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In the oxo-centered title compound, [CuFe2O(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 [CuFe2O(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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006762/cf6337sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006762/cf6337Isup2.hkl
Contains datablock I

CCDC reference: 238680

Key indicators

  • Single-crystal X-ray study
  • T = 163 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.039
  • wR factor = 0.109
  • 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
Alert level B 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 PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C18 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C2 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C6 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C8 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C10
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.684 0.862 Tmin and Tmax expected: 0.584 0.858 RR = 1.166 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.17 PLAT213_ALERT_2_C Atom F5 has ADP max/min Ratio ............. 3.80 prolat PLAT213_ALERT_2_C Atom F6 has ADP max/min Ratio ............. 3.40 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.84 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O2 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O5 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 .... O11 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C15 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Cu1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C3 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C5 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C12 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Fe1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 14.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C14 - C15 ... 1.41 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact F10 .. C1 .. 2.96 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555
1 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 26 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 24 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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)oxocopper(II)diiron(III) top
Crystal data top
[CuFe2O(C2F3O2)6(C4H8O)2(H2O)]Z = 2
Mr = 1031.58F(000) = 1018
Triclinic, P1Dx = 1.899 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.1773 (6) ÅCell parameters from 6402 reflections
b = 12.8141 (8) Åθ = 2.5–26.4°
c = 16.377 (1) ŵ = 1.54 mm1
α = 96.216 (1)°T = 163 K
β = 105.780 (1)°Prism, orange
γ = 99.425 (1)°0.40 × 0.30 × 0.10 mm
V = 1804.5 (2) Å3
Data collection top
Bruker P4/CCD area-detector
diffractometer
7279 independent reflections
Radiation source: fine-focus sealed tube5780 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 26.6°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 711
Tmin = 0.684, Tmax = 0.862k = 1616
22910 measured reflectionsl = 2020
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H atoms treated by a mixture of independent and constrained refinement
S = 1.00 w = 1/[σ2(Fo2) + (0.0557P)2 + 2.3114P]
where P = (Fo2 + 2Fc2)/3
7279 reflections(Δ/σ)max = 0.001
581 parametersΔρmax = 0.66 e Å3
105 restraintsΔρmin = 0.71 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.29045 (5)0.39136 (3)0.36389 (2)0.02979 (16)0.730 (2)
Cu20.17596 (5)0.13010 (4)0.30051 (3)0.03231 (17)0.151 (9)
Cu30.30451 (5)0.28385 (4)0.17520 (3)0.02951 (16)0.118 (9)
Fe10.29045 (5)0.39136 (3)0.36389 (2)0.02979 (16)0.270 (2)
Fe20.17596 (5)0.13010 (4)0.30051 (3)0.03231 (17)0.849 (9)
Fe30.30451 (5)0.28385 (4)0.17520 (3)0.02951 (16)0.882 (9)
F10.7963 (3)0.5605 (3)0.39318 (18)0.0930 (12)
F20.6754 (5)0.6182 (3)0.2832 (3)0.1226 (16)
F30.8018 (4)0.4958 (4)0.2702 (2)0.1269 (18)
F40.1293 (4)0.5714 (3)0.0714 (2)0.0894 (10)
F50.0404 (6)0.5464 (6)0.1319 (4)0.192 (3)
F60.1624 (10)0.6619 (4)0.1917 (3)0.221 (4)
F70.5897 (5)0.1248 (4)0.5431 (3)0.0905 (18)0.803 (9)
F80.4019 (5)0.1165 (5)0.5906 (3)0.100 (2)0.803 (9)
F90.5682 (8)0.2631 (3)0.6203 (3)0.112 (2)0.803 (9)
F100.2677 (3)0.2722 (3)0.3360 (2)0.1044 (13)
F110.1987 (4)0.1763 (3)0.4289 (3)0.1007 (12)
F120.1370 (4)0.3471 (3)0.4626 (3)0.1115 (14)
F130.4879 (10)0.0297 (8)0.1146 (4)0.062 (3)0.438 (16)
F140.4991 (19)0.0820 (10)0.2334 (10)0.102 (4)0.438 (16)
F150.6624 (7)0.0542 (8)0.2189 (10)0.089 (4)0.438 (16)
F160.1188 (3)0.0708 (2)0.03797 (14)0.0618 (7)
F170.2121 (3)0.0214 (2)0.04418 (18)0.0753 (8)
F180.2396 (3)0.1410 (3)0.0422 (2)0.0897 (11)
F7'0.6394 (10)0.2292 (15)0.5762 (10)0.082 (6)0.197 (9)
F8'0.471 (3)0.0825 (8)0.5573 (11)0.129 (9)0.197 (9)
F9'0.454 (2)0.2268 (16)0.6285 (6)0.087 (6)0.197 (9)
F13'0.5412 (15)0.0022 (9)0.1256 (6)0.100 (3)0.562 (16)
F14'0.4390 (9)0.1021 (4)0.1927 (7)0.079 (3)0.562 (16)
F15'0.6317 (11)0.0100 (8)0.2641 (6)0.102 (4)0.562 (16)
O10.5120 (3)0.4523 (2)0.36314 (15)0.0406 (6)
O20.5077 (3)0.3924 (2)0.22833 (15)0.0485 (7)
O30.2054 (4)0.4943 (3)0.27150 (18)0.0673 (9)
O40.1984 (3)0.4052 (2)0.14544 (17)0.0483 (7)
O50.4130 (3)0.3148 (2)0.47513 (17)0.0492 (7)
