Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803003581/cv6170sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803003581/cv6170Isup2.hkl |
CCDC reference: 206739
Key indicators
- Single-crystal X-ray study
- T = 180 K
- Mean (C-C) = 0.012 Å
- R factor = 0.082
- wR factor = 0.234
- Data-to-parameter ratio = 20.4
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare at al., 1994); program(s) used to refine structure: SHELXTL (Bruker, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[RhFe(C8H12)(C17H14P)2]CF3SO3·2CH2Cl2 | F(000) = 2200 |
Mr = 1084.36 | Dx = 1.627 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 15.1298 (2) Å | Cell parameters from 51598 reflections |
b = 16.5875 (3) Å | θ = 1.0–27.5° |
c = 19.1186 (4) Å | µ = 1.12 mm−1 |
β = 112.723 (1)° | T = 180 K |
V = 4425.69 (14) Å3 | Block, yellow |
Z = 4 | 0.16 × 0.07 × 0.05 mm |
Nonius KappaCCD diffractometer | 8021 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.048 |
Thin–slice ω and φ scans | θmax = 27.5°, θmin = 3.7° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = −19→19 |
Tmin = 0.896, Tmax = 0.958 | k = −21→21 |
32010 measured reflections | l = −24→24 |
10110 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.082 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.234 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.1147P)2 + 36.1684P] where P = (Fo2 + 2Fc2)/3 |
10110 reflections | (Δ/σ)max = 0.003 |
496 parameters | Δρmax = 2.99 e Å−3 |
12 restraints | Δρmin = −2.23 e Å−3 |
Experimental. Trifluoromethanesulfonate very poorly resolved: bond length constraints and a single common isotropic temperature factor used for this moiety. |
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 | ||
Rh1 | 0.07265 (3) | 0.21048 (3) | −0.22503 (3) | 0.02123 (15) | |
Fe1 | −0.05156 (7) | −0.02382 (5) | −0.32904 (5) | 0.0271 (2) | |
P1 | 0.07475 (11) | 0.08283 (9) | −0.17123 (9) | 0.0223 (3) | |
P2 | −0.04020 (11) | 0.17825 (9) | −0.34454 (9) | 0.0218 (3) | |
C1 | 0.1301 (6) | 0.3143 (5) | −0.2677 (4) | 0.0412 (18) | |
H1 | 0.1250 | 0.2795 | −0.3086 | 0.049* | |
C2 | 0.0477 (6) | 0.3395 (4) | −0.2609 (4) | 0.0403 (17) | |
H2 | −0.0105 | 0.3236 | −0.3005 | 0.048* | |
C3 | 0.0374 (7) | 0.3893 (5) | −0.1984 (5) | 0.052 (2) | |
H3A | 0.0502 | 0.4465 | −0.2060 | 0.062* | |
H3B | −0.0297 | 0.3855 | −0.2022 | 0.062* | |
C4 | 0.1025 (7) | 0.3643 (5) | −0.1209 (5) | 0.049 (2) | |
H4A | 0.0732 | 0.3798 | −0.0846 | 0.058* | |
H4B | 0.1636 | 0.3943 | −0.1068 | 0.058* | |
C5 | 0.1244 (5) | 0.2744 (4) | −0.1126 (4) | 0.0335 (15) | |
H5 | 0.0816 | 0.2401 | −0.1011 | 0.040* | |
