Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002734/lh6396sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002734/lh6396Isup2.hkl |
CCDC reference: 269819
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.007 Å
- R factor = 0.043
- wR factor = 0.112
- Data-to-parameter ratio = 11.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.64 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C37
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.504 From the CIF: _refine_ls_abs_structure_Flack_su 0.019 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.50 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.75 mm PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.65 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.30 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C87 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C57 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 C86 - C87 ... 1.39 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 7614 Count of symmetry unique reflns 4327 Completeness (_total/calc) 175.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3287 Fraction of Friedel pairs measured 0.760 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 1997–2001); cell refinement: DENZO–SMN (Otwinowski & Minor, 1997); data reduction: DENZO–SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 2001); software used to prepare material for publication: SHELXTL/PC.
[Fe(C5HF6O2)2(C4HF8O)2] | F(000) = 2464 |
Mr = 614.17 | Dx = 1.749 Mg m−3 |
Orthorhombic, Pna21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2n | Cell parameters from 5860 reflections |
a = 18.0117 (5) Å | θ = 1.7–27.5° |
b = 20.2080 (6) Å | µ = 0.78 mm−1 |
c = 12.8156 (5) Å | T = 100 K |
V = 4664.6 (3) Å3 | Plate, dark red |
Z = 8 | 0.75 × 0.63 × 0.20 mm |
Nonius KappaCCD diffractometer | 7614 independent reflections |
Radiation source: fine-focus sealed tube | 5960 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
φ scans, and ω scans with κ offsets | θmax = 25.0°, θmin = 2.8° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = −21→21 |
Tmin = 0.509, Tmax = 0.853 | k = −21→24 |
46962 measured reflections | l = −13→15 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.044 | H-atom parameters constrained |
wR(F2) = 0.113 | w = 1/[σ2(Fo2) + (0.0598P)2 + 1.4577P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
7614 reflections | Δρmax = 0.52 e Å−3 |
668 parameters | Δρmin = −0.50 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 3297 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.504 (19) |
Experimental. IR Spectrum: 2988.30(m), 2901.00(m),1623.78(s), 1590.73(w), 1552.18(s), 1526.48(s), 1495.27(s), 1344.72(m), 1262.11(s), 1221.72(m), 1194.18(m), 1144.61(versus), 1098.71(m),1038.13(m), 948.17(w), 920.63(w), 880.24(m), 810.48(w), 797.63(s), 766.42(w), 742.55(w), 669.11(s), 590.17(s), 529.58(m) cm-1 |
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. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.50431 (3) | 0.12211 (3) | 0.60080 (6) | 0.02431 (17) | |
O11 | 0.41325 (16) | 0.18080 (14) | 0.6266 (3) | 0.0305 (8) | |
C12 | 0.3576 (2) | 0.1883 (2) | 0.5676 (4) | 0.0273 (11) | |
C13 | 0.3426 (2) | 0.1566 (2) | 0.4756 (4) | 0.0284 (11) | |
H13A | 0.2964 | 0.1646 | 0.4422 | 0.034* | |
C14 | 0.3925 (2) | 0.1132 (2) | 0.4294 (4) | 0.0269 (11) | |
O15 | 0.45552 (15) | 0.09575 (14) | 0.4621 (3) | 0.0295 (8) | |
C16 | 0.3021 (2) | 0.2395 (2) | 0.6080 (4) | 0.0341 (12) | |
C17 | 0.3716 (3) | 0.0834 (2) | 0.3248 (4) | 0.0346 (12) | |
F18 | 0.33529 (16) | 0.29315 (14) | 0.6424 (4) | 0.0719 (12) | |