O60.3127 (3)0.1419 (2)0.42318 (17)0.0531 (7)
O70.0868 (3)0.3530 (2)0.38915 (19)0.0544 (7)
O80.0065 (3)0.1761 (2)0.34313 (19)0.0499 (7)
O90.3253 (3)0.05293 (19)0.25887 (18)0.0441 (6)
O100.4219 (3)0.1612 (2)0.17894 (16)0.0422 (6)
O110.0144 (3)0.0835 (2)0.18126 (17)0.0496 (7)
O120.1074 (3)0.1853 (2)0.09645 (15)0.0428 (6)
O130.0830 (3)0.02156 (19)0.32102 (16)0.0426 (6)
O140.3634 (3)0.2947 (2)0.06093 (14)0.0374 (5)
O150.2570 (2)0.26585 (16)0.27863 (13)0.0277 (5)
O1w0.3229 (3)0.5201 (2)0.45199 (16)0.0382 (6)
H1w10.313 (6)0.511 (4)0.5006 (17)0.083 (18)*
H1w20.394 (4)0.573 (2)0.457 (3)0.057 (14)*
C10.5637 (4)0.4487 (3)0.3007 (2)0.0376 (8)
C20.7150 (5)0.5296 (4)0.3124 (3)0.0637 (13)
C30.1776 (4)0.4801 (3)0.1938 (2)0.0439 (9)
C40.1071 (8)0.5661 (5)0.1459 (3)0.0824 (18)
C50.3965 (4)0.2184 (3)0.4788 (2)0.0358 (7)
C60.4908 (5)0.1842 (3)0.5605 (3)0.0546 (10)
C70.0036 (4)0.2656 (3)0.3759 (2)0.0387 (8)
C80.1525 (5)0.2665 (4)0.4020 (3)0.0579 (11)
C90.4096 (4)0.0801 (3)0.2135 (2)0.0338 (7)
C100.5133 (5)0.0005 (3)0.1977 (2)0.0503 (10)
C110.0089 (4)0.1186 (3)0.1128 (2)0.0355 (8)
C120.1429 (4)0.0764 (4)0.0391 (3)0.0496 (10)
C130.0315 (6)0.0424 (3)0.3954 (3)0.0603 (12)
H13a0.03370.00820.40720.072*
H13b0.12090.03580.44700.072*
C140.0601 (8)0.1552 (4)0.3707 (4)0.0851 (18)
H14a0.04770.19160.42180.102*
H14b0.17120.15560.34550.102*
C150.0018 (8)0.2076 (4)0.3099 (4)0.093 (2)
H15a0.08530.26200.26800.112*
H15b0.08070.24370.33880.112*
C160.0617 (7)0.1225 (3)0.2651 (3)0.0697 (15)
H16a0.16140.13400.25710.084*
H16b0.01180.12330.20800.084*
C170.2637 (5)0.3178 (4)0.0178 (2)0.0554 (11)
H17a0.24340.39110.00900.066*
H17b0.16380.26590.03700.066*
C180.3507 (7)0.3078 (7)0.0822 (3)0.097 (2)
H18a0.31090.23770.12050.116*
H18b0.33950.36540.11780.116*
C190.5122 (6)0.3171 (5)0.0337 (3)0.0761 (15)
H19a0.56810.39270.02170.091*
H19b0.56400.27330.06600.091*
C200.5078 (5)0.2770 (5)0.0470 (3)0.0624 (13)
H20a0.51100.19980.04180.075*
H20b0.59690.31670.09550.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0281 (2)0.0322 (2)0.0242 (2)0.00341 (17)0.00491 (16)0.00501 (16)
Fe20.0349 (3)0.0322 (3)0.0299 (3)0.00408 (19)0.0136 (2)0.00125 (18)
Fe30.0290 (3)0.0336 (3)0.0244 (2)0.00668 (19)0.00657 (18)0.00092 (17)
Fe10.0281 (2)0.0322 (2)0.0242 (2)0.00341 (17)0.00491 (16)0.00501 (16)
Cu20.0349 (3)0.0322 (3)0.0299 (3)0.00408 (19)0.0136 (2)0.00125 (18)
Cu30.0290 (3)0.0336 (3)0.0244 (2)0.00668 (19)0.00657 (18)0.00092 (17)
F10.0656 (18)0.123 (3)0.0525 (16)0.0523 (18)0.0004 (14)0.0061 (16)
F20.120 (3)0.093 (3)0.130 (3)0.040 (2)0.017 (3)0.059 (2)