C6 | 0.2017 (5) | 0.2402 (4) | −0.1209 (4) | 0.0326 (14) | |
H6 | 0.2121 | 0.1844 | −0.1096 | 0.039* | |
C7 | 0.2731 (6) | 0.2827 (5) | −0.1466 (5) | 0.051 (2) | |
H7A | 0.3183 | 0.3137 | −0.1032 | 0.061* | |
H7B | 0.3107 | 0.2413 | −0.1604 | 0.061* | |
C8 | 0.2293 (6) | 0.3394 (6) | −0.2130 (5) | 0.054 (2) | |
H8A | 0.2722 | 0.3426 | −0.2410 | 0.065* | |
H8B | 0.2253 | 0.3939 | −0.1934 | 0.065* | |
C9 | −0.1598 (4) | 0.1970 (4) | −0.3450 (4) | 0.0242 (12) | |
C10 | −0.1665 (5) | 0.2179 (4) | −0.2769 (4) | 0.0307 (14) | |
H10 | −0.1098 | 0.2243 | −0.2326 | 0.037* | |
C11 | −0.2560 (6) | 0.2296 (5) | −0.2731 (5) | 0.0398 (17) | |
H11 | −0.2600 | 0.2450 | −0.2266 | 0.048* | |
C12 | −0.3385 (5) | 0.2188 (5) | −0.3369 (5) | 0.0408 (17) | |
H12 | −0.3994 | 0.2244 | −0.3339 | 0.049* | |
C13 | −0.3320 (5) | 0.1997 (4) | −0.4051 (5) | 0.0370 (16) | |
H13 | −0.3890 | 0.1935 | −0.4492 | 0.044* | |
C14 | −0.2432 (5) | 0.1896 (4) | −0.4103 (4) | 0.0304 (14) | |
H14 | −0.2394 | 0.1777 | −0.4577 | 0.037* | |
C15 | −0.0371 (4) | 0.2392 (4) | −0.4241 (3) | 0.0225 (11) | |
C16 | −0.0935 (5) | 0.3082 (4) | −0.4494 (4) | 0.0272 (13) | |
H16 | −0.1371 | 0.3236 | −0.4271 | 0.033* | |
C17 | −0.0853 (5) | 0.3543 (4) | −0.5077 (4) | 0.0307 (14) | |
H17 | −0.1221 | 0.4022 | −0.5240 | 0.037* | |
C18 | −0.0237 (5) | 0.3305 (5) | −0.5417 (4) | 0.0345 (15) | |
H18 | −0.0196 | 0.3614 | −0.5821 | 0.041* | |
C19 | 0.0318 (5) | 0.2620 (5) | −0.5170 (4) | 0.0337 (14) | |
H19 | 0.0742 | 0.2459 | −0.5404 | 0.040* | |
C20 | 0.0255 (5) | 0.2167 (4) | −0.4580 (4) | 0.0286 (13) | |
H20 | 0.0642 | 0.1701 | −0.4407 | 0.034* | |
C21 | 0.1909 (4) | 0.0341 (4) | −0.1483 (4) | 0.0280 (13) | |
C22 | 0.2490 (5) | 0.0576 (4) | −0.1853 (4) | 0.0281 (13) | |
H22 | 0.2288 | 0.0998 | −0.2216 | 0.034* | |
C23 | 0.3364 (5) | 0.0201 (5) | −0.1700 (4) | 0.0373 (16) | |
H23 | 0.3755 | 0.0357 | −0.1964 | 0.045* | |
C24 | 0.3665 (5) | −0.0409 (5) | −0.1154 (4) | 0.0415 (18) | |
H24 | 0.4271 | −0.0658 | −0.1039 | 0.050* | |
C25 | 0.3088 (6) | −0.0654 (4) | −0.0781 (4) | 0.0401 (17) | |
H25 | 0.3298 | −0.1066 | −0.0408 | 0.048* | |
C26 | 0.2206 (5) | −0.0293 (4) | −0.0956 (4) | 0.0312 (14) | |
H26 | 0.1796 | −0.0474 | −0.0717 | 0.037* | |
C27 | 0.0614 (5) | 0.0908 (4) | −0.0803 (4) | 0.0269 (13) | |
C28 | −0.0304 (6) | 0.1022 (4) | −0.0813 (5) | 0.0377 (16) | |
H28 | −0.0839 | 0.1023 | −0.1284 | 0.045* | |
C29 | −0.0449 (7) | 0.1133 (5) | −0.0142 (5) | 0.047 (2) | |
H29 | −0.1079 | 0.1211 | −0.0158 | 0.057* | |
C30 | 0.0324 (7) | 0.1131 (5) | 0.0546 (5) | 0.048 (2) | |
H30 | 0.0229 | 0.1201 | 0.1005 | 0.058* | |