F19 | 0.25345 (16) | 0.25903 (17) | 0.5376 (3) | 0.0657 (10) | |
F20 | 0.26316 (18) | 0.21611 (16) | 0.6872 (3) | 0.0614 (10) | |
F21 | 0.40000 (17) | 0.02305 (14) | 0.3116 (3) | 0.0588 (10) | |
F22 | 0.40034 (17) | 0.11996 (16) | 0.2461 (3) | 0.0538 (8) | |
F23 | 0.29903 (14) | 0.07933 (14) | 0.3083 (2) | 0.0479 (8) | |
O24 | 0.45260 (17) | 0.03735 (15) | 0.6686 (3) | 0.0331 (8) | |
C25 | 0.4193 (3) | 0.0325 (2) | 0.7718 (5) | 0.0481 (15) | |
H25A | 0.4583 | 0.0316 | 0.8262 | 0.058* | |
H25B | 0.3864 | 0.0709 | 0.7850 | 0.058* | |
C26 | 0.3769 (3) | −0.0287 (2) | 0.7729 (5) | 0.0487 (15) | |
H26A | 0.3247 | −0.0204 | 0.7526 | 0.058* | |
H26B | 0.3777 | −0.0490 | 0.8432 | 0.058* | |
C27 | 0.4148 (3) | −0.0731 (2) | 0.6942 (4) | 0.0392 (13) | |
H27A | 0.4528 | −0.1011 | 0.7285 | 0.047* | |
H27B | 0.3783 | −0.1021 | 0.6590 | 0.047* | |
C28 | 0.4502 (3) | −0.0268 (2) | 0.6175 (4) | 0.0327 (12) | |
H28A | 0.5009 | −0.0419 | 0.5997 | 0.039* | |
H28B | 0.4205 | −0.0244 | 0.5526 | 0.039* | |
O31 | 0.55460 (15) | 0.14965 (14) | 0.7372 (3) | 0.0267 (7) | |
C32 | 0.6222 (2) | 0.1421 (2) | 0.7586 (4) | 0.0229 (10) | |
C33 | 0.6746 (2) | 0.1046 (2) | 0.7068 (4) | 0.0246 (10) | |
H33A | 0.7242 | 0.1038 | 0.7321 | 0.029* | |
C34 | 0.6565 (2) | 0.06764 (19) | 0.6180 (4) | 0.0238 (10) | |
O35 | 0.59605 (15) | 0.06578 (13) | 0.5697 (3) | 0.0264 (7) | |
C36 | 0.6457 (2) | 0.1760 (2) | 0.8595 (4) | 0.0343 (12) | |
C37 | 0.7156 (2) | 0.0218 (2) | 0.5720 (4) | 0.0300 (11) | |
F38 | 0.62224 (17) | 0.14097 (18) | 0.9431 (3) | 0.0614 (9) | |
F39 | 0.71871 (14) | 0.18226 (14) | 0.8708 (2) | 0.0476 (8) | |
F40 | 0.61582 (18) | 0.23530 (15) | 0.8680 (3) | 0.0694 (12) | |
F41 | 0.68698 (16) | −0.03577 (17) | 0.5474 (4) | 0.0924 (16) | |
F42 | 0.77043 (16) | 0.00776 (17) | 0.6377 (3) | 0.0603 (10) | |
F43 | 0.7449 (2) | 0.04580 (19) | 0.4887 (3) | 0.0852 (13) | |
O44 | 0.56350 (17) | 0.20304 (14) | 0.5274 (3) | 0.0332 (8) | |
C45 | 0.5827 (3) | 0.2018 (2) | 0.4184 (4) | 0.0369 (12) | |
H45A | 0.5659 | 0.1601 | 0.3853 | 0.044* | |
H45B | 0.6370 | 0.2062 | 0.4087 | 0.044* | |
C46 | 0.5429 (3) | 0.2595 (3) | 0.3740 (5) | 0.0541 (15) | |
H46A | 0.4894 | 0.2503 | 0.3647 | 0.065* | |
H46B | 0.5646 | 0.2734 | 0.3064 | 0.065* | |
C47 | 0.5563 (3) | 0.3104 (3) | 0.4582 (5) | 0.0608 (18) | |
H47A | 0.5163 | 0.3440 | 0.4583 | 0.073* | |
H47B | 0.6045 | 0.3329 | 0.4473 | 0.073* | |
C48 | 0.5567 (3) | 0.2719 (2) | 0.5601 (4) | 0.0403 (13) | |
H48A | 0.5992 | 0.2852 | 0.6044 | 0.048* | |
H48B | 0.5100 | 0.2791 | 0.5993 | 0.048* | |
Fe2 | −0.00018 (3) | 0.12922 (3) | 0.06124 (6) | 0.02449 (18) | |
O51 | −0.06454 (15) | 0.14853 (15) | 0.1902 (3) | 0.0292 (8) | |
C52 | −0.1300 (2) | 0.1304 (2) | 0.2077 (4) | 0.0251 (11) | |
C53 | −0.1744 (2) | 0.0913 (2) | 0.1450 (4) | 0.0271 (11) | |
H53A | −0.2231 | 0.0807 | 0.1680 | 0.033* | |
C54 | −0.1504 (2) | 0.0670 (2) | 0.0497 (4) | 0.0264 (10) | |
O55 | −0.08921 (15) | 0.07758 (14) | 0.0042 (3) | 0.0283 (7) | |
C56 | −0.1604 (2) | 0.1537 (2) | 0.3107 (4) | 0.0320 (11) | |
C57 | −0.2005 (2) | 0.0197 (2) | −0.0117 (4) | 0.0362 (12) | |
F58 | −0.23184 (13) | 0.13876 (13) | 0.3268 (2) | 0.0396 (7) | |
F59 | −0.15387 (15) | 0.21920 (13) | 0.3209 (2) | 0.0427 (7) | |
F60 | −0.12193 (15) | 0.12691 (14) | 0.3912 (2) | 0.0431 (8) | |
F61 | −0.16759 (17) | −0.03818 (14) | −0.0255 (3) | 0.0617 (10) | |
F62 | −0.2150 (2) | 0.04185 (16) | −0.1054 (3) | 0.0700 (11) | |
F63 | −0.26472 (17) | 0.00743 (19) | 0.0338 (3) | 0.0825 (13) | |
O64 | −0.03738 (16) | 0.21850 (14) | −0.0069 (3) | 0.0322 (8) | |
C65 | −0.0692 (2) | 0.2262 (2) | −0.1099 (4) | 0.0308 (11) | |
H65A | −0.0992 | 0.1870 | −0.1290 | 0.037* | |
