) |
C5—C6—C7—C11 | 3.9 (4) | F21—C50—C51—F24 | 165.9 (2) |
C5—C6—C7—C8 | −173.6 (3) | F22—C50—C51—F24 | −76.9 (3) |
C11—C7—C8—C9 | −0.9 (4) | C49—C50—C51—F24 | 44.1 (3) |
C6—C7—C8—C9 | 176.5 (3) | F21—C50—C51—C52 | −73.5 (3) |
C7—C8—C9—C10 | 1.7 (4) | F22—C50—C51—C52 | 43.8 (3) |
C8—C9—C10—N2 | −0.4 (4) | C49—C50—C51—C52 | 164.7 (2) |
C8—C7—C11—N2 | −1.1 (4) | F23—C51—C52—F26 | 165.5 (2) |
C6—C7—C11—N2 | −178.7 (2) | F24—C51—C52—F26 | 46.8 (3) |
C8—C7—C11—C12 | 176.8 (2) | C50—C51—C52—F26 | −73.8 (3) |
C6—C7—C11—C12 | −0.8 (4) | F23—C51—C52—F25 | −77.1 (3) |
C3—C4—C12—N1 | 2.5 (4) | F24—C51—C52—F25 | 164.3 (2) |
C5—C4—C12—N1 | −177.8 (3) | C50—C51—C52—F25 | 43.7 (3) |
C3—C4—C12—C11 | −175.4 (3) | F23—C51—C52—C53 | 43.2 (3) |
C5—C4—C12—C11 | 4.3 (4) | F24—C51—C52—C53 | −75.4 (3) |
N2—C11—C12—N1 | −3.3 (4) | C50—C51—C52—C53 | 164.0 (2) |
C7—C11—C12—N1 | 178.7 (2) | F26—C52—C53—F27 | 162.4 (2) |
N2—C11—C12—C4 | 174.8 (2) | F25—C52—C53—F27 | 44.9 (3) |
C7—C11—C12—C4 | −3.2 (4) | C51—C52—C53—F27 | −75.5 (3) |
N3—C13—C14—C15 | 1.3 (4) | F26—C52—C53—F28 | −79.9 (3) |
C13—C14—C15—C16 | −0.2 (4) | F25—C52—C53—F28 | 162.6 (2) |
C14—C15—C16—C24 | −1.6 (4) | C51—C52—C53—F28 | 42.3 (3) |
C14—C15—C16—C17 | −179.0 (3) | F26—C52—C53—C54 | 41.1 (3) |
C24—C16—C17—C18 | −2.4 (4) | F25—C52—C53—C54 | −76.4 (3) |
C15—C16—C17—C18 | 174.9 (3) | C51—C52—C53—C54 | 163.2 (2) |
C16—C17—C18—C19 | −0.5 (5) | F27—C53—C54—F29 | −84.2 (3) |
C17—C18—C19—C20 | −176.5 (3) | F28—C53—C54—F29 | 157.4 (2) |
C17—C18—C19—C23 | 2.7 (4) | C52—C53—C54—F29 | 36.6 (3) |
C23—C19—C20—C21 | 1.8 (4) | F27—C53—C54—F30 | 158.8 (2) |
C18—C19—C20—C21 | −179.0 (3) | F28—C53—C54—F30 | 40.4 (3) |
C19—C20—C21—C22 | −1.3 (4) | C52—C53—C54—F30 | −80.4 (3) |
C20—C21—C22—N4 | −0.6 (4) | F27—C53—C54—C55 | 37.5 (3) |
C20—C19—C23—N4 | −0.5 (4) | F28—C53—C54—C55 | −80.9 (3) |
C18—C19—C23—N4 | −179.8 (2) | C52—C53—C54—C55 | 158.3 (2) |
C20—C19—C23—C24 | 177.3 (2) | F29—C54—C55—F31 | 48.7 (3) |
C18—C19—C23—C24 | −2.0 (4) | F30—C54—C55—F31 | 166.2 (2) |