F30.069 (2)0.189 (4)0.099 (3)0.054 (2)0.054 (2)0.032 (3)
F40.131 (3)0.077 (2)0.085 (2)0.051 (2)0.045 (2)0.0413 (17)
F50.137 (4)0.358 (9)0.210 (6)0.190 (5)0.116 (4)0.213 (6)
F60.419 (11)0.094 (3)0.121 (4)0.146 (5)0.012 (5)0.011 (3)
F70.077 (3)0.114 (4)0.086 (3)0.056 (3)0.010 (2)0.023 (2)
F80.093 (3)0.145 (5)0.066 (3)0.015 (3)0.019 (2)0.064 (3)
F90.153 (5)0.076 (3)0.056 (3)0.019 (3)0.043 (3)0.009 (2)
F100.0463 (17)0.163 (4)0.104 (3)0.048 (2)0.0091 (17)0.015 (2)
F110.091 (2)0.111 (3)0.141 (3)0.032 (2)0.088 (2)0.038 (2)
F120.084 (2)0.122 (3)0.130 (3)0.011 (2)0.068 (2)0.052 (2)
F130.052 (4)0.072 (5)0.052 (4)0.029 (4)0.004 (3)0.029 (4)
F140.146 (9)0.112 (7)0.104 (7)0.084 (6)0.077 (6)0.062 (6)
F150.034 (3)0.089 (6)0.124 (8)0.025 (3)0.005 (4)0.037 (5)
F160.0482 (14)0.0895 (19)0.0357 (12)0.0088 (13)0.0026 (10)0.0082 (12)
F170.0491 (15)0.086 (2)0.0657 (17)0.0229 (14)0.0075 (13)0.0154 (15)
F180.0466 (15)0.119 (3)0.086 (2)0.0457 (17)0.0069 (14)0.0313 (18)
F7'0.047 (7)0.115 (11)0.078 (9)0.018 (7)0.001 (6)0.034 (8)
F8'0.147 (13)0.114 (12)0.122 (12)0.037 (9)0.020 (9)0.041 (9)
F9'0.099 (10)0.118 (11)0.049 (7)0.030 (8)0.020 (7)0.020 (7)
F13'0.138 (7)0.108 (6)0.113 (6)0.072 (6)0.097 (6)0.050 (5)
F14'0.092 (4)0.044 (3)0.111 (6)0.030 (3)0.042 (4)0.007 (3)
F15'0.075 (5)0.099 (5)0.112 (6)0.061 (4)0.023 (4)0.007 (4)
O10.0380 (13)0.0404 (14)0.0379 (13)0.0029 (11)0.0137 (11)0.0074 (10)
O20.0407 (14)0.0672 (18)0.0282 (13)0.0091 (13)0.0092 (11)0.0004 (12)
O30.090 (2)0.070 (2)0.0395 (16)0.0449 (18)0.0044 (15)0.0093 (14)
O40.0670 (18)0.0471 (15)0.0397 (14)0.0300 (14)0.0195 (13)0.0072 (12)
O50.0555 (17)0.0353 (15)0.0441 (15)0.0072 (12)0.0006 (13)0.0053 (11)
O60.0626 (18)0.0369 (14)0.0424 (15)0.0048 (13)0.0043 (13)0.0063 (12)
O70.0388 (15)0.0532 (17)0.0629 (18)0.0028 (13)0.0179 (13)0.0227 (14)
O80.0530 (16)0.0396 (14)0.0685 (18)0.0099 (12)0.0387 (15)0.0033 (13)
O90.0492 (15)0.0328 (13)0.0589 (16)0.0096 (11)0.0301 (13)0.0050 (11)
O100.0481 (15)0.0545 (16)0.0372 (13)0.0282 (12)0.0212 (12)0.0136 (12)
O110.0429 (15)0.0573 (17)0.0397 (15)0.0063 (13)0.0084 (12)0.0047 (12)
O120.0385 (14)0.0530 (16)0.0297 (12)0.0006 (12)0.0073 (10)0.0016 (11)
O130.0542 (16)0.0330 (13)0.0403 (13)0.0035 (11)0.0246 (12)0.0036 (10)
O140.0388 (13)0.0509 (15)0.0266 (11)0.0163 (11)0.0114 (10)0.0072 (10)
O150.0275 (11)0.0281 (11)0.0245 (10)0.0031 (9)0.0071 (9)0.0029 (8)
O1w0.0413 (14)0.0355 (14)0.0313 (13)0.0047 (11)0.0074 (11)0.0088 (10)
C10.0370 (18)0.0382 (19)0.0329 (18)0.0007 (15)0.0065 (15)0.0085 (14)
C20.058 (3)0.076 (3)0.043 (2)0.024 (2)0.013 (2)0.011 (2)
