Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805005738/wk6036sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805005738/wk6036Isup2.hkl |
CCDC reference: 270560
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.010 Å
- Disorder in solvent or counterion
- R factor = 0.062
- wR factor = 0.151
- Data-to-parameter ratio = 19.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.75 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C65 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C1A PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus and XPREP (Bruker, 1999); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Berndt, 2001); software used to prepare material for publication: WinGX (Farrugia, 1999).
[RhCl(C21H21P)2(CO)]·CH2Cl2 | Z = 2 |
Mr = 859.99 | F(000) = 884 |
Triclinic, P1 | Dx = 1.386 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.061 (2) Å | Cell parameters from 814 reflections |
b = 11.763 (2) Å | θ = 2.6–22.6° |
c = 19.337 (4) Å | µ = 0.72 mm−1 |
α = 100.87 (3)° | T = 293 K |
β = 100.71 (3)° | Rectangle, yellow |
γ = 108.14 (3)° | 0.60 × 0.22 × 0.12 mm |
V = 2061.0 (9) Å3 |
Bruker SMART CCD 1K diffractometer | 5105 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.047 |
ω scans | θmax = 27.0°, θmin = 1.1° |
Absorption correction: multi-scan SADABS (Bruker, 1998) | h = −12→12 |
Tmin = 0.672, Tmax = 0.919 | k = −14→15 |
13219 measured reflections | l = −24→24 |
8864 independent reflections |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.062 | w = 1/[σ2(Fo2) + (0.0525P)2 + 1.6693P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.151 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 0.84 e Å−3 |
8864 reflections | Δρmin = −0.73 e Å−3 |
464 parameters |
Experimental. The intensity data was collected on a Siemens SMART CCD 1 K diffractometer using an exposure time of 10 s/frame. A total of 1350 frames were collected with a frame width of 0.3° covering up to θ = 26.99° with 98.5% completeness accomplished. The first 50 frames were recollected at the end of each data collection to check for decay; none was found. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Rh | 0.26170 (5) | 0.20464 (4) | 0.72527 (2) | 0.02874 (14) | |
