Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802022158/cf6228sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802022158/cf6228Isup2.hkl |
CCDC reference: 202967
Key indicators
- Single-crystal X-ray study
- T = 180 K
- Mean (C-C) = 0.006 Å
- R factor = 0.038
- wR factor = 0.083
- Data-to-parameter ratio = 14.8
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
PLAT_360 Alert B Short C(sp3)-C(sp3) Bond C(35) - C(36) = 1.32 Ang.
Author response: Please, see our comments on the _exptl_special_details section. |
General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 6615 Count of symmetry unique reflns 3720 Completeness (_total/calc) 177.82% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2895 Fraction of Friedel pairs measured 0.778 Are heavy atom types Z>Si present yes 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.
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
0 Alert Level C = Please check
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 et al., 1994); program(s) used to refine structure: SHELXTL (Bruker, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Rh(C8H12)(C20H16N2)](CF3SO3)·2C4H10O | Dx = 1.402 Mg m−3 |
Mr = 792.74 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 14723 reflections |
a = 10.7729 (2) Å | θ = 1.0–25.0° |
b = 18.0442 (4) Å | µ = 0.57 mm−1 |
c = 19.3180 (5) Å | T = 180 K |
V = 3755.19 (15) Å3 | Block, yellow |
Z = 4 | 0.18 × 0.12 × 0.07 mm |
F(000) = 1648 |
Nonius KappaCCD diffractometer | 5644 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.049 |
Thin–slice ω and φ scans | θmax = 25.0°, θmin = 3.6° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = −12→12 |
Tmin = 0.915, Tmax = 0.955 | k = −20→21 |
21982 measured reflections | l = −22→22 |
6615 independent reflections |
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)] = 0.038 | H-atom parameters constrained |
wR(F2) = 0.083 | w = 1/[σ2(Fo2) + (0.0321P)2 + 2.0203P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.029 |
6615 reflections | Δρmax = 0.37 e Å−3 |
447 parameters | Δρmin = −0.57 e Å−3 |
4 restraints | Absolute structure: Flack (1983); 2872 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.03 (3) |
Experimental. The diethyl ether solvent molecules are not well resolved. The C—C distances in these moieties were restrained with the SHELXL DFIX instruction: final ls distance: 1.44 (2) Angstrom. |