C30.044 (2)0.043 (2)0.042 (2)0.0164 (17)0.0079 (17)0.0022 (16)
C40.123 (5)0.079 (4)0.064 (3)0.072 (4)0.028 (3)0.010 (3)
C50.0345 (18)0.0377 (19)0.0347 (18)0.0062 (15)0.0116 (15)0.0023 (14)
C60.049 (2)0.066 (3)0.043 (2)0.009 (2)0.0051 (19)0.008 (2)
C70.0326 (18)0.053 (2)0.0289 (17)0.0139 (17)0.0064 (14)0.0005 (15)
C80.044 (2)0.073 (3)0.064 (3)0.022 (2)0.024 (2)0.004 (2)
C90.0307 (17)0.0385 (18)0.0286 (16)0.0097 (14)0.0045 (13)0.0025 (14)
C100.053 (2)0.057 (3)0.052 (2)0.030 (2)0.020 (2)0.015 (2)
C110.0276 (16)0.0398 (19)0.0369 (18)0.0079 (14)0.0107 (14)0.0083 (15)
C120.0328 (19)0.065 (3)0.044 (2)0.0092 (19)0.0079 (16)0.0111 (19)
C130.089 (3)0.048 (2)0.052 (2)0.000 (2)0.042 (2)0.0082 (19)
C140.117 (5)0.057 (3)0.090 (4)0.010 (3)0.060 (4)0.013 (3)
C150.121 (5)0.046 (3)0.116 (5)0.024 (3)0.072 (4)0.006 (3)
C160.096 (4)0.035 (2)0.078 (3)0.015 (2)0.052 (3)0.014 (2)
C170.060 (3)0.077 (3)0.034 (2)0.026 (2)0.0121 (19)0.021 (2)
C180.097 (4)0.172 (7)0.046 (3)0.058 (5)0.035 (3)0.046 (4)
C190.081 (4)0.102 (4)0.071 (3)0.030 (3)0.051 (3)0.034 (3)
C200.050 (2)0.104 (4)0.049 (2)0.032 (3)0.028 (2)0.023 (2)
Geometric parameters (Å, º) top
Cu1—O12.059 (2)O3—C31.215 (5)
Cu1—O32.183 (3)O4—C31.249 (4)
Cu1—O52.276 (3)O5—C51.230 (4)
Cu1—O72.017 (3)O6—C51.249 (4)
Cu1—O151.936 (2)O7—C71.240 (5)
Cu1—O1w1.996 (2)O8—C71.241 (4)
Fe2—O62.033 (3)O9—C91.245 (4)
Fe2—O82.013 (3)O10—C91.240 (4)
Fe2—O92.032 (2)O11—C111.244 (4)
Fe2—O112.062 (3)O12—C111.244 (4)
Fe2—O132.091 (2)O13—C131.456 (4)
Fe2—O151.888 (2)O13—C161.454 (5)
Fe3—O22.044 (3)O14—C171.455 (4)
Fe3—O42.002 (3)O14—C201.453 (5)
Fe3—O102.042 (2)O1w—H1w10.84 (1)
Fe3—O122.040 (2)O1w—H1w20.84 (1)
Fe3—O142.096 (2)C1—C21.543 (5)
Fe3—O151.889 (2)C3—C41.547 (6)
F1—C21.310 (5)C5—C61.534 (5)
F2—C21.345 (6)C7—C81.539 (5)
F3—C21.283 (6)C9—C101.552 (5)
F4—C41.297 (6)C11—C121.545 (5)
F5—C41.286 (8)C13—C141.499 (6)
F6—C41.311 (7)C13—H13a0.990
F7—C61.344 (5)C13—H13b0.990
F8—C61.319 (5)C14—C151.411 (8)
F9—C61.287 (5)C14—H14a0.990
F10—C81.308 (5)C14—H14b0.990
F11—C81.327 (6)C15—C161.505 (7)
F12—C81.313 (5)C15—H15a0.990
F13—C101.320 (7)C15—H15b0.990
F14—C101.268 (8)C16—H16a0.990
F15—C101.360 (7)C16—H16b0.990
F16—C121.336 (5)C17—C181.493 (6)
F17—C121.332 (5)C17—H17a0.990
F18—C121.316 (5)C17—H17b0.990
F7'—C61.333 (9)C18—C191.457 (8)
F8'—C61.280 (9)C18—H18a0.990
F9'—C61.338 (9)C18—H18b0.990
F13'—C101.276 (7)C19—C201.478 (6)
F14'—C101.362 (6)C19—H19a0.990
F15'—C101.290 (6)C19—H19b0.990
O1—C11.239 (4)C20—H20a0.990
O2—C11.245 (4)C20—H20b0.990
O1—Cu1—O388.9 (1)F8'—C6—F7'111.8 (11)
O1—Cu1—O583.6 (1)F8'—C6—F9'108.9 (11)