P1 | 0.26797 (16) | 0.31120 (13) | 0.63555 (7) | 0.0317 (3) | |
P2 | 0.25787 (16) | 0.10801 (13) | 0.81974 (7) | 0.0311 (3) | |
C | 0.2755 (7) | 0.0761 (6) | 0.6644 (3) | 0.0421 (15) | |
O | 0.2763 (6) | −0.0096 (4) | 0.6241 (3) | 0.0698 (15) | |
Cl1 | 0.21963 (17) | 0.36651 (13) | 0.80029 (7) | 0.0415 (4) | |
C11 | 0.2607 (6) | 0.2221 (5) | 0.5456 (3) | 0.0357 (13) | |
C12 | 0.3839 (7) | 0.2075 (6) | 0.5296 (3) | 0.0422 (15) | |
H12 | 0.4722 | 0.2488 | 0.5645 | 0.051* | |
C13 | 0.3818 (7) | 0.1344 (6) | 0.4642 (3) | 0.0474 (16) | |
C14 | 0.2499 (8) | 0.0717 (6) | 0.4144 (3) | 0.0566 (18) | |
H14 | 0.2455 | 0.0219 | 0.3699 | 0.068* | |
C15 | 0.1241 (7) | 0.0807 (6) | 0.4286 (3) | 0.0542 (18) | |
H15 | 0.0356 | 0.0355 | 0.3945 | 0.065* | |
C16 | 0.1295 (7) | 0.1570 (6) | 0.4938 (3) | 0.0438 (15) | |
H16 | 0.0447 | 0.1647 | 0.5029 | 0.053* | |
C17 | 0.5195 (9) | 0.1249 (8) | 0.4472 (4) | 0.089 (3) | |
H17A | 0.5728 | 0.104 | 0.4863 | 0.133* | |
H17B | 0.5778 | 0.203 | 0.4418 | 0.133* | |
H17C | 0.4954 | 0.0616 | 0.4027 | 0.133* | |
C21 | 0.1188 (6) | 0.3677 (6) | 0.6195 (3) | 0.0372 (14) | |
C22 | 0.1344 (7) | 0.4845 (6) | 0.6097 (3) | 0.0463 (16) | |
H22 | 0.2256 | 0.5374 | 0.6104 | 0.056* | |
C23 | 0.0182 (10) | 0.5252 (8) | 0.5988 (3) | 0.066 (2) | |
C24 | −0.1150 (10) | 0.4444 (9) | 0.5965 (4) | 0.080 (3) | |
H24 | −0.1941 | 0.4697 | 0.5887 | 0.096* | |
C25 | −0.1367 (8) | 0.3277 (8) | 0.6052 (4) | 0.071 (2) | |
H25 | −0.2291 | 0.2747 | 0.6025 | 0.085* | |
C26 | −0.0186 (7) | 0.2893 (7) | 0.6183 (3) | 0.0535 (17) | |
H26 | −0.0313 | 0.2115 | 0.6262 | 0.064* | |
C27 | 0.0409 (10) | 0.6552 (8) | 0.5920 (4) | 0.089 (3) | |
H27A | 0.1266 | 0.6856 | 0.5757 | 0.133* | |
H27B | 0.052 | 0.7082 | 0.6387 | 0.133* | |
H27C | −0.0413 | 0.6546 | 0.5574 | 0.133* | |
C31 | 0.4310 (6) | 0.4491 (5) | 0.6561 (3) | 0.0341 (13) | |
C32 | 0.5101 (6) | 0.5047 (5) | 0.7280 (3) | 0.0385 (14) | |
H32 | 0.4813 | 0.4686 | 0.7642 | 0.046* | |
C33 | 0.6308 (7) | 0.6124 (6) | 0.7476 (3) | 0.0463 (15) | |
C34 | 0.6753 (7) | 0.6645 (6) | 0.6934 (4) | 0.0542 (17) | |
H34 | 0.7566 | 0.7366 | 0.7057 | 0.065* | |
C35 | 0.6002 (8) | 0.6104 (6) | 0.6221 (4) | 0.0550 (18) | |
H35 | 0.6319 | 0.6454 | 0.5861 | 0.066* | |
C36 | 0.4771 (7) | 0.5036 (6) | 0.6024 (3) | 0.0485 (16) | |
