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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027656/ci2094sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027656/ci2094Isup2.hkl
Contains datablock I

CCDC reference: 618161

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](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

Computing details top

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]·3.32H2OZ = 1
Mr = 3499.05F(000) = 1741.2
Triclinic, P1Dx = 1.830 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.505 (2) ÅCell parameters from 46049 reflections
b = 15.271 (2) Åθ = 1.8–28.0°
c = 17.332 (3) ŵ = 0.92 mm1
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 tube12163 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
Detector resolution: 6.67 pixels mm-1θmax = 27.9°, θmin = 1.8°
ω scansh = 1717
Absorption correction: integration
(X-RED32; Stoe & Cie, 2002)
k = 1920
Tmin = 0.686, Tmax = 0.809l = 2222
46049 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122H 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 parametersΔρmax = 1.40 e Å3
12 restraintsΔρmin = 0.78 e Å3
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
xyzUiso*/UeqOcc. (<1)
C10.7391 (2)0.5588 (2)0.26376 (18)0.0309 (6)
H10.74240.53460.32050.037*
C20.6712 (2)0.5352 (2)0.2256 (2)0.0350 (7)
H20.62860.49820.25670.042*
C30.6684 (2)0.5673 (2)0.1420 (2)0.0345 (6)
H30.62540.55060.11570.041*
C40.7311 (2)0.6256 (2)0.09623 (18)0.0281 (6)
C50.7337 (2)0.6624 (2)0.00878 (18)0.0329 (6)
H50.69340.64650.02060.040*
C60.7934 (2)0.7198 (2)0.03156 (18)0.0330 (6)
H60.79610.74030.08850.040*
C70.8530 (2)0.7501 (2)0.01086 (16)0.0268 (5)
C80.9086 (2)0.8177 (2)0.02842 (16)0.0293 (6)
H80.91080.84260.08520.035*
C90.9591 (2)0.8467 (2)0.01703 (16)0.0288 (6)
H90.99440.89250.00830.035*
C100.9569 (2)0.8061 (2)0.10262 (15)0.0237 (5)
H100.99160.82560.13340.028*
C110.8539 (2)0.71416 (19)0.09647 (15)0.0223 (5)
C120.7941 (2)0.6488 (2)0.13982 (16)0.0233 (5)
C131.0977 (2)0.5472 (2)0.14667 (16)0.0250 (5)
H131.07900.60790.10700.030*
C141.1800 (2)0.4722 (2)0.12811 (17)0.0281 (6)
H141.21610.48320.07760.034*
C151.2066 (2)0.3818 (2)0.18560 (17)0.0286 (6)
H151.26120.33080.17440.034*
C161.1510 (2)0.3668 (2)0.26175 (17)0.0261 (5)
C171.1750 (2)0.2752 (2)0.32563 (19)0.0320 (6)
H171.22580.22100.31590.038*
C181.1248 (2)0.2666 (2)0.39949 (19)0.0328 (6)
H181.14120.20640.43980.039*
C191.0465 (2)0.3484 (2)0.41731 (17)0.0277 (6)
C200.9955 (2)0.3452 (2)0.49433 (17)0.0305 (6)
H201.01290.28780.53770.037*
C210.9207 (2)0.4262 (2)0.50563 (16)0.0290 (6)
H210.88590.42390.55630.035*
C220.8968 (2)0.5130 (2)0.44000 (16)0.0267 (5)
H220.84530.56780.44790.032*
C231.0185 (2)0.4384 (2)0.35512 (15)0.0229 (5)
C241.0714 (2)0.44742 (19)0.27573 (15)0.0220 (5)
C250.8182 (2)0.8209 (2)0.31066 (16)0.0270 (5)
C260.7263 (3)0.8860 (2)0.3509 (2)0.0345 (6)
C270.6491 (3)0.8380 (3)0.4073 (2)0.0370 (7)
C280.5456 (2)0.9016 (2)0.44048 (19)0.0337 (6)
C290.5514 (3)0.9780 (3)0.4765 (2)0.0387 (7)
C300.5568 (2)0.4696 (2)0.51195 (17)0.0305 (6)
C310.5955 (2)0.4708 (2)0.59231 (16)0.0254 (5)
C320.5808 (2)0.5698 (2)0.60479 (16)0.0258 (5)
C330.6521 (2)0.5661 (2)0.66886 (16)0.0256 (5)
C340.6568 (2)0.4848 (2)0.75284 (15)0.0238 (5)
C350.4542 (2)0.8358 (2)0.85193 (16)0.0325 (6)
H350.41310.81500.82740.039*
C360.5260 (3)0.8819 (3)0.80270 (19)0.0387 (7)
H360.53330.88960.74690.046*
C370.5846 (2)0.9150 (2)0.83712 (19)0.0366 (7)
H370.63100.94700.80480.044*
C380.5746 (2)0.9008 (2)0.92224 (19)0.0305 (6)
C390.6338 (2)0.9321 (2)0.9637 (2)0.0355 (7)
H390.67840.96740.93360.043*
C400.6259 (2)0.9112 (2)1.0459 (2)0.0345 (7)
H400.66610.93151.07160.041*
C410.5570 (2)0.8584 (2)1.09435 (18)0.0283 (6)
C420.5475 (2)0.8330 (2)1.18006 (19)0.0323 (6)
H420.58880.84861.20880.039*
C430.4766 (2)0.7849 (2)1.22132 (18)0.0311 (6)
H430.46970.76761.27810.037*
C440.4151 (2)0.7621 (2)1.17733 (16)0.0271 (5)
H440.36660.73041.20590.032*