H65B | −0.0298 | 0.2325 | −0.1629 | 0.037* | |
C66 | −0.1170 (3) | 0.2867 (2) | −0.1017 (4) | 0.0334 (12) | |
H66A | −0.1664 | 0.2759 | −0.0722 | 0.040* | |
H66B | −0.1236 | 0.3082 | −0.1704 | 0.040* | |
C67 | −0.0719 (3) | 0.3303 (2) | −0.0271 (4) | 0.0356 (12) | |
H67A | −0.0316 | 0.3536 | −0.0645 | 0.043* | |
H67B | −0.1040 | 0.3634 | 0.0079 | 0.043* | |
C68 | −0.0411 (2) | 0.2810 (2) | 0.0504 (4) | 0.0311 (11) | |
H68A | 0.0089 | 0.2947 | 0.0745 | 0.037* | |
H68B | −0.0742 | 0.2770 | 0.1118 | 0.037* | |
O71 | 0.08945 (15) | 0.17721 (14) | 0.1240 (3) | 0.0308 (8) | |
C72 | 0.1553 (2) | 0.1752 (2) | 0.0911 (4) | 0.0272 (11) | |
C73 | 0.1818 (2) | 0.1454 (2) | 0.0019 (4) | 0.0276 (11) | |
H73A | 0.2337 | 0.1452 | −0.0106 | 0.033* | |
C74 | 0.1352 (2) | 0.1154 (2) | −0.0706 (4) | 0.0267 (11) | |
O75 | 0.06526 (15) | 0.10835 (14) | −0.0651 (3) | 0.0268 (7) | |
C76 | 0.2094 (2) | 0.2135 (2) | 0.1606 (4) | 0.0362 (13) | |
C77 | 0.1681 (2) | 0.0868 (2) | −0.1696 (4) | 0.0317 (11) | |
F78 | 0.19408 (18) | 0.27723 (14) | 0.1599 (3) | 0.0642 (11) | |
F79 | 0.27984 (14) | 0.20646 (16) | 0.1325 (3) | 0.0588 (9) | |
F80 | 0.20468 (15) | 0.19335 (16) | 0.2596 (3) | 0.0526 (8) | |
F81 | 0.24202 (14) | 0.09253 (15) | −0.1755 (3) | 0.0495 (8) | |
F82 | 0.15289 (18) | 0.02272 (14) | −0.1786 (3) | 0.0624 (10) | |
F83 | 0.14081 (15) | 0.11671 (15) | −0.2544 (2) | 0.0486 (8) | |
O84 | 0.03994 (19) | 0.03920 (15) | 0.1286 (3) | 0.0424 (9) | |
C85 | 0.0417 (3) | −0.0223 (2) | 0.0744 (5) | 0.0465 (15) | |
H85A | 0.0884 | −0.0264 | 0.0343 | 0.056* | |
H85B | −0.0005 | −0.0252 | 0.0251 | 0.056* | |
C86 | 0.0366 (4) | −0.0749 (3) | 0.1525 (7) | 0.076 (2) | |
H86A | −0.0154 | −0.0900 | 0.1605 | 0.091* | |
H86B | 0.0676 | −0.1132 | 0.1320 | 0.091* | |
C87 | 0.0625 (4) | −0.0471 (4) | 0.2450 (7) | 0.091 (3) | |
H87A | 0.1157 | −0.0579 | 0.2549 | 0.109* | |
H87B | 0.0343 | −0.0649 | 0.3051 | 0.109* | |
C88 | 0.0524 (4) | 0.0251 (3) | 0.2380 (5) | 0.068 (2) | |
H88A | 0.0093 | 0.0394 | 0.2803 | 0.082* | |
H88B | 0.0972 | 0.0485 | 0.2634 | 0.082* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0232 (3) | 0.0262 (3) | 0.0236 (4) | 0.0024 (2) | −0.0047 (3) | −0.0024 (3) |
O11 | 0.0320 (16) | 0.0324 (17) | 0.027 (2) | 0.0031 (13) | −0.0047 (15) | −0.0023 (15) |
C12 | 0.025 (2) | 0.030 (2) | 0.028 (3) | 0.0013 (18) | 0.003 (2) | 0.006 (2) |
C13 | 0.023 (2) | 0.033 (2) | 0.030 (3) | 0.0003 (19) | −0.005 (2) | 0.005 (2) |
C14 | 0.030 (2) | 0.024 (2) | 0.026 (3) | −0.0072 (19) | −0.001 (2) | 0.002 (2) |
O15 | 0.0272 (16) | 0.0296 (17) | 0.032 (2) | 0.0050 (13) | −0.0047 (15) | −0.0010 (15) |
C16 | 0.030 (2) | 0.034 (3) | 0.038 (3) | 0.002 (2) | −0.001 (2) | 0.003 (3) |
C17 | 0.039 (3) | 0.034 (3) | 0.030 (3) | −0.005 (2) | −0.004 (2) | −0.002 (2) |
F18 | 0.0454 (17) | 0.0408 (17) | 0.130 (4) | 0.0068 (14) | 0.008 (2) | −0.026 (2) |
F19 | 0.063 (2) | 0.097 (2) | 0.036 (2) | 0.0533 (19) | −0.0120 (17) | −0.0042 (19) |
F20 | 0.060 (2) | 0.074 (2) | 0.050 (2) | 0.0248 (17) | 0.0278 (18) | 0.0167 (19) |
F21 | 0.070 (2) | 0.0456 (18) | 0.061 (3) | 0.0122 (15) | −0.0328 (18) | −0.0261 (17) |
F22 | 0.0621 (19) | 0.078 (2) | 0.0216 (19) | −0.0141 (16) | 0.0032 (16) | 0.0002 (17) |
F23 | 0.0319 (15) | 0.069 (2) | 0.042 (2) | −0.0079 (13) | −0.0154 (14) | −0.0088 (16) |
O24 | 0.0396 (18) | 0.0312 (18) | 0.029 (2) | −0.0047 (14) | 0.0051 (15) | −0.0058 (15) |
C25 | 0.057 (3) | 0.043 (3) | 0.044 (4) | −0.009 (2) | 0.022 (3) | −0.006 (3) |
C26 | 0.071 (4) | 0.034 (3) | 0.041 (4) | −0.010 (3) | 0.013 (3) | −0.004 (3) |
C27 | 0.041 (3) | 0.033 (3) | 0.044 (4) | −0.005 (2) | 0.006 (2) | 0.002 (2) |