H36 | 0.4256 | 0.4686 | 0.5537 | 0.058* | |
C37 | 0.7120 (8) | 0.6734 (7) | 0.8274 (3) | 0.071 (2) | |
H37A | 0.6442 | 0.6797 | 0.8556 | 0.107* | |
H37B | 0.7791 | 0.7547 | 0.8322 | 0.107* | |
H37C | 0.764 | 0.6241 | 0.8449 | 0.107* | |
C41 | 0.2706 (6) | −0.0471 (5) | 0.8020 (3) | 0.0345 (13) | |
C42 | 0.1661 (6) | −0.1507 (5) | 0.8071 (3) | 0.0366 (13) | |
H42 | 0.0841 | −0.1434 | 0.8201 | 0.044* | |
C43 | 0.1803 (7) | −0.2671 (5) | 0.7930 (3) | 0.0402 (14) | |
C44 | 0.3018 (7) | −0.2763 (6) | 0.7747 (3) | 0.0436 (15) | |
H44 | 0.3131 | −0.3528 | 0.7654 | 0.052* | |
C45 | 0.4088 (7) | −0.1719 (6) | 0.7698 (3) | 0.0527 (17) | |
H45 | 0.4922 | −0.1786 | 0.7581 | 0.063* | |
C46 | 0.3917 (7) | −0.0588 (6) | 0.7822 (3) | 0.0480 (16) | |
H46 | 0.4621 | 0.0101 | 0.7773 | 0.058* | |
C47 | 0.0628 (7) | −0.3786 (6) | 0.7979 (4) | 0.0587 (18) | |
H47A | −0.0252 | −0.3934 | 0.7622 | 0.088* | |
H47B | 0.0473 | −0.3641 | 0.8458 | 0.088* | |
H47C | 0.091 | −0.4497 | 0.7888 | 0.088* | |
C51 | 0.0875 (6) | 0.0859 (5) | 0.8458 (3) | 0.0343 (13) | |
C52 | 0.0792 (7) | 0.1327 (6) | 0.9149 (3) | 0.0427 (15) | |
H52 | 0.1644 | 0.1774 | 0.9514 | 0.051* | |
C53 | −0.0525 (8) | 0.1151 (6) | 0.9316 (3) | 0.0534 (17) | |
C54 | −0.1772 (7) | 0.0510 (7) | 0.8771 (4) | 0.0580 (18) | |
H54 | −0.2665 | 0.0399 | 0.8872 | 0.07* | |
C55 | −0.1721 (7) | 0.0031 (7) | 0.8079 (4) | 0.0595 (19) | |
H55 | −0.2579 | −0.0419 | 0.7718 | 0.071* | |
C56 | −0.0408 (7) | 0.0209 (6) | 0.7910 (3) | 0.0470 (16) | |
H56 | −0.038 | −0.0101 | 0.7436 | 0.056* | |
C57 | −0.0563 (9) | 0.1705 (9) | 1.0086 (4) | 0.093 (3) | |
H57A | −0.0386 | 0.2575 | 1.0156 | 0.14* | |
H57B | 0.0171 | 0.1593 | 1.0432 | 0.14* | |
H57C | −0.1497 | 0.1298 | 1.0155 | 0.14* | |
C61 | 0.4005 (6) | 0.1886 (5) | 0.9046 (3) | 0.0361 (13) | |
C62 | 0.4921 (6) | 0.3099 (5) | 0.9164 (3) | 0.0401 (14) | |
H62 | 0.4824 | 0.3497 | 0.8795 | 0.048* | |
C63 | 0.5989 (7) | 0.3746 (6) | 0.9819 (3) | 0.0482 (16) | |
C64 | 0.6101 (8) | 0.3128 (7) | 1.0354 (3) | 0.0587 (19) | |
H64 | 0.6786 | 0.3543 | 1.0799 | 0.07* | |
C65 | 0.5227 (9) | 0.1913 (8) | 1.0247 (4) | 0.070 (2) | |
H65 | 0.5344 | 0.1515 | 1.0614 | 0.083* | |
C66 | 0.4173 (7) | 0.1279 (6) | 0.9596 (3) | 0.0501 (16) | |
