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In the oxo-centered compound, [ZnFe2O(O2CCF3)6(C4H8O)2(H2O)], the central O atom is linked to three metal atoms, which are themselves each linked to four tri­fluoro­acetate anions and are in a triangular configuration. Two of the metal atoms are each coordinated by a tetra­hydro­furan mol­ecule, whereas the third is coordinated by a water mol­ecule. Two [ZnFe2O(O2CCF3)6(C4H8O)2(H2O)] units are linked by a pair of hydrogen bonds across a center of inversion to afford a hydrogen-bonded dimer. The compound is isostructural with the CuIIFeIII2 analog.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006774/cf6338sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006774/cf6338Isup2.hkl
Contains datablock I

CCDC reference: 238681

Key indicators

  • Single-crystal X-ray study
  • T = 163 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.042
  • wR factor = 0.119
  • Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low U(eq) as Compared to Neighbors .... C4
Author Response: ... Disorder

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT220_ALERT_2_B Large Non-Solvent F Ueq(max)/Ueq(min) ... 3.58 Ratio PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... O3 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C2
Author Response: ... Disorder
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C6
Author Response: ... Disorder
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C8
Author Response: ... Disorder

Alert level C PLAT213_ALERT_2_C Atom F3 has ADP max/min Ratio ............. 3.10 prolat PLAT213_ALERT_2_C Atom F5 has ADP max/min Ratio ............. 3.90 prolat PLAT213_ALERT_2_C Atom F6 has ADP max/min Ratio ............. 3.50 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.86 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O6 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O7 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O8 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C15 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C18 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C3
Author Response: ... Disorder
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C7
Author Response: ... Disorder
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C10
Author Response: ... Disorder
PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14    -   C15    ...       1.42 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.845(11) ......       3.64 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.843(11) ......       3.64 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O1W  -H2#     1.555   1.555