C31 | 0.1229 (7) | 0.1026 (5) | 0.0558 (4) | 0.0454 (19) | |
H31 | 0.1761 | 0.1027 | 0.1031 | 0.054* | |
C32 | 0.1383 (6) | 0.0918 (4) | −0.0103 (4) | 0.0359 (15) | |
H32 | 0.2017 | 0.0851 | −0.0080 | 0.043* | |
C33 | −0.0445 (4) | 0.0782 (4) | −0.3833 (3) | 0.0243 (12) | |
C34 | −0.1256 (5) | 0.0317 (4) | −0.4302 (4) | 0.0302 (14) | |
H34 | −0.1906 | 0.0486 | −0.4486 | 0.036* | |
C35 | −0.0918 (5) | −0.0436 (4) | −0.4444 (4) | 0.0346 (15) | |
H35 | −0.1305 | −0.0862 | −0.4737 | 0.041* | |
C36 | 0.0095 (5) | −0.0449 (4) | −0.4075 (4) | 0.0352 (15) | |
H36 | 0.0502 | −0.0884 | −0.4078 | 0.042* | |
C37 | 0.0398 (5) | 0.0303 (4) | −0.3699 (4) | 0.0284 (13) | |
H37 | 0.1041 | 0.0461 | −0.3413 | 0.034* | |
C38 | −0.0062 (5) | 0.0004 (4) | −0.2175 (4) | 0.0268 (13) | |
C39 | 0.0229 (6) | −0.0802 (4) | −0.2287 (4) | 0.0339 (15) | |
H39 | 0.0870 | −0.0994 | −0.2119 | 0.041* | |
C40 | −0.0610 (6) | −0.1253 (5) | −0.2690 (4) | 0.0420 (18) | |
H40 | −0.0627 | −0.1800 | −0.2842 | 0.050* | |
C41 | −0.1411 (6) | −0.0755 (5) | −0.2827 (4) | 0.0398 (17) | |
H41 | −0.2061 | −0.0910 | −0.3085 | 0.048* | |
C42 | −0.1086 (5) | 0.0026 (4) | −0.2514 (4) | 0.0316 (14) | |
H42 | −0.1479 | 0.0477 | −0.2528 | 0.038* | |
C44 | −0.3714 (10) | 0.0837 (8) | −0.1801 (7) | 0.081 (3) | |
H44A | −0.3318 | 0.0702 | −0.2094 | 0.098* | |
H44B | −0.4350 | 0.1017 | −0.2163 | 0.098* | |
Cl1 | −0.3849 (3) | −0.0017 (2) | −0.1322 (2) | 0.0968 (11) | |
Cl2 | −0.3169 (3) | 0.16150 (18) | −0.11693 (18) | 0.0790 (8) | |
C45 | 0.1260 (10) | −0.4169 (7) | 0.0438 (7) | 0.074 (3) | |
H45A | 0.0814 | −0.4229 | −0.0098 | 0.088* | |
H45B | 0.1921 | −0.4206 | 0.0456 | 0.088* | |
Cl3 | 0.1092 (2) | −0.32091 (17) | 0.07668 (19) | 0.0755 (8) | |
Cl4 | 0.1069 (3) | −0.49435 (18) | 0.0964 (2) | 0.0862 (9) | |
S1 | 0.1460 (4) | −0.3696 (3) | −0.1587 (3) | 0.1197 (10)* | |
O1 | 0.0744 (8) | −0.4042 (7) | −0.1338 (7) | 0.1197 (10)* | |
O2 | 0.2382 (8) | −0.3969 (7) | −0.1487 (7) | 0.1197 (10)* | |
O3 | 0.0872 (8) | −0.3373 (7) | −0.2397 (6) | 0.1197 (10)* | |
C43 | 0.1746 (11) | −0.2809 (10) | −0.1104 (9) | 0.1197 (10)* | |
F1 | 0.2227 (7) | −0.2302 (6) | −0.1385 (5) | 0.1197 (10)* | |
F2 | 0.1039 (7) | −0.2338 (6) | −0.1107 (5) | 0.1197 (10)* | |
F3 | 0.2312 (7) | −0.2924 (6) | −0.0357 (6) | 0.1197 (10)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rh1 | 0.0226 (2) | 0.0163 (2) | 0.0207 (2) | −0.00051 (16) | 0.00382 (18) | 0.00148 (17) |
Fe1 | 0.0308 (5) | 0.0190 (4) | 0.0271 (5) | −0.0033 (3) | 0.0064 (4) | −0.0009 (3) |
P1 | 0.0238 (7) | 0.0179 (7) | 0.0225 (7) | 0.0007 (6) | 0.0059 (6) | 0.0021 (6) |