H66 | 0.3582 | 0.0459 | 0.9526 | 0.06* | |
C67 | 0.6948 (8) | 0.5057 (6) | 0.9941 (4) | 0.071 (2) | |
H67A | 0.7278 | 0.5457 | 1.0454 | 0.107* | |
H67B | 0.6417 | 0.5484 | 0.9697 | 0.107* | |
H67C | 0.7767 | 0.5076 | 0.9749 | 0.107* | |
C1A | 0.836 (2) | 0.307 (2) | 0.7749 (11) | 0.064 (6)* | 0.426 (11) |
H1A1 | 0.9057 | 0.2664 | 0.7796 | 0.077* | 0.426 (11) |
H1A2 | 0.8688 | 0.3719 | 0.7507 | 0.077* | 0.426 (11) |
Cl2A | 0.8275 (11) | 0.3715 (7) | 0.8576 (5) | 0.110 (3)* | 0.426 (11) |
Cl3A | 0.6616 (7) | 0.1950 (8) | 0.7187 (5) | 0.104 (3)* | 0.426 (11) |
C1B | 0.862 (2) | 0.300 (2) | 0.8000 (11) | 0.104 (7)* | 0.574 (11) |
H1B1 | 0.8865 | 0.2272 | 0.801 | 0.125* | 0.574 (11) |
H1B2 | 0.9188 | 0.3473 | 0.7727 | 0.125* | 0.574 (11) |
Cl2B | 0.8990 (8) | 0.3896 (5) | 0.8876 (4) | 0.110 (2)* | 0.574 (11) |
Cl3B | 0.6654 (6) | 0.2538 (7) | 0.7557 (4) | 0.126 (2)* | 0.574 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rh | 0.0329 (3) | 0.0265 (2) | 0.0284 (2) | 0.01179 (19) | 0.00847 (18) | 0.00841 (18) |
P1 | 0.0381 (9) | 0.0309 (8) | 0.0275 (8) | 0.0145 (7) | 0.0082 (6) | 0.0074 (6) |
P2 | 0.0340 (9) | 0.0277 (8) | 0.0302 (8) | 0.0089 (7) | 0.0079 (6) | 0.0083 (6) |
C | 0.061 (4) | 0.037 (4) | 0.039 (3) | 0.024 (3) | 0.018 (3) | 0.016 (3) |
O | 0.112 (4) | 0.054 (3) | 0.061 (3) | 0.048 (3) | 0.035 (3) | 0.012 (3) |
Cl1 | 0.0579 (10) | 0.0357 (8) | 0.0372 (8) | 0.0238 (8) | 0.0179 (7) | 0.0069 (6) |
C11 | 0.048 (4) | 0.034 (3) | 0.030 (3) | 0.017 (3) | 0.010 (3) | 0.014 (3) |
C12 | 0.044 (4) | 0.048 (4) | 0.037 (3) | 0.020 (3) | 0.010 (3) | 0.012 (3) |
C13 | 0.056 (4) | 0.054 (4) | 0.040 (4) | 0.027 (4) | 0.019 (3) | 0.012 (3) |
C14 | 0.073 (5) | 0.056 (4) | 0.034 (4) | 0.025 (4) | 0.009 (3) | −0.002 (3) |
C15 | 0.049 (4) | 0.060 (5) | 0.042 (4) | 0.018 (4) | 0.004 (3) | −0.003 (3) |
C16 | 0.046 (4) | 0.045 (4) | 0.039 (3) | 0.018 (3) | 0.011 (3) | 0.007 (3) |
C17 | 0.080 (6) | 0.119 (8) | 0.068 (5) | 0.049 (6) | 0.030 (4) | −0.006 (5) |
C21 | 0.043 (4) | 0.046 (4) | 0.027 (3) | 0.024 (3) | 0.006 (3) | 0.007 (3) |
C22 | 0.062 (4) | 0.048 (4) | 0.032 (3) | 0.029 (4) | 0.008 (3) | 0.007 (3) |
C23 | 0.089 (6) | 0.083 (6) | 0.040 (4) | 0.060 (6) | 0.006 (4) | 0.011 (4) |
C24 | 0.089 (7) | 0.115 (8) | 0.058 (5) | 0.080 (7) | 0.005 (5) | 0.013 (5) |