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 | 0.74028 (2) | 0.157887 (15) | 0.201350 (15) | 0.02779 (9) | |
N1 | 0.5980 (3) | 0.22107 (19) | 0.25164 (18) | 0.0263 (8) | |
H1A | 0.6120 | 0.2709 | 0.2449 | 0.032* | |
H1B | 0.5219 | 0.2094 | 0.2330 | 0.032* | |
N2 | 0.8730 (3) | 0.20692 (18) | 0.27095 (18) | 0.0267 (8) | |
H2A | 0.8765 | 0.1779 | 0.3100 | 0.032* | |
H2B | 0.9498 | 0.2046 | 0.2502 | 0.032* | |
C1 | 0.5983 (3) | 0.2048 (2) | 0.3242 (2) | 0.0256 (9) | |
C2 | 0.5157 (3) | 0.1497 (2) | 0.3504 (2) | 0.0301 (9) | |
H2 | 0.4596 | 0.1257 | 0.3198 | 0.036* | |
C3 | 0.5163 (3) | 0.1314 (2) | 0.4183 (2) | 0.0314 (10) | |
H3 | 0.4577 | 0.0964 | 0.4350 | 0.038* | |
C4 | 0.6025 (3) | 0.1636 (2) | 0.4652 (2) | 0.0296 (9) | |
C5 | 0.6054 (4) | 0.1440 (2) | 0.5362 (2) | 0.0393 (11) | |
H5 | 0.5463 | 0.1099 | 0.5541 | 0.047* | |
C6 | 0.6922 (4) | 0.1739 (2) | 0.5790 (2) | 0.0462 (12) | |
H6 | 0.6936 | 0.1603 | 0.6265 | 0.055* | |
C7 | 0.7797 (4) | 0.2246 (2) | 0.5536 (2) | 0.0444 (12) | |
H7 | 0.8409 | 0.2442 | 0.5840 | 0.053* | |
C8 | 0.7781 (4) | 0.2464 (2) | 0.4855 (2) | 0.0356 (10) | |
H8 | 0.8374 | 0.2814 | 0.4693 | 0.043* | |
C9 | 0.6878 (3) | 0.2168 (2) | 0.4389 (2) | 0.0282 (9) | |
C10 | 0.6818 (3) | 0.2391 (2) | 0.3685 (2) | 0.0268 (9) | |
C11 | 0.7623 (4) | 0.29890 (18) | 0.33977 (18) | 0.0251 (8) | |
C12 | 0.7394 (4) | 0.37516 (18) | 0.35806 (18) | 0.0269 (8) | |
C13 | 0.6449 (4) | 0.3966 (2) | 0.4039 (2) | 0.0346 (10) | |
H13 | 0.5939 | 0.3598 | 0.4246 | 0.042* | |
C14 | 0.6249 (4) | 0.4696 (2) | 0.4195 (2) | 0.0400 (11) | |
H14 | 0.5600 | 0.4829 | 0.4504 | 0.048* | |
C15 | 0.6999 (4) | 0.5248 (2) | 0.3899 (3) | 0.0448 (12) | |
H15 | 0.6865 | 0.5752 | 0.4018 | 0.054* | |
C16 | 0.7908 (4) | 0.5070 (2) | 0.3447 (3) | 0.0415 (12) | |
H16 | 0.8396 | 0.5451 | 0.3244 | 0.050* | |
C17 | 0.8140 (4) | 0.4309 (2) | 0.3272 (2) | 0.0332 (10) | |
C18 | 0.9078 (3) | 0.4110 (2) | 0.2797 (2) | 0.0365 (11) | |
H18 | 0.9577 | 0.4485 | 0.2593 | 0.044* | |
C19 | 0.9274 (3) | 0.3389 (2) | 0.2629 (2) | 0.0339 (9) | |
H19 | 0.9912 | 0.3262 | 0.2311 | 0.041* | |
C20 | 0.8530 (3) | 0.2824 (2) | 0.2927 (2) | 0.0283 (9) | |
C21 | 0.8824 (4) | 0.1217 (3) | 0.1316 (3) | 0.0470 (14) | |