P2 | 0.0222 (7) | 0.0187 (7) | 0.0215 (7) | −0.0001 (5) | 0.0051 (6) | 0.0011 (6) |
C1 | 0.048 (4) | 0.037 (4) | 0.030 (4) | −0.023 (3) | 0.005 (3) | 0.006 (3) |
C2 | 0.059 (5) | 0.019 (3) | 0.030 (4) | −0.003 (3) | 0.003 (3) | 0.005 (3) |
C3 | 0.071 (6) | 0.030 (4) | 0.042 (4) | 0.009 (4) | 0.007 (4) | 0.002 (3) |
C4 | 0.074 (6) | 0.028 (4) | 0.039 (4) | 0.008 (4) | 0.017 (4) | 0.001 (3) |
C5 | 0.048 (4) | 0.025 (3) | 0.022 (3) | −0.001 (3) | 0.006 (3) | 0.000 (2) |
C6 | 0.030 (3) | 0.026 (3) | 0.031 (3) | −0.005 (3) | −0.001 (3) | 0.006 (3) |
C7 | 0.029 (4) | 0.053 (5) | 0.056 (5) | −0.007 (3) | 0.000 (3) | 0.021 (4) |
C8 | 0.043 (4) | 0.067 (6) | 0.045 (5) | −0.025 (4) | 0.009 (4) | 0.003 (4) |
C9 | 0.025 (3) | 0.018 (3) | 0.028 (3) | 0.001 (2) | 0.009 (2) | 0.003 (2) |
C10 | 0.032 (3) | 0.029 (3) | 0.029 (3) | 0.004 (3) | 0.009 (3) | 0.002 (3) |
C11 | 0.044 (4) | 0.042 (4) | 0.044 (4) | 0.004 (3) | 0.028 (4) | 0.005 (3) |
C12 | 0.035 (4) | 0.042 (4) | 0.051 (5) | 0.008 (3) | 0.022 (3) | 0.011 (3) |
C13 | 0.025 (3) | 0.032 (4) | 0.048 (4) | 0.002 (3) | 0.007 (3) | 0.004 (3) |
C14 | 0.029 (3) | 0.025 (3) | 0.033 (3) | 0.002 (2) | 0.008 (3) | −0.001 (3) |
C15 | 0.023 (3) | 0.021 (3) | 0.018 (3) | −0.003 (2) | 0.002 (2) | 0.000 (2) |
C16 | 0.028 (3) | 0.024 (3) | 0.026 (3) | −0.002 (2) | 0.007 (3) | 0.002 (2) |
C17 | 0.027 (3) | 0.026 (3) | 0.030 (3) | −0.001 (2) | 0.001 (3) | 0.006 (3) |
C18 | 0.032 (3) | 0.041 (4) | 0.024 (3) | −0.010 (3) | 0.004 (3) | 0.007 (3) |
C19 | 0.031 (3) | 0.038 (4) | 0.033 (4) | −0.001 (3) | 0.013 (3) | 0.003 (3) |
C20 | 0.032 (3) | 0.022 (3) | 0.031 (3) | 0.000 (2) | 0.012 (3) | 0.001 (2) |
C21 | 0.025 (3) | 0.024 (3) | 0.030 (3) | 0.006 (2) | 0.006 (3) | −0.002 (3) |
C22 | 0.030 (3) | 0.026 (3) | 0.024 (3) | 0.001 (2) | 0.006 (3) | −0.005 (2) |
C23 | 0.033 (3) | 0.042 (4) | 0.034 (4) | 0.001 (3) | 0.010 (3) | −0.017 (3) |
C24 | 0.032 (4) | 0.038 (4) | 0.044 (4) | 0.016 (3) | 0.002 (3) | −0.015 (3) |
C25 | 0.047 (4) | 0.027 (4) | 0.037 (4) | 0.013 (3) | 0.005 (3) | 0.002 (3) |
C26 | 0.037 (3) | 0.021 (3) | 0.031 (3) | 0.004 (3) | 0.007 (3) | 0.006 (3) |
C27 | 0.037 (3) | 0.019 (3) | 0.026 (3) | −0.001 (2) | 0.013 (3) | 0.005 (2) |
C28 | 0.045 (4) | 0.030 (4) | 0.043 (4) | −0.001 (3) | 0.022 (3) | −0.001 (3) |
C29 | 0.063 (5) | 0.039 (4) | 0.058 (5) | −0.005 (4) | 0.043 (5) | −0.004 (4) |
C30 | 0.084 (6) | 0.036 (4) | 0.038 (4) | −0.010 (4) | 0.038 (4) | −0.002 (3) |
C31 | 0.071 (6) | 0.036 (4) | 0.029 (4) | 0.001 (4) | 0.019 (4) | 0.002 (3) |
C32 | 0.046 (4) | 0.028 (3) | 0.032 (4) | −0.006 (3) | 0.012 (3) | 0.000 (3) |
