Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680302823X/na6278sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680302823X/na6278Isup2.hkl |
CCDC reference: 231828
Data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Sheldrick, 1996); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
[Rh(C8H12)(H2O)2](CF3O3S) | Z = 4 |
Mr = 396.19 | F(000) = 792 |
Triclinic, P1 | Dx = 1.939 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.9569 (11) Å | Cell parameters from 177 reflections |
b = 12.0716 (17) Å | θ = 3–23° |
c = 12.1417 (17) Å | µ = 1.46 mm−1 |
α = 104.944 (12)° | T = 152 K |
β = 105.414 (10)° | Block, orange |
γ = 116.683 (10)° | 0.50 × 0.48 × 0.12 mm |
V = 1357.1 (4) Å3 |
Siemens SMART 1K CCD diffractometer | 7851 independent reflections |
Radiation source: normal-focus sealed tube | 7426 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.089 |
ω scans | θmax = 30.2°, θmin = 1.9° |
Absorption correction: numerical (SHELXTL; Sheldrick, 1996) | h = −14→17 |
Tmin = 0.414, Tmax = 0.872 | k = −14→17 |
17620 measured reflections | l = −18→17 |
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)] = 0.055 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.140 | w = 1/[σ2(Fo2) + (0.07P)2 + 5P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.002 |
7851 reflections | Δρmax = 3.79 e Å−3 |
369 parameters | Δρmin = −3.26 e Å−3 |
12 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0052 (7) |
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 | 0.92523 (4) | 0.67499 (4) | 0.79963 (4) | 0.01578 (10) | |
Rh2 | 0.42928 (4) | 0.17097 (4) | 0.77696 (4) | 0.01552 (11) | |
S1 | −0.07044 (14) | −0.32416 (14) | 0.37044 (11) | 0.0202 (2) | |
S2 | 0.42595 (14) | 0.18430 (14) | 0.36525 (11) | 0.0203 (2) | |
O1 | 1.0109 (6) | 0.6084 (6) | 0.6859 (5) | 0.0272 (9) | |
O2 | 0.8782 (6) | 0.7600 (6) | 0.6749 (5) | 0.0263 (10) | |
O3 | 0.5237 (6) | 0.1237 (6) | 0.6619 (5) | 0.0260 (9) | |
O4 | 0.3668 (6) | 0.2556 (6) | 0.6592 (5) | 0.0270 (10) | |
O5 | −0.0459 (6) | −0.4088 (6) | 0.2864 (5) | 0.0366 (11) | |
O6 | −0.1713 (6) | −0.3009 (6) | 0.3070 (5) | 0.0367 (11) | |
O7 | −0.0879 (6) | −0.3598 (5) | 0.4724 (4) | 0.0347 (10) | |