H21 | 0.9250 | 0.1665 | 0.1418 | 0.056* | |
C22 | 0.8687 (4) | 0.0710 (3) | 0.1842 (3) | 0.0409 (12) | |
H22 | 0.9049 | 0.0827 | 0.2277 | 0.049* | |
C23 | 0.8001 (4) | −0.0026 (2) | 0.1781 (3) | 0.0504 (14) | |
H23A | 0.8515 | −0.0375 | 0.1508 | 0.060* | |
H23B | 0.7894 | −0.0239 | 0.2250 | 0.060* | |
C24 | 0.6740 (4) | 0.0044 (3) | 0.1441 (3) | 0.0621 (16) | |
H24A | 0.6190 | −0.0353 | 0.1618 | 0.075* | |
H24B | 0.6832 | −0.0026 | 0.0936 | 0.075* | |
C25 | 0.6131 (4) | 0.0799 (3) | 0.1578 (3) | 0.0422 (13) | |
H25 | 0.5648 | 0.0862 | 0.1985 | 0.051* | |
C26 | 0.6259 (4) | 0.1378 (3) | 0.1138 (3) | 0.0470 (13) | |
H26 | 0.5831 | 0.1822 | 0.1254 | 0.056* | |
C27 | 0.7022 (5) | 0.1388 (4) | 0.0475 (3) | 0.0694 (18) | |
H27A | 0.7047 | 0.1900 | 0.0292 | 0.083* | |
H27B | 0.6611 | 0.1071 | 0.0125 | 0.083* | |
C28 | 0.8344 (4) | 0.1114 (3) | 0.0585 (3) | 0.0596 (16) | |
H28A | 0.8381 | 0.0581 | 0.0466 | 0.072* | |
H28B | 0.8900 | 0.1381 | 0.0262 | 0.072* | |
C29 | 0.2291 (5) | 0.2652 (3) | 0.1255 (3) | 0.0519 (12) | |
S1 | 0.24695 (9) | 0.22864 (5) | 0.21199 (5) | 0.0361 (2) | |
O1 | 0.2687 (4) | 0.29281 (18) | 0.25334 (18) | 0.0686 (10) | |
O2 | 0.1303 (2) | 0.19173 (19) | 0.22331 (18) | 0.0495 (10) | |
O3 | 0.3507 (2) | 0.17899 (17) | 0.20498 (19) | 0.0456 (8) | |
F1 | 0.3307 (3) | 0.2979 (2) | 0.1032 (2) | 0.0922 (12) | |
F2 | 0.1367 (3) | 0.31403 (19) | 0.1219 (2) | 0.0886 (12) | |
F3 | 0.2025 (3) | 0.21188 (18) | 0.08006 (15) | 0.0808 (10) | |
O5 | 0.6558 (4) | 0.3612 (2) | 0.1582 (3) | 0.0918 (14) | |
C35 | 0.8273 (8) | 0.3573 (7) | 0.0773 (5) | 0.161 (4) | |
H35A | 0.8531 | 0.3266 | 0.0381 | 0.241* | |
H35B | 0.8794 | 0.3461 | 0.1175 | 0.241* | |
H35C | 0.8362 | 0.4098 | 0.0652 | 0.241* | |
C36 | 0.7099 (8) | 0.3432 (8) | 0.0924 (6) | 0.198 (6) | |
H36A | 0.6978 | 0.2893 | 0.0855 | 0.237* | |
H36B | 0.6591 | 0.3685 | 0.0568 | 0.237* | |
C37 | 0.5753 (7) | 0.4193 (4) | 0.1509 (4) | 0.094 (2) | |
H37A | 0.5141 | 0.4074 | 0.1143 | 0.113* | |
H37B | 0.6221 | 0.4638 | 0.1359 | 0.113* | |
C38 | 0.5095 (6) | 0.4358 (4) | 0.2152 (4) | 0.088 (2) | |
H38A | 0.4493 | 0.4756 | 0.2070 | 0.132* | |
H38B | 0.5692 | 0.4517 | 0.2505 | 0.132* | |
H38C | 0.4659 | 0.3914 | 0.2312 | 0.132* | |
O4 | 0.9436 (3) | 0.09958 (17) | 0.37244 (17) | 0.0471 (8) | |