C33 | 0.028 (3) | 0.021 (3) | 0.021 (3) | −0.003 (2) | 0.006 (2) | 0.001 (2) |
C34 | 0.034 (3) | 0.027 (3) | 0.025 (3) | −0.002 (3) | 0.007 (3) | 0.002 (3) |
C35 | 0.044 (4) | 0.023 (3) | 0.031 (3) | −0.001 (3) | 0.009 (3) | −0.004 (3) |
C36 | 0.046 (4) | 0.025 (3) | 0.037 (4) | 0.000 (3) | 0.018 (3) | −0.005 (3) |
C37 | 0.033 (3) | 0.023 (3) | 0.030 (3) | −0.002 (2) | 0.013 (3) | 0.000 (3) |
C38 | 0.032 (3) | 0.019 (3) | 0.027 (3) | −0.004 (2) | 0.009 (3) | 0.003 (2) |
C39 | 0.045 (4) | 0.022 (3) | 0.030 (3) | −0.003 (3) | 0.009 (3) | 0.001 (3) |
C40 | 0.061 (5) | 0.024 (3) | 0.037 (4) | −0.016 (3) | 0.015 (4) | 0.000 (3) |
C41 | 0.041 (4) | 0.036 (4) | 0.039 (4) | −0.020 (3) | 0.012 (3) | 0.001 (3) |
C42 | 0.030 (3) | 0.034 (4) | 0.029 (3) | −0.006 (3) | 0.009 (3) | 0.002 (3) |
C44 | 0.086 (8) | 0.081 (8) | 0.076 (8) | −0.009 (6) | 0.029 (7) | 0.019 (6) |
Cl1 | 0.099 (2) | 0.0676 (19) | 0.087 (2) | −0.0211 (17) | −0.0044 (18) | 0.0099 (16) |
Cl2 | 0.107 (2) | 0.0656 (17) | 0.086 (2) | −0.0159 (16) | 0.0611 (18) | −0.0058 (14) |
C45 | 0.090 (8) | 0.058 (6) | 0.073 (7) | 0.000 (6) | 0.033 (6) | −0.006 (5) |
Cl3 | 0.0822 (18) | 0.0568 (15) | 0.094 (2) | −0.0039 (13) | 0.0415 (17) | −0.0038 (14) |
Cl4 | 0.093 (2) | 0.0545 (16) | 0.106 (2) | −0.0006 (14) | 0.0327 (19) | 0.0120 (16) |
Rh1—C1 | 2.221 (7) | C38—C39 | 1.449 (9) |
Rh1—C2 | 2.234 (7) | C39—C40 | 1.417 (10) |
Rh1—C6 | 2.240 (6) | C40—C41 | 1.406 (12) |
Rh1—C5 | 2.248 (7) | C41—C42 | 1.431 (10) |
Rh1—P2 | 2.3255 (16) | C44—Cl2 | 1.742 (14) |
Rh1—P1 | 2.3488 (16) | C44—Cl1 | 1.742 (12) |
Fe1—C33 | 2.009 (6) | C45—Cl4 | 1.724 (12) |
Fe1—C38 | 2.012 (6) | C45—Cl3 | 1.765 (11) |
Fe1—C42 | 2.032 (7) | S1—O2 | 1.407 (11) |
Fe1—C39 | 2.039 (7) | S1—O1 | 1.459 (11) |
Fe1—C37 | 2.041 (6) | S1—O3 | 1.553 (11) |
Fe1—C34 | 2.043 (7) | S1—C43 | 1.702 (17) |
Fe1—C41 | 2.069 (7) | C43—F2 | 1.322 (15) |
Fe1—C40 | 2.073 (7) | C43—F1 | 1.351 (15) |
Fe1—C36 | 2.074 (7) | C43—F3 | 1.366 (15) |
Fe1—C35 | 2.075 (7) | C1—H1 | 0.9500 |
P1—C38 | 1.821 (6) | C2—H2 | 0.9500 |
P1—C21 | 1.828 (6) | C3—H3A | 0.9900 |
P1—C27 | 1.832 (6) | C3—H3B | 0.9900 |
P2—C33 | 1.808 (6) | C4—H4A | 0.9900 |
P2—C9 | 1.833 (6) | C4—H4B | 0.9900 |
P2—C15 | 1.841 (6) | C5—H5 | 0.9500 |
C1—C2 | 1.369 (12) | C6—H6 | 0.9500 |
C1—C8 | 1.520 (10) | C7—H7A | 0.9900 |
C2—C3 | 1.510 (11) | C7—H7B | 0.9900 |
C3—C4 | 1.487 (12) | C8—H8A | 0.9900 |
C4—C5 | 1.523 (10) | C8—H8B | 0.9900 |
C5—C6 | 1.363 (10) | C10—H10 | 0.9500 |
C6—C7 | 1.520 (10) | C11—H11 | 0.9500 |
C7—C8 | 1.511 (12) | C12—H12 | 0.9500 |
C9—C10 | 1.388 (9) | C13—H13 | 0.9500 |