C28 | 0.048 (3) | 0.020 (2) | 0.030 (3) | −0.0047 (19) | 0.001 (2) | −0.005 (2) |
O31 | 0.0261 (16) | 0.0252 (16) | 0.029 (2) | −0.0008 (12) | −0.0018 (14) | −0.0010 (15) |
C32 | 0.033 (2) | 0.017 (2) | 0.019 (3) | −0.0046 (17) | −0.004 (2) | 0.0050 (19) |
C33 | 0.021 (2) | 0.030 (2) | 0.023 (3) | −0.0034 (18) | −0.0060 (19) | 0.000 (2) |
C34 | 0.023 (2) | 0.025 (2) | 0.023 (3) | −0.0021 (17) | 0.002 (2) | 0.003 (2) |
O35 | 0.0244 (15) | 0.0282 (16) | 0.027 (2) | 0.0015 (12) | −0.0053 (14) | −0.0047 (14) |
C36 | 0.034 (3) | 0.042 (3) | 0.027 (3) | 0.000 (2) | −0.007 (2) | −0.009 (2) |
C37 | 0.021 (2) | 0.037 (3) | 0.031 (3) | −0.0036 (19) | −0.001 (2) | −0.001 (2) |
F38 | 0.063 (2) | 0.101 (3) | 0.020 (2) | −0.0213 (18) | −0.0027 (16) | −0.0055 (19) |
F39 | 0.0318 (14) | 0.0669 (19) | 0.044 (2) | −0.0089 (13) | −0.0095 (14) | −0.0172 (16) |
F40 | 0.073 (2) | 0.0524 (19) | 0.082 (3) | 0.0181 (17) | −0.038 (2) | −0.0410 (19) |
F41 | 0.0411 (17) | 0.061 (2) | 0.175 (5) | 0.0072 (15) | 0.004 (2) | −0.062 (3) |
F42 | 0.0475 (18) | 0.096 (3) | 0.037 (2) | 0.0377 (17) | −0.0088 (16) | −0.0124 (19) |
F43 | 0.084 (3) | 0.116 (3) | 0.055 (3) | 0.051 (2) | 0.047 (2) | 0.040 (2) |
O44 | 0.0502 (19) | 0.0286 (17) | 0.021 (2) | −0.0010 (14) | −0.0002 (16) | −0.0002 (14) |
C45 | 0.044 (3) | 0.039 (3) | 0.028 (3) | −0.009 (2) | 0.007 (2) | −0.001 (2) |
C46 | 0.049 (3) | 0.068 (4) | 0.046 (4) | −0.003 (3) | −0.002 (3) | 0.020 (3) |
C47 | 0.079 (4) | 0.031 (3) | 0.072 (5) | 0.004 (3) | 0.005 (4) | 0.020 (3) |
C48 | 0.050 (3) | 0.029 (3) | 0.042 (4) | 0.000 (2) | 0.000 (3) | 0.001 (3) |
Fe2 | 0.0225 (3) | 0.0290 (3) | 0.0219 (4) | 0.0002 (3) | 0.0016 (3) | −0.0034 (3) |
O51 | 0.0285 (17) | 0.0321 (17) | 0.027 (2) | −0.0027 (13) | 0.0015 (15) | −0.0025 (15) |
C52 | 0.030 (2) | 0.026 (2) | 0.019 (3) | 0.0024 (19) | 0.0002 (19) | 0.006 (2) |
C53 | 0.026 (2) | 0.031 (2) | 0.025 (3) | −0.0007 (19) | 0.002 (2) | 0.002 (2) |
C54 | 0.027 (2) | 0.026 (2) | 0.026 (3) | 0.0019 (18) | −0.005 (2) | 0.002 (2) |
O55 | 0.0257 (16) | 0.0334 (17) | 0.026 (2) | −0.0033 (13) | 0.0018 (14) | −0.0046 (14) |
C56 | 0.033 (3) | 0.034 (3) | 0.029 (3) | 0.005 (2) | 0.004 (2) | 0.004 (2) |
C57 | 0.023 (2) | 0.048 (3) | 0.038 (4) | −0.006 (2) | −0.001 (2) | −0.005 (3) |
F58 | 0.0312 (15) | 0.0573 (17) | 0.0302 (19) | 0.0014 (12) | 0.0073 (13) | 0.0004 (15) |
F59 | 0.0577 (18) | 0.0354 (16) | 0.0350 (19) | 0.0020 (13) | 0.0154 (14) | −0.0106 (13) |
F60 | 0.0482 (17) | 0.0615 (19) | 0.0197 (18) | 0.0093 (13) | −0.0008 (13) | 0.0056 (14) |
F61 | 0.0579 (19) | 0.0371 (17) | 0.090 (3) | −0.0006 (14) | −0.0237 (19) | −0.0186 (18) |
F62 | 0.085 (2) | 0.073 (2) | 0.052 (3) | −0.0150 (18) | −0.044 (2) | 0.0054 (19) |
F63 | 0.0451 (19) | 0.125 (3) | 0.078 (3) | −0.0392 (19) | 0.0227 (19) | −0.059 (3) |
O64 | 0.0413 (18) | 0.0289 (16) | 0.026 (2) | 0.0058 (14) | −0.0050 (15) | −0.0065 (15) |
C65 | 0.038 (3) | 0.039 (3) | 0.016 (3) | −0.003 (2) | 0.001 (2) | −0.001 (2) |
C66 | 0.041 (3) | 0.032 (3) | 0.027 (3) | 0.003 (2) | −0.003 (2) | 0.006 (2) |
C67 | 0.041 (3) | 0.030 (3) | 0.036 (4) | 0.002 (2) | 0.003 (2) | −0.002 (2) |
C68 | 0.037 (3) | 0.027 (2) | 0.030 (3) | 0.0014 (19) | −0.003 (2) | −0.010 (2) |
O71 | 0.0232 (15) | 0.0384 (18) | 0.031 (2) | 0.0019 (13) | 0.0025 (14) | −0.0085 (16) |
C72 | 0.027 (2) | 0.027 (2) | 0.028 (3) | 0.0025 (18) | −0.003 (2) | 0.001 (2) |
C73 | 0.024 (2) | 0.027 (2) | 0.032 (3) | 0.0022 (18) | 0.002 (2) | 0.001 (2) |
C74 | 0.032 (3) | 0.021 (2) | 0.028 (3) | 0.0040 (18) | 0.007 (2) | 0.009 (2) |
O75 | 0.0251 (16) | 0.0303 (17) | 0.025 (2) | 0.0025 (13) | −0.0022 (14) | −0.0038 (14) |