C450.4937 (2)0.83029 (19)1.05507 (17)0.0241 (5)
C460.5028 (2)0.8511 (2)0.96745 (17)0.0254 (5)
C470.2385 (2)0.6976 (2)0.90502 (15)0.0256 (5)
C480.1678 (2)0.7259 (2)0.83132 (15)0.0245 (5)
C490.2220 (2)0.7636 (2)0.74747 (15)0.0233 (5)
C500.1646 (2)0.7722 (2)0.67231 (14)0.0222 (5)
C510.1990 (2)0.8366 (2)0.58908 (15)0.0236 (5)
C520.1640 (2)0.8221 (2)0.51389 (14)0.0224 (5)
C530.1680 (2)0.9024 (2)0.43125 (15)0.0229 (5)
C540.1643 (2)0.86979 (19)0.35577 (14)0.0212 (5)
C550.1273 (2)0.9527 (2)0.27605 (15)0.0248 (5)
C560.1512 (2)0.91734 (19)0.19886 (14)0.0214 (5)
N10.79913 (17)0.61437 (17)0.22268 (14)0.0240 (4)
N20.90697 (17)0.74087 (16)0.14127 (12)0.0210 (4)
N31.04445 (17)0.53631 (16)0.21838 (13)0.0216 (4)
N40.94561 (18)0.51914 (17)0.36712 (13)0.0224 (4)
N50.44311 (19)0.82103 (18)0.93215 (13)0.0264 (5)
N60.42296 (18)0.78383 (16)1.09631 (13)0.0226 (4)
O11.05782 (15)0.67892 (14)0.29094 (11)0.0227 (4)
H1A1.057 (3)0.7357 (16)0.282 (2)0.034*
H1B1.1156 (19)0.644 (2)0.278 (2)0.034*
O20.82544 (16)0.73301 (15)0.33026 (12)0.0295 (4)
O30.87687 (19)0.86375 (17)0.26480 (14)0.0401 (5)
O40.73773 (16)0.41427 (15)0.76271 (12)0.0291 (4)
O50.57842 (16)0.50037 (16)0.79911 (12)0.0307 (4)
O60.21278 (15)0.73669 (15)1.10209 (11)0.0230 (4)
H6A0.235 (3)0.6836 (18)1.1370 (18)0.035*
H6B0.183 (3)0.775 (2)1.128 (2)0.035*
O70.40724 (16)0.61865 (15)1.03947 (11)0.0259 (4)
H7A0.379 (3)0.593 (3)1.017 (2)0.039*
H7B0.415 (3)0.583 (2)1.0872 (13)0.039*
O80.24015 (16)0.91993 (15)0.99704 (11)0.0265 (4)
H8A0.196 (2)0.940 (3)0.9622 (19)0.040*
H8B0.213 (3)0.938 (3)1.0368 (17)0.040*
O90.25083 (16)0.77031 (14)0.91641 (10)0.0258 (4)
O100.27299 (19)0.61056 (16)0.94211 (12)0.0352 (5)
O110.12639 (16)0.84333 (14)0.20584 (10)0.0242 (4)
O120.19102 (18)0.96729 (15)0.13913 (11)0.0296 (4)
O130.11155 (19)0.97708 (16)0.87225 (12)0.0326 (5)
H13A0.117 (3)1.019 (2)0.8287 (17)0.049*
H13B0.139 (3)0.9245 (19)0.864 (3)0.049*
O140.5717 (3)0.6144 (3)0.9091 (2)0.0346 (11)0.658 (9)
H14A0.529 (4)0.603 (5)0.948 (3)0.052*0.658 (9)
H14B0.557 (5)0.591 (5)0.877 (3)0.052*0.658 (9)
F10.6653 (2)0.95839 (17)0.28837 (14)0.0633 (7)
F20.76424 (18)0.92810 (18)0.39051 (16)0.0580 (7)
F30.61555 (14)0.78863 (15)0.37142 (12)0.0390 (4)
F40.70507 (18)0.77189 (14)0.47344 (11)0.0430 (5)
F50.47889 (17)0.95016 (17)0.37703 (13)0.0484 (5)
F60.50129 (18)0.83885 (16)0.49450 (13)0.0482 (5)
F70.5721 (2)1.05102 (16)0.41391 (16)0.0596 (7)
F80.63076 (17)0.9364 (2)0.52831 (16)0.0631 (7)
F90.62119 (14)0.50011 (15)0.44884 (10)0.0377 (4)
F100.56749 (15)0.37534 (13)0.52340 (11)0.0349 (4)
F110.69820 (14)0.42130 (14)0.59256 (11)0.0345 (4)
F120.54794 (15)0.41963 (13)0.65630 (10)0.0341 (4)
F130.60186 (15)0.63050 (13)0.53243 (10)0.0341 (4)
F140.47957 (14)0.60587 (13)0.62763 (10)0.0327 (4)
F150.61709 (15)0.65495 (13)0.68013 (11)0.0347 (4)
F160.74979 (13)0.55726 (13)0.63230 (10)0.0312 (4)
F170.07888 (13)0.79814 (14)0.83879 (10)0.0325 (4)
F180.13908 (15)0.64976 (14)0.83079 (10)0.0340 (4)
F190.22924 (15)0.85173 (13)0.73953 (9)0.0312 (4)
F200.32003 (13)0.70138 (14)0.74712 (9)0.0334 (4)
F210.06103 (13)0.80958 (13)0.68455 (9)0.0293 (4)
F220.18385 (15)0.68188 (12)0.66690 (9)0.0322 (4)
F230.15670 (15)0.93047 (12)0.58572 (9)0.0309 (4)
F240.30407 (13)0.81389 (15)0.58530 (10)0.0366 (4)
F250.06401 (13)0.82016 (13)0.52899 (9)0.0290 (4)
F260.22472 (16)0.73579 (13)0.50628 (9)0.0350 (4)
F270.08645 (15)0.98178 (12)0.43079 (9)0.0328 (4)
F280.25718 (15)0.92530 (15)0.42581 (10)0.0382 (4)
F290.09988 (15)0.81457 (13)0.37561 (9)0.0324 (4)
F300.26162 (14)0.81447 (15)0.34125 (10)0.0372 (4)
F310.02332 (15)0.99493 (14)0.28353 (10)0.0395 (4)
F320.17557 (19)1.02039 (14)0.26881 (10)0.0442 (5)
Zn10.92431 (2)0.64810 (2)0.264318 (16)0.02023 (8)
Zn20.32520 (2)0.77141 (2)1.014147 (16)0.02163 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0295 (14)0.0311 (15)0.0335 (14)0.0143 (12)0.0040 (11)0.0089 (12)
C20.0263 (14)0.0300 (15)0.0523 (18)0.0131 (12)0.0025 (13)0.0146 (13)