O8 | 0.3692 (5) | 0.1308 (5) | 0.2302 (4) | 0.0317 (9) | |
O9 | 0.4677 (6) | 0.1079 (5) | 0.4195 (4) | 0.0308 (10) | |
O10 | 0.3492 (5) | 0.2252 (6) | 0.4218 (4) | 0.0325 (10) | |
F1 | 0.1207 (8) | −0.1036 (7) | 0.3733 (6) | 0.083 (3) | |
F2 | 0.1967 (7) | −0.1632 (10) | 0.5132 (7) | 0.092 (3) | |
F3 | 0.0849 (9) | −0.0691 (6) | 0.5391 (6) | 0.079 (2) | |
F4 | 0.6747 (6) | 0.3266 (7) | 0.3804 (7) | 0.0573 (15) | |
F5 | 0.5690 (7) | 0.4313 (6) | 0.3828 (6) | 0.0606 (16) | |
F6 | 0.6541 (6) | 0.4070 (6) | 0.5479 (4) | 0.0670 (15) | |
C1 | 0.9141 (7) | 0.5413 (6) | 0.8839 (6) | 0.0208 (10) | |
H1 | 0.8926 | 0.4779 | 0.8039 | 0.025* | |
C2 | 1.0451 (7) | 0.6634 (7) | 0.9511 (6) | 0.0225 (11) | |
H2 | 1.1088 | 0.6746 | 0.9153 | 0.027* | |
C3 | 1.0971 (9) | 0.7812 (8) | 1.0762 (7) | 0.0359 (16) | |
H3A | 1.1128 | 0.7524 | 1.1452 | 0.043* | |
H3B | 1.1879 | 0.8611 | 1.0945 | 0.043* | |
C4 | 0.9978 (8) | 0.8253 (8) | 1.0767 (6) | 0.0331 (15) | |
H4A | 1.0515 | 0.9251 | 1.1334 | 0.040* | |
H4B | 0.9357 | 0.7750 | 1.1109 | 0.040* | |
C5 | 0.9100 (7) | 0.7974 (6) | 0.9448 (6) | 0.0201 (10) | |
H5 | 0.9456 | 0.8663 | 0.9163 | 0.024* | |
C6 | 0.7792 (7) | 0.6755 (7) | 0.8631 (6) | 0.0218 (11) | |
H6 | 0.7300 | 0.6703 | 0.7843 | 0.026* | |
C7 | 0.7086 (7) | 0.5513 (8) | 0.8876 (8) | 0.0334 (14) | |
H7A | 0.6246 | 0.4748 | 0.8086 | 0.040* | |
H7B | 0.6778 | 0.5741 | 0.9531 | 0.040* | |
C8 | 0.8032 (7) | 0.5036 (7) | 0.9316 (7) | 0.0305 (13) | |
H8A | 0.8491 | 0.5462 | 1.0257 | 0.037* | |
H8B | 0.7458 | 0.4023 | 0.9007 | 0.037* | |
C9 | 0.2898 (7) | −0.0439 (7) | 0.8591 (7) | 0.0302 (12) | |
H9A | 0.3067 | −0.0795 | 0.9224 | 0.036* | |
H9B | 0.2119 | −0.1236 | 0.7781 | 0.036* | |
C10 | 0.4190 (7) | 0.0228 (6) | 0.8392 (6) | 0.0211 (10) | |
H10 | 0.4154 | −0.0258 | 0.7617 | 0.025* | |
C11 | 0.5433 (6) | 0.1495 (7) | 0.9245 (6) | 0.0201 (11) | |
H11 | 0.6166 | 0.1836 | 0.9001 | 0.024* | |
C12 | 0.5670 (7) | 0.2361 (7) | 1.0553 (6) | 0.0250 (12) | |
H12A | 0.6663 | 0.2857 | 1.1160 | 0.030* | |
H12B | 0.5099 | 0.1743 | 1.0859 | 0.030* | |
C13 | 0.5285 (7) | 0.3404 (7) | 1.0518 (6) | 0.0248 (11) | |
H13A | 0.4959 | 0.3569 | 1.1174 | 0.030* | |
H13B | 0.6129 | 0.4290 | 1.0728 | 0.030* | |