C15—C16—C24—N3 | 2.5 (4) | C53—C54—C55—F31 | −72.7 (3) |
C17—C16—C24—N3 | 179.9 (2) | F29—C54—C55—F32 | 164.8 (2) |
C15—C16—C24—C23 | −174.4 (2) | F30—C54—C55—F32 | −77.8 (3) |
C17—C16—C24—C23 | 3.0 (4) | C53—C54—C55—F32 | 43.3 (3) |
N4—C23—C24—N3 | 0.0 (3) | F29—C54—C55—C56 | −72.8 (3) |
C19—C23—C24—N3 | −177.9 (2) | F30—C54—C55—C56 | 44.7 (3) |
N4—C23—C24—C16 | 177.1 (2) | C53—C54—C55—C56 | 165.8 (2) |
C19—C23—C24—C16 | −0.9 (4) | F31—C55—C56—O12 | 105.3 (3) |
O3—C25—C26—F2 | −55.7 (4) | F32—C55—C56—O12 | −13.1 (4) |
O2—C25—C26—F2 | 122.0 (3) | C54—C55—C56—O12 | −133.3 (3) |
O3—C25—C26—F1 | 61.9 (4) | F31—C55—C56—O11 | −73.9 (3) |
O2—C25—C26—F1 | −120.3 (3) | F32—C55—C56—O11 | 167.6 (2) |
O3—C25—C26—C27 | 178.9 (3) | C54—C55—C56—O11 | 47.4 (3) |
O2—C25—C26—C27 | −3.3 (4) | C2—C1—N1—C12 | −0.4 (4) |
F2—C26—C27—F3 | −175.3 (3) | C2—C1—N1—Zn1 | −171.8 (2) |
F1—C26—C27—F3 | 68.9 (3) | C4—C12—N1—C1 | −2.1 (4) |
C25—C26—C27—F3 | −49.8 (4) | C11—C12—N1—C1 | 175.9 (3) |
F2—C26—C27—F4 | −58.9 (3) | C4—C12—N1—Zn1 | 170.9 (2) |
F1—C26—C27—F4 | −174.7 (2) | C11—C12—N1—Zn1 | −11.1 (3) |
C25—C26—C27—F4 | 66.6 (3) | C9—C10—N2—C11 | −1.7 (4) |
F2—C26—C27—C28 | 63.2 (4) | C9—C10—N2—Zn1 | 164.3 (2) |
F1—C26—C27—C28 | −52.7 (4) | C7—C11—N2—C10 | 2.4 (4) |
C25—C26—C27—C28 | −171.4 (3) | C12—C11—N2—C10 | −175.6 (2) |
F3—C27—C28—F6 | 61.9 (3) | C7—C11—N2—Zn1 | −165.5 (2) |
F4—C27—C28—F6 | −52.2 (3) | C12—C11—N2—Zn1 | 16.5 (3) |
C26—C27—C28—F6 | −173.3 (3) | C14—C13—N3—C24 | −0.5 (4) |
F3—C27—C28—F5 | −51.2 (3) | C14—C13—N3—Zn1 | 172.9 (2) |
F4—C27—C28—F5 | −165.3 (2) | C16—C24—N3—C13 | −1.4 (4) |
C26—C27—C28—F5 | 73.6 (4) | C23—C24—N3—C13 | 175.5 (2) |
F3—C27—C28—C29 | −172.5 (3) | C16—C24—N3—Zn1 | −175.9 (2) |
F4—C27—C28—C29 | 73.4 (4) | C23—C24—N3—Zn1 | 1.0 (3) |
C26—C27—C28—C29 | −47.6 (4) | C21—C22—N4—C23 | 1.9 (4) |
F6—C28—C29—F8 | 76.6 (3) | C21—C22—N4—Zn1 | −175.95 (19) |
F5—C28—C29—F8 | −168.5 (2) | C19—C23—N4—C22 | −1.3 (4) |
C27—C28—C29—F8 | −46.7 (4) | C24—C23—N4—C22 | −179.1 (2) |