C76 | 0.028 (3) | 0.042 (3) | 0.039 (4) | 0.005 (2) | −0.008 (2) | −0.008 (3) |
C77 | 0.036 (3) | 0.034 (3) | 0.025 (3) | 0.002 (2) | 0.005 (2) | 0.000 (2) |
F78 | 0.067 (2) | 0.0385 (18) | 0.087 (3) | −0.0074 (15) | −0.031 (2) | −0.0131 (18) |
F79 | 0.0254 (14) | 0.097 (2) | 0.054 (2) | −0.0098 (15) | −0.0008 (14) | −0.022 (2) |
F80 | 0.0468 (17) | 0.083 (2) | 0.029 (2) | −0.0045 (15) | −0.0125 (15) | −0.0010 (17) |
F81 | 0.0331 (15) | 0.081 (2) | 0.0344 (19) | 0.0113 (14) | 0.0100 (13) | −0.0038 (17) |
F82 | 0.085 (2) | 0.0410 (18) | 0.061 (3) | −0.0040 (15) | 0.033 (2) | −0.0206 (17) |
F83 | 0.0457 (17) | 0.077 (2) | 0.0226 (19) | 0.0108 (15) | 0.0036 (14) | 0.0019 (16) |
O84 | 0.068 (2) | 0.0355 (18) | 0.023 (2) | 0.0189 (16) | −0.0079 (18) | −0.0037 (16) |
C85 | 0.061 (3) | 0.021 (3) | 0.057 (5) | 0.005 (2) | −0.017 (3) | −0.002 (2) |
C86 | 0.085 (5) | 0.049 (4) | 0.094 (7) | 0.010 (3) | 0.028 (5) | 0.019 (4) |
C87 | 0.099 (6) | 0.108 (6) | 0.065 (6) | −0.036 (5) | −0.017 (5) | 0.061 (5) |
C88 | 0.084 (5) | 0.092 (5) | 0.029 (4) | 0.054 (4) | −0.015 (3) | −0.010 (3) |
Fe1—O35 | 2.046 (3) | Fe2—O75 | 2.047 (3) |
Fe1—O31 | 2.046 (3) | Fe2—O71 | 2.048 (3) |
Fe1—O11 | 2.051 (3) | Fe2—O55 | 2.048 (3) |
Fe1—O15 | 2.053 (3) | Fe2—O51 | 2.057 (3) |
Fe1—O24 | 2.134 (3) | Fe2—O64 | 2.114 (3) |
Fe1—O44 | 2.167 (3) | Fe2—O84 | 2.139 (3) |
O11—C12 | 1.264 (5) | O51—C52 | 1.255 (5) |
C12—C13 | 1.369 (7) | C52—C53 | 1.382 (6) |
C12—C16 | 1.530 (6) | C52—C56 | 1.504 (7) |
C13—C14 | 1.389 (6) | C53—C54 | 1.385 (7) |
C13—H13A | 0.9500 | C53—H53A | 0.9500 |
C14—O15 | 1.260 (5) | C54—O55 | 1.264 (5) |
C14—C17 | 1.516 (7) | C54—C57 | 1.532 (6) |
C16—F18 | 1.314 (5) | C56—F59 | 1.335 (5) |
C16—F19 | 1.318 (6) | C56—F58 | 1.337 (5) |
C16—F20 | 1.320 (6) | C56—F60 | 1.356 (6) |
C17—F23 | 1.327 (5) | C57—F62 | 1.307 (6) |
C17—F21 | 1.333 (5) | C57—F63 | 1.320 (6) |
C17—F22 | 1.353 (6) | C57—F61 | 1.324 (5) |
O24—C28 | 1.452 (5) | O64—C65 | 1.447 (6) |
O24—C25 | 1.456 (6) | O64—C68 | 1.464 (5) |
C25—C26 | 1.454 (6) | C65—C66 | 1.499 (6) |
C25—H25A | 0.9900 | C65—H65A | 0.9900 |
C25—H25B | 0.9900 | C65—H65B | 0.9900 |
C26—C27 | 1.513 (7) | C66—C67 | 1.533 (6) |
C26—H26A | 0.9900 | C66—H66A | 0.9900 |
C26—H26B | 0.9900 | C66—H66B | 0.9900 |
C27—C28 | 1.499 (7) | C67—C68 | 1.513 (6) |
C27—H27A | 0.9900 | C67—H67A | 0.9900 |
C27—H27B | 0.9900 | C67—H67B | 0.9900 |
C28—H28A | 0.9900 | C68—H68A | 0.9900 |
C28—H28B | 0.9900 | C68—H68B | 0.9900 |
O31—C32 | 1.257 (5) | O71—C72 | 1.260 (5) |
C32—C33 | 1.382 (6) | C72—C73 | 1.378 (7) |
C32—C36 | 1.523 (7) | C72—C76 | 1.530 (6) |
C33—C34 | 1.399 (6) | C73—C74 | 1.390 (7) |
C33—H33A | 0.9500 | C73—H73A | 0.9500 |
C34—O35 | 1.253 (5) | C74—O75 | 1.270 (5) |
C34—C37 | 1.529 (6) | C74—C77 | 1.516 (7) |
C36—F40 | 1.318 (5) | C76—F78 | 1.317 (5) |
C36—F39 | 1.330 (5) | C76—F79 | 1.326 (5) |
C36—F38 | 1.352 (6) | C76—F80 | 1.334 (6) |
C37—F43 | 1.286 (6) | C77—F82 | 1.328 (5) |
C37—F41 | 1.311 (5) | C77—F83 | 1.336 (6) |
C37—F42 | 1.327 (5) | C77—F81 | 1.339 (5) |
O44—C45 | 1.440 (6) | O84—C85 | 1.424 (5) |
O44—C48 | 1.459 (5) | O84—C88 | 1.448 (7) |
C45—C46 | 1.482 (7) | C85—C86 | 1.464 (8) |
C45—H45A | 0.9900 | C85—H85A | 0.9900 |
C45—H45B | 0.9900 | C85—H85B | 0.9900 |
C46—C47 | 1.510 (8) | C86—C87 | 1.392 (10) |
C46—H46A | 0.9900 | C86—H86A | 0.9900 |
C46—H46B | 0.9900 | C86—H86B | 0.9900 |
C47—C48 | 1.519 (8) | C87—C88 | 1.474 (8) |
C47—H47A | 0.9900 | C87—H87A | 0.9900 |
C47—H47B | 0.9900 | C87—H87B | 0.9900 |
C48—H48A | 0.9900 | C88—H88A | 0.9900 |
C48—H48B | 0.9900 | C88—H88B | 0.9900 |
O35—Fe1—O31 | 87.72 (11) | O75—Fe2—O71 | 87.38 (12) |