1 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Aquabis(tetrahydrofuran)hexakis(trifluoroacetato)oxozinc(II)diiron(III) top
Crystal data top
[ZnFe2O(C2F3O2)6(C4H8O)2(H2O)]Z = 2
Mr = 1033.41F(000) = 1020
Triclinic, P1Dx = 1.877 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.2200 (6) ÅCell parameters from 6516 reflections
b = 12.8671 (9) Åθ = 2.5–26.4°
c = 16.448 (1) ŵ = 1.59 mm1
α = 96.233 (1)°T = 163 K
β = 105.756 (1)°Plate, red
γ = 99.401 (1)°0.40 × 0.40 × 0.08 mm
V = 1828.6 (2) Å3
Data collection top
Bruker P4/CCD area-detector
diffractometer
7257 independent reflections
Radiation source: fine-focus sealed tube5760 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
φ and ω scansθmax = 26.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1111
Tmin = 0.519, Tmax = 0.883k = 1516
21898 measured reflectionsl = 2019
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.119H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0593P)2 + 2.3206P]
where P = (Fo2 + 2Fc2)/3
7257 reflections(Δ/σ)max = 0.001
581 parametersΔρmax = 0.70 e Å3
105 restraintsΔρmin = 0.67 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.29050 (5)0.39140 (3)0.36389 (3)0.03023 (17)0.662 (2)
Fe20.17578 (6)0.13005 (4)0.30036 (3)0.03259 (19)0.809 (8)
Fe30.30434 (5)0.28377 (4)0.17522 (3)0.02930 (18)0.854 (8)
Fe10.29050 (5)0.39140 (3)0.36389 (3)0.03023 (17)0.338 (2)
Zn20.17578 (6)0.13005 (4)0.30036 (3)0.03259 (19)0.191 (8)
Zn30.30434 (5)0.28377 (4)0.17522 (3)0.02930 (18)0.146 (8)
F10.7958 (4)0.5604 (3)0.39321 (18)0.0923 (12)
F20.6741 (5)0.6185 (3)0.2832 (3)0.1200 (17)
F30.8010 (4)0.4962 (4)0.2699 (3)0.1255 (19)
F40.1299 (5)0.5718 (3)0.0713 (2)0.0881 (10)
F50.0388 (6)0.5475 (7)0.1327 (4)0.195 (4)
F60.1646 (11)0.6627 (4)0.1916 (4)0.216 (4)
F70.5895 (5)0.1253 (4)0.5430 (3)0.0888 (18)0.808 (9)
F80.4013 (5)0.1147 (5)0.5900 (3)0.098 (2)0.808 (9)
F90.5654 (8)0.2632 (4)0.6207 (3)0.110 (3)0.808 (9)
F100.2670 (3)0.2727 (4)0.3360 (2)0.1019 (13)
F110.1980 (4)0.1768 (3)0.4288 (3)0.0979 (12)
F120.1369 (4)0.3474 (3)0.4624 (3)0.1105 (15)
F130.4868 (11)0.0316 (9)0.1150 (5)0.062 (3)0.410 (16)
F140.502 (2)0.0807 (11)0.2360 (10)0.101 (4)0.410 (16)
F150.6606 (7)0.0543 (8)0.2171 (10)0.085 (4)0.410 (16)
F160.1192 (3)0.0708 (2)0.03785 (15)0.0605 (7)
F170.2125 (3)0.0218 (3)0.04449 (19)0.0741 (9)
F180.2394 (3)0.1411 (3)0.0424 (2)0.0874 (11)
F7'0.6375 (10)0.2313 (15)0.5782 (10)0.075 (6)0.192 (9)
F8'0.475 (3)0.0813 (8)0.5546 (11)0.143 (11)0.192 (9)
F9'0.449 (2)0.2220 (18)0.6279 (7)0.092 (7)0.192 (9)
F13'0.5371 (14)0.0002 (8)0.1244 (6)0.093 (3)0.590 (16)