C30.0259 (14)0.0323 (16)0.0542 (18)0.0092 (12)0.0038 (13)0.0233 (14)
C40.0238 (13)0.0265 (14)0.0387 (15)0.0028 (11)0.0061 (11)0.0186 (12)
C50.0325 (15)0.0353 (16)0.0353 (15)0.0018 (13)0.0102 (12)0.0213 (12)
C60.0340 (15)0.0377 (16)0.0251 (13)0.0019 (13)0.0081 (11)0.0165 (12)
C70.0276 (13)0.0280 (14)0.0226 (12)0.0015 (11)0.0031 (10)0.0110 (10)
C80.0299 (14)0.0324 (15)0.0172 (11)0.0020 (12)0.0020 (10)0.0055 (10)
C90.0285 (14)0.0284 (14)0.0230 (12)0.0081 (12)0.0044 (10)0.0026 (10)
C100.0232 (12)0.0243 (13)0.0217 (11)0.0067 (11)0.0021 (9)0.0064 (10)
C110.0218 (12)0.0235 (13)0.0206 (11)0.0026 (10)0.0011 (9)0.0098 (9)
C120.0217 (12)0.0241 (13)0.0252 (12)0.0037 (10)0.0012 (9)0.0118 (10)
C130.0270 (13)0.0299 (14)0.0202 (11)0.0101 (11)0.0021 (10)0.0103 (10)
C140.0298 (14)0.0336 (15)0.0249 (12)0.0109 (12)0.0039 (10)0.0149 (11)
C150.0280 (13)0.0305 (15)0.0322 (14)0.0082 (12)0.0010 (11)0.0174 (11)
C160.0279 (13)0.0245 (13)0.0301 (13)0.0103 (11)0.0031 (10)0.0106 (10)
C170.0331 (15)0.0246 (14)0.0402 (15)0.0093 (12)0.0040 (12)0.0108 (12)
C180.0353 (15)0.0240 (14)0.0388 (15)0.0133 (12)0.0051 (12)0.0034 (11)
C190.0299 (14)0.0281 (14)0.0281 (13)0.0167 (12)0.0033 (10)0.0036 (11)
C200.0349 (15)0.0360 (16)0.0243 (12)0.0232 (13)0.0036 (11)0.0003 (11)
C210.0340 (15)0.0400 (16)0.0179 (11)0.0236 (13)0.0018 (10)0.0041 (11)
C220.0289 (13)0.0358 (15)0.0203 (11)0.0175 (12)0.0038 (10)0.0093 (10)
C230.0234 (12)0.0260 (13)0.0232 (11)0.0128 (11)0.0011 (9)0.0069 (10)
C240.0247 (12)0.0243 (13)0.0222 (11)0.0121 (10)0.0020 (9)0.0086 (9)
C250.0294 (14)0.0306 (14)0.0244 (12)0.0111 (12)0.0057 (10)0.0137 (11)
C260.0346 (16)0.0310 (16)0.0398 (16)0.0120 (13)0.0092 (12)0.0155 (13)
C270.0378 (17)0.0410 (18)0.0368 (15)0.0152 (14)0.0120 (13)0.0201 (13)
C280.0277 (14)0.0356 (16)0.0370 (15)0.0109 (13)0.0056 (12)0.0115 (12)
C290.0357 (17)0.0415 (18)0.0437 (17)0.0171 (15)0.0112 (14)0.0191 (14)
C300.0340 (16)0.0308 (15)0.0275 (13)0.0113 (13)0.0009 (11)0.0084 (11)
C310.0258 (13)0.0282 (14)0.0229 (12)0.0108 (11)0.0001 (10)0.0065 (10)
C320.0272 (13)0.0272 (14)0.0209 (11)0.0101 (11)0.0020 (10)0.0024 (10)
C330.0275 (13)0.0266 (14)0.0239 (12)0.0109 (11)0.0024 (10)0.0060 (10)
C340.0277 (13)0.0253 (13)0.0209 (11)0.0098 (11)0.0031 (10)0.0076 (10)
C350.0343 (15)0.0380 (16)0.0196 (12)0.0122 (13)0.0013 (11)0.0017 (11)
C360.0377 (17)0.0399 (18)0.0251 (13)0.0105 (14)0.0075 (12)0.0023 (12)
C370.0306 (15)0.0283 (15)0.0371 (15)0.0085 (12)0.0094 (12)0.0028 (12)
C380.0242 (13)0.0213 (13)0.0385 (15)0.0069 (11)0.0044 (11)0.0017 (11)
C390.0233 (14)0.0251 (14)0.0541 (19)0.0097 (12)0.0037 (12)0.0069 (13)
C400.0233 (13)0.0268 (15)0.0562 (19)0.0102 (12)0.0033 (13)0.0131 (13)
C410.0233 (13)0.0216 (13)0.0404 (15)0.0058 (11)0.0047 (11)0.0095 (11)
C420.0319 (15)0.0292 (15)0.0408 (16)0.0083 (12)0.0106 (12)0.0143 (12)
C430.0374 (16)0.0322 (15)0.0269 (13)0.0109 (13)0.0081 (11)0.0099 (11)
C440.0312 (14)0.0291 (14)0.0220 (12)0.0116 (12)0.0028 (10)0.0060 (10)
C450.0205 (12)0.0199 (12)0.0306 (13)0.0069 (10)0.0017 (10)0.0053 (10)
C460.0215 (12)0.0205 (12)0.0291 (13)0.0063 (10)0.0019 (10)0.0024 (10)
C470.0352 (14)0.0317 (14)0.0140 (10)0.0151 (12)0.0014 (10)0.0080 (10)
C480.0316 (14)0.0295 (14)0.0170 (11)0.0145 (12)0.0008 (10)0.0083 (10)
C490.0286 (13)0.0276 (13)0.0174 (11)0.0122 (11)0.0010 (9)0.0085 (9)
C500.0290 (13)0.0262 (13)0.0157 (10)0.0130 (11)0.0007 (9)0.0080 (9)
C510.0280 (13)0.0299 (14)0.0164 (11)0.0134 (11)0.0008 (9)0.0078 (10)
C520.0283 (13)0.0259 (13)0.0160 (10)0.0113 (11)0.0021 (9)0.0084 (9)
C530.0296 (13)0.0263 (13)0.0171 (11)0.0144 (11)0.0017 (9)0.0073 (9)
C540.0261 (12)0.0248 (13)0.0160 (10)0.0116 (11)0.0011 (9)0.0073 (9)
C550.0372 (15)0.0228 (13)0.0174 (11)0.0137 (11)0.0009 (10)0.0063 (9)
C560.0283 (13)0.0238 (12)0.0138 (10)0.0102 (11)0.0004 (9)0.0061 (9)
N10.0211 (10)0.0265 (12)0.0259 (10)0.0088 (9)0.0012 (8)0.0091 (9)
N20.0213 (10)0.0237 (11)0.0177 (9)0.0068 (9)0.0009 (8)0.0067 (8)