C31 | 1.1670 (5) | 0.0861 (4) | 0.3852 (4) | 0.0793 (19) | |
H31A | 1.2413 | 0.1129 | 0.4003 | 0.119* | |
H31B | 1.1740 | 0.0744 | 0.3358 | 0.119* | |
H31C | 1.1592 | 0.0401 | 0.4118 | 0.119* | |
C32 | 1.0553 (4) | 0.1331 (3) | 0.3970 (3) | 0.0596 (15) | |
H32A | 1.0469 | 0.1431 | 0.4472 | 0.072* | |
H32B | 1.0670 | 0.1813 | 0.3733 | 0.072* | |
C33 | 0.8885 (4) | 0.0489 (3) | 0.4188 (3) | 0.0542 (14) | |
H33A | 0.8567 | 0.0755 | 0.4599 | 0.065* | |
H33B | 0.9511 | 0.0124 | 0.4345 | 0.065* | |
C34 | 0.7849 (4) | 0.0100 (3) | 0.3833 (3) | 0.0572 (14) | |
H34A | 0.7388 | −0.0199 | 0.4170 | 0.086* | |
H34B | 0.8184 | −0.0224 | 0.3471 | 0.086* | |
H34C | 0.7291 | 0.0466 | 0.3624 | 0.086* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rh1 | 0.02232 (13) | 0.03253 (15) | 0.02852 (16) | 0.00234 (15) | −0.00116 (14) | −0.00350 (14) |
N1 | 0.0235 (16) | 0.0314 (19) | 0.024 (2) | −0.0001 (14) | −0.0066 (14) | 0.0015 (16) |
N2 | 0.0213 (15) | 0.0301 (19) | 0.029 (2) | 0.0026 (14) | 0.0018 (13) | −0.0009 (15) |
C1 | 0.0215 (18) | 0.028 (2) | 0.027 (2) | 0.0052 (16) | −0.0029 (16) | −0.0004 (17) |
C2 | 0.0236 (18) | 0.026 (2) | 0.041 (3) | −0.0036 (17) | −0.0024 (16) | 0.000 (2) |
C3 | 0.026 (2) | 0.032 (2) | 0.037 (3) | −0.0015 (17) | 0.0037 (18) | 0.005 (2) |
C4 | 0.0321 (19) | 0.026 (2) | 0.030 (2) | 0.0004 (19) | 0.0013 (16) | 0.0025 (19) |
C5 | 0.052 (3) | 0.032 (2) | 0.034 (3) | −0.002 (2) | 0.002 (2) | 0.006 (2) |
C6 | 0.071 (3) | 0.035 (3) | 0.032 (3) | −0.005 (2) | −0.011 (2) | 0.006 (2) |
C7 | 0.060 (3) | 0.036 (2) | 0.037 (3) | −0.005 (2) | −0.016 (2) | −0.001 (2) |
C8 | 0.037 (2) | 0.029 (2) | 0.041 (3) | −0.0025 (18) | −0.0072 (19) | 0.0005 (18) |
C9 | 0.030 (2) | 0.024 (2) | 0.030 (3) | 0.0026 (16) | −0.0005 (18) | 0.0023 (18) |
C10 | 0.0232 (18) | 0.026 (2) | 0.031 (3) | 0.0022 (15) | −0.0006 (17) | −0.0029 (18) |
C11 | 0.0198 (18) | 0.0281 (18) | 0.028 (2) | −0.0050 (18) | 0.0004 (19) | −0.0006 (15) |
C12 | 0.0260 (19) | 0.0262 (17) | 0.028 (2) | −0.0027 (18) | −0.007 (2) | 0.0002 (15) |
C13 | 0.036 (2) | 0.032 (2) | 0.036 (3) | 0.0000 (18) | 0.0017 (19) | 0.0006 (19) |
C14 | 0.046 (3) | 0.037 (3) | 0.037 (3) | 0.008 (2) | 0.003 (2) | −0.004 (2) |
C15 | 0.054 (3) | 0.026 (2) | 0.054 (3) | 0.004 (2) | −0.001 (2) | −0.007 (2) |