F14'0.4405 (9)0.1025 (4)0.1944 (7)0.078 (2)0.590 (16)
F15'0.6343 (10)0.0116 (8)0.2631 (6)0.102 (4)0.590 (16)
O10.5122 (3)0.4520 (2)0.36316 (16)0.0398 (6)
O20.5079 (3)0.3923 (2)0.22835 (16)0.0463 (7)
O30.2063 (4)0.4949 (3)0.2716 (2)0.0666 (10)
O40.1985 (4)0.4053 (2)0.14565 (17)0.0476 (7)
O50.4124 (3)0.3146 (2)0.47525 (18)0.0475 (7)
O60.3123 (4)0.1418 (2)0.42297 (18)0.0523 (8)
O70.0869 (3)0.3534 (2)0.3893 (2)0.0537 (8)
O80.0068 (3)0.1762 (2)0.3432 (2)0.0496 (7)
O90.3254 (3)0.0525 (2)0.25891 (19)0.0431 (6)
O100.4216 (3)0.1610 (2)0.17901 (16)0.0409 (6)
O110.0141 (3)0.0832 (2)0.18111 (18)0.0482 (7)
O120.1067 (3)0.1850 (2)0.09630 (16)0.0419 (6)
O130.0827 (3)0.0218 (2)0.32108 (17)0.0418 (6)
O140.3632 (3)0.2947 (2)0.06100 (15)0.0368 (6)
O150.2571 (2)0.26580 (18)0.27850 (13)0.0275 (5)
O1w0.3228 (3)0.5202 (2)0.45192 (16)0.0377 (6)
H1w10.311 (6)0.511 (5)0.5002 (18)0.075 (18)*
H1w20.400 (4)0.569 (3)0.460 (3)0.068 (16)*
C10.5633 (4)0.4486 (3)0.3006 (2)0.0361 (8)
C20.7151 (6)0.5298 (4)0.3128 (3)0.0632 (14)
C30.1781 (5)0.4804 (3)0.1937 (3)0.0421 (9)
C40.1082 (8)0.5668 (5)0.1457 (4)0.0811 (19)
C50.3957 (4)0.2185 (3)0.4786 (2)0.0363 (8)
C60.4901 (5)0.1836 (4)0.5607 (3)0.0544 (11)
C70.0036 (4)0.2657 (3)0.3755 (2)0.0365 (8)
C80.1523 (5)0.2670 (4)0.4017 (3)0.0555 (12)
C90.4092 (4)0.0796 (3)0.2135 (2)0.0333 (8)
C100.5131 (5)0.0004 (3)0.1976 (2)0.0484 (10)
C110.0081 (4)0.1185 (3)0.1127 (2)0.0343 (8)
C120.1433 (4)0.0765 (4)0.0389 (3)0.0483 (11)
C130.0313 (6)0.0432 (4)0.3952 (3)0.0575 (12)
H13a0.03260.00780.40760.069*
H13b0.12040.03730.44650.069*
C140.0617 (8)0.1554 (4)0.3706 (4)0.0828 (19)
H14a0.05120.19150.42150.099*
H14b0.17190.15520.34460.099*
C150.0015 (9)0.2083 (4)0.3104 (5)0.094 (2)
H15a0.08350.26330.26880.113*
H15b0.08140.24320.34000.113*
C160.0616 (7)0.1225 (3)0.2649 (4)0.0678 (15)
H16a0.16070.13370.25670.081*
H16b0.01200.12340.20830.081*
C170.2641 (6)0.3180 (4)0.0178 (3)0.0549 (12)
H17a0.24440.39110.00900.066*
H17b0.16450.26660.03680.066*
C180.3500 (8)0.3077 (7)0.0820 (3)0.095 (2)
H18a0.31070.23760.11980.114*
H18b0.33840.36470.11780.114*
C190.5121 (7)0.3175 (6)0.0335 (4)0.0780 (17)
H19a0.56710.39290.02110.094*
H19b0.56420.27450.06580.094*
C200.5074 (5)0.2762 (5)0.0472 (3)0.0615 (13)
H20a0.50950.19910.04130.074*
H20b0.59630.31490.09560.074*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0282 (2)0.0326 (3)0.0250 (2)0.00379 (17)0.00492 (17)0.00503 (17)
Fe20.0353 (3)0.0321 (3)0.0302 (3)0.0044 (2)0.0132 (2)0.00121 (19)
Fe30.0282 (3)0.0334 (3)0.0247 (3)0.00686 (19)0.00614 (18)0.00106 (19)
Fe10.0282 (2)0.0326 (3)0.0250 (2)0.00379 (17)0.00492 (17)0.00503 (17)
Zn20.0353 (3)0.0321 (3)0.0302 (3)0.0044 (2)0.0132 (2)0.00121 (19)