O1—Cu1—O7167.6 (1)F7'—C6—F9'103.9 (10)
O1—Cu1—O1595.8 (1)F9—C6—F7108.2 (5)
O1—Cu1—O1w84.8 (1)F8—C6—F7101.9 (4)
O3—Cu1—O5168.5 (1)F8'—C6—C5113.4 (7)
O3—Cu1—O793.8 (1)F9—C6—C5113.9 (4)
O3—Cu1—O1595.4 (1)F8—C6—C5111.0 (3)
O3—Cu1—O1w84.7 (1)F7'—C6—C5108.8 (6)
O5—Cu1—O1594.1 (1)F9'—C6—C5109.6 (6)
O5—Cu1—O791.7 (1)F7—C6—C5111.2 (3)
O5—Cu1—O1w85.9 (1)O8—C7—O7129.5 (3)
O7—Cu1—O1596.0 (1)O8—C7—C8114.2 (4)
O7—Cu1—O1w83.4 (1)O7—C7—C8116.3 (3)
O15—Cu1—O1w179.4 (1)F10—C8—F12108.0 (4)
O6—Fe2—O891.0 (1)F10—C8—F11104.8 (4)
O6—Fe2—O988.9 (1)F12—C8—F11108.2 (4)
O6—Fe2—O11166.5 (1)F10—C8—C7111.0 (4)
O6—Fe2—O1383.3 (1)F12—C8—C7112.6 (4)
O6—Fe2—O1598.3 (1)F11—C8—C7111.9 (4)
O8—Fe2—O9168.2 (1)O10—C9—O9129.3 (3)
O8—Fe2—O1187.1 (1)O10—C9—C10115.5 (3)
O8—Fe2—O1384.1 (1)O9—C9—C10115.2 (3)
O8—Fe2—O1596.2 (1)F13'—C10—F15'116.2 (6)
O9—Fe2—O1595.5 (1)F14—C10—F13109.1 (7)
O9—Fe2—O1190.2 (1)F14—C10—F15112.5 (7)
O9—Fe2—O1384.2 (1)F13'—C10—F14'104.3 (6)
O11—Fe2—O1383.3 (1)F15'—C10—F14'101.9 (5)
O11—Fe2—O1595.2 (1)F14—C10—C9114.6 (5)
O13—Fe2—O15178.4 (1)F13'—C10—C9112.6 (4)
O2—Fe3—O489.0 (1)F15'—C10—C9110.7 (4)
O2—Fe3—O1090.5 (1)F13—C10—C9110.7 (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—O11128.7 (3)
O4—Fe3—O10166.9 (1)O12—C11—C12115.7 (3)
O4—Fe3—O1286.4 (1)O11—C11—C12115.6 (3)
O4—Fe3—O1484.8 (1)F18—C12—F17107.9 (3)
O4—Fe3—O1599.0 (1)F18—C12—F16108.4 (4)
O10—Fe3—O1482.2 (1)F17—C12—F16106.7 (3)
O10—Fe3—O1291.2 (1)F18—C12—C11109.4 (3)
O10—Fe3—O1594.1 (1)F17—C12—C11112.4 (4)
O12—Fe3—O1484.0 (1)F16—C12—C11111.8 (3)
O12—Fe3—O1595.7 (1)O13—C13—C14104.6 (3)
O14—Fe3—O15176.2 (1)O13—C13—H13a110.8
C1—O1—Cu1127.4 (2)C14—C13—H13a110.8
C1—O2—Fe3131.5 (2)O13—C13—H13b110.8
C3—O3—Cu1129.7 (3)C14—C13—H13b110.8
C3—O4—Fe3129.6 (3)H13a—C13—H13b108.9
C5—O5—Cu1126.4 (2)C15—C14—C13106.5 (4)
C5—O6—Fe2134.0 (2)C15—C14—H14a110.4
C7—O7—Cu1130.5 (2)C13—C14—H14a110.4
C7—O8—Fe2130.4 (2)C15—C14—H14b110.4
C9—O9—Fe2130.3 (2)C13—C14—H14b110.4
C9—O10—Fe3130.4 (2)H14a—C14—H14b108.6
C11—O11—Fe2129.9 (2)C14—C15—C16106.7 (4)
C11—O12—Fe3130.9 (2)C14—C15—H15a110.4
C13—O13—C16109.2 (3)C16—C15—H15a110.4
C13—O13—Fe2124.8 (2)C14—C15—H15b110.4
C16—O13—Fe2126.0 (2)C16—C15—H15b110.4
C17—O14—C20109.4 (3)H15a—C15—H15b108.6
C17—O14—Fe3125.2 (2)O13—C16—C15105.4 (4)
C20—O14—Fe3125.4 (2)O13—C16—H16a110.7
Fe3—O15—Fe2122.1 (1)C15—C16—H16a110.7
Fe3—O15—Cu1118.6 (1)O13—C16—H16b110.7
Fe2—O15—Cu1119.3 (1)C15—C16—H16b110.7
Cu1—O1w—H1w1119 (4)H16a—C16—H16b108.8
Cu1—O1w—H1w2120 (3)O14—C17—C18105.1 (4)
H1w1—O1w—H1w2111 (5)O14—C17—H17a110.7
O1—C1—O2129.3 (3)C18—C17—H17a110.7
O1—C1—C2115.5 (3)O14—C17—H17b110.7