C9—C14 | 1.395 (9) | C14—H14 | 0.9500 |
C10—C11 | 1.397 (10) | C16—H16 | 0.9500 |
C11—C12 | 1.379 (12) | C17—H17 | 0.9500 |
C12—C13 | 1.382 (11) | C18—H18 | 0.9500 |
C13—C14 | 1.396 (10) | C19—H19 | 0.9500 |
C15—C20 | 1.389 (9) | C20—H20 | 0.9500 |
C15—C16 | 1.398 (9) | C22—H22 | 0.9500 |
C16—C17 | 1.396 (9) | C23—H23 | 0.9500 |
C17—C18 | 1.384 (10) | C24—H24 | 0.9500 |
C18—C19 | 1.384 (10) | C25—H25 | 0.9500 |
C19—C20 | 1.390 (9) | C26—H26 | 0.9500 |
C21—C22 | 1.381 (9) | C28—H28 | 0.9500 |
C21—C26 | 1.404 (9) | C29—H29 | 0.9500 |
C22—C23 | 1.387 (9) | C30—H30 | 0.9500 |
C23—C24 | 1.398 (12) | C31—H31 | 0.9500 |
C24—C25 | 1.385 (12) | C32—H32 | 0.9500 |
C25—C26 | 1.382 (10) | C34—H34 | 0.9500 |
C27—C32 | 1.393 (10) | C35—H35 | 0.9500 |
C27—C28 | 1.395 (10) | C36—H36 | 0.9500 |
C28—C29 | 1.395 (11) | C37—H37 | 0.9500 |
C29—C30 | 1.381 (13) | C39—H39 | 0.9500 |
C30—C31 | 1.372 (13) | C40—H40 | 0.9500 |
C31—C32 | 1.382 (10) | C41—H41 | 0.9500 |
C33—C34 | 1.433 (9) | C42—H42 | 0.9500 |
C33—C37 | 1.440 (9) | C44—H44A | 0.9900 |
C34—C35 | 1.416 (9) | C44—H44B | 0.9900 |
C35—C36 | 1.419 (10) | C45—H45A | 0.9900 |
C36—C37 | 1.424 (9) | C45—H45B | 0.9900 |
C38—C42 | 1.430 (9) | ||
C1—Rh1—C2 | 35.8 (3) | C42—C38—C39 | 107.1 (6) |
C1—Rh1—C6 | 79.9 (3) | C42—C38—P1 | 127.5 (5) |
C2—Rh1—C6 | 92.7 (3) | C39—C38—P1 | 125.4 (5) |
C1—Rh1—C5 | 86.8 (3) | C42—C38—Fe1 | 70.0 (4) |
C2—Rh1—C5 | 78.3 (3) | C39—C38—Fe1 | 70.0 (4) |
C6—Rh1—C5 | 35.4 (3) | P1—C38—Fe1 | 123.7 (3) |
C1—Rh1—P2 | 93.44 (19) | C40—C39—C38 | 107.9 (7) |
C2—Rh1—P2 | 86.89 (19) | C40—C39—Fe1 | 71.1 (4) |
C6—Rh1—P2 | 168.8 (2) | C38—C39—Fe1 | 68.1 (4) |
C5—Rh1—P2 | 154.2 (2) | C41—C40—C39 | 108.5 (7) |
C1—Rh1—P1 | 156.7 (2) | C41—C40—Fe1 | 70.0 (4) |
C2—Rh1—P1 | 165.9 (2) | C39—C40—Fe1 | 68.6 (4) |
C6—Rh1—P1 | 87.11 (18) | C40—C41—C42 | 108.8 (6) |
C5—Rh1—P1 | 93.76 (18) | C40—C41—Fe1 | 70.3 (4) |
P2—Rh1—P1 | 95.95 (6) | C42—C41—Fe1 | 68.2 (4) |
C33—Fe1—C38 | 108.3 (2) | C41—C42—C38 | 107.7 (6) |
C33—Fe1—C42 | 108.5 (3) | C41—C42—Fe1 | 70.9 (4) |
C38—Fe1—C42 | 41.4 (3) | C38—C42—Fe1 | 68.5 (4) |
C33—Fe1—C39 | 138.8 (3) | Cl2—C44—Cl1 | 111.0 (7) |
C38—Fe1—C39 | 41.9 (3) | Cl4—C45—Cl3 | 112.6 (7) |
C42—Fe1—C39 | 69.4 (3) | O2—S1—O1 | 130.6 (7) |
C33—Fe1—C37 | 41.7 (3) | O2—S1—O3 | 113.8 (7) |
C38—Fe1—C37 | 108.3 (3) | O1—S1—O3 | 104.4 (6) |
C42—Fe1—C37 | 136.6 (3) | O2—S1—C43 | 100.0 (8) |
C39—Fe1—C37 | 110.6 (3) | O1—S1—C43 | 103.2 (8) |
C33—Fe1—C34 | 41.4 (2) | O3—S1—C43 | 99.8 (7) |
C38—Fe1—C34 | 138.7 (3) | F2—C43—F1 | 101.0 (12) |
C42—Fe1—C34 | 111.3 (3) | F2—C43—F3 | 105.4 (12) |