C14 | 0.4161 (6) | 0.2922 (6) | 0.9236 (5) | 0.0176 (10) | |
H14 | 0.4326 | 0.3547 | 0.8863 | 0.021* | |
C15 | 0.2906 (6) | 0.1639 (6) | 0.8561 (5) | 0.0193 (10) | |
H15 | 0.2283 | 0.1433 | 0.7751 | 0.023* | |
C16 | 0.2469 (7) | 0.0539 (7) | 0.9046 (6) | 0.0248 (11) | |
H16A | 0.2910 | 0.0989 | 0.9987 | 0.030* | |
H16B | 0.1445 | 0.0008 | 0.8740 | 0.030* | |
C17 | 0.0929 (9) | −0.1548 (9) | 0.4534 (7) | 0.0474 (18) | |
C18 | 0.5904 (8) | 0.3459 (8) | 0.4224 (6) | 0.0368 (13) | |
H01A | 0.998 (11) | 0.613 (9) | 0.612 (5) | 0.045* | |
H01B | 1.014 (10) | 0.536 (7) | 0.683 (8) | 0.045* | |
H02A | 0.874 (10) | 0.729 (10) | 0.597 (5) | 0.045* | |
H02B | 0.815 (9) | 0.782 (11) | 0.668 (8) | 0.045* | |
H03A | 0.525 (10) | 0.147 (9) | 0.599 (6) | 0.045* | |
H03B | 0.528 (11) | 0.049 (7) | 0.647 (8) | 0.045* | |
H04A | 0.343 (9) | 0.219 (9) | 0.577 (3) | 0.045* | |
H04B | 0.314 (9) | 0.286 (10) | 0.674 (8) | 0.045* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rh1 | 0.0208 (2) | 0.0200 (2) | 0.01717 (18) | 0.01521 (15) | 0.01167 (15) | 0.01173 (14) |
Rh2 | 0.0221 (2) | 0.0210 (2) | 0.01520 (17) | 0.01651 (16) | 0.01177 (15) | 0.01160 (14) |
S1 | 0.0298 (6) | 0.0287 (6) | 0.0179 (5) | 0.0230 (5) | 0.0143 (5) | 0.0147 (5) |
S2 | 0.0281 (6) | 0.0272 (6) | 0.0164 (5) | 0.0196 (5) | 0.0126 (5) | 0.0131 (4) |
O1 | 0.044 (3) | 0.037 (3) | 0.027 (2) | 0.033 (2) | 0.025 (2) | 0.020 (2) |
O2 | 0.039 (3) | 0.041 (3) | 0.025 (2) | 0.032 (2) | 0.021 (2) | 0.025 (2) |
O3 | 0.041 (3) | 0.037 (2) | 0.024 (2) | 0.032 (2) | 0.023 (2) | 0.0186 (19) |
O4 | 0.040 (3) | 0.046 (3) | 0.023 (2) | 0.035 (2) | 0.019 (2) | 0.025 (2) |
O5 | 0.065 (3) | 0.050 (3) | 0.031 (2) | 0.049 (3) | 0.032 (2) | 0.024 (2) |
O6 | 0.047 (3) | 0.056 (3) | 0.036 (2) | 0.043 (3) | 0.023 (2) | 0.028 (2) |
O7 | 0.057 (3) | 0.047 (3) | 0.029 (2) | 0.038 (2) | 0.030 (2) | 0.028 (2) |
O8 | 0.042 (2) | 0.035 (2) | 0.0152 (15) | 0.0198 (19) | 0.0120 (16) | 0.0114 (15) |
O9 | 0.051 (3) | 0.043 (3) | 0.030 (2) | 0.038 (2) | 0.027 (2) | 0.027 (2) |
O10 | 0.046 (3) | 0.054 (3) | 0.028 (2) | 0.041 (3) | 0.025 (2) | 0.027 (2) |
F1 | 0.084 (5) | 0.060 (4) | 0.055 (3) | 0.000 (3) | 0.034 (3) | 0.030 (3) |
F2 | 0.036 (3) | 0.125 (7) | 0.066 (4) | 0.030 (4) | −0.001 (3) | 0.028 (4) |