O2—C1—C2115.1 (3)C18—C17—H17b110.7
F3—C2—F1108.9 (4)H17a—C17—H17b108.8
F3—C2—F2107.7 (4)C19—C18—C17106.7 (4)
F1—C2—F2106.0 (4)C19—C18—H18a110.4
F3—C2—C1113.6 (4)C17—C18—H18a110.4
F1—C2—C1113.0 (3)C19—C18—H18b110.4
F2—C2—C1107.2 (4)C17—C18—H18b110.4
O3—C3—O4129.4 (4)H18a—C18—H18b108.6
O3—C3—C4116.8 (4)C18—C19—C20105.0 (4)
O4—C3—C4113.8 (4)C18—C19—H19a110.7
F5—C4—F4106.0 (5)C20—C19—H19a110.7
F5—C4—F6107.8 (6)C18—C19—H19b110.7
F4—C4—F6106.8 (6)C20—C19—H19b110.7
F5—C4—C3109.8 (5)H19a—C19—H19b108.8
F4—C4—C3115.1 (4)O14—C20—C19105.9 (4)
F6—C4—C3111.1 (5)O14—C20—H20a110.6
O5—C5—O6128.3 (3)C19—C20—H20a110.6
O5—C5—C6117.7 (3)O14—C20—H20b110.6
O6—C5—C6114.0 (3)C19—C20—H20b110.6
F9—C6—F8109.9 (5)H20a—C20—H20b108.7
O15—Cu1—O1—C135.9 (3)O1—Cu1—O15—Fe349.09 (14)
O1w—Cu1—O1—C1144.2 (3)O3—Cu1—O15—Fe340.36 (15)
O7—Cu1—O1—C1162.4 (5)O5—Cu1—O15—Fe3133.06 (13)
O3—Cu1—O1—C159.4 (3)O7—Cu1—O15—Fe244.45 (15)
O5—Cu1—O1—C1129.4 (3)O1—Cu1—O15—Fe2131.66 (13)
O15—Fe3—O2—C115.7 (4)O3—Cu1—O15—Fe2138.89 (15)
O4—Fe3—O2—C183.3 (4)O5—Cu1—O15—Fe247.69 (14)
O12—Fe3—O2—C1152.7 (4)Cu1—O1—C1—O214.9 (6)
O10—Fe3—O2—C1109.9 (4)Cu1—O1—C1—C2161.6 (3)
O14—Fe3—O2—C1168.1 (4)Fe3—O2—C1—O12.4 (6)
O15—Cu1—O3—C312.6 (4)Fe3—O2—C1—C2174.2 (3)
O1w—Cu1—O3—C3168.0 (4)O1—C1—C2—F3149.2 (4)
O7—Cu1—O3—C3109.0 (4)O2—C1—C2—F333.8 (6)
O1—Cu1—O3—C383.1 (4)O1—C1—C2—F124.5 (6)
O5—Cu1—O3—C3132.6 (5)O2—C1—C2—F1158.5 (4)
O15—Fe3—O4—C331.8 (4)O1—C1—C2—F291.9 (4)
O12—Fe3—O4—C3127.1 (4)O2—C1—C2—F285.2 (5)
O10—Fe3—O4—C3153.0 (5)Cu1—O3—C3—O44.5 (7)
O2—Fe3—O4—C365.2 (4)Cu1—O3—C3—C4175.8 (4)
O14—Fe3—O4—C3148.6 (4)Fe3—O4—C3—O36.7 (7)
O15—Cu1—O5—C525.9 (3)Fe3—O4—C3—C4173.0 (4)
O1w—Cu1—O5—C5153.5 (3)O3—C3—C4—F584.2 (6)
O7—Cu1—O5—C570.3 (3)O4—C3—C4—F596.0 (6)
O1—Cu1—O5—C5121.2 (3)O3—C3—C4—F4156.4 (5)
O3—Cu1—O5—C5171.1 (5)O4—C3—C4—F423.4 (7)
O15—Fe2—O6—C517.0 (4)O3—C3—C4—F634.9 (8)
O8—Fe2—O6—C579.5 (4)O4—C3—C4—F6144.9 (6)
O9—Fe2—O6—C5112.3 (4)Cu1—O5—C5—O61.3 (6)
O11—Fe2—O6—C5161.3 (4)Cu1—O5—C5—C6179.8 (2)
O13—Fe2—O6—C5163.4 (4)Fe2—O6—C5—O54.6 (7)
O15—Cu1—O7—C719.8 (4)Fe2—O6—C5—C6174.3 (3)
O1w—Cu1—O7—C7160.1 (4)O5—C5—C6—F8'177.4 (14)
O1—Cu1—O7—C7141.9 (5)O6—C5—C6—F8'1.6 (15)
O3—Cu1—O7—C7115.6 (4)O5—C5—C6—F95.9 (7)
O5—Cu1—O7—C774.5 (4)O6—C5—C6—F9175.1 (5)
O15—Fe2—O8—C724.8 (4)O5—C5—C6—F8130.6 (5)
O9—Fe2—O8—C7163.0 (5)O6—C5—C6—F850.4 (5)
O6—Fe2—O8—C773.7 (3)O5—C5—C6—F7'52.3 (11)
O11—Fe2—O8—C7119.7 (4)O6—C5—C6—F7'126.7 (11)
O13—Fe2—O8—C7156.8 (4)O5—C5—C6—F9'60.7 (11)
O15—Fe2—O9—C917.0 (3)O6—C5—C6—F9'120.3 (11)
O8—Fe2—O9—C9155.2 (5)O5—C5—C6—F7116.7 (4)
O6—Fe2—O9—C9115.2 (3)O6—C5—C6—F762.3 (5)