C16 | 0.046 (3) | 0.022 (2) | 0.056 (3) | −0.0029 (19) | −0.003 (2) | 0.004 (2) |
C17 | 0.030 (2) | 0.033 (2) | 0.037 (3) | −0.0048 (18) | −0.0060 (18) | 0.0010 (19) |
C18 | 0.029 (2) | 0.034 (2) | 0.046 (3) | −0.0077 (18) | 0.0001 (19) | 0.004 (2) |
C19 | 0.0249 (18) | 0.038 (2) | 0.039 (3) | −0.003 (2) | 0.0050 (16) | 0.001 (2) |
C20 | 0.0237 (17) | 0.028 (2) | 0.033 (2) | −0.0024 (15) | −0.0013 (19) | −0.0015 (19) |
C21 | 0.035 (2) | 0.062 (3) | 0.044 (3) | 0.004 (2) | 0.005 (2) | −0.022 (3) |
C22 | 0.034 (2) | 0.046 (3) | 0.043 (3) | 0.005 (2) | −0.006 (2) | −0.013 (2) |
C23 | 0.046 (3) | 0.039 (3) | 0.066 (4) | 0.008 (2) | −0.006 (2) | −0.019 (2) |
C24 | 0.045 (3) | 0.054 (3) | 0.087 (5) | 0.002 (2) | −0.015 (3) | −0.016 (3) |
C25 | 0.031 (2) | 0.048 (3) | 0.048 (3) | 0.000 (2) | −0.004 (2) | −0.017 (3) |
C26 | 0.034 (2) | 0.067 (4) | 0.040 (3) | 0.007 (2) | −0.004 (2) | −0.012 (3) |
C27 | 0.064 (3) | 0.111 (5) | 0.034 (3) | 0.008 (3) | 0.003 (2) | −0.012 (3) |
C28 | 0.046 (3) | 0.092 (4) | 0.041 (3) | 0.001 (3) | 0.007 (2) | −0.014 (3) |
C29 | 0.056 (3) | 0.054 (3) | 0.046 (3) | 0.005 (3) | 0.006 (3) | 0.006 (2) |
S1 | 0.0278 (5) | 0.0446 (5) | 0.0358 (6) | −0.0001 (5) | 0.0030 (6) | −0.0050 (4) |
O1 | 0.081 (3) | 0.070 (2) | 0.055 (2) | −0.009 (2) | 0.011 (2) | −0.0320 (18) |
O2 | 0.0211 (13) | 0.062 (2) | 0.066 (3) | 0.0000 (13) | 0.0083 (14) | 0.0127 (17) |
O3 | 0.0221 (12) | 0.065 (2) | 0.050 (2) | 0.0091 (12) | −0.0064 (15) | −0.0099 (18) |
F1 | 0.086 (2) | 0.113 (3) | 0.078 (3) | −0.026 (2) | 0.032 (2) | 0.028 (2) |
F2 | 0.111 (3) | 0.083 (2) | 0.071 (3) | 0.050 (2) | 0.017 (2) | 0.030 (2) |
F3 | 0.118 (3) | 0.083 (2) | 0.0415 (18) | 0.0130 (19) | −0.0223 (18) | −0.0080 (17) |
O5 | 0.088 (3) | 0.086 (3) | 0.101 (4) | 0.016 (3) | −0.016 (3) | −0.025 (3) |
C35 | 0.124 (7) | 0.263 (13) | 0.094 (7) | −0.045 (9) | −0.010 (6) | −0.026 (8) |
C36 | 0.120 (7) | 0.299 (14) | 0.174 (10) | −0.067 (9) | 0.068 (7) | −0.173 (11) |
C37 | 0.095 (5) | 0.065 (4) | 0.121 (7) | −0.003 (4) | 0.005 (5) | 0.017 (4) |
C38 | 0.090 (4) | 0.084 (4) | 0.090 (6) | 0.020 (4) | −0.014 (4) | −0.003 (4) |
O4 | 0.0373 (16) | 0.055 (2) | 0.049 (2) | −0.0047 (15) | −0.0121 (15) | 0.0189 (17) |
C31 | 0.044 (3) | 0.102 (5) | 0.092 (5) | 0.004 (3) | −0.008 (3) | 0.011 (4) |