F3 | 0.113 (6) | 0.040 (3) | 0.042 (3) | 0.026 (3) | 0.028 (3) | 0.000 (2) |
F4 | 0.034 (3) | 0.062 (3) | 0.075 (4) | 0.022 (3) | 0.030 (3) | 0.032 (3) |
F5 | 0.066 (4) | 0.036 (3) | 0.075 (4) | 0.022 (3) | 0.027 (3) | 0.033 (3) |
F6 | 0.057 (4) | 0.060 (4) | 0.031 (2) | 0.017 (2) | −0.004 (2) | −0.001 (2) |
C1 | 0.029 (3) | 0.022 (2) | 0.023 (2) | 0.019 (2) | 0.014 (2) | 0.015 (2) |
C2 | 0.028 (3) | 0.032 (3) | 0.022 (3) | 0.023 (3) | 0.014 (2) | 0.016 (2) |
C3 | 0.044 (4) | 0.038 (4) | 0.024 (3) | 0.029 (3) | 0.008 (3) | 0.008 (3) |
C4 | 0.041 (4) | 0.042 (4) | 0.018 (3) | 0.032 (3) | 0.009 (2) | 0.007 (2) |
C5 | 0.026 (3) | 0.021 (2) | 0.020 (2) | 0.016 (2) | 0.014 (2) | 0.010 (2) |
C6 | 0.026 (3) | 0.029 (3) | 0.030 (3) | 0.022 (2) | 0.020 (2) | 0.018 (2) |
C7 | 0.031 (3) | 0.035 (3) | 0.056 (4) | 0.021 (3) | 0.031 (3) | 0.031 (3) |
C8 | 0.035 (3) | 0.036 (3) | 0.044 (4) | 0.024 (3) | 0.028 (3) | 0.029 (3) |
C9 | 0.037 (3) | 0.028 (3) | 0.041 (3) | 0.021 (3) | 0.023 (3) | 0.023 (3) |
C10 | 0.031 (3) | 0.024 (2) | 0.023 (2) | 0.020 (2) | 0.017 (2) | 0.016 (2) |
C11 | 0.024 (3) | 0.034 (3) | 0.020 (2) | 0.024 (3) | 0.014 (2) | 0.018 (2) |
C12 | 0.031 (3) | 0.033 (3) | 0.021 (2) | 0.023 (3) | 0.011 (2) | 0.015 (2) |
C13 | 0.036 (3) | 0.028 (3) | 0.019 (2) | 0.023 (3) | 0.013 (2) | 0.009 (2) |
C14 | 0.026 (2) | 0.023 (2) | 0.017 (2) | 0.020 (2) | 0.014 (2) | 0.0110 (19) |
C15 | 0.023 (2) | 0.027 (3) | 0.018 (2) | 0.019 (2) | 0.0124 (19) | 0.0105 (19) |
C16 | 0.028 (3) | 0.032 (3) | 0.031 (3) | 0.020 (2) | 0.021 (2) | 0.023 (2) |
C17 | 0.044 (4) | 0.045 (4) | 0.030 (3) | 0.011 (3) | 0.015 (3) | 0.014 (3) |
C18 | 0.035 (3) | 0.036 (3) | 0.032 (3) | 0.018 (3) | 0.009 (3) | 0.013 (3) |
Rh1—C6 | 2.088 (5) | C2—C3 | 1.518 (9) |
Rh1—C2 | 2.090 (6) | C2—H2 | 0.9500 |
Rh1—C5 | 2.096 (6) | C3—C4 | 1.504 (9) |
Rh1—C1 | 2.098 (6) | C3—H3A | 0.9900 |
Rh1—O1 | 2.126 (4) | C3—H3B | 0.9900 |
Rh1—O2 | 2.128 (4) | C4—C5 | 1.513 (9) |
Rh2—C10 | 2.082 (5) | C4—H4A | 0.9900 |
Rh2—C14 | 2.086 (5) | C4—H4B | 0.9900 |
Rh2—C11 | 2.096 (6) | C5—C6 | 1.396 (9) |
Rh2—C15 | 2.108 (5) | C5—H5 | 0.9500 |
Rh2—O4 | 2.125 (4) | C6—C7 | 1.508 (9) |