N30.0221 (10)0.0249 (11)0.0202 (10)0.0098 (9)0.0010 (8)0.0082 (8)
N40.0254 (11)0.0270 (11)0.0178 (9)0.0139 (9)0.0015 (8)0.0056 (8)
N50.0274 (11)0.0291 (12)0.0202 (10)0.0112 (10)0.0033 (8)0.0035 (9)
N60.0256 (11)0.0236 (11)0.0208 (10)0.0098 (9)0.0030 (8)0.0062 (8)
O10.0264 (9)0.0233 (9)0.0209 (8)0.0112 (8)0.0018 (7)0.0076 (7)
O20.0320 (10)0.0304 (11)0.0264 (9)0.0109 (9)0.0097 (8)0.0124 (8)
O30.0458 (13)0.0345 (12)0.0411 (12)0.0179 (11)0.0169 (10)0.0149 (10)
O40.0286 (10)0.0305 (11)0.0245 (9)0.0065 (9)0.0010 (7)0.0063 (8)
O50.0304 (10)0.0359 (11)0.0228 (9)0.0095 (9)0.0020 (8)0.0071 (8)
O60.0264 (9)0.0261 (10)0.0182 (8)0.0114 (8)0.0036 (7)0.0074 (7)
O70.0332 (10)0.0261 (10)0.0196 (8)0.0114 (8)0.0024 (7)0.0077 (7)
O80.0323 (10)0.0282 (10)0.0196 (9)0.0101 (9)0.0020 (7)0.0068 (7)
O90.0366 (11)0.0290 (10)0.0156 (8)0.0138 (9)0.0021 (7)0.0073 (7)
O100.0551 (14)0.0317 (11)0.0237 (9)0.0189 (10)0.0093 (9)0.0057 (8)
O110.0340 (10)0.0273 (10)0.0171 (8)0.0166 (8)0.0034 (7)0.0085 (7)
O120.0462 (12)0.0301 (10)0.0171 (8)0.0217 (10)0.0053 (8)0.0056 (7)
O130.0464 (13)0.0276 (11)0.0221 (9)0.0096 (10)0.0052 (9)0.0056 (8)
O140.0310 (18)0.042 (2)0.042 (2)0.0169 (15)0.0105 (14)0.0263 (16)
F10.0579 (14)0.0439 (13)0.0494 (12)0.0043 (11)0.0099 (10)0.0099 (10)
F20.0543 (13)0.0726 (16)0.0839 (16)0.0447 (12)0.0374 (12)0.0618 (14)
F30.0319 (9)0.0499 (11)0.0463 (10)0.0197 (9)0.0060 (8)0.0248 (9)
F40.0620 (13)0.0349 (10)0.0261 (8)0.0101 (9)0.0012 (8)0.0066 (7)
F50.0439 (11)0.0534 (13)0.0437 (11)0.0091 (10)0.0086 (9)0.0124 (9)
F60.0568 (13)0.0447 (12)0.0471 (11)0.0248 (10)0.0211 (10)0.0193 (9)
F70.0680 (15)0.0402 (12)0.0777 (16)0.0299 (11)0.0433 (13)0.0325 (11)
F80.0382 (11)0.101 (2)0.0743 (16)0.0135 (12)0.0024 (11)0.0647 (15)
F90.0314 (9)0.0531 (12)0.0277 (8)0.0141 (9)0.0067 (7)0.0131 (8)
F100.0396 (10)0.0284 (9)0.0376 (9)0.0046 (8)0.0130 (7)0.0122 (7)
F110.0288 (9)0.0376 (10)0.0389 (9)0.0066 (8)0.0052 (7)0.0159 (8)
F120.0468 (10)0.0329 (9)0.0244 (8)0.0206 (8)0.0002 (7)0.0031 (7)
F130.0459 (10)0.0335 (9)0.0235 (8)0.0222 (8)0.0066 (7)0.0025 (7)
F140.0303 (9)0.0336 (9)0.0340 (9)0.0058 (7)0.0038 (7)0.0129 (7)
F150.0432 (10)0.0267 (9)0.0369 (9)0.0121 (8)0.0074 (8)0.0095 (7)
F160.0316 (9)0.0392 (10)0.0267 (8)0.0203 (8)0.0007 (6)0.0062 (7)
F170.0310 (9)0.0457 (10)0.0222 (7)0.0098 (8)0.0029 (6)0.0156 (7)
F180.0498 (11)0.0405 (10)0.0216 (7)0.0287 (9)0.0012 (7)0.0072 (7)
F190.0492 (10)0.0350 (9)0.0188 (7)0.0256 (8)0.0023 (7)0.0070 (6)
F200.0286 (8)0.0472 (11)0.0207 (7)0.0068 (8)0.0001 (6)0.0108 (7)
F210.0261 (8)0.0446 (10)0.0200 (7)0.0153 (7)0.0020 (6)0.0101 (7)
F220.0549 (11)0.0262 (8)0.0196 (7)0.0159 (8)0.0032 (7)0.0078 (6)
F230.0518 (11)0.0271 (8)0.0207 (7)0.0184 (8)0.0025 (7)0.0091 (6)
F240.0262 (8)0.0632 (13)0.0212 (7)0.0192 (9)0.0008 (6)0.0093 (8)
F250.0340 (9)0.0434 (10)0.0189 (7)0.0245 (8)0.0023 (6)0.0101 (6)
F260.0524 (11)0.0278 (9)0.0194 (7)0.0021 (8)0.0029 (7)0.0100 (6)
F270.0490 (11)0.0258 (8)0.0218 (7)0.0058 (8)0.0026 (7)0.0101 (6)
F280.0472 (11)0.0623 (12)0.0211 (7)0.0407 (10)0.0035 (7)0.0109 (8)
F290.0558 (11)0.0370 (9)0.0169 (7)0.0323 (9)0.0033 (7)0.0080 (6)
F300.0341 (9)0.0486 (11)0.0222 (8)0.0018 (8)0.0019 (7)0.0164 (7)
F310.0409 (10)0.0439 (11)0.0261 (8)0.0054 (9)0.0065 (7)0.0172 (8)
F320.0888 (16)0.0385 (10)0.0215 (8)0.0438 (11)0.0037 (9)0.0078 (7)
Zn10.02239 (15)0.02375 (15)0.01586 (13)0.00966 (12)0.00286 (10)0.00658 (11)
Zn20.02592 (15)0.02748 (16)0.01473 (13)0.01326 (13)0.00132 (10)0.00631 (11)
Geometric parameters (Å, º) top
C1—N11.331 (4)C35—N51.326 (3)
C1—C21.401 (4)C35—C361.407 (4)
C1—H10.93C35—H350.93
C2—C31.368 (5)C36—C371.358 (5)
C2—H20.93C36—H360.93
C3—C41.407 (4)C37—C381.411 (4)
C3—H30.93C37—H370.93
C4—C121.409 (4)C38—C461.415 (4)
C4—C51.430 (4)C38—C391.427 (5)
C5—C61.345 (5)C39—C401.349 (5)
C5—H50.93C39—H390.93
C6—C71.431 (4)C40—C411.428 (4)
C6—H60.93C40—H400.93
C7—C111.401 (4)C41—C421.403 (4)
C7—C81.412 (4)C41—C451.411 (4)