F6—C28—C29—F7 | −165.2 (3) | C19—C23—N4—Zn1 | 176.8 (2) |
F5—C28—C29—F7 | −50.3 (3) | C24—C23—N4—Zn1 | −1.1 (3) |
C27—C28—C29—F7 | 71.4 (4) | C36—C35—N5—C46 | −0.1 (5) |
F6—C28—C29—C29i | −44.8 (5) | C36—C35—N5—Zn2 | 170.7 (2) |
F5—C28—C29—C29i | 70.1 (4) | C38—C46—N5—C35 | 2.1 (4) |
C27—C28—C29—C29i | −168.1 (3) | C45—C46—N5—C35 | −177.0 (3) |
F10—C30—C31—F11 | 65.8 (3) | C38—C46—N5—Zn2 | −169.9 (2) |
F9—C30—C31—F11 | −51.0 (3) | C45—C46—N5—Zn2 | 11.0 (3) |
C30ii—C30—C31—F11 | −173.6 (3) | C43—C44—N6—C45 | −0.2 (4) |
F10—C30—C31—F12 | −48.9 (3) | C43—C44—N6—Zn2 | −172.2 (2) |
F9—C30—C31—F12 | −165.7 (2) | C41—C45—N6—C44 | −1.6 (4) |
C30ii—C30—C31—F12 | 71.7 (4) | C46—C45—N6—C44 | 178.6 (3) |
F10—C30—C31—C32 | −172.3 (2) | C41—C45—N6—Zn2 | 171.7 (2) |
F9—C30—C31—C32 | 70.9 (3) | C46—C45—N6—Zn2 | −8.1 (3) |
C30ii—C30—C31—C32 | −51.6 (4) | O3—C25—O2—Zn1 | −14.9 (4) |
F11—C31—C32—F14 | −162.7 (2) | C26—C25—O2—Zn1 | 167.7 (2) |
F12—C31—C32—F14 | −45.7 (3) | O10—C47—O9—Zn2 | −7.1 (4) |
C30—C31—C32—F14 | 77.8 (3) | C48—C47—O9—Zn2 | 173.13 (16) |
F11—C31—C32—F13 | 79.6 (3) | C25—O2—Zn1—N2 | −38.8 (2) |
F12—C31—C32—F13 | −163.4 (2) | C25—O2—Zn1—N4 | 152.8 (2) |
C30—C31—C32—F13 | −39.9 (3) | C25—O2—Zn1—O1 | 59.5 (2) |
F11—C31—C32—C33 | −40.8 (3) | C25—O2—Zn1—N1 | −117.0 (2) |
F12—C31—C32—C33 | 76.2 (3) | C25—O2—Zn1—N3 | 127.2 (4) |
C30—C31—C32—C33 | −160.3 (2) | C10—N2—Zn1—O2 | 84.7 (2) |
F14—C32—C33—F15 | −49.3 (3) | C11—N2—Zn1—O2 | −108.61 (18) |
F13—C32—C33—F15 | 68.7 (3) | C10—N2—Zn1—N4 | −132.0 (3) |
C31—C32—C33—F15 | −170.9 (2) | C11—N2—Zn1—N4 | 34.8 (3) |
F14—C32—C33—F16 | −162.6 (2) | C10—N2—Zn1—O1 | −8.8 (2) |
F13—C32—C33—F16 | −44.6 (3) | C11—N2—Zn1—O1 | 157.97 (17) |
C31—C32—C33—F16 | 75.8 (3) | C10—N2—Zn1—N1 | 176.7 (2) |
F14—C32—C33—C34 | 73.6 (3) | C11—N2—Zn1—N1 | −16.55 (17) |
F13—C32—C33—C34 | −168.3 (2) | C10—N2—Zn1—N3 | −92.4 (2) |
C31—C32—C33—C34 | −47.9 (3) | C11—N2—Zn1—N3 | 74.30 (18) |
F15—C33—C34—O4 | −135.3 (2) | C22—N4—Zn1—O2 | 4.4 (2) |