Rh2—O3 | 2.135 (4) | C6—H6 | 0.9500 |
S1—O6 | 1.431 (5) | C7—C8 | 1.522 (9) |
S1—O5 | 1.436 (4) | C7—H7A | 0.9900 |
S1—O7 | 1.447 (4) | C7—H7B | 0.9900 |
S1—C17 | 1.820 (8) | C8—H8A | 0.9900 |
S2—O8 | 1.426 (4) | C8—H8B | 0.9900 |
S2—O9 | 1.444 (5) | C9—C10 | 1.508 (9) |
S2—O10 | 1.457 (5) | C9—C16 | 1.523 (9) |
S2—C18 | 1.812 (7) | C9—H9A | 0.9900 |
O1—H01A | 0.89 (7) | C9—H9B | 0.9900 |
O1—H01B | 0.88 (10) | C10—C11 | 1.394 (9) |
O2—H02A | 0.90 (7) | C10—H10 | 0.9500 |
O2—H02B | 0.90 (13) | C11—C12 | 1.528 (8) |
O3—H03A | 0.88 (8) | C11—H11 | 0.9500 |
O3—H03B | 0.90 (11) | C12—C13 | 1.528 (8) |
O4—H04A | 0.89 (4) | C12—H12A | 0.9900 |
O4—H04B | 0.89 (12) | C12—H12B | 0.9900 |
F1—C17 | 1.318 (9) | C13—C14 | 1.513 (8) |
F2—C17 | 1.323 (14) | C13—H13A | 0.9900 |
F3—C17 | 1.323 (12) | C13—H13B | 0.9900 |
F4—C18 | 1.325 (10) | C14—C15 | 1.388 (8) |
F5—C18 | 1.336 (10) | C14—H14 | 0.9500 |
F6—C18 | 1.321 (8) | C15—C16 | 1.525 (8) |
C1—C2 | 1.385 (9) | C15—H15 | 0.9500 |
C1—C8 | 1.518 (8) | C16—H16A | 0.9900 |
C1—H1 | 0.9500 | C16—H16B | 0.9900 |
C6—Rh1—C2 | 98.1 (2) | C6—C5—H5 | 118.3 |
C6—Rh1—C5 | 39.0 (3) | C4—C5—H5 | 118.3 |
C2—Rh1—C5 | 82.2 (2) | Rh1—C5—H5 | 86.0 |
C6—Rh1—C1 | 82.6 (2) | C5—C6—C7 | 126.4 (6) |
C2—Rh1—C1 | 38.6 (2) | C5—C6—Rh1 | 70.8 (3) |
C5—Rh1—C1 | 91.9 (2) | C7—C6—Rh1 | 111.0 (4) |
C6—Rh1—O1 | 160.2 (3) | C5—C6—H6 | 116.8 |
C2—Rh1—O1 | 90.3 (2) | C7—C6—H6 | 116.8 |
C5—Rh1—O1 | 160.8 (3) | Rh1—C6—H6 | 88.1 |
C1—Rh1—O1 | 93.2 (2) | C6—C7—C8 | 112.9 (5) |
C6—Rh1—O2 | 92.1 (2) | C6—C7—H7A | 109.0 |
C2—Rh1—O2 | 157.9 (3) | C8—C7—H7A | 109.0 |
C5—Rh1—O2 | 93.8 (2) | C6—C7—H7B | 109.0 |
C1—Rh1—O2 | 163.4 (3) | C8—C7—H7B | 109.0 |
O1—Rh1—O2 | 86.58 (17) | H7A—C7—H7B | 107.8 |
C10—Rh2—C14 | 98.9 (2) | C1—C8—C7 | 112.3 (5) |
C10—Rh2—C11 | 39.0 (2) | C1—C8—H8A | 109.1 |
C14—Rh2—C11 | 82.74 (19) | C7—C8—H8A | 109.1 |
C10—Rh2—C15 | 82.5 (2) | C1—C8—H8B | 109.1 |
C14—Rh2—C15 | 38.7 (2) | C7—C8—H8B | 109.1 |
C11—Rh2—C15 | 91.4 (2) | H8A—C8—H8B | 107.9 |
C10—Rh2—O4 | 158.4 (3) | C10—C9—C16 | 113.3 (5) |
C14—Rh2—O4 | 90.0 (2) | C10—C9—H9A | 108.9 |
C11—Rh2—O4 | 162.6 (3) | C16—C9—H9A | 108.9 |
C15—Rh2—O4 | 92.8 (2) | C10—C9—H9B | 108.9 |
C10—Rh2—O3 | 91.3 (2) | C16—C9—H9B | 108.9 |