C32 | 0.048 (3) | 0.071 (4) | 0.060 (4) | −0.007 (3) | −0.020 (3) | 0.007 (3) |
C33 | 0.045 (3) | 0.062 (3) | 0.055 (4) | 0.004 (2) | −0.004 (2) | 0.022 (3) |
C34 | 0.050 (3) | 0.055 (3) | 0.067 (4) | −0.005 (2) | 0.002 (3) | 0.016 (3) |
Rh1—C22 | 2.117 (4) | C22—H22 | 0.950 |
Rh1—C26 | 2.124 (5) | C23—C24 | 1.514 (6) |
Rh1—C25 | 2.136 (4) | C23—H23A | 0.990 |
Rh1—C21 | 2.141 (4) | C23—H23B | 0.990 |
Rh1—N1 | 2.143 (3) | C24—C25 | 1.534 (6) |
Rh1—N2 | 2.153 (3) | C24—H24A | 0.990 |
N1—C1 | 1.432 (5) | C24—H24B | 0.990 |
N1—H1A | 0.920 | C25—C26 | 1.355 (7) |
N1—H1B | 0.920 | C25—H25 | 0.950 |
N2—C20 | 1.441 (5) | C26—C27 | 1.521 (7) |
N2—H2A | 0.920 | C26—H26 | 0.950 |
N2—H2B | 0.920 | C27—C28 | 1.522 (7) |
C1—C10 | 1.387 (5) | C27—H27A | 0.990 |
C1—C2 | 1.427 (5) | C27—H27B | 0.990 |
C2—C3 | 1.352 (5) | C28—H28A | 0.990 |
C2—H2 | 0.950 | C28—H28B | 0.990 |
C3—C4 | 1.421 (5) | C29—F1 | 1.317 (6) |
C3—H3 | 0.950 | C29—F2 | 1.331 (5) |
C4—C5 | 1.418 (6) | C29—F3 | 1.334 (5) |
C4—C9 | 1.423 (5) | C29—S1 | 1.806 (5) |
C5—C6 | 1.359 (6) | S1—O1 | 1.426 (3) |
C5—H5 | 0.950 | S1—O3 | 1.439 (3) |
C6—C7 | 1.402 (6) | S1—O2 | 1.439 (3) |
C6—H6 | 0.950 | O5—C37 | 1.369 (7) |
C7—C8 | 1.374 (6) | O5—C36 | 1.435 (9) |
C7—H7 | 0.950 | C35—C36 | 1.322 (9) |
C8—C9 | 1.429 (5) | C35—H35A | 0.980 |
C8—H8 | 0.950 | C35—H35B | 0.980 |
C9—C10 | 1.421 (6) | C35—H35C | 0.980 |
C10—C11 | 1.491 (5) | C36—H36A | 0.990 |
C11—C20 | 1.368 (5) | C36—H36B | 0.990 |
C11—C12 | 1.442 (5) | C37—C38 | 1.462 (8) |
C12—C13 | 1.405 (6) | C37—H37A | 0.990 |
C12—C17 | 1.419 (5) | C37—H37B | 0.990 |
C13—C14 | 1.367 (6) | C38—H38A | 0.980 |
C13—H13 | 0.950 | C38—H38B | 0.980 |
C14—C15 | 1.404 (6) | C38—H38C | 0.980 |
C14—H14 | 0.950 | O4—C33 | 1.412 (5) |
C15—C16 | 1.350 (6) | O4—C32 | 1.428 (5) |
C15—H15 | 0.950 | C31—C32 | 1.490 (7) |
C16—C17 | 1.436 (6) | C31—H31A | 0.980 |
C16—H16 | 0.950 | C31—H31B | 0.980 |
C17—C18 | 1.410 (6) | C31—H31C | 0.980 |
C18—C19 | 1.358 (6) | C32—H32A | 0.990 |
C18—H18 | 0.950 | C32—H32B | 0.990 |
C19—C20 | 1.418 (5) | C33—C34 | 1.487 (6) |
C19—H19 | 0.950 | C33—H33A | 0.990 |
C21—C22 | 1.376 (7) | C33—H33B | 0.990 |
C21—C28 | 1.515 (7) | C34—H34A | 0.980 |
C21—H21 | 0.950 | C34—H34B | 0.980 |
C22—C23 | 1.524 (6) | C34—H34C | 0.980 |
C22—Rh1—C26 | 97.38 (18) | C24—C23—C22 | 113.3 (4) |