C8—C91.368 (4)C42—C431.374 (4)
C8—H80.93C42—H420.93
C9—C101.405 (4)C43—C441.395 (4)
C9—H90.93C43—H430.93
C10—N21.330 (3)C44—N61.328 (3)
C10—H100.93C44—H440.93
C11—N21.360 (3)C45—N61.357 (3)
C11—C121.440 (4)C45—C461.440 (4)
C12—N11.358 (3)C46—N51.346 (4)
C13—N31.331 (3)C47—O101.226 (4)
C13—C141.395 (4)C47—O91.256 (3)
C13—H130.93C47—C481.562 (4)
C14—C151.373 (4)C48—F181.346 (3)
C14—H140.93C48—F171.357 (3)
C15—C161.409 (4)C48—C491.548 (3)
C15—H150.93C49—F191.342 (3)
C16—C241.403 (4)C49—F201.349 (3)
C16—C171.435 (4)C49—C501.557 (3)
C17—C181.346 (4)C50—F211.338 (3)
C17—H170.93C50—F221.349 (3)
C18—C191.434 (4)C50—C511.558 (3)
C18—H180.93C51—F231.339 (3)
C19—C201.404 (4)C51—F241.342 (3)
C19—C231.407 (4)C51—C521.553 (3)
C20—C211.363 (5)C52—F261.338 (3)
C20—H200.93C52—F251.346 (3)
C21—C221.405 (4)C52—C531.553 (3)
C21—H210.93C53—F271.338 (3)
C22—N41.326 (3)C53—F281.345 (3)
C22—H220.93C53—C541.559 (3)
C23—N41.354 (4)C54—F291.340 (3)
C23—C241.441 (4)C54—F301.345 (3)
C24—N31.357 (3)C54—C551.541 (4)
C25—O31.227 (3)C55—F311.343 (3)
C25—O21.243 (4)C55—F321.359 (3)
C25—C261.549 (4)C55—C561.557 (3)
C26—F21.329 (4)C56—O121.237 (3)
C26—F11.389 (4)C56—O111.246 (3)
C26—C271.522 (4)N1—Zn12.197 (2)
C27—F31.335 (4)N2—Zn12.126 (2)
C27—F41.369 (4)N3—Zn12.206 (2)
C27—C281.569 (4)N4—Zn12.138 (2)
C28—F61.333 (4)N5—Zn22.136 (2)
C28—F51.367 (4)N6—Zn22.168 (2)
C28—C291.522 (5)O1—Zn12.1532 (19)
C29—F81.343 (4)O1—H1A0.824 (18)
C29—F71.347 (4)O1—H1B0.833 (18)
C29—C29i1.566 (6)O2—Zn12.040 (2)
C30—F101.346 (3)O6—Zn22.0587 (18)
C30—F91.351 (3)O6—H6A0.823 (18)
C30—C30ii1.539 (6)O6—H6B0.818 (18)
C30—C311.564 (4)O7—Zn22.144 (2)
C31—F111.340 (3)O7—H7A0.840 (19)
C31—F121.343 (3)O7—H7B0.826 (18)
C31—C321.541 (4)O8—Zn22.113 (2)
C32—F141.347 (3)O8—H8A0.826 (19)
C32—F131.346 (3)O8—H8B0.820 (19)
C32—C331.549 (4)O9—Zn22.0980 (18)
C33—F151.350 (3)O13—H13A0.822 (19)
C33—F161.362 (3)O13—H13B0.819 (19)
C33—C341.561 (4)O14—H14A0.83 (2)
C34—O41.237 (3)O14—H14B0.82 (2)
C34—O51.239 (3)
N1—C1—C2123.1 (3)C38—C39—H39119.5
N1—C1—H1118.4C39—C40—C41121.4 (3)
C2—C1—H1118.4C39—C40—H40119.3
C3—C2—C1119.2 (3)C41—C40—H40119.3
C3—C2—H2120.4C42—C41—C45117.0 (3)
C1—C2—H2120.4C42—C41—C40123.7 (3)
C2—C3—C4119.5 (3)C45—C41—C40119.2 (3)
C2—C3—H3120.2C43—C42—C41119.6 (3)
C4—C3—H3120.2C43—C42—H42120.2
C3—C4—C12117.5 (3)C41—C42—H42120.2
C3—C4—C5123.7 (3)C42—C43—C44119.5 (3)
C12—C4—C5118.9 (3)C42—C43—H43120.3
C6—C5—C4120.9 (3)C44—C43—H43120.3
C6—C5—H5119.5N6—C44—C43122.6 (3)
C4—C5—H5119.5N6—C44—H44118.7
C5—C6—C7121.7 (3)C43—C44—H44118.7
C5—C6—H6119.1N6—C45—C41122.9 (3)
C7—C6—H6119.1N6—C45—C46117.5 (2)
C11—C7—C8117.3 (3)C41—C45—C46119.6 (2)
C11—C7—C6118.9 (3)N5—C46—C38122.8 (3)
C8—C7—C6123.7 (3)N5—C46—C45118.1 (2)
C9—C8—C7120.1 (2)C38—C46—C45119.1 (3)
C9—C8—H8120.0O10—C47—O9130.2 (3)
C7—C8—H8120.0O10—C47—C48117.0 (2)
C8—C9—C10118.8 (3)O9—C47—C48112.9 (2)
C8—C9—H9120.6F18—C48—F17107.7 (2)
C10—C9—H9120.6F18—C48—C49108.4 (2)
N2—C10—C9122.5 (3)F17—C48—C49107.6 (2)
N2—C10—H10118.8F18—C48—C47111.2 (2)
C9—C10—H10118.8F17—C48—C47108.9 (2)
N2—C11—C7122.5 (2)C49—C48—C47112.9 (2)
N2—C11—C12118.0 (2)F19—C49—F20108.4 (2)
C7—C11—C12119.5 (2)F19—C49—C48109.1 (2)
N1—C12—C4122.8 (3)F20—C49—C48107.6 (2)
N1—C12—C11117.4 (2)F19—C49—C50108.3 (2)
C4—C12—C11119.8 (2)F20—C49—C50108.8 (2)
N3—C13—C14123.2 (3)C48—C49—C50114.4 (2)
N3—C13—H13118.4F21—C50—F22108.3 (2)
C14—C13—H13118.4F21—C50—C49108.9 (2)
C15—C14—C13118.9 (3)F22—C50—C49108.4 (2)
C15—C14—H14120.6F21—C50—C51108.5 (2)
C13—C14—H14120.6F22—C50—C51108.2 (2)
C14—C15—C16119.6 (3)C49—C50—C51114.3 (2)
C14—C15—H15120.2F23—C51—F24109.2 (2)
C16—C15—H15120.2F23—C51—C52108.6 (2)
C24—C16—C15117.4 (3)F24—C51—C52108.7 (2)
C24—C16—C17119.4 (3)F23—C51—C50108.8 (2)
C15—C16—C17123.2 (3)F24—C51—C50108.6 (2)
C18—C17—C16120.8 (3)C52—C51—C50113.0 (2)
C18—C17—H17119.6F26—C52—F25108.6 (2)
C16—C17—H17119.6F26—C52—C53108.8 (2)
C17—C18—C19121.4 (3)F25—C52—C53107.6 (2)