C14—Rh2—O3 | 156.6 (2) | H9A—C9—H9B | 107.7 |
C11—Rh2—O3 | 92.50 (19) | C11—C10—C9 | 125.8 (5) |
C15—Rh2—O3 | 164.7 (3) | C11—C10—Rh2 | 71.0 (3) |
O4—Rh2—O3 | 87.86 (15) | C9—C10—Rh2 | 110.8 (4) |
O6—S1—O5 | 114.2 (3) | C11—C10—H10 | 117.1 |
O6—S1—O7 | 114.2 (3) | C9—C10—H10 | 117.1 |
O5—S1—O7 | 114.6 (3) | Rh2—C10—H10 | 88.1 |
O6—S1—C17 | 104.2 (5) | C10—C11—C12 | 123.0 (5) |
O5—S1—C17 | 104.7 (4) | C10—C11—Rh2 | 70.0 (3) |
O7—S1—C17 | 103.1 (3) | C12—C11—Rh2 | 113.3 (4) |
O8—S2—O9 | 116.0 (3) | C10—C11—H11 | 118.5 |
O8—S2—O10 | 115.4 (3) | C12—C11—H11 | 118.5 |
O9—S2—O10 | 112.4 (2) | Rh2—C11—H11 | 86.8 |
O8—S2—C18 | 104.4 (3) | C11—C12—C13 | 111.8 (5) |
O9—S2—C18 | 102.9 (3) | C11—C12—H12A | 109.3 |
O10—S2—C18 | 103.6 (4) | C13—C12—H12A | 109.3 |
Rh1—O1—H01A | 121 (6) | C11—C12—H12B | 109.3 |
Rh1—O1—H01B | 119 (5) | C13—C12—H12B | 109.3 |
H01A—O1—H01B | 111 (5) | H12A—C12—H12B | 107.9 |
Rh1—O2—H02A | 120 (6) | C14—C13—C12 | 112.6 (5) |
Rh1—O2—H02B | 123 (6) | C14—C13—H13A | 109.1 |
H02A—O2—H02B | 107 (9) | C12—C13—H13A | 109.1 |
Rh2—O3—H03A | 123 (5) | C14—C13—H13B | 109.1 |
Rh2—O3—H03B | 122 (5) | C12—C13—H13B | 109.1 |
H03A—O3—H03B | 109 (9) | H13A—C13—H13B | 107.8 |
Rh2—O4—H04A | 121 (6) | C15—C14—C13 | 125.1 (5) |
Rh2—O4—H04B | 118 (6) | C15—C14—Rh2 | 71.5 (3) |
H04A—O4—H04B | 110 (5) | C13—C14—Rh2 | 111.2 (4) |
C2—C1—C8 | 123.3 (6) | C15—C14—H14 | 117.5 |
C2—C1—Rh1 | 70.4 (3) | C13—C14—H14 | 117.5 |
C8—C1—Rh1 | 113.2 (4) | Rh2—C14—H14 | 87.2 |
C2—C1—H1 | 118.3 | C14—C15—C16 | 123.8 (5) |
C8—C1—H1 | 118.3 | C14—C15—Rh2 | 69.8 (3) |
Rh1—C1—H1 | 86.4 | C16—C15—Rh2 | 113.3 (4) |
C1—C2—C3 | 126.6 (6) | C14—C15—H15 | 118.1 |
C1—C2—Rh1 | 71.0 (3) | C16—C15—H15 | 118.1 |
C3—C2—Rh1 | 110.5 (4) | Rh2—C15—H15 | 86.9 |
C1—C2—H2 | 116.7 | C9—C16—C15 | 111.1 (5) |
C3—C2—H2 | 116.7 | C9—C16—H16A | 109.4 |
Rh1—C2—H2 | 88.5 | C15—C16—H16A | 109.4 |
C4—C3—C2 | 113.3 (6) | C9—C16—H16B | 109.4 |
C4—C3—H3A | 108.9 | C15—C16—H16B | 109.4 |
C2—C3—H3A | 108.9 | H16A—C16—H16B | 108.0 |
C4—C3—H3B | 108.9 | F1—C17—F3 | 108.6 (10) |
C2—C3—H3B | 108.9 | F1—C17—F2 | 109.1 (9) |
H3A—C3—H3B | 107.7 | F3—C17—F2 | 108.0 (7) |
C3—C4—C5 | 111.8 (6) | F1—C17—S1 | 110.9 (5) |