O35—Fe1—O11 | 177.65 (14) | O75—Fe2—O55 | 93.64 (12) |
O31—Fe1—O11 | 93.39 (12) | O71—Fe2—O55 | 177.08 (14) |
O35—Fe1—O15 | 91.88 (12) | O75—Fe2—O51 | 178.62 (13) |
O31—Fe1—O15 | 178.72 (13) | O71—Fe2—O51 | 92.24 (12) |
O11—Fe1—O15 | 86.97 (12) | O55—Fe2—O51 | 86.68 (12) |
O35—Fe1—O24 | 89.15 (12) | O75—Fe2—O64 | 91.80 (13) |
O31—Fe1—O24 | 93.66 (12) | O71—Fe2—O64 | 90.46 (12) |
O11—Fe1—O24 | 92.84 (12) | O55—Fe2—O64 | 92.24 (12) |
O15—Fe1—O24 | 87.55 (12) | O51—Fe2—O64 | 89.52 (12) |
O35—Fe1—O44 | 86.45 (11) | O75—Fe2—O84 | 87.10 (13) |
O31—Fe1—O44 | 87.00 (12) | O71—Fe2—O84 | 88.74 (13) |
O11—Fe1—O44 | 91.53 (12) | O55—Fe2—O84 | 88.58 (13) |
O15—Fe1—O44 | 91.77 (12) | O51—Fe2—O84 | 91.57 (13) |
O24—Fe1—O44 | 175.53 (12) | O64—Fe2—O84 | 178.67 (14) |
C12—O11—Fe1 | 127.4 (3) | C52—O51—Fe2 | 128.2 (3) |
O11—C12—C13 | 128.0 (4) | O51—C52—C53 | 127.4 (4) |
O11—C12—C16 | 113.4 (4) | O51—C52—C56 | 114.0 (4) |
C13—C12—C16 | 118.6 (4) | C53—C52—C56 | 118.6 (4) |
C12—C13—C14 | 122.4 (4) | C52—C53—C54 | 122.3 (4) |
C12—C13—H13A | 118.8 | C52—C53—H53A | 118.9 |
C14—C13—H13A | 118.8 | C54—C53—H53A | 118.9 |
O15—C14—C13 | 128.1 (5) | O55—C54—C53 | 128.3 (4) |
O15—C14—C17 | 114.0 (4) | O55—C54—C57 | 112.4 (4) |
C13—C14—C17 | 117.9 (4) | C53—C54—C57 | 119.3 (4) |
C14—O15—Fe1 | 127.0 (3) | C54—O55—Fe2 | 127.1 (3) |
F18—C16—F19 | 106.6 (4) | F59—C56—F58 | 107.1 (3) |
F18—C16—F20 | 106.2 (5) | F59—C56—F60 | 106.0 (4) |
F19—C16—F20 | 106.3 (4) | F58—C56—F60 | 106.5 (4) |
F18—C16—C12 | 111.9 (3) | F59—C56—C52 | 111.3 (4) |
F19—C16—C12 | 113.9 (5) | F58—C56—C52 | 114.5 (4) |
F20—C16—C12 | 111.4 (4) | F60—C56—C52 | 110.9 (3) |
F23—C17—F21 | 107.5 (4) | F62—C57—F63 | 107.2 (4) |
F23—C17—F22 | 107.0 (4) | F62—C57—F61 | 105.6 (5) |
F21—C17—F22 | 104.9 (4) | F63—C57—F61 | 106.5 (4) |
F23—C17—C14 | 114.2 (4) | F62—C57—C54 | 112.1 (4) |
F21—C17—C14 | 112.3 (4) | F63—C57—C54 | 114.0 (4) |
F22—C17—C14 | 110.3 (4) | F61—C57—C54 | 110.9 (4) |
C28—O24—C25 | 109.7 (3) | C65—O64—C68 | 110.3 (3) |
C28—O24—Fe1 | 123.1 (3) | C65—O64—Fe2 | 126.5 (3) |
C25—O24—Fe1 | 127.1 (3) | C68—O64—Fe2 | 122.9 (3) |
C26—C25—O24 | 106.4 (4) | O64—C65—C66 | 104.5 (4) |
C26—C25—H25A | 110.5 | O64—C65—H65A | 110.8 |
O24—C25—H25A | 110.5 | C66—C65—H65A | 110.8 |
C26—C25—H25B | 110.5 | O64—C65—H65B | 110.8 |
O24—C25—H25B | 110.5 | C66—C65—H65B | 110.8 |
H25A—C25—H25B | 108.6 | H65A—C65—H65B | 108.9 |
C25—C26—C27 | 105.1 (4) | C65—C66—C67 | 102.0 (4) |
C25—C26—H26A | 110.7 | C65—C66—H66A | 111.4 |
C27—C26—H26A | 110.7 | C67—C66—H66A | 111.4 |
C25—C26—H26B | 110.7 | C65—C66—H66B | 111.4 |
C27—C26—H26B | 110.7 | C67—C66—H66B | 111.4 |
H26A—C26—H26B | 108.8 | H66A—C66—H66B | 109.2 |
C28—C27—C26 | 105.0 (4) | C68—C67—C66 | 103.0 (3) |
C28—C27—H27A | 110.7 | C68—C67—H67A | 111.2 |
C26—C27—H27A | 110.7 | C66—C67—H67A | 111.2 |
C28—C27—H27B | 110.7 | C68—C67—H67B | 111.2 |
C26—C27—H27B | 110.7 | C66—C67—H67B | 111.2 |
H27A—C27—H27B | 108.8 | H67A—C67—H67B | 109.1 |
O24—C28—C27 | 105.9 (4) | O64—C68—C67 | 104.8 (4) |
O24—C28—H28A | 110.6 | O64—C68—H68A | 110.8 |
C27—C28—H28A | 110.6 | C67—C68—H68A | 110.8 |
O24—C28—H28B | 110.6 | O64—C68—H68B | 110.8 |
C27—C28—H28B | 110.6 | C67—C68—H68B | 110.8 |
H28A—C28—H28B | 108.7 | H68A—C68—H68B | 108.9 |
C32—O31—Fe1 | 125.6 (3) | C72—O71—Fe2 | 126.6 (3) |
O31—C32—C33 | 128.6 (4) | O71—C72—C73 | 128.1 (4) |
O31—C32—C36 | 113.5 (4) | O71—C72—C76 | 112.9 (4) |
C33—C32—C36 | 117.7 (4) | C73—C72—C76 | 119.0 (4) |
C32—C33—C34 | 121.6 (4) | C72—C73—C74 | 122.5 (4) |
C32—C33—H33A | 119.2 | C72—C73—H73A | 118.8 |
C34—C33—H33A | 119.2 | C74—C73—H73A | 118.8 |