C22—Rh1—C25 | 82.52 (15) | C24—C23—H23A | 108.9 |
C26—Rh1—C25 | 37.08 (18) | C22—C23—H23A | 108.9 |
C22—Rh1—C21 | 37.70 (18) | C24—C23—H23B | 108.9 |
C26—Rh1—C21 | 82.04 (17) | C22—C23—H23B | 108.9 |
C25—Rh1—C21 | 90.57 (19) | H23A—C23—H23B | 107.7 |
C22—Rh1—N1 | 158.79 (17) | C23—C24—C25 | 112.5 (4) |
C26—Rh1—N1 | 92.12 (15) | C23—C24—H24A | 109.1 |
C25—Rh1—N1 | 94.03 (15) | C25—C24—H24A | 109.1 |
C21—Rh1—N1 | 163.46 (18) | C23—C24—H24B | 109.1 |
C22—Rh1—N2 | 88.16 (15) | C25—C24—H24B | 109.1 |
C26—Rh1—N2 | 162.31 (18) | H24A—C24—H24B | 107.8 |
C25—Rh1—N2 | 160.47 (17) | C26—C25—C24 | 122.2 (5) |
C21—Rh1—N2 | 92.48 (16) | C26—C25—Rh1 | 71.0 (3) |
N1—Rh1—N2 | 88.47 (11) | C24—C25—Rh1 | 112.2 (3) |
C1—N1—Rh1 | 109.4 (2) | C26—C25—H25 | 118.9 |
C1—N1—H1A | 109.8 | C24—C25—H25 | 118.9 |
Rh1—N1—H1A | 109.8 | Rh1—C25—H25 | 86.9 |
C1—N1—H1B | 109.8 | C25—C26—C27 | 126.3 (5) |
Rh1—N1—H1B | 109.8 | C25—C26—Rh1 | 72.0 (3) |
H1A—N1—H1B | 108.2 | C27—C26—Rh1 | 110.8 (3) |
C20—N2—Rh1 | 118.1 (2) | C25—C26—H26 | 116.8 |
C20—N2—H2A | 107.8 | C27—C26—H26 | 116.8 |
Rh1—N2—H2A | 107.8 | Rh1—C26—H26 | 87.1 |
C20—N2—H2B | 107.8 | C26—C27—C28 | 112.6 (5) |
Rh1—N2—H2B | 107.8 | C26—C27—H27A | 109.1 |
H2A—N2—H2B | 107.1 | C28—C27—H27A | 109.1 |
C10—C1—C2 | 119.8 (4) | C26—C27—H27B | 109.1 |
C10—C1—N1 | 120.9 (4) | C28—C27—H27B | 109.1 |
C2—C1—N1 | 119.2 (3) | H27A—C27—H27B | 107.8 |
C3—C2—C1 | 120.7 (4) | C21—C28—C27 | 114.2 (5) |
C3—C2—H2 | 119.6 | C21—C28—H28A | 108.7 |
C1—C2—H2 | 119.6 | C27—C28—H28A | 108.7 |
C2—C3—C4 | 121.4 (4) | C21—C28—H28B | 108.7 |
C2—C3—H3 | 119.3 | C27—C28—H28B | 108.7 |
C4—C3—H3 | 119.3 | H28A—C28—H28B | 107.6 |
C5—C4—C3 | 122.0 (4) | F1—C29—F2 | 107.9 (4) |
C5—C4—C9 | 119.9 (4) | F1—C29—F3 | 106.6 (4) |
C3—C4—C9 | 118.1 (4) | F2—C29—F3 | 106.4 (4) |
C6—C5—C4 | 120.3 (4) | F1—C29—S1 | 112.2 (4) |
C6—C5—H5 | 119.9 | F2—C29—S1 | 111.7 (4) |
C4—C5—H5 | 119.9 | F3—C29—S1 | 111.6 (3) |
C5—C6—C7 | 120.6 (4) | O1—S1—O3 | 115.5 (2) |
C5—C6—H6 | 119.7 | O1—S1—O2 | 115.7 (2) |
C7—C6—H6 | 119.7 | O3—S1—O2 | 113.87 (17) |
C8—C7—C6 | 120.9 (4) | O1—S1—C29 | 103.8 (2) |
C8—C7—H7 | 119.6 | O3—S1—C29 | 102.9 (2) |
C6—C7—H7 | 119.6 | O2—S1—C29 | 102.5 (2) |
C7—C8—C9 | 120.3 (4) | C37—O5—C36 | 109.8 (8) |
C7—C8—H8 | 119.9 | C36—C35—H35A | 109.5 |