C25 | 0.045 (5) | 0.096 (7) | 0.073 (5) | 0.034 (5) | 0.012 (4) | 0.012 (5) |
C26 | 0.053 (5) | 0.057 (4) | 0.054 (4) | 0.024 (4) | 0.014 (3) | 0.015 (3) |
C27 | 0.148 (9) | 0.092 (6) | 0.062 (5) | 0.089 (7) | 0.020 (5) | 0.030 (5) |
C31 | 0.043 (4) | 0.032 (3) | 0.033 (3) | 0.018 (3) | 0.012 (3) | 0.014 (3) |
C32 | 0.036 (4) | 0.036 (3) | 0.041 (3) | 0.010 (3) | 0.009 (3) | 0.011 (3) |
C33 | 0.045 (4) | 0.044 (4) | 0.043 (4) | 0.012 (3) | 0.006 (3) | 0.009 (3) |
C34 | 0.057 (5) | 0.040 (4) | 0.056 (4) | 0.005 (3) | 0.017 (4) | 0.008 (3) |
C35 | 0.072 (5) | 0.038 (4) | 0.060 (4) | 0.011 (4) | 0.036 (4) | 0.020 (3) |
C36 | 0.061 (5) | 0.042 (4) | 0.040 (4) | 0.014 (3) | 0.015 (3) | 0.011 (3) |
C37 | 0.065 (5) | 0.061 (5) | 0.059 (5) | 0.000 (4) | −0.007 (4) | 0.012 (4) |
C41 | 0.038 (4) | 0.033 (3) | 0.030 (3) | 0.013 (3) | 0.001 (2) | 0.009 (2) |
C42 | 0.044 (4) | 0.031 (3) | 0.034 (3) | 0.012 (3) | 0.011 (3) | 0.011 (3) |
C43 | 0.046 (4) | 0.029 (3) | 0.041 (3) | 0.012 (3) | 0.009 (3) | 0.007 (3) |
C44 | 0.055 (4) | 0.035 (4) | 0.044 (4) | 0.022 (3) | 0.009 (3) | 0.012 (3) |
C45 | 0.048 (4) | 0.062 (5) | 0.063 (4) | 0.034 (4) | 0.022 (3) | 0.021 (4) |
C46 | 0.051 (4) | 0.041 (4) | 0.059 (4) | 0.020 (3) | 0.017 (3) | 0.020 (3) |
C47 | 0.062 (5) | 0.036 (4) | 0.084 (5) | 0.018 (4) | 0.022 (4) | 0.025 (4) |
C51 | 0.038 (3) | 0.035 (3) | 0.030 (3) | 0.011 (3) | 0.009 (3) | 0.011 (3) |
C52 | 0.042 (4) | 0.046 (4) | 0.036 (3) | 0.012 (3) | 0.011 (3) | 0.007 (3) |
C53 | 0.055 (5) | 0.061 (5) | 0.046 (4) | 0.017 (4) | 0.025 (3) | 0.012 (3) |
C54 | 0.046 (4) | 0.064 (5) | 0.064 (5) | 0.015 (4) | 0.024 (4) | 0.016 (4) |
C55 | 0.036 (4) | 0.063 (5) | 0.065 (5) | 0.007 (4) | 0.005 (3) | 0.009 (4) |
C56 | 0.044 (4) | 0.045 (4) | 0.043 (4) | 0.010 (3) | 0.009 (3) | 0.004 (3) |
C57 | 0.084 (6) | 0.126 (8) | 0.066 (5) | 0.030 (6) | 0.043 (5) | 0.007 (5) |
C61 | 0.042 (4) | 0.038 (3) | 0.030 (3) | 0.017 (3) | 0.007 (3) | 0.009 (3) |
C62 | 0.036 (4) | 0.044 (4) | 0.033 (3) | 0.008 (3) | 0.006 (3) | 0.006 (3) |
C63 | 0.038 (4) | 0.055 (4) | 0.037 (4) | 0.008 (3) | 0.004 (3) | −0.001 (3) |
C64 | 0.060 (5) | 0.065 (5) | 0.037 (4) | 0.018 (4) | −0.003 (3) | 0.002 (4) |