C17—C18—H18119.3F26—C52—C51108.5 (2)
C19—C18—H18119.3F25—C52—C51107.76 (19)
C20—C19—C23116.9 (3)C53—C52—C51115.4 (2)
C20—C19—C18124.0 (3)F27—C53—F28108.4 (2)
C23—C19—C18119.2 (3)F27—C53—C52108.5 (2)
C21—C20—C19120.1 (3)F28—C53—C52108.8 (2)
C21—C20—H20119.9F27—C53—C54109.4 (2)
C19—C20—H20119.9F28—C53—C54108.9 (2)
C20—C21—C22119.4 (3)C52—C53—C54112.7 (2)
C20—C21—H21120.3F29—C54—F30108.5 (2)
C22—C21—H21120.3F29—C54—C55108.4 (2)
N4—C22—C21122.0 (3)F30—C54—C55108.2 (2)
N4—C22—H22119.0F29—C54—C53107.96 (19)
C21—C22—H22119.0F30—C54—C53107.8 (2)
N4—C23—C19122.7 (2)C55—C54—C53115.8 (2)
N4—C23—C24117.8 (2)F31—C55—F32107.7 (2)
C19—C23—C24119.5 (3)F31—C55—C54108.9 (2)
N3—C24—C16122.7 (2)F32—C55—C54106.9 (2)
N3—C24—C23117.5 (2)F31—C55—C56109.1 (2)
C16—C24—C23119.7 (2)F32—C55—C56110.9 (2)
O3—C25—O2128.4 (3)C54—C55—C56113.2 (2)
O3—C25—C26114.4 (3)O12—C56—O11129.3 (2)
O2—C25—C26117.2 (2)O12—C56—C55115.4 (2)
F2—C26—F1108.4 (3)O11—C56—C55115.4 (2)
F2—C26—C27109.4 (3)C1—N1—C12117.9 (2)
F1—C26—C27104.3 (3)C1—N1—Zn1130.6 (2)
F2—C26—C25109.6 (3)C12—N1—Zn1111.09 (17)
F1—C26—C25107.5 (2)C10—N2—C11118.8 (2)
C27—C26—C25117.2 (3)C10—N2—Zn1127.32 (18)
F3—C27—F4107.6 (3)C11—N2—Zn1112.58 (17)
F3—C27—C26110.9 (3)C13—N3—C24118.1 (2)
F4—C27—C26105.7 (3)C13—N3—Zn1128.79 (19)
F3—C27—C28104.1 (3)C24—N3—Zn1112.85 (16)
F4—C27—C28107.8 (2)C22—N4—C23118.9 (2)
C26—C27—C28120.2 (3)C22—N4—Zn1126.0 (2)
F6—C28—F5106.1 (3)C23—N4—Zn1115.05 (16)
F6—C28—C29110.7 (3)C35—N5—C46118.7 (2)
F5—C28—C29106.5 (3)C35—N5—Zn2127.7 (2)
F6—C28—C27106.0 (3)C46—N5—Zn2112.97 (17)
F5—C28—C27107.5 (3)C44—N6—C45118.4 (2)
C29—C28—C27119.4 (3)C44—N6—Zn2129.24 (19)
F8—C29—F7109.8 (3)C45—N6—Zn2111.99 (17)
F8—C29—C28107.9 (3)Zn1—O1—H1A121 (3)
F7—C29—C28107.2 (3)Zn1—O1—H1B114 (3)
F8—C29—C29i108.7 (4)H1A—O1—H1B113 (4)
F7—C29—C29i108.4 (4)C25—O2—Zn1119.72 (17)
C28—C29—C29i114.8 (3)Zn2—O6—H6A113 (3)
F10—C30—F9109.3 (2)Zn2—O6—H6B118 (3)
F10—C30—C30ii108.3 (3)H6A—O6—H6B105 (4)
F9—C30—C30ii107.6 (3)Zn2—O7—H7A111 (3)
F10—C30—C31105.1 (2)Zn2—O7—H7B120 (3)
F9—C30—C31108.6 (2)H7A—O7—H7B104 (4)
C30ii—C30—C31117.8 (3)Zn2—O8—H8A111 (3)
F11—C31—F12107.9 (2)Zn2—O8—H8B120 (3)
F11—C31—C32109.2 (2)H8A—O8—H8B109 (4)
F12—C31—C32107.9 (2)C47—O9—Zn2127.12 (17)
F11—C31—C30104.4 (2)H13A—O13—H13B106 (4)
F12—C31—C30108.1 (2)H14A—O14—H14B102 (6)
C32—C31—C30118.9 (2)O2—Zn1—N2103.70 (8)
F14—C32—F13108.9 (2)O2—Zn1—N492.33 (9)
F14—C32—C31108.2 (2)N2—Zn1—N4160.24 (9)
F13—C32—C31107.9 (2)O2—Zn1—O191.47 (8)
F14—C32—C33108.8 (2)N2—Zn1—O197.71 (8)
F13—C32—C33107.9 (2)N4—Zn1—O193.28 (8)
C31—C32—C33114.9 (2)O2—Zn1—N194.92 (9)
F15—C33—F16106.7 (2)N2—Zn1—N177.40 (8)
F15—C33—C32106.1 (2)N4—Zn1—N189.95 (8)
F16—C33—C32106.3 (2)O1—Zn1—N1172.71 (8)
F15—C33—C34110.2 (2)O2—Zn1—N3167.92 (8)
F16—C33—C34110.7 (2)N2—Zn1—N388.03 (8)
C32—C33—C34116.4 (2)N4—Zn1—N376.81 (8)
O4—C34—O5129.9 (3)O1—Zn1—N384.00 (8)
O4—C34—C33115.1 (2)N1—Zn1—N390.39 (8)
O5—C34—C33114.9 (2)O6—Zn2—O995.59 (8)
N5—C35—C36122.2 (3)O6—Zn2—O887.90 (8)
N5—C35—H35118.9O9—Zn2—O891.13 (8)
C36—C35—H35118.9O6—Zn2—N5171.75 (9)
C37—C36—C35119.7 (3)O9—Zn2—N590.90 (8)
C37—C36—H36120.2O8—Zn2—N586.88 (9)
C35—C36—H36120.2O6—Zn2—O788.76 (8)
C36—C37—C38119.6 (3)O9—Zn2—O790.83 (8)
C36—C37—H37120.2O8—Zn2—O7176.28 (7)
C38—C37—H37120.2N5—Zn2—O796.25 (9)
C37—C38—C46117.0 (3)O6—Zn2—N695.67 (8)
C37—C38—C39123.4 (3)O9—Zn2—N6168.64 (8)
C46—C38—C39119.6 (3)O8—Zn2—N687.75 (8)
C40—C39—C38120.9 (3)N5—Zn2—N677.75 (9)
C40—C39—H39119.5O7—Zn2—N690.95 (8)
N1—C1—C2—C32.5 (5)C48—C49—C50—F2275.8 (3)
C1—C2—C3—C41.9 (5)F19—C49—C50—C5141.4 (3)
C2—C3—C4—C120.4 (4)F20—C49—C50—C5176.2 (3)
C2—C3—C4—C5179.9 (3)C48—C49—C50—C51163.3 (2)
C3—C4—C5—C6178.4 (3)F21—C50—C51—F2347.1 (3)
C12—C4—C5—C61.2 (4)F22—C50—C51—F23164.4 (2)
C4—C5—C6—C72.9 (5)C49—C50—C51—F2374.7 (3)
C5—C6—C7—C113.9 (4)F21—C50—C51—F24165.9 (2)
C5—C6—C7—C8173.6 (3)F22—C50—C51—F2476.9 (3)
C11—C7—C8—C90.9 (4)C49—C50—C51—F2444.1 (3)
C6—C7—C8—C9176.5 (3)F21—C50—C51—C5273.5 (3)