C9—C8—H8 | 119.9 | C36—C35—H35B | 109.5 |
C10—C9—C4 | 120.2 (4) | H35A—C35—H35B | 109.5 |
C10—C9—C8 | 121.9 (4) | C36—C35—H35C | 109.5 |
C4—C9—C8 | 117.9 (4) | H35A—C35—H35C | 109.5 |
C1—C10—C9 | 119.6 (3) | H35B—C35—H35C | 109.5 |
C1—C10—C11 | 118.1 (4) | C35—C36—O5 | 122.7 (9) |
C9—C10—C11 | 122.3 (3) | C35—C36—H36A | 106.7 |
C20—C11—C12 | 119.6 (3) | O5—C36—H36A | 106.7 |
C20—C11—C10 | 120.3 (3) | C35—C36—H36B | 106.7 |
C12—C11—C10 | 120.0 (3) | O5—C36—H36B | 106.7 |
C13—C12—C17 | 118.7 (3) | H36A—C36—H36B | 106.6 |
C13—C12—C11 | 122.8 (3) | O5—C37—C38 | 112.1 (6) |
C17—C12—C11 | 118.5 (4) | O5—C37—H37A | 109.2 |
C14—C13—C12 | 121.2 (4) | C38—C37—H37A | 109.2 |
C14—C13—H13 | 119.4 | O5—C37—H37B | 109.2 |
C12—C13—H13 | 119.4 | C38—C37—H37B | 109.2 |
C13—C14—C15 | 120.2 (4) | H37A—C37—H37B | 107.9 |
C13—C14—H14 | 119.9 | C37—C38—H38A | 109.5 |
C15—C14—H14 | 119.9 | C37—C38—H38B | 109.5 |
C16—C15—C14 | 120.8 (4) | H38A—C38—H38B | 109.5 |
C16—C15—H15 | 119.6 | C37—C38—H38C | 109.5 |
C14—C15—H15 | 119.6 | H38A—C38—H38C | 109.5 |
C15—C16—C17 | 120.4 (4) | H38B—C38—H38C | 109.5 |
C15—C16—H16 | 119.8 | C33—O4—C32 | 114.7 (4) |
C17—C16—H16 | 119.8 | C32—C31—H31A | 109.5 |
C18—C17—C12 | 119.9 (4) | C32—C31—H31B | 109.5 |
C18—C17—C16 | 121.5 (4) | H31A—C31—H31B | 109.5 |
C12—C17—C16 | 118.7 (4) | C32—C31—H31C | 109.5 |
C19—C18—C17 | 120.7 (4) | H31A—C31—H31C | 109.5 |
C19—C18—H18 | 119.6 | H31B—C31—H31C | 109.5 |
C17—C18—H18 | 119.6 | O4—C32—C31 | 112.8 (4) |
C18—C19—C20 | 120.3 (4) | O4—C32—H32A | 109.0 |
C18—C19—H19 | 119.8 | C31—C32—H32A | 109.0 |
C20—C19—H19 | 119.8 | O4—C32—H32B | 109.0 |
C11—C20—C19 | 121.1 (3) | C31—C32—H32B | 109.0 |
C11—C20—N2 | 120.5 (3) | H32A—C32—H32B | 107.8 |
C19—C20—N2 | 118.5 (3) | O4—C33—C34 | 109.2 (4) |
C22—C21—C28 | 124.8 (5) | O4—C33—H33A | 109.8 |
C22—C21—Rh1 | 70.2 (3) | C34—C33—H33A | 109.8 |
C28—C21—Rh1 | 112.3 (3) | O4—C33—H33B | 109.8 |
C22—C21—H21 | 117.6 | C34—C33—H33B | 109.8 |
C28—C21—H21 | 117.6 | H33A—C33—H33B | 108.3 |
Rh1—C21—H21 | 87.5 | C33—C34—H34A | 109.5 |
C21—C22—C23 | 125.1 (5) | C33—C34—H34B | 109.5 |
C21—C22—Rh1 | 72.1 (3) | H34A—C34—H34B | 109.5 |
C23—C22—Rh1 | 109.9 (3) | C33—C34—H34C | 109.5 |
C21—C22—H22 | 117.5 | H34A—C34—H34C | 109.5 |
C23—C22—H22 | 117.5 | H34B—C34—H34C | 109.5 |
Rh1—C22—H22 | 88.0 |