Zn30.0282 (3)0.0334 (3)0.0247 (3)0.00686 (19)0.00614 (18)0.00106 (19)
F10.0650 (19)0.121 (3)0.0518 (16)0.0527 (19)0.0012 (14)0.0039 (17)
F20.114 (3)0.093 (3)0.130 (3)0.040 (2)0.017 (3)0.058 (3)
F30.069 (2)0.182 (4)0.102 (3)0.056 (3)0.056 (2)0.032 (3)
F40.127 (3)0.076 (2)0.087 (2)0.050 (2)0.044 (2)0.0423 (19)
F50.136 (4)0.361 (10)0.221 (6)0.190 (6)0.121 (4)0.223 (7)
F60.409 (12)0.087 (3)0.125 (4)0.139 (5)0.007 (5)0.010 (3)
F70.075 (3)0.111 (4)0.085 (3)0.052 (3)0.010 (2)0.024 (3)
F80.090 (3)0.142 (5)0.068 (3)0.012 (3)0.020 (2)0.066 (3)
F90.151 (5)0.076 (3)0.054 (3)0.014 (3)0.040 (3)0.009 (2)
F100.0413 (16)0.156 (4)0.106 (3)0.043 (2)0.0081 (17)0.012 (3)
F110.089 (2)0.105 (3)0.141 (3)0.030 (2)0.088 (3)0.036 (2)
F120.083 (2)0.120 (3)0.131 (3)0.011 (2)0.068 (2)0.050 (3)
F130.052 (4)0.067 (5)0.055 (5)0.026 (4)0.003 (4)0.030 (4)
F140.137 (9)0.112 (8)0.104 (8)0.076 (7)0.073 (7)0.057 (6)
F150.033 (4)0.085 (6)0.122 (8)0.028 (4)0.009 (4)0.031 (5)
F160.0455 (14)0.087 (2)0.0364 (12)0.0071 (13)0.0027 (10)0.0080 (13)
F170.0471 (15)0.082 (2)0.0679 (18)0.0240 (15)0.0079 (13)0.0141 (15)
F180.0454 (16)0.116 (3)0.084 (2)0.0443 (17)0.0065 (14)0.0312 (19)
F7'0.039 (7)0.107 (11)0.073 (9)0.021 (7)0.005 (6)0.037 (8)
F8'0.155 (15)0.134 (14)0.142 (14)0.042 (10)0.031 (10)0.043 (10)
F9'0.103 (11)0.121 (12)0.057 (8)0.031 (9)0.024 (7)0.024 (8)
F13'0.133 (7)0.097 (6)0.107 (6)0.063 (5)0.095 (5)0.044 (4)
F14'0.094 (4)0.040 (3)0.112 (6)0.029 (3)0.047 (4)0.004 (3)
F15'0.075 (5)0.095 (5)0.114 (6)0.060 (4)0.024 (4)0.007 (4)
O10.0376 (14)0.0380 (14)0.0376 (14)0.0035 (11)0.0126 (11)0.0077 (11)
O20.0387 (14)0.0634 (19)0.0283 (13)0.0090 (13)0.0098 (11)0.0001 (12)
O30.089 (3)0.067 (2)0.0412 (17)0.0444 (19)0.0054 (16)0.0098 (15)
O40.0673 (19)0.0464 (16)0.0390 (14)0.0293 (15)0.0213 (14)0.0081 (12)
O50.0529 (17)0.0331 (16)0.0431 (15)0.0075 (13)0.0026 (13)0.0063 (12)
O60.0629 (19)0.0350 (15)0.0420 (15)0.0039 (13)0.0048 (14)0.0074 (12)
O70.0389 (15)0.0521 (18)0.0621 (19)0.0020 (14)0.0188 (14)0.0240 (15)
O80.0527 (17)0.0382 (16)0.0692 (19)0.0084 (13)0.0388 (15)0.0039 (14)
O90.0475 (16)0.0291 (13)0.0612 (17)0.0093 (12)0.0298 (14)0.0057 (12)
O100.0482 (15)0.0511 (17)0.0363 (13)0.0263 (13)0.0215 (12)0.0140 (12)
O110.0412 (15)0.0535 (18)0.0416 (15)0.0062 (13)0.0096 (12)0.0034 (13)
O120.0384 (14)0.0520 (17)0.0287 (12)0.0006 (12)0.0082 (11)0.0022 (11)
O130.0541 (16)0.0314 (14)0.0396 (14)0.0022 (12)0.0231 (13)0.0028 (11)
O140.0367 (13)0.0510 (16)0.0263 (12)0.0166 (12)0.0103 (10)0.0069 (11)
O150.0275 (11)0.0289 (12)0.0232 (11)0.0027 (9)0.0073 (9)0.0041 (9)
O1w0.0407 (15)0.0355 (15)0.0295 (13)0.0045 (12)0.0063 (11)0.0105 (11)