C39—Fe1—C34 | 179.3 (3) | F1—C43—F3 | 106.6 (12) |
C37—Fe1—C34 | 69.1 (3) | F2—C43—S1 | 118.2 (12) |
C33—Fe1—C41 | 138.1 (3) | F1—C43—S1 | 112.7 (11) |
C38—Fe1—C41 | 68.9 (3) | F3—C43—S1 | 111.9 (11) |
C42—Fe1—C41 | 40.8 (3) | C2—C1—H1 | 118.5 |
C39—Fe1—C41 | 67.8 (3) | C8—C1—H1 | 118.5 |
C37—Fe1—C41 | 177.2 (3) | Rh1—C1—H1 | 85.0 |
C34—Fe1—C41 | 112.5 (3) | C1—C2—H2 | 115.9 |
C33—Fe1—C40 | 176.8 (3) | C3—C2—H2 | 115.9 |
C38—Fe1—C40 | 69.1 (3) | Rh1—C2—H2 | 88.5 |
C42—Fe1—C40 | 68.3 (3) | C4—C3—H3A | 108.8 |
C39—Fe1—C40 | 40.3 (3) | C2—C3—H3A | 108.8 |
C37—Fe1—C40 | 140.4 (3) | C4—C3—H3B | 108.8 |
C34—Fe1—C40 | 139.6 (3) | C2—C3—H3B | 108.8 |
C41—Fe1—C40 | 39.7 (3) | H3A—C3—H3B | 107.7 |
C33—Fe1—C36 | 69.0 (3) | C3—C4—H4A | 108.7 |
C38—Fe1—C36 | 137.4 (3) | C5—C4—H4A | 108.7 |
C42—Fe1—C36 | 177.1 (3) | C3—C4—H4B | 108.7 |
C39—Fe1—C36 | 111.4 (3) | C5—C4—H4B | 108.7 |
C37—Fe1—C36 | 40.5 (3) | H4A—C4—H4B | 107.6 |
C34—Fe1—C36 | 68.0 (3) | C6—C5—H5 | 118.1 |
C41—Fe1—C36 | 142.0 (3) | C4—C5—H5 | 118.0 |
C40—Fe1—C36 | 114.1 (3) | Rh1—C5—H5 | 85.6 |
C33—Fe1—C35 | 68.7 (3) | C5—C6—H6 | 116.8 |
C38—Fe1—C35 | 176.3 (3) | C7—C6—H6 | 116.8 |
C42—Fe1—C35 | 141.0 (3) | Rh1—C6—H6 | 89.9 |
C39—Fe1—C35 | 139.1 (3) | C8—C7—H7A | 108.5 |
C37—Fe1—C35 | 68.1 (3) | C6—C7—H7A | 108.5 |
C34—Fe1—C35 | 40.2 (3) | C8—C7—H7B | 108.5 |
C41—Fe1—C35 | 114.7 (3) | C6—C7—H7B | 108.5 |
C40—Fe1—C35 | 113.9 (3) | H7A—C7—H7B | 107.5 |
C36—Fe1—C35 | 40.0 (3) | C7—C8—H8A | 108.8 |
C38—P1—C21 | 100.8 (3) | C1—C8—H8A | 108.8 |
C38—P1—C27 | 102.4 (3) | C7—C8—H8B | 108.8 |
C21—P1—C27 | 104.6 (3) | C1—C8—H8B | 108.8 |
C38—P1—Rh1 | 124.9 (2) | H8A—C8—H8B | 107.7 |
C21—P1—Rh1 | 110.7 (2) | C9—C10—H10 | 119.8 |
C27—P1—Rh1 | 111.3 (2) | C11—C10—H10 | 119.8 |
C33—P2—C9 | 105.9 (3) | C12—C11—H11 | 120.0 |
C33—P2—C15 | 100.0 (3) | C10—C11—H11 | 120.0 |
C9—P2—C15 | 104.1 (3) | C11—C12—H12 | 120.2 |
C33—P2—Rh1 | 120.7 (2) | C13—C12—H12 | 120.2 |
C9—P2—Rh1 | 108.3 (2) | C12—C13—H13 | 119.5 |
C15—P2—Rh1 | 116.22 (19) | C14—C13—H13 | 119.5 |
C2—C1—C8 | 123.0 (8) | C13—C14—H14 | 120.4 |
C2—C1—Rh1 | 72.6 (4) | C9—C14—H14 | 120.4 |
C8—C1—Rh1 | 112.4 (5) | C17—C16—H16 | 120.2 |
C1—C2—C3 | 128.3 (7) | C15—C16—H16 | 120.2 |
C1—C2—Rh1 | 71.6 (4) | C18—C17—H17 | 119.9 |
C3—C2—Rh1 | 109.8 (5) | C16—C17—H17 | 119.9 |
C4—C3—C2 | 113.9 (7) | C17—C18—H18 | 119.8 |
C3—C4—C5 | 114.2 (7) | C19—C18—H18 | 119.8 |
C6—C5—C4 | 123.9 (7) | C18—C19—H19 | 120.1 |
C6—C5—Rh1 | 72.0 (4) | C20—C19—H19 | 120.1 |
C4—C5—Rh1 | 112.4 (5) | C15—C20—H20 | 119.7 |
C5—C6—C7 | 126.4 (7) | C19—C20—H20 | 119.7 |
C5—C6—Rh1 | 72.6 (4) | C21—C22—H22 | 119.7 |