O35—C34—C33 | 128.3 (4) | O75—C74—C73 | 127.7 (4) |
O35—C34—C37 | 113.4 (4) | O75—C74—C77 | 113.0 (4) |
C33—C34—C37 | 118.3 (4) | C73—C74—C77 | 119.4 (4) |
C34—O35—Fe1 | 126.1 (3) | C74—O75—Fe2 | 126.3 (3) |
F40—C36—F39 | 108.0 (4) | F78—C76—F79 | 107.7 (4) |
F40—C36—F38 | 106.5 (4) | F78—C76—F80 | 107.0 (4) |
F39—C36—F38 | 105.8 (4) | F79—C76—F80 | 106.7 (4) |
F40—C36—C32 | 111.4 (4) | F78—C76—C72 | 110.9 (4) |
F39—C36—C32 | 114.2 (4) | F79—C76—C72 | 113.3 (4) |
F38—C36—C32 | 110.5 (4) | F80—C76—C72 | 111.0 (4) |
F43—C37—F41 | 107.2 (5) | F82—C77—F83 | 107.2 (4) |
F43—C37—F42 | 107.5 (4) | F82—C77—F81 | 106.5 (4) |
F41—C37—F42 | 104.8 (4) | F83—C77—F81 | 106.3 (4) |
F43—C37—C34 | 112.1 (4) | F82—C77—C74 | 111.3 (4) |
F41—C37—C34 | 110.9 (3) | F83—C77—C74 | 111.4 (4) |
F42—C37—C34 | 113.8 (4) | F81—C77—C74 | 113.7 (4) |
C45—O44—C48 | 108.4 (3) | C85—O84—C88 | 107.3 (4) |
C45—O44—Fe1 | 121.7 (3) | C85—O84—Fe2 | 123.6 (3) |
C48—O44—Fe1 | 123.7 (3) | C88—O84—Fe2 | 127.6 (3) |
O44—C45—C46 | 104.0 (4) | O84—C85—C86 | 107.4 (5) |
O44—C45—H45A | 111.0 | O84—C85—H85A | 110.2 |
C46—C45—H45A | 111.0 | C86—C85—H85A | 110.2 |
O44—C45—H45B | 111.0 | O84—C85—H85B | 110.2 |
C46—C45—H45B | 111.0 | C86—C85—H85B | 110.2 |
H45A—C45—H45B | 109.0 | H85A—C85—H85B | 108.5 |
C45—C46—C47 | 100.6 (5) | C87—C86—C85 | 105.6 (6) |
C45—C46—H46A | 111.6 | C87—C86—H86A | 110.6 |
C47—C46—H46A | 111.6 | C85—C86—H86A | 110.6 |
C45—C46—H46B | 111.6 | C87—C86—H86B | 110.6 |
C47—C46—H46B | 111.6 | C85—C86—H86B | 110.6 |
H46A—C46—H46B | 109.4 | H86A—C86—H86B | 108.8 |
C46—C47—C48 | 105.5 (4) | C86—C87—C88 | 107.8 (6) |
C46—C47—H47A | 110.6 | C86—C87—H87A | 110.1 |
C48—C47—H47A | 110.6 | C88—C87—H87A | 110.1 |
C46—C47—H47B | 110.6 | C86—C87—H87B | 110.1 |
C48—C47—H47B | 110.6 | C88—C87—H87B | 110.1 |
H47A—C47—H47B | 108.8 | H87A—C87—H87B | 108.5 |
O44—C48—C47 | 104.0 (4) | O84—C88—C87 | 105.8 (5) |
O44—C48—H48A | 111.0 | O84—C88—H88A | 110.6 |
C47—C48—H48A | 111.0 | C87—C88—H88A | 110.6 |
O44—C48—H48B | 111.0 | O84—C88—H88B | 110.6 |
C47—C48—H48B | 111.0 | C87—C88—H88B | 110.6 |
H48A—C48—H48B | 109.0 | H88A—C88—H88B | 108.7 |
O31—Fe1—O11—C12 | 178.8 (4) | O71—Fe2—O51—C52 | −177.4 (4) |
O15—Fe1—O11—C12 | 0.1 (4) | O55—Fe2—O51—C52 | −0.1 (4) |
O24—Fe1—O11—C12 | −87.3 (4) | O64—Fe2—O51—C52 | 92.1 (4) |
O44—Fe1—O11—C12 | 91.8 (4) | O84—Fe2—O51—C52 | −88.6 (4) |
Fe1—O11—C12—C13 | 3.9 (7) | Fe2—O51—C52—C53 | 1.9 (7) |
Fe1—O11—C12—C16 | −176.2 (3) | Fe2—O51—C52—C56 | −179.9 (3) |
O11—C12—C13—C14 | −5.1 (8) | O51—C52—C53—C54 | −0.9 (7) |
C16—C12—C13—C14 | 175.1 (4) | C56—C52—C53—C54 | −179.0 (4) |
C12—C13—C14—O15 | 0.9 (8) | C52—C53—C54—O55 | −3.0 (7) |
C12—C13—C14—C17 | −177.1 (4) | C52—C53—C54—C57 | 175.5 (4) |
C13—C14—O15—Fe1 | 3.6 (7) | C53—C54—O55—Fe2 | 5.1 (6) |
C17—C14—O15—Fe1 | −178.3 (3) | C57—C54—O55—Fe2 | −173.4 (3) |
O35—Fe1—O15—C14 | 178.5 (4) | O75—Fe2—O55—C54 | 175.5 (3) |
O11—Fe1—O15—C14 | −3.5 (4) | O51—Fe2—O55—C54 | −3.1 (3) |
O24—Fe1—O15—C14 | 89.4 (4) | O64—Fe2—O55—C54 | −92.5 (3) |
O44—Fe1—O15—C14 | −95.0 (4) | O84—Fe2—O55—C54 | 88.5 (3) |
O11—C12—C16—F18 | 44.1 (6) | O51—C52—C56—F59 | 53.8 (5) |
C13—C12—C16—F18 | −136.0 (5) | C53—C52—C56—F59 | −127.8 (4) |
O11—C12—C16—F19 | 165.1 (4) | O51—C52—C56—F58 | 175.4 (4) |
C13—C12—C16—F19 | −15.0 (6) | C53—C52—C56—F58 | −6.1 (6) |
O11—C12—C16—F20 | −74.7 (5) | O51—C52—C56—F60 | −64.0 (5) |
C13—C12—C16—F20 | 105.2 (5) | C53—C52—C56—F60 | 114.4 (4) |
O15—C14—C17—F23 | 155.2 (4) | O55—C54—C57—F62 | −58.2 (5) |
C13—C14—C17—F23 | −26.5 (6) | C53—C54—C57—F62 | 123.1 (5) |
O15—C14—C17—F21 | 32.4 (6) | O55—C54—C57—F63 | 179.7 (4) |