C3—C4—H4A | 109.3 | F3—C17—S1 | 110.1 (7) |
C5—C4—H4A | 109.3 | F2—C17—S1 | 110.2 (8) |
C3—C4—H4B | 109.3 | F6—C18—F4 | 108.3 (7) |
C5—C4—H4B | 109.3 | F6—C18—F5 | 108.0 (7) |
H4A—C4—H4B | 107.9 | F4—C18—F5 | 108.0 (6) |
C6—C5—C4 | 123.3 (6) | F6—C18—S2 | 110.5 (5) |
C6—C5—Rh1 | 70.2 (3) | F4—C18—S2 | 111.4 (6) |
C4—C5—Rh1 | 113.8 (4) | F5—C18—S2 | 110.4 (5) |
C6—Rh1—C1—C2 | −113.0 (4) | O4—Rh2—C10—C9 | −58.0 (8) |
C5—Rh1—C1—C2 | −75.0 (4) | O3—Rh2—C10—C9 | −145.6 (5) |
O1—Rh1—C1—C2 | 86.4 (4) | C9—C10—C11—C12 | 3.0 (9) |
O2—Rh1—C1—C2 | 175.1 (6) | Rh2—C10—C11—C12 | 105.4 (5) |
C6—Rh1—C1—C8 | 5.8 (5) | C9—C10—C11—Rh2 | −102.4 (6) |
C2—Rh1—C1—C8 | 118.8 (6) | C14—Rh2—C11—C10 | 113.9 (4) |
C5—Rh1—C1—C8 | 43.8 (5) | C15—Rh2—C11—C10 | 76.2 (3) |
O1—Rh1—C1—C8 | −154.7 (5) | O4—Rh2—C11—C10 | −179.8 (6) |
O2—Rh1—C1—C8 | −66.0 (9) | O3—Rh2—C11—C10 | −89.0 (3) |
C8—C1—C2—C3 | −3.7 (10) | C10—Rh2—C11—C12 | −118.3 (6) |
Rh1—C1—C2—C3 | 101.8 (6) | C14—Rh2—C11—C12 | −4.4 (4) |
C8—C1—C2—Rh1 | −105.5 (5) | C15—Rh2—C11—C12 | −42.1 (5) |
C6—Rh1—C2—C1 | 67.2 (4) | O4—Rh2—C11—C12 | 61.8 (9) |
C5—Rh1—C2—C1 | 102.9 (4) | O3—Rh2—C11—C12 | 152.6 (5) |
O1—Rh1—C2—C1 | −94.8 (4) | C10—C11—C12—C13 | −92.3 (7) |
O2—Rh1—C2—C1 | −176.3 (4) | Rh2—C11—C12—C13 | −11.8 (7) |
C6—Rh1—C2—C3 | −55.8 (5) | C11—C12—C13—C14 | 28.5 (7) |
C5—Rh1—C2—C3 | −20.1 (5) | C12—C13—C14—C15 | 49.8 (7) |
C1—Rh1—C2—C3 | −123.0 (6) | C12—C13—C14—Rh2 | −32.0 (6) |
O1—Rh1—C2—C3 | 142.3 (5) | C10—Rh2—C14—C15 | −65.9 (4) |
O2—Rh1—C2—C3 | 60.7 (8) | C11—Rh2—C14—C15 | −101.5 (4) |
C1—C2—C3—C4 | −48.9 (10) | O4—Rh2—C14—C15 | 94.4 (4) |
Rh1—C2—C3—C4 | 32.1 (9) | O3—Rh2—C14—C15 | 179.1 (4) |
C2—C3—C4—C5 | −28.0 (10) | C10—Rh2—C14—C13 | 55.4 (4) |
C3—C4—C5—C6 | 91.9 (8) | C11—Rh2—C14—C13 | 19.8 (4) |
C3—C4—C5—Rh1 | 10.7 (8) | C15—Rh2—C14—C13 | 121.4 (6) |
C2—Rh1—C5—C6 | −113.3 (4) | O4—Rh2—C14—C13 | −144.3 (4) |
C1—Rh1—C5—C6 | −75.8 (4) | O3—Rh2—C14—C13 | −59.6 (7) |
O1—Rh1—C5—C6 | 179.0 (5) | C13—C14—C15—C16 | 1.7 (9) |
O2—Rh1—C5—C6 | 88.6 (4) | Rh2—C14—C15—C16 | 105.1 (5) |
C6—Rh1—C5—C4 | 118.6 (6) | C13—C14—C15—Rh2 | −103.4 (5) |
C2—Rh1—C5—C4 | 5.4 (5) | C10—Rh2—C15—C14 | 114.5 (4) |
C1—Rh1—C5—C4 | 42.9 (5) | C11—Rh2—C15—C14 | 76.5 (4) |