F16—C33—C34—O4 | −17.5 (3) | C23—N4—Zn1—O2 | −173.46 (18) |
C32—C33—C34—O4 | 103.9 (3) | C22—N4—Zn1—N2 | −140.1 (3) |
F15—C33—C34—O5 | 45.3 (3) | C23—N4—Zn1—N2 | 42.0 (3) |
F16—C33—C34—O5 | 163.1 (2) | C22—N4—Zn1—O1 | 96.0 (2) |
C32—C33—C34—O5 | −75.4 (3) | C23—N4—Zn1—O1 | −81.85 (18) |
N5—C35—C36—C37 | −1.8 (5) | C22—N4—Zn1—N1 | −90.5 (2) |
C35—C36—C37—C38 | 1.5 (5) | C23—N4—Zn1—N1 | 91.61 (18) |
C36—C37—C38—C46 | 0.3 (4) | C22—N4—Zn1—N3 | 179.1 (2) |
C36—C37—C38—C39 | 179.2 (3) | C23—N4—Zn1—N3 | 1.20 (17) |
C37—C38—C39—C40 | −175.8 (3) | C1—N1—Zn1—O2 | −70.4 (3) |
C46—C38—C39—C40 | 3.0 (4) | C12—N1—Zn1—O2 | 117.75 (18) |
C38—C39—C40—C41 | −1.0 (5) | C1—N1—Zn1—N2 | −173.4 (3) |
C39—C40—C41—C42 | 178.6 (3) | C12—N1—Zn1—N2 | 14.79 (18) |
C39—C40—C41—C45 | −2.0 (4) | C1—N1—Zn1—N4 | 21.9 (3) |
C45—C41—C42—C43 | −1.6 (4) | C12—N1—Zn1—N4 | −149.91 (19) |
C40—C41—C42—C43 | 177.9 (3) | C1—N1—Zn1—N3 | 98.7 (3) |
C41—C42—C43—C44 | 0.0 (5) | C12—N1—Zn1—N3 | −73.11 (18) |
C42—C43—C44—N6 | 1.0 (5) | C13—N3—Zn1—O2 | −148.6 (4) |
C42—C41—C45—N6 | 2.5 (4) | C24—N3—Zn1—O2 | 25.2 (5) |
C40—C41—C45—N6 | −177.0 (3) | C13—N3—Zn1—N2 | 17.8 (2) |
C42—C41—C45—C46 | −177.7 (3) | C24—N3—Zn1—N2 | −168.42 (18) |
C40—C41—C45—C46 | 2.8 (4) | C13—N3—Zn1—N4 | −175.0 (2) |
C37—C38—C46—N5 | −2.2 (4) | C24—N3—Zn1—N4 | −1.18 (17) |
C39—C38—C46—N5 | 178.8 (3) | C13—N3—Zn1—O1 | −80.1 (2) |
C37—C38—C46—C45 | 176.8 (3) | C24—N3—Zn1—O1 | 93.62 (17) |
C39—C38—C46—C45 | −2.1 (4) | C13—N3—Zn1—N1 | 95.2 (2) |
N6—C45—C46—N5 | −1.8 (4) | C24—N3—Zn1—N1 | −91.04 (18) |
C41—C45—C46—N5 | 178.3 (3) | C47—O9—Zn2—O6 | −68.2 (2) |
N6—C45—C46—C38 | 179.1 (2) | C47—O9—Zn2—O8 | −156.2 (2) |
C41—C45—C46—C38 | −0.8 (4) | C47—O9—Zn2—N5 | 116.9 (2) |
O10—C47—C48—F18 | 12.5 (3) | C47—O9—Zn2—O7 | 20.6 (2) |
O9—C47—C48—F18 | −167.7 (2) | C47—O9—Zn2—N6 | 119.6 (4) |
O10—C47—C48—F17 | 130.9 (3) | C35—N5—Zn2—O9 | −3.1 (3) |
O9—C47—C48—F17 | −49.3 (3) | C46—N5—Zn2—O9 | 168.1 (2) |
O10—C47—C48—C49 | −109.6 (3) | C35—N5—Zn2—O8 | −94.2 (3) |