C13—C14—C17—F21 | −149.3 (4) | C53—C54—C57—F63 | 1.1 (7) |
O15—C14—C17—F22 | −84.3 (5) | O55—C54—C57—F61 | 59.5 (6) |
C13—C14—C17—F22 | 94.0 (5) | C53—C54—C57—F61 | −119.1 (5) |
O35—Fe1—O24—C28 | −48.8 (3) | O75—Fe2—O64—C65 | 52.4 (3) |
O31—Fe1—O24—C28 | −136.4 (3) | O71—Fe2—O64—C65 | 139.8 (3) |
O11—Fe1—O24—C28 | 130.0 (3) | O55—Fe2—O64—C65 | −41.3 (3) |
O15—Fe1—O24—C28 | 43.1 (3) | O51—Fe2—O64—C65 | −127.9 (3) |
O35—Fe1—O24—C25 | 127.1 (4) | O75—Fe2—O64—C68 | −134.2 (3) |
O31—Fe1—O24—C25 | 39.5 (4) | O71—Fe2—O64—C68 | −46.8 (3) |
O11—Fe1—O24—C25 | −54.1 (4) | O55—Fe2—O64—C68 | 132.1 (3) |
O15—Fe1—O24—C25 | −140.9 (4) | O51—Fe2—O64—C68 | 45.4 (3) |
C28—O24—C25—C26 | −16.6 (6) | C68—O64—C65—C66 | −20.1 (5) |
Fe1—O24—C25—C26 | 167.1 (3) | Fe2—O64—C65—C66 | 154.0 (3) |
O24—C25—C26—C27 | 26.9 (6) | O64—C65—C66—C67 | 35.7 (5) |
C25—C26—C27—C28 | −27.4 (6) | C65—C66—C67—C68 | −38.2 (5) |
C25—O24—C28—C27 | −0.9 (5) | C65—O64—C68—C67 | −4.5 (5) |
Fe1—O24—C28—C27 | 175.6 (3) | Fe2—O64—C68—C67 | −178.8 (3) |
C26—C27—C28—O24 | 17.3 (5) | C66—C67—C68—O64 | 26.5 (5) |
O35—Fe1—O31—C32 | 15.2 (3) | O75—Fe2—O71—C72 | −11.4 (4) |
O11—Fe1—O31—C32 | −162.7 (3) | O51—Fe2—O71—C72 | 167.3 (4) |
O24—Fe1—O31—C32 | 104.2 (3) | O64—Fe2—O71—C72 | −103.2 (4) |
O44—Fe1—O31—C32 | −71.4 (3) | O84—Fe2—O71—C72 | 75.7 (4) |
Fe1—O31—C32—C33 | −12.5 (6) | Fe2—O71—C72—C73 | 5.8 (7) |
Fe1—O31—C32—C36 | 171.9 (3) | Fe2—O71—C72—C76 | −176.4 (3) |
O31—C32—C33—C34 | −0.4 (7) | O71—C72—C73—C74 | 4.3 (8) |
C36—C32—C33—C34 | 175.1 (4) | C76—C72—C73—C74 | −173.4 (4) |
C32—C33—C34—O35 | 5.0 (7) | C72—C73—C74—O75 | −3.2 (8) |
C32—C33—C34—C37 | −173.6 (4) | C72—C73—C74—C77 | 176.8 (4) |
C33—C34—O35—Fe1 | 4.3 (6) | C73—C74—O75—Fe2 | −7.8 (6) |
C37—C34—O35—Fe1 | −177.0 (3) | C77—C74—O75—Fe2 | 172.2 (3) |
O31—Fe1—O35—C34 | −11.5 (4) | O71—Fe2—O75—C74 | 12.3 (3) |
O15—Fe1—O35—C34 | 167.3 (3) | O55—Fe2—O75—C74 | −164.9 (3) |
O24—Fe1—O35—C34 | −105.2 (4) | O64—Fe2—O75—C74 | 102.7 (3) |
O44—Fe1—O35—C34 | 75.7 (4) | O84—Fe2—O75—C74 | −76.6 (3) |
O31—C32—C36—F40 | −42.1 (6) | O71—C72—C76—F78 | −64.9 (6) |
C33—C32—C36—F40 | 141.8 (4) | C73—C72—C76—F78 | 113.2 (5) |
O31—C32—C36—F39 | −164.7 (4) | O71—C72—C76—F79 | 173.9 (4) |
C33—C32—C36—F39 | 19.1 (6) | C73—C72—C76—F79 | −8.0 (7) |
O31—C32—C36—F38 | 76.1 (5) | O71—C72—C76—F80 | 53.9 (5) |
C33—C32—C36—F38 | −100.0 (5) | C73—C72—C76—F80 | −128.1 (5) |
O35—C34—C37—F43 | 77.0 (5) | O75—C74—C77—F82 | −58.3 (5) |
C33—C34—C37—F43 | −104.2 (5) | C73—C74—C77—F82 | 121.8 (5) |
O35—C34—C37—F41 | −42.8 (6) | O75—C74—C77—F83 | 61.3 (5) |
C33—C34—C37—F41 | 136.0 (5) | C73—C74—C77—F83 | −118.6 (4) |
O35—C34—C37—F42 | −160.7 (4) | O75—C74—C77—F81 | −178.6 (4) |
C33—C34—C37—F42 | 18.1 (6) | C73—C74—C77—F81 | 1.5 (6) |
O35—Fe1—O44—C45 | 64.9 (3) | O75—Fe2—O84—C85 | −48.6 (4) |
O31—Fe1—O44—C45 | 152.8 (3) | O71—Fe2—O84—C85 | −136.0 (4) |
O11—Fe1—O44—C45 | −113.9 (3) | O55—Fe2—O84—C85 | 45.1 (4) |
O15—Fe1—O44—C45 | −26.9 (3) | O51—Fe2—O84—C85 | 131.8 (4) |
O35—Fe1—O44—C48 | −146.1 (3) | O75—Fe2—O84—C88 | 147.5 (5) |
O31—Fe1—O44—C48 | −58.2 (3) | O71—Fe2—O84—C88 | 60.0 (5) |
O11—Fe1—O44—C48 | 35.1 (3) | O55—Fe2—O84—C88 | −118.8 (5) |
O15—Fe1—O44—C48 | 122.2 (3) | O51—Fe2—O84—C88 | −32.2 (5) |
C48—O44—C45—C46 | −34.6 (5) | C88—O84—C85—C86 | 13.9 (6) |
Fe1—O44—C45—C46 | 118.6 (3) | Fe2—O84—C85—C86 | −152.9 (4) |
O44—C45—C46—C47 | 41.7 (5) | O84—C85—C86—C87 | −23.9 (7) |
C45—C46—C47—C48 | −34.2 (5) | C85—C86—C87—C88 | 24.2 (9) |
C45—O44—C48—C47 | 12.1 (5) | C85—O84—C88—C87 | 0.8 (7) |
Fe1—O44—C48—C47 | −140.4 (3) | Fe2—O84—C88—C87 | 166.8 (4) |
C46—C47—C48—O44 | 14.4 (5) | C86—C87—C88—O84 | −15.9 (8) |