C7—C8—C9—C101.7 (4)F22—C50—C51—C5243.8 (3)
C8—C9—C10—N20.4 (4)C49—C50—C51—C52164.7 (2)
C8—C7—C11—N21.1 (4)F23—C51—C52—F26165.5 (2)
C6—C7—C11—N2178.7 (2)F24—C51—C52—F2646.8 (3)
C8—C7—C11—C12176.8 (2)C50—C51—C52—F2673.8 (3)
C6—C7—C11—C120.8 (4)F23—C51—C52—F2577.1 (3)
C3—C4—C12—N12.5 (4)F24—C51—C52—F25164.3 (2)
C5—C4—C12—N1177.8 (3)C50—C51—C52—F2543.7 (3)
C3—C4—C12—C11175.4 (3)F23—C51—C52—C5343.2 (3)
C5—C4—C12—C114.3 (4)F24—C51—C52—C5375.4 (3)
N2—C11—C12—N13.3 (4)C50—C51—C52—C53164.0 (2)
C7—C11—C12—N1178.7 (2)F26—C52—C53—F27162.4 (2)
N2—C11—C12—C4174.8 (2)F25—C52—C53—F2744.9 (3)
C7—C11—C12—C43.2 (4)C51—C52—C53—F2775.5 (3)
N3—C13—C14—C151.3 (4)F26—C52—C53—F2879.9 (3)
C13—C14—C15—C160.2 (4)F25—C52—C53—F28162.6 (2)
C14—C15—C16—C241.6 (4)C51—C52—C53—F2842.3 (3)
C14—C15—C16—C17179.0 (3)F26—C52—C53—C5441.1 (3)
C24—C16—C17—C182.4 (4)F25—C52—C53—C5476.4 (3)
C15—C16—C17—C18174.9 (3)C51—C52—C53—C54163.2 (2)
C16—C17—C18—C190.5 (5)F27—C53—C54—F2984.2 (3)
C17—C18—C19—C20176.5 (3)F28—C53—C54—F29157.4 (2)
C17—C18—C19—C232.7 (4)C52—C53—C54—F2936.6 (3)
C23—C19—C20—C211.8 (4)F27—C53—C54—F30158.8 (2)
C18—C19—C20—C21179.0 (3)F28—C53—C54—F3040.4 (3)
C19—C20—C21—C221.3 (4)C52—C53—C54—F3080.4 (3)
C20—C21—C22—N40.6 (4)F27—C53—C54—C5537.5 (3)
C20—C19—C23—N40.5 (4)F28—C53—C54—C5580.9 (3)
C18—C19—C23—N4179.8 (2)C52—C53—C54—C55158.3 (2)
C20—C19—C23—C24177.3 (2)F29—C54—C55—F3148.7 (3)
C18—C19—C23—C242.0 (4)F30—C54—C55—F31166.2 (2)
C15—C16—C24—N32.5 (4)C53—C54—C55—F3172.7 (3)
C17—C16—C24—N3179.9 (2)F29—C54—C55—F32164.8 (2)
C15—C16—C24—C23174.4 (2)F30—C54—C55—F3277.8 (3)
C17—C16—C24—C233.0 (4)C53—C54—C55—F3243.3 (3)
N4—C23—C24—N30.0 (3)F29—C54—C55—C5672.8 (3)
C19—C23—C24—N3177.9 (2)F30—C54—C55—C5644.7 (3)
N4—C23—C24—C16177.1 (2)C53—C54—C55—C56165.8 (2)
C19—C23—C24—C160.9 (4)F31—C55—C56—O12105.3 (3)
O3—C25—C26—F255.7 (4)F32—C55—C56—O1213.1 (4)
O2—C25—C26—F2122.0 (3)C54—C55—C56—O12133.3 (3)
O3—C25—C26—F161.9 (4)F31—C55—C56—O1173.9 (3)
O2—C25—C26—F1120.3 (3)F32—C55—C56—O11167.6 (2)
O3—C25—C26—C27178.9 (3)C54—C55—C56—O1147.4 (3)
O2—C25—C26—C273.3 (4)C2—C1—N1—C120.4 (4)
F2—C26—C27—F3175.3 (3)C2—C1—N1—Zn1171.8 (2)
F1—C26—C27—F368.9 (3)C4—C12—N1—C12.1 (4)
C25—C26—C27—F349.8 (4)C11—C12—N1—C1175.9 (3)
F2—C26—C27—F458.9 (3)C4—C12—N1—Zn1170.9 (2)
F1—C26—C27—F4174.7 (2)C11—C12—N1—Zn111.1 (3)
C25—C26—C27—F466.6 (3)C9—C10—N2—C111.7 (4)
F2—C26—C27—C2863.2 (4)C9—C10—N2—Zn1164.3 (2)
F1—C26—C27—C2852.7 (4)C7—C11—N2—C102.4 (4)
C25—C26—C27—C28171.4 (3)C12—C11—N2—C10175.6 (2)
F3—C27—C28—F661.9 (3)C7—C11—N2—Zn1165.5 (2)
F4—C27—C28—F652.2 (3)C12—C11—N2—Zn116.5 (3)
C26—C27—C28—F6173.3 (3)C14—C13—N3—C240.5 (4)
F3—C27—C28—F551.2 (3)C14—C13—N3—Zn1172.9 (2)
F4—C27—C28—F5165.3 (2)C16—C24—N3—C131.4 (4)
C26—C27—C28—F573.6 (4)C23—C24—N3—C13175.5 (2)
F3—C27—C28—C29172.5 (3)C16—C24—N3—Zn1175.9 (2)
F4—C27—C28—C2973.4 (4)C23—C24—N3—Zn11.0 (3)
C26—C27—C28—C2947.6 (4)C21—C22—N4—C231.9 (4)
F6—C28—C29—F876.6 (3)C21—C22—N4—Zn1175.95 (19)
F5—C28—C29—F8168.5 (2)C19—C23—N4—C221.3 (4)
C27—C28—C29—F846.7 (4)C24—C23—N4—C22179.1 (2)
F6—C28—C29—F7165.2 (3)C19—C23—N4—Zn1176.8 (2)
F5—C28—C29—F750.3 (3)C24—C23—N4—Zn11.1 (3)
C27—C28—C29—F771.4 (4)C36—C35—N5—C460.1 (5)
F6—C28—C29—C29i44.8 (5)C36—C35—N5—Zn2170.7 (2)
F5—C28—C29—C29i70.1 (4)C38—C46—N5—C352.1 (4)
C27—C28—C29—C29i168.1 (3)C45—C46—N5—C35177.0 (3)
F10—C30—C31—F1165.8 (3)C38—C46—N5—Zn2169.9 (2)
F9—C30—C31—F1151.0 (3)C45—C46—N5—Zn211.0 (3)
C30ii—C30—C31—F11173.6 (3)C43—C44—N6—C450.2 (4)
F10—C30—C31—F1248.9 (3)C43—C44—N6—Zn2172.2 (2)
F9—C30—C31—F12165.7 (2)C41—C45—N6—C441.6 (4)
C30ii—C30—C31—F1271.7 (4)C46—C45—N6—C44178.6 (3)
F10—C30—C31—C32172.3 (2)C41—C45—N6—Zn2171.7 (2)
F9—C30—C31—C3270.9 (3)C46—C45—N6—Zn28.1 (3)
C30ii—C30—C31—C3251.6 (4)O3—C25—O2—Zn114.9 (4)
F11—C31—C32—F14162.7 (2)C26—C25—O2—Zn1167.7 (2)
F12—C31—C32—F1445.7 (3)O10—C47—O9—Zn27.1 (4)
C30—C31—C32—F1477.8 (3)C48—C47—O9—Zn2173.13 (16)
F11—C31—C32—F1379.6 (3)C25—O2—Zn1—N238.8 (2)