C10.0319 (18)0.038 (2)0.0336 (18)0.0013 (15)0.0055 (15)0.0096 (16)
C20.056 (3)0.074 (3)0.044 (2)0.027 (3)0.013 (2)0.012 (2)
C30.043 (2)0.041 (2)0.040 (2)0.0162 (17)0.0076 (17)0.0010 (17)
C40.123 (5)0.071 (4)0.068 (3)0.067 (4)0.033 (4)0.009 (3)
C50.0370 (19)0.040 (2)0.0312 (18)0.0074 (16)0.0108 (15)0.0018 (16)
C60.048 (2)0.069 (3)0.040 (2)0.010 (2)0.0028 (19)0.008 (2)
C70.0293 (17)0.050 (2)0.0277 (17)0.0126 (17)0.0049 (14)0.0003 (16)
C80.043 (2)0.065 (3)0.064 (3)0.017 (2)0.025 (2)0.002 (2)
C90.0301 (17)0.038 (2)0.0277 (16)0.0095 (15)0.0044 (14)0.0043 (15)
C100.051 (2)0.054 (3)0.053 (2)0.030 (2)0.021 (2)0.015 (2)
C110.0254 (16)0.039 (2)0.0371 (19)0.0077 (15)0.0118 (14)0.0067 (16)
C120.0311 (19)0.065 (3)0.043 (2)0.0099 (19)0.0076 (17)0.011 (2)
C130.085 (3)0.043 (2)0.051 (3)0.000 (2)0.040 (3)0.009 (2)
C140.108 (5)0.057 (3)0.091 (4)0.011 (3)0.057 (4)0.014 (3)
C150.128 (6)0.045 (3)0.113 (5)0.025 (3)0.073 (5)0.007 (3)
C160.093 (4)0.034 (2)0.075 (3)0.018 (2)0.050 (3)0.017 (2)
C170.058 (3)0.079 (3)0.032 (2)0.025 (2)0.0107 (19)0.022 (2)
C180.093 (5)0.170 (7)0.046 (3)0.055 (5)0.031 (3)0.047 (4)
C190.083 (4)0.102 (5)0.078 (4)0.031 (3)0.055 (3)0.039 (3)
C200.047 (2)0.103 (4)0.050 (3)0.027 (3)0.028 (2)0.021 (3)
Geometric parameters (Å, º) top
Zn1—O12.069 (3)O3—C31.223 (5)
Zn1—O32.195 (3)O4—C31.252 (5)
Zn1—O52.287 (3)O5—C51.229 (5)
Zn1—O72.027 (3)O6—C51.255 (5)
Zn1—O151.946 (2)O7—C71.247 (5)
Zn1—O1w2.003 (2)O8—C71.244 (5)
Fe2—O62.041 (3)O9—C91.248 (4)
Fe2—O82.021 (3)O10—C91.248 (5)
Fe2—O92.044 (3)O11—C111.249 (5)
Fe2—O112.072 (3)O12—C111.250 (4)
Fe2—O132.104 (3)O13—C131.460 (5)
Fe2—O151.897 (2)O13—C161.459 (5)
Fe3—O22.056 (3)O14—C171.461 (5)
Fe3—O42.010 (3)O14—C201.460 (5)
Fe3—O102.052 (3)O1w—H1w10.845 (11)
Fe3—O122.054 (3)O1w—H1w20.843 (11)
Fe3—O142.105 (2)C1—C21.554 (5)
Fe3—O151.893 (2)C3—C41.557 (7)
F1—C21.310 (5)C5—C61.551 (6)
F2—C21.358 (7)C7—C81.547 (5)
F3—C21.289 (7)C9—C101.556 (5)
F4—C41.299 (7)C11—C121.551 (5)
F5—C41.291 (9)C13—C141.505 (7)
F6—C41.319 (8)C13—H13a0.990
F7—C61.345 (5)C13—H13b0.990
F8—C61.326 (5)C14—C151.425 (8)
F9—C61.296 (5)C14—H14a0.990
F10—C81.308 (6)C14—H14b0.990
F11—C81.334 (6)C15—C161.523 (7)
F12—C81.318 (6)C15—H15a0.990
F13—C101.321 (7)C15—H15b0.990
F14—C101.280 (8)C16—H16a0.990
F15—C101.356 (7)C16—H16b0.990
F16—C121.337 (5)C17—C181.490 (7)
F17—C121.344 (6)C17—H17a0.990
F18—C121.318 (5)C17—H17b0.990
F7'—C61.336 (9)C18—C191.468 (8)
F8'—C61.291 (9)C18—H18a0.990
F9'—C61.332 (9)C18—H18b0.990
F13'—C101.282 (7)C19—C201.491 (7)
F14'—C101.371 (6)C19—H19a0.990
F15'—C101.300 (6)C19—H19b0.990
O1—C11.243 (4)C20—H20a0.990
O2—C11.248 (4)C20—H20b0.990