O1—Rh1—C5—C4 | −62.4 (8) | O4—Rh2—C15—C14 | −86.6 (4) |
O2—Rh1—C5—C4 | −152.8 (5) | O3—Rh2—C15—C14 | −178.6 (6) |
C4—C5—C6—C7 | −3.7 (9) | C10—Rh2—C15—C16 | −4.6 (4) |
Rh1—C5—C6—C7 | 102.4 (6) | C14—Rh2—C15—C16 | −119.1 (6) |
C4—C5—C6—Rh1 | −106.1 (6) | C11—Rh2—C15—C16 | −42.6 (5) |
C2—Rh1—C6—C5 | 66.8 (4) | O4—Rh2—C15—C16 | 154.3 (4) |
C1—Rh1—C6—C5 | 102.3 (4) | O3—Rh2—C15—C16 | 62.3 (9) |
O1—Rh1—C6—C5 | −179.0 (5) | C10—C9—C16—C15 | 29.4 (8) |
O2—Rh1—C6—C5 | −93.4 (4) | C14—C15—C16—C9 | −92.5 (7) |
C2—Rh1—C6—C7 | −55.8 (5) | Rh2—C15—C16—C9 | −12.0 (6) |
C5—Rh1—C6—C7 | −122.6 (6) | O6—S1—C17—F1 | −57.1 (10) |
C1—Rh1—C6—C7 | −20.3 (5) | O5—S1—C17—F1 | 63.1 (10) |
O1—Rh1—C6—C7 | 58.3 (8) | O7—S1—C17—F1 | −176.7 (9) |
O2—Rh1—C6—C7 | 144.0 (5) | O6—S1—C17—F3 | 63.1 (7) |
C5—C6—C7—C8 | −49.6 (9) | O5—S1—C17—F3 | −176.7 (7) |
Rh1—C6—C7—C8 | 31.5 (8) | O7—S1—C17—F3 | −56.5 (8) |
C2—C1—C8—C7 | 90.9 (8) | O6—S1—C17—F2 | −177.9 (6) |
Rh1—C1—C8—C7 | 9.8 (8) | O5—S1—C17—F2 | −57.7 (6) |
C6—C7—C8—C1 | −27.0 (9) | O7—S1—C17—F2 | 62.5 (7) |
C16—C9—C10—C11 | 47.9 (8) | O8—S2—C18—F6 | 179.8 (7) |
C16—C9—C10—Rh2 | −33.2 (7) | O9—S2—C18—F6 | −58.7 (7) |
C14—Rh2—C10—C11 | −66.6 (3) | O10—S2—C18—F6 | 58.6 (7) |
C15—Rh2—C10—C11 | −101.7 (4) | O8—S2—C18—F4 | −59.7 (6) |
O4—Rh2—C10—C11 | 179.9 (5) | O9—S2—C18—F4 | 61.8 (6) |
O3—Rh2—C10—C11 | 92.3 (3) | O10—S2—C18—F4 | 179.1 (5) |
C14—Rh2—C10—C9 | 55.5 (5) | O8—S2—C18—F5 | 60.3 (6) |
C11—Rh2—C10—C9 | 122.1 (6) | O9—S2—C18—F5 | −178.2 (5) |
C15—Rh2—C10—C9 | 20.4 (4) | O10—S2—C18—F5 | −60.9 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H01A···O7i | 0.89 (7) | 1.92 (9) | 2.749 (8) | 153 (13) |
O1—H01B···O5ii | 0.88 (10) | 1.84 (10) | 2.710 (10) | 168 (8) |
O2—H02A···O7i | 0.90 (7) | 1.90 (10) | 2.743 (9) | 155 (11) |
O2—H02B···O10iii | 0.90 (13) | 1.93 (12) | 2.766 (10) | 155 (8) |
O3—H03A···O9 | 0.88 (8) | 1.96 (7) | 2.774 (7) | 154 (8) |
O3—H03B···O9ii | 0.90 (11) | 1.89 (11) | 2.773 (10) | 167 (8) |
O4—H04A···O10 | 0.88 (4) | 1.92 (6) | 2.748 (7) | 154 (9) |
O4—H04B···O6iv | 0.89 (12) | 1.86 (12) | 2.732 (11) | 165 (11) |
Symmetry codes: (i) x+1, y+1, z; (ii) −x+1, −y, −z+1; (iii) −x+1, −y+1, −z+1; (iv) −x, −y, −z+1. |