C7—C6—Rh1 | 107.4 (5) | C23—C22—H22 | 119.7 |
C8—C7—C6 | 115.1 (6) | C22—C23—H23 | 120.3 |
C7—C8—C1 | 113.8 (7) | C24—C23—H23 | 120.3 |
C10—C9—C14 | 119.6 (6) | C25—C24—H24 | 119.7 |
C10—C9—P2 | 117.8 (5) | C23—C24—H24 | 119.7 |
C14—C9—P2 | 122.6 (5) | C26—C25—H25 | 120.3 |
C9—C10—C11 | 120.4 (7) | C24—C25—H25 | 120.3 |
C12—C11—C10 | 120.0 (7) | C25—C26—H26 | 119.7 |
C11—C12—C13 | 119.7 (7) | C21—C26—H26 | 119.7 |
C12—C13—C14 | 121.0 (7) | C27—C28—H28 | 119.5 |
C13—C14—C9 | 119.3 (7) | C29—C28—H28 | 119.5 |
C20—C15—C16 | 119.5 (6) | C30—C29—H29 | 120.0 |
C20—C15—P2 | 118.6 (5) | C28—C29—H29 | 120.0 |
C16—C15—P2 | 121.9 (5) | C31—C30—H30 | 120.3 |
C17—C16—C15 | 119.7 (6) | C29—C30—H30 | 120.4 |
C18—C17—C16 | 120.1 (6) | C30—C31—H31 | 119.3 |
C17—C18—C19 | 120.4 (6) | C32—C31—H31 | 119.3 |
C18—C19—C20 | 119.7 (7) | C31—C32—H32 | 119.8 |
C15—C20—C19 | 120.5 (6) | C27—C32—H32 | 119.8 |
C22—C21—C26 | 119.3 (6) | C35—C34—H34 | 126.0 |
C22—C21—P1 | 119.7 (5) | C33—C34—H34 | 126.0 |
C26—C21—P1 | 121.0 (5) | Fe1—C34—H34 | 126.4 |
C21—C22—C23 | 120.6 (7) | C34—C35—H35 | 125.7 |
C22—C23—C24 | 119.5 (7) | C36—C35—H35 | 125.7 |
C25—C24—C23 | 120.5 (6) | Fe1—C35—H35 | 127.3 |
C26—C25—C24 | 119.5 (7) | C35—C36—H36 | 125.9 |
C25—C26—C21 | 120.6 (7) | C37—C36—H36 | 125.9 |
C32—C27—C28 | 118.0 (6) | Fe1—C36—H36 | 127.1 |
C32—C27—P1 | 123.7 (5) | C36—C37—H37 | 126.2 |
C28—C27—P1 | 118.1 (5) | C33—C37—H37 | 126.2 |
C27—C28—C29 | 120.9 (8) | Fe1—C37—H37 | 126.4 |
C30—C29—C28 | 119.9 (8) | C40—C39—H39 | 126.0 |
C31—C30—C29 | 119.3 (7) | C38—C39—H39 | 126.0 |
C30—C31—C32 | 121.3 (8) | Fe1—C39—H39 | 126.3 |
C31—C32—C27 | 120.4 (7) | C41—C40—H40 | 125.8 |
C34—C33—C37 | 107.4 (5) | C39—C40—H40 | 125.7 |
C34—C33—P2 | 129.6 (5) | Fe1—C40—H40 | 127.3 |
C37—C33—P2 | 123.0 (5) | C40—C41—H41 | 125.6 |
C34—C33—Fe1 | 70.6 (4) | C42—C41—H41 | 125.6 |
C37—C33—Fe1 | 70.4 (4) | Fe1—C41—H41 | 127.4 |
P2—C33—Fe1 | 124.2 (3) | C41—C42—H42 | 126.2 |
C35—C34—C33 | 108.1 (6) | C38—C42—H42 | 126.2 |
C35—C34—Fe1 | 71.1 (4) | Fe1—C42—H42 | 125.9 |
C33—C34—Fe1 | 68.0 (4) | Cl2—C44—H44A | 109.4 |
C34—C35—C36 | 108.6 (6) | Cl1—C44—H44A | 109.4 |
C34—C35—Fe1 | 68.7 (4) | Cl2—C44—H44B | 109.5 |
C36—C35—Fe1 | 70.0 (4) | Cl1—C44—H44B | 109.5 |
C35—C36—C37 | 108.2 (6) | H44A—C44—H44B | 108.0 |
C35—C36—Fe1 | 70.1 (4) | Cl4—C45—H45A | 109.1 |
C37—C36—Fe1 | 68.5 (4) | Cl3—C45—H45A | 109.1 |
C36—C37—C33 | 107.7 (6) | Cl4—C45—H45B | 109.1 |
C36—C37—Fe1 | 71.0 (4) | Cl3—C45—H45B | 109.1 |
C33—C37—Fe1 | 68.0 (3) | H45A—C45—H45B | 107.8 |
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