O1—Zn1—O388.8 (1)F8'—C6—F7'111.1 (12)
O1—Zn1—O583.7 (1)F9'—C6—F7'103.9 (11)
O1—Zn1—O7167.6 (1)F9—C6—F7108.9 (5)
O1—Zn1—O1595.7 (1)F8—C6—F7101.8 (5)
O1—Zn1—O1w84.9 (1)F8'—C6—C5112.8 (7)
O3—Zn1—O5168.4 (1)F9—C6—C5113.2 (4)
O3—Zn1—O794.0 (2)F8—C6—C5111.2 (4)
O3—Zn1—O1595.5 (1)F9'—C6—C5109.9 (6)
O3—Zn1—O1w84.6 (1)F7'—C6—C5108.8 (6)
O5—Zn1—O791.6 (1)F7—C6—C5110.9 (4)
O5—Zn1—O1594.2 (1)O8—C7—O7129.8 (3)
O5—Zn1—O1w85.9 (1)O8—C7—C8114.3 (4)
O7—Zn1—O1596.1 (1)O7—C7—C8115.9 (4)
O7—Zn1—O1w83.3 (1)F10—C8—F12108.1 (4)
O15—Zn1—O1w179.4 (1)F10—C8—F11105.0 (4)
O6—Fe2—O890.9 (1)F12—C8—F11108.0 (4)
O6—Fe2—O988.8 (1)F10—C8—C7111.0 (4)
O6—Fe2—O11166.4 (1)F12—C8—C7112.8 (4)
O6—Fe2—O1383.2 (1)F11—C8—C7111.6 (4)
O6—Fe2—O1598.3 (1)O10—C9—O9129.4 (3)
O8—Fe2—O9168.1 (1)O10—C9—C10115.3 (3)
O8—Fe2—O1187.2 (1)O9—C9—C10115.3 (3)
O8—Fe2—O1384.1 (1)F13'—C10—F14125.1 (7)
O8—Fe2—O1596.3 (1)F13'—C10—F15'116.2 (6)
O9—Fe2—O1190.3 (1)F14—C10—F13109.8 (8)
O9—Fe2—O1384.1 (1)F14—C10—F15111.9 (7)
O9—Fe2—O1595.5 (1)F13'—C10—F14'103.7 (6)
O11—Fe2—O1595.3 (1)F15'—C10—F14'102.0 (6)
O11—Fe2—O1383.2 (1)F13'—C10—C9112.7 (4)
O13—Fe2—O15178.5 (1)F14—C10—C9114.3 (5)
O2—Fe3—O489.0 (1)F15'—C10—C9111.1 (4)
O2—Fe3—O1090.5 (1)F13—C10—C9111.2 (4)
O2—Fe3—O12166.9 (1)F15—C10—C9109.3 (4)
O2—Fe3—O1483.3 (1)F14'—C10—C9110.3 (4)
O2—Fe3—O1597.2 (1)O12—C11—O11128.6 (3)
O4—Fe3—O10167.0 (1)O12—C11—C12115.5 (4)
O4—Fe3—O1286.5 (1)O11—C11—C12115.9 (3)
O4—Fe3—O1484.8 (1)F18—C12—F16108.6 (4)
O4—Fe3—O1599.0 (1)F18—C12—F17108.0 (4)
O10—Fe3—O1291.2 (1)F16—C12—F17106.9 (3)
O10—Fe3—O1482.3 (1)F18—C12—C11109.2 (3)
O10—Fe3—O1594.0 (1)F16—C12—C11112.0 (3)
O12—Fe3—O1484.0 (1)F17—C12—C11112.0 (4)
O12—Fe3—O1595.7 (1)O13—C13—C14105.0 (4)
O14—Fe3—O15176.2 (1)O13—C13—H13a110.7
C1—O1—Zn1127.2 (2)C14—C13—H13a110.7
C1—O2—Fe3131.3 (2)O13—C13—H13b110.7
C3—O3—Zn1129.5 (3)C14—C13—H13b110.7
C3—O4—Fe3129.9 (3)H13a—C13—H13b108.8
C5—O5—Zn1126.2 (2)C15—C14—C13105.9 (4)
C5—O6—Fe2133.8 (3)C15—C14—H14a110.6
C7—O7—Zn1130.1 (2)C13—C14—H14a110.6
C7—O8—Fe2130.4 (3)C15—C14—H14b110.6
C9—O9—Fe2130.0 (3)C13—C14—H14b110.6
C9—O10—Fe3130.4 (2)H14a—C14—H14b108.7
C11—O11—Fe2129.9 (2)C14—C15—C16106.3 (5)
C11—O12—Fe3130.9 (2)C14—C15—H15a110.5
C13—O13—C16109.1 (3)C16—C15—H15a110.5
C13—O13—Fe2125.1 (2)C14—C15—H15b110.5
C16—O13—Fe2125.8 (2)C16—C15—H15b110.5
C17—O14—C20109.3 (3)H15a—C15—H15b108.7
C17—O14—Fe3125.4 (2)O13—C16—C15105.2 (4)
C20—O14—Fe3125.2 (2)O13—C16—H16a110.7
Zn1—O15—Fe2119.3 (1)C15—C16—H16a110.7
Zn1—O15—Fe3118.6 (1)O13—C16—H16b110.7
Fe2—O15—Fe3122.1 (1)C15—C16—H16b110.7
Zn1—O1w—H1w1119 (4)H16a—C16—H16b108.8
Zn1—O1w—H1w2119 (4)O14—C17—C18105.5 (4)