O9—C47—C48—C49 | 70.3 (3) | C46—N5—Zn2—O8 | 77.0 (2) |
F18—C48—C49—F19 | 165.9 (2) | C35—N5—Zn2—O7 | 87.8 (3) |
F17—C48—C49—F19 | 49.7 (3) | C46—N5—Zn2—O7 | −101.0 (2) |
C47—C48—C49—F19 | −70.5 (3) | C35—N5—Zn2—N6 | 177.5 (3) |
F18—C48—C49—F20 | −76.7 (3) | C46—N5—Zn2—N6 | −11.37 (19) |
F17—C48—C49—F20 | 167.2 (2) | C44—N6—Zn2—O6 | 7.8 (3) |
C47—C48—C49—F20 | 46.9 (3) | C45—N6—Zn2—O6 | −164.61 (18) |
F18—C48—C49—C50 | 44.4 (3) | C44—N6—Zn2—O9 | 180.0 (4) |
F17—C48—C49—C50 | −71.8 (3) | C45—N6—Zn2—O9 | 7.6 (5) |
C47—C48—C49—C50 | 168.0 (2) | C44—N6—Zn2—O8 | 95.4 (2) |
F19—C49—C50—F21 | −80.2 (3) | C45—N6—Zn2—O8 | −76.94 (19) |
F20—C49—C50—F21 | 162.2 (2) | C44—N6—Zn2—N5 | −177.3 (3) |
C48—C49—C50—F21 | 41.8 (3) | C45—N6—Zn2—N5 | 10.36 (18) |
F19—C49—C50—F22 | 162.2 (2) | C44—N6—Zn2—O7 | −81.1 (2) |
F20—C49—C50—F22 | 44.6 (3) | C45—N6—Zn2—O7 | 106.54 (19) |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O11iii | 0.82 (2) | 2.13 (3) | 2.833 (3) | 143 (3) |
O1—H1A···O3 | 0.82 (2) | 2.55 (3) | 3.003 (3) | 116 (3) |
O1—H1A···F29iii | 0.82 (2) | 2.54 (3) | 3.133 (2) | 130 (3) |
O1—H1B···O4iv | 0.83 (2) | 2.01 (2) | 2.834 (3) | 168 (4) |
O6—H6A···O4v | 0.82 (2) | 1.87 (2) | 2.661 (3) | 162 (4) |
O6—H6B···O11vi | 0.82 (2) | 1.90 (2) | 2.706 (3) | 168 (4) |
O7—H7A···O10 | 0.84 (2) | 1.96 (3) | 2.706 (3) | 148 (4) |
O7—H7B···O5v | 0.83 (2) | 1.95 (2) | 2.776 (3) | 176 (4) |
O8—H8A···O13 | 0.83 (2) | 1.88 (2) | 2.698 (3) | 171 (4) |
O8—H8B···O12vi | 0.82 (2) | 1.93 (2) | 2.724 (3) | 163 (4) |
O13—H13A···O3i | 0.82 (2) | 1.99 (2) | 2.806 (3) | 170 (4) |
O13—H13B···O9 | 0.82 (2) | 2.29 (3) | 2.991 (3) | 143 (4) |
O13—H13B···F17 | 0.82 (2) | 2.50 (3) | 3.151 (3) | 137 (4) |
O14—H14A···O7 | 0.83 (2) | 2.12 (3) | 2.930 (4) | 163 (6) |
O14—H14B···O5 | 0.82 (2) | 2.17 (3) | 2.955 (4) | 159 (6) |
C13—H13···Cg1 | 0.93 | 2.84 | 3.613 (3) | 142 |
Symmetry codes: (i) −x+1, −y+2, −z+1; (iii) x+1, y, z; (iv) −x+2, −y+1, −z+1; (v) −x+1, −y+1, −z+2; (vi) x, y, z+1. |