F12—C31—C32—F13163.4 (2)C25—O2—Zn1—N4152.8 (2)
C30—C31—C32—F1339.9 (3)C25—O2—Zn1—O159.5 (2)
F11—C31—C32—C3340.8 (3)C25—O2—Zn1—N1117.0 (2)
F12—C31—C32—C3376.2 (3)C25—O2—Zn1—N3127.2 (4)
C30—C31—C32—C33160.3 (2)C10—N2—Zn1—O284.7 (2)
F14—C32—C33—F1549.3 (3)C11—N2—Zn1—O2108.61 (18)
F13—C32—C33—F1568.7 (3)C10—N2—Zn1—N4132.0 (3)
C31—C32—C33—F15170.9 (2)C11—N2—Zn1—N434.8 (3)
F14—C32—C33—F16162.6 (2)C10—N2—Zn1—O18.8 (2)
F13—C32—C33—F1644.6 (3)C11—N2—Zn1—O1157.97 (17)
C31—C32—C33—F1675.8 (3)C10—N2—Zn1—N1176.7 (2)
F14—C32—C33—C3473.6 (3)C11—N2—Zn1—N116.55 (17)
F13—C32—C33—C34168.3 (2)C10—N2—Zn1—N392.4 (2)
C31—C32—C33—C3447.9 (3)C11—N2—Zn1—N374.30 (18)
F15—C33—C34—O4135.3 (2)C22—N4—Zn1—O24.4 (2)
F16—C33—C34—O417.5 (3)C23—N4—Zn1—O2173.46 (18)
C32—C33—C34—O4103.9 (3)C22—N4—Zn1—N2140.1 (3)
F15—C33—C34—O545.3 (3)C23—N4—Zn1—N242.0 (3)
F16—C33—C34—O5163.1 (2)C22—N4—Zn1—O196.0 (2)
C32—C33—C34—O575.4 (3)C23—N4—Zn1—O181.85 (18)
N5—C35—C36—C371.8 (5)C22—N4—Zn1—N190.5 (2)
C35—C36—C37—C381.5 (5)C23—N4—Zn1—N191.61 (18)
C36—C37—C38—C460.3 (4)C22—N4—Zn1—N3179.1 (2)
C36—C37—C38—C39179.2 (3)C23—N4—Zn1—N31.20 (17)
C37—C38—C39—C40175.8 (3)C1—N1—Zn1—O270.4 (3)
C46—C38—C39—C403.0 (4)C12—N1—Zn1—O2117.75 (18)
C38—C39—C40—C411.0 (5)C1—N1—Zn1—N2173.4 (3)
C39—C40—C41—C42178.6 (3)C12—N1—Zn1—N214.79 (18)
C39—C40—C41—C452.0 (4)C1—N1—Zn1—N421.9 (3)
C45—C41—C42—C431.6 (4)C12—N1—Zn1—N4149.91 (19)
C40—C41—C42—C43177.9 (3)C1—N1—Zn1—N398.7 (3)
C41—C42—C43—C440.0 (5)C12—N1—Zn1—N373.11 (18)
C42—C43—C44—N61.0 (5)C13—N3—Zn1—O2148.6 (4)
C42—C41—C45—N62.5 (4)C24—N3—Zn1—O225.2 (5)
C40—C41—C45—N6177.0 (3)C13—N3—Zn1—N217.8 (2)
C42—C41—C45—C46177.7 (3)C24—N3—Zn1—N2168.42 (18)
C40—C41—C45—C462.8 (4)C13—N3—Zn1—N4175.0 (2)
C37—C38—C46—N52.2 (4)C24—N3—Zn1—N41.18 (17)
C39—C38—C46—N5178.8 (3)C13—N3—Zn1—O180.1 (2)
C37—C38—C46—C45176.8 (3)C24—N3—Zn1—O193.62 (17)
C39—C38—C46—C452.1 (4)C13—N3—Zn1—N195.2 (2)
N6—C45—C46—N51.8 (4)C24—N3—Zn1—N191.04 (18)
C41—C45—C46—N5178.3 (3)C47—O9—Zn2—O668.2 (2)
N6—C45—C46—C38179.1 (2)C47—O9—Zn2—O8156.2 (2)
C41—C45—C46—C380.8 (4)C47—O9—Zn2—N5116.9 (2)
O10—C47—C48—F1812.5 (3)C47—O9—Zn2—O720.6 (2)
O9—C47—C48—F18167.7 (2)C47—O9—Zn2—N6119.6 (4)
O10—C47—C48—F17130.9 (3)C35—N5—Zn2—O93.1 (3)
O9—C47—C48—F1749.3 (3)C46—N5—Zn2—O9168.1 (2)
O10—C47—C48—C49109.6 (3)C35—N5—Zn2—O894.2 (3)
O9—C47—C48—C4970.3 (3)C46—N5—Zn2—O877.0 (2)
F18—C48—C49—F19165.9 (2)C35—N5—Zn2—O787.8 (3)
F17—C48—C49—F1949.7 (3)C46—N5—Zn2—O7101.0 (2)
C47—C48—C49—F1970.5 (3)C35—N5—Zn2—N6177.5 (3)
F18—C48—C49—F2076.7 (3)C46—N5—Zn2—N611.37 (19)
F17—C48—C49—F20167.2 (2)C44—N6—Zn2—O67.8 (3)
C47—C48—C49—F2046.9 (3)C45—N6—Zn2—O6164.61 (18)
F18—C48—C49—C5044.4 (3)C44—N6—Zn2—O9180.0 (4)
F17—C48—C49—C5071.8 (3)C45—N6—Zn2—O97.6 (5)
C47—C48—C49—C50168.0 (2)C44—N6—Zn2—O895.4 (2)
F19—C49—C50—F2180.2 (3)C45—N6—Zn2—O876.94 (19)
F20—C49—C50—F21162.2 (2)C44—N6—Zn2—N5177.3 (3)
C48—C49—C50—F2141.8 (3)C45—N6—Zn2—N510.36 (18)
F19—C49—C50—F22162.2 (2)C44—N6—Zn2—O781.1 (2)
F20—C49—C50—F2244.6 (3)C45—N6—Zn2—O7106.54 (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···AD—HH···AD···AD—H···A
O1—H1A···O11iii0.82 (2)2.13 (3)2.833 (3)143 (3)
O1—H1A···O30.82 (2)2.55 (3)3.003 (3)116 (3)
O1—H1A···F29iii0.82 (2)2.54 (3)3.133 (2)130 (3)
O1—H1B···O4iv0.83 (2)2.01 (2)2.834 (3)168 (4)
O6—H6A···O4v0.82 (2)1.87 (2)2.661 (3)162 (4)
O6—H6B···O11vi0.82 (2)1.90 (2)2.706 (3)168 (4)
O7—H7A···O100.84 (2)1.96 (3)2.706 (3)148 (4)
O7—H7B···O5v0.83 (2)1.95 (2)2.776 (3)176 (4)
O8—H8A···O130.83 (2)1.88 (2)2.698 (3)171 (4)
O8—H8B···O12vi0.82 (2)1.93 (2)2.724 (3)163 (4)
O13—H13A···O3i0.82 (2)1.99 (2)2.806 (3)170 (4)
O13—H13B···O90.82 (2)2.29 (3)2.991 (3)143 (4)
O13—H13B···F170.82 (2)2.50 (3)3.151 (3)137 (4)
O14—H14A···O70.83 (2)2.12 (3)2.930 (4)163 (6)
O14—H14B···O50.82 (2)2.17 (3)2.955 (4)159 (6)
C13—H13···Cg10.932.843.613 (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.
 

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