H1w1—O1w—H1w2108 (5)O14—C17—H17a110.6
O2—C1—O1129.6 (3)C18—C17—H17a110.6
O2—C1—C2115.2 (3)O14—C17—H17b110.6
O1—C1—C2115.1 (3)C18—C17—H17b110.6
F3—C2—F1109.5 (5)H17a—C17—H17b108.8
F3—C2—F2107.5 (4)C19—C18—C17106.5 (4)
F1—C2—F2106.3 (5)C19—C18—H18a110.4
F3—C2—C1113.3 (4)C17—C18—H18a110.4
F1—C2—C1113.1 (3)C19—C18—H18b110.4
F2—C2—C1106.7 (4)C17—C18—H18b110.4
O3—C3—O4129.2 (4)H18a—C18—H18b108.6
O3—C3—C4116.7 (4)C18—C19—C20104.8 (4)
O4—C3—C4114.0 (4)C18—C19—H19a110.8
F5—C4—F4106.4 (6)C20—C19—H19a110.8
F5—C4—F6107.8 (6)C18—C19—H19b110.8
F4—C4—F6106.8 (7)C20—C19—H19b110.8
F5—C4—C3109.3 (6)H19a—C19—H19b108.9
F4—C4—C3115.2 (4)O14—C20—C19105.4 (4)
F6—C4—C3111.0 (5)O14—C20—H20a110.7
O5—C5—O6128.7 (4)C19—C20—H20a110.7
O5—C5—C6117.7 (3)O14—C20—H20b110.7
O6—C5—C6113.6 (3)C19—C20—H20b110.7
F9—C6—F8110.2 (5)H20a—C20—H20b108.8
F8'—C6—F9'109.9 (12)
O15—Zn1—O1—C136.3 (3)O1—Zn1—O15—Fe349.27 (14)
O1w—Zn1—O1—C1143.7 (3)O3—Zn1—O15—Fe340.09 (16)
O7—Zn1—O1—C1162.2 (6)O5—Zn1—O15—Fe3133.30 (14)
O3—Zn1—O1—C159.1 (3)O7—Zn1—O15—Fe244.40 (16)
O5—Zn1—O1—C1129.9 (3)O1—Zn1—O15—Fe2131.66 (14)
O15—Fe3—O2—C115.9 (4)O3—Zn1—O15—Fe2138.98 (15)
O4—Fe3—O2—C183.0 (4)O5—Zn1—O15—Fe247.63 (14)
O10—Fe3—O2—C1110.0 (4)Fe3—O2—C1—O13.0 (7)
O12—Fe3—O2—C1152.6 (5)Fe3—O2—C1—C2174.1 (3)
O14—Fe3—O2—C1167.9 (4)Zn1—O1—C1—O215.6 (6)
O15—Zn1—O3—C312.1 (4)Zn1—O1—C1—C2161.4 (3)
O1w—Zn1—O3—C3168.5 (4)O2—C1—C2—F332.9 (6)
O7—Zn1—O3—C3108.6 (4)O1—C1—C2—F3149.6 (5)
O1—Zn1—O3—C383.5 (4)O2—C1—C2—F1158.3 (5)
O5—Zn1—O3—C3133.3 (5)O1—C1—C2—F124.2 (7)
O15—Fe3—O4—C332.1 (4)O2—C1—C2—F285.2 (5)
O10—Fe3—O4—C3152.4 (5)O1—C1—C2—F292.3 (5)
O12—Fe3—O4—C3127.4 (4)Zn1—O3—C3—O44.8 (8)
O2—Fe3—O4—C365.0 (4)Zn1—O3—C3—C4175.7 (4)
O14—Fe3—O4—C3148.3 (4)Fe3—O4—C3—O36.8 (7)
O15—Zn1—O5—C525.7 (3)Fe3—O4—C3—C4172.7 (4)
O1w—Zn1—O5—C5153.7 (3)O3—C3—C4—F584.0 (7)
O7—Zn1—O5—C570.5 (3)O4—C3—C4—F596.5 (6)
O1—Zn1—O5—C5121.0 (3)O3—C3—C4—F4156.3 (5)
O3—Zn1—O5—C5171.1 (5)O4—C3—C4—F423.2 (8)
O15—Fe2—O6—C517.2 (4)O3—C3—C4—F634.9 (9)
O8—Fe2—O6—C579.3 (4)O4—C3—C4—F6144.7 (6)
O9—Fe2—O6—C5112.6 (4)Zn1—O5—C5—O61.2 (6)
O11—Fe2—O6—C5161.1 (5)Zn1—O5—C5—C6179.9 (2)
O13—Fe2—O6—C5163.2 (4)Fe2—O6—C5—O54.5 (7)
O15—Zn1—O7—C719.5 (4)Fe2—O6—C5—C6174.5 (3)
O1w—Zn1—O7—C7160.5 (4)O5—C5—C6—F8'173.9 (15)
O1—Zn1—O7—C7141.9 (5)O6—C5—C6—F8'5.2 (16)
O3—Zn1—O7—C7115.4 (4)O5—C5—C6—F96.7 (7)
O5—Zn1—O7—C774.8 (4)O6—C5—C6—F9174.3 (5)
O15—Fe2—O8—C724.2 (4)O5—C5—C6—F8131.3 (5)
O6—Fe2—O8—C774.2 (4)O6—C5—C6—F849.6 (6)
O9—Fe2—O8—C7162.5 (5)O5—C5—C6—F9'63.0 (12)
O11—Fe2—O8—C7119.2 (4)O6—C5—C6—F9'118.0 (12)
O13—Fe2—O8—C7157.3 (4)O5—C5—C6—F7'50.2 (11)
O15—Fe2—O9—C917.2 (3)O6—C5—C6—F7'128.9 (11)
O8—Fe2—O9—C9156.2 (5)O5—C5—C6—F7116.1 (5)