O11—Fe2—O9—C978.2 (3)Fe2—O8—C7—O72.5 (6)
O13—Fe2—O9—C9161.4 (3)Fe2—O8—C7—C8178.7 (3)
O15—Fe3—O10—C925.9 (3)Cu1—O7—C7—O80.2 (6)
O4—Fe3—O10—C9149.4 (5)Cu1—O7—C7—C8178.6 (3)
O12—Fe3—O10—C969.9 (3)O8—C7—C8—F1082.5 (5)
O2—Fe3—O10—C9123.1 (3)O7—C7—C8—F1096.5 (5)
O14—Fe3—O10—C9153.7 (3)O8—C7—C8—F12156.3 (4)
O15—Fe2—O11—C1119.5 (3)O7—C7—C8—F1224.7 (6)
O8—Fe2—O11—C11115.5 (3)O8—C7—C8—F1134.2 (5)
O9—Fe2—O11—C1176.0 (3)O7—C7—C8—F11146.8 (4)
O6—Fe2—O11—C11162.2 (5)Fe3—O10—C9—O93.1 (6)
O13—Fe2—O11—C11160.1 (3)Fe3—O10—C9—C10176.4 (2)
O15—Fe3—O12—C1114.0 (3)Fe2—O9—C9—O102.5 (6)
O4—Fe3—O12—C11112.7 (3)Fe2—O9—C9—C10178.0 (2)
O10—Fe3—O12—C1180.2 (3)O10—C9—C10—F14179.9 (10)
O2—Fe3—O12—C11177.6 (4)O9—C9—C10—F140.3 (11)
O14—Fe3—O12—C11162.2 (3)O10—C9—C10—F13'29.5 (9)
O8—Fe2—O13—C1342.0 (3)O9—C9—C10—F13'150.1 (8)
O9—Fe2—O13—C13139.3 (3)O10—C9—C10—F15'102.5 (8)
O6—Fe2—O13—C1349.7 (3)O9—C9—C10—F15'77.9 (8)
O11—Fe2—O13—C13129.8 (3)O10—C9—C10—F1356.0 (7)
O8—Fe2—O13—C16139.1 (4)O9—C9—C10—F13123.6 (6)
O9—Fe2—O13—C1639.6 (4)O10—C9—C10—F1552.8 (9)
O6—Fe2—O13—C16129.2 (4)O9—C9—C10—F15127.6 (8)
O11—Fe2—O13—C1651.3 (4)O10—C9—C10—F14'145.6 (6)
O4—Fe3—O14—C1737.7 (3)O9—C9—C10—F14'34.1 (6)
O12—Fe3—O14—C1749.3 (3)Fe3—O12—C11—O1110.5 (6)
O10—Fe3—O14—C17141.3 (3)Fe3—O12—C11—C12167.3 (2)
O2—Fe3—O14—C17127.2 (3)Fe2—O11—C11—O127.0 (6)
O4—Fe3—O14—C20144.4 (3)Fe2—O11—C11—C12170.8 (2)
O12—Fe3—O14—C20128.7 (3)O12—C11—C12—F1887.1 (4)
O10—Fe3—O14—C2036.6 (3)O11—C11—C12—F1891.0 (5)
O2—Fe3—O14—C2054.8 (3)O12—C11—C12—F17153.1 (3)
O4—Fe3—O15—Fe2131.27 (14)O11—C11—C12—F1728.8 (5)
O12—Fe3—O15—Fe243.99 (15)O12—C11—C12—F1633.1 (5)
O10—Fe3—O15—Fe247.64 (14)O11—C11—C12—F16148.8 (4)
O2—Fe3—O15—Fe2138.66 (14)C16—O13—C13—C1414.7 (6)
O4—Fe3—O15—Cu147.96 (14)Fe2—O13—C13—C14166.3 (4)
O12—Fe3—O15—Cu1135.24 (13)O13—C13—C14—C1526.4 (7)
O10—Fe3—O15—Cu1133.13 (13)C13—C14—C15—C1627.6 (8)
O2—Fe3—O15—Cu142.11 (14)C13—O13—C16—C151.5 (6)
O8—Fe2—O15—Fe3133.34 (14)Fe2—O13—C16—C15177.5 (4)
O9—Fe2—O15—Fe345.06 (15)C14—C15—C16—O1318.3 (7)
O6—Fe2—O15—Fe3134.74 (14)C20—O14—C17—C182.9 (6)
O11—Fe2—O15—Fe345.66 (15)Fe3—O14—C17—C18175.4 (4)
O8—Fe2—O15—Cu145.89 (15)O14—C17—C18—C1919.4 (7)
O9—Fe2—O15—Cu1135.71 (13)C17—C18—C19—C2028.3 (7)
O6—Fe2—O15—Cu146.04 (15)C17—O14—C20—C1914.4 (5)
O11—Fe2—O15—Cu1133.57 (13)Fe3—O14—C20—C19167.4 (3)
O7—Cu1—O15—Fe3134.80 (14)C18—C19—C20—O1426.2 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O1i0.84 (1)2.32 (4)2.947 (3)132 (5)
O1w—H1w2···O5i0.84 (1)2.05 (2)2.824 (4)153 (4)
Symmetry code: (i) x+1, y+1, z+1.
 

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