O6—Fe2—O9—C9115.4 (3)O6—C5—C6—F763.0 (5)
O11—Fe2—O9—C978.1 (3)Fe2—O8—C7—O71.4 (7)
O13—Fe2—O9—C9161.3 (3)Fe2—O8—C7—C8178.9 (3)
O15—Fe3—O10—C926.0 (3)Zn1—O7—C7—O81.1 (7)
O4—Fe3—O10—C9149.5 (5)Zn1—O7—C7—C8178.5 (3)
O12—Fe3—O10—C969.8 (3)O8—C7—C8—F1082.8 (5)
O2—Fe3—O10—C9123.2 (3)O7—C7—C8—F1096.8 (5)
O14—Fe3—O10—C9153.6 (3)O8—C7—C8—F12155.7 (4)
O15—Fe2—O11—C1119.0 (4)O7—C7—C8—F1224.6 (6)
O8—Fe2—O11—C11115.1 (4)O8—C7—C8—F1133.9 (6)
O6—Fe2—O11—C11162.6 (5)O7—C7—C8—F11146.4 (4)
O9—Fe2—O11—C1176.5 (3)Fe3—O10—C9—O93.4 (6)
O13—Fe2—O11—C11160.5 (4)Fe3—O10—C9—C10176.5 (2)
O15—Fe3—O12—C1113.8 (3)Fe2—O9—C9—O102.1 (6)
O4—Fe3—O12—C11112.5 (3)Fe2—O9—C9—C10178.0 (2)
O10—Fe3—O12—C1180.4 (3)O10—C9—C10—F13'31.7 (8)
O2—Fe3—O12—C11177.7 (5)O9—C9—C10—F13'148.2 (8)
O14—Fe3—O12—C11162.4 (3)O10—C9—C10—F14177.8 (11)
O8—Fe2—O13—C1342.0 (4)O9—C9—C10—F142.3 (11)
O6—Fe2—O13—C1349.6 (4)O10—C9—C10—F15'100.6 (8)
O9—Fe2—O13—C13139.1 (4)O9—C9—C10—F15'79.5 (8)
O11—Fe2—O13—C13129.9 (4)O10—C9—C10—F1357.3 (7)
O8—Fe2—O13—C16139.1 (4)O9—C9—C10—F13122.6 (7)
O6—Fe2—O13—C16129.3 (4)O10—C9—C10—F1551.5 (9)
O9—Fe2—O13—C1639.8 (4)O9—C9—C10—F15128.6 (8)
O11—Fe2—O13—C1651.2 (4)O10—C9—C10—F14'147.0 (6)
O4—Fe3—O14—C1737.6 (3)O9—C9—C10—F14'32.9 (7)
O10—Fe3—O14—C17141.4 (3)Fe3—O12—C11—O1111.1 (6)
O12—Fe3—O14—C1749.4 (3)Fe3—O12—C11—C12167.3 (3)
O2—Fe3—O14—C17127.2 (3)Fe2—O11—C11—O127.7 (6)
O4—Fe3—O14—C20144.8 (4)Fe2—O11—C11—C12170.7 (3)
O10—Fe3—O14—C2036.2 (4)O12—C11—C12—F1887.4 (4)
O12—Fe3—O14—C20128.2 (4)O11—C11—C12—F1891.2 (5)
O2—Fe3—O14—C2055.2 (4)O12—C11—C12—F1632.9 (5)
O4—Fe3—O15—Fe2131.19 (15)O11—C11—C12—F16148.5 (4)
O10—Fe3—O15—Fe247.78 (15)O12—C11—C12—F17153.1 (3)
O12—Fe3—O15—Fe243.87 (15)O11—C11—C12—F1728.3 (5)
O2—Fe3—O15—Fe2138.73 (15)C16—O13—C13—C1415.3 (6)
O4—Fe3—O15—Zn147.85 (15)Fe2—O13—C13—C14165.7 (4)
O10—Fe3—O15—Zn1133.18 (14)O13—C13—C14—C1527.6 (7)
O12—Fe3—O15—Zn1135.17 (14)C13—C14—C15—C1628.8 (8)
O2—Fe3—O15—Zn142.22 (15)C13—O13—C16—C151.8 (6)
O8—Fe2—O15—Fe3133.32 (15)Fe2—O13—C16—C15177.2 (4)
O6—Fe2—O15—Fe3134.88 (15)C14—C15—C16—O1319.3 (8)
O9—Fe2—O15—Fe345.31 (15)C20—O14—C17—C182.8 (6)
O11—Fe2—O15—Fe345.52 (16)Fe3—O14—C17—C18175.2 (4)
O8—Fe2—O15—Zn145.71 (16)O14—C17—C18—C1919.9 (7)
O6—Fe2—O15—Zn146.08 (16)C17—C18—C19—C2029.1 (8)
O9—Fe2—O15—Zn1135.66 (14)C17—O14—C20—C1915.0 (6)
O11—Fe2—O15—Zn1133.51 (14)Fe3—O14—C20—C19167.0 (4)
O7—Zn1—O15—Fe3134.67 (15)C18—C19—C20—O1427.1 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O1i0.85 (1)2.34 (4)2.961 (4)131 (5)
O1w—H1w2···O5i0.84 (1)2.04 (2)2.843 (4)159 (5)
Symmetry code: (i) x+1, y+1, z+1.
 

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