C65 | 0.086 (6) | 0.079 (6) | 0.040 (4) | 0.033 (5) | −0.002 (4) | 0.019 (4) |
C66 | 0.057 (4) | 0.039 (4) | 0.048 (4) | 0.012 (3) | 0.003 (3) | 0.015 (3) |
C67 | 0.065 (5) | 0.059 (5) | 0.058 (5) | −0.003 (4) | 0.009 (4) | −0.006 (4) |
Rh—C | 1.792 (6) | C37—H37C | 0.96 |
Rh—P1 | 2.3231 (16) | C41—C42 | 1.373 (8) |
Rh—P2 | 2.3266 (16) | C41—C46 | 1.381 (8) |
Rh—Cl1 | 2.3659 (15) | C42—C43 | 1.403 (7) |
P1—C21 | 1.821 (6) | C42—H42 | 0.93 |
P1—C31 | 1.827 (6) | C43—C44 | 1.363 (8) |
P1—C11 | 1.829 (5) | C43—C47 | 1.500 (8) |
P2—C61 | 1.828 (6) | C44—C45 | 1.391 (9) |
P2—C51 | 1.831 (6) | C44—H44 | 0.93 |
P2—C41 | 1.841 (5) | C45—C46 | 1.377 (8) |
C—O | 1.156 (6) | C45—H45 | 0.93 |
C11—C12 | 1.385 (7) | C46—H46 | 0.93 |
C11—C16 | 1.386 (8) | C47—H47A | 0.96 |
C12—C13 | 1.380 (7) | C47—H47B | 0.96 |
C12—H12 | 0.93 | C47—H47C | 0.96 |
C13—C14 | 1.371 (9) | C51—C52 | 1.373 (7) |
C13—C17 | 1.514 (9) | C51—C56 | 1.395 (8) |
C14—C15 | 1.374 (8) | C52—C53 | 1.384 (8) |
C14—H14 | 0.93 | C52—H52 | 0.93 |
C15—C16 | 1.385 (7) | C53—C54 | 1.369 (9) |
C15—H15 | 0.93 | C53—C57 | 1.520 (8) |
C16—H16 | 0.93 | C54—C55 | 1.367 (8) |
C17—H17A | 0.96 | C54—H54 | 0.93 |
C17—H17B | 0.96 | C55—C56 | 1.382 (8) |
C17—H17C | 0.96 | C55—H55 | 0.93 |
C21—C22 | 1.387 (8) | C56—H56 | 0.93 |
C21—C26 | 1.395 (8) | C57—H57A | 0.96 |
C22—C23 | 1.392 (9) | C57—H57B | 0.96 |
C22—H22 | 0.93 | C57—H57C | 0.96 |
C23—C24 | 1.368 (11) | C61—C62 | 1.384 (8) |
C23—C27 | 1.509 (10) | C61—C66 | 1.402 (8) |
C24—C25 | 1.369 (11) | C62—C63 | 1.399 (8) |
C24—H24 | 0.93 | C62—H62 | 0.93 |
C25—C26 | 1.395 (9) | C63—C64 | 1.380 (9) |
C25—H25 | 0.93 | C63—C67 | 1.489 (9) |
C26—H26 | 0.93 | C64—C65 | 1.378 (10) |
C27—H27A | 0.96 | C64—H64 | 0.93 |
C27—H27B | 0.96 | C65—C66 | 1.386 (9) |
C27—H27C | 0.96 | C65—H65 | 0.93 |
C31—C32 | 1.385 (7) | C66—H66 | 0.93 |
C31—C36 | 1.395 (7) | C67—H67A | 0.96 |
C32—C33 | 1.383 (8) | C67—H67B | 0.96 |
C32—H32 | 0.93 | C67—H67C | 0.96 |
C33—C34 | 1.386 (8) | C1A—Cl2A | 1.66 (2) |
C33—C37 | 1.521 (8) | C1A—Cl3A | 1.82 (2) |
C34—C35 | 1.363 (9) | C1A—H1A1 | 0.97 |
C34—H34 | 0.93 | C1A—H1A2 | 0.97 |
C35—C36 | 1.391 (9) | C1B—Cl2B | 1.72 (2) |
C35—H35 | 0.93 | C1B—Cl3B | 1.86 (2) |
C36—H36 | 0.93 | C1B—H1B1 | 0.97 |
C37—H37A | 0.96 | C1B—H1B2 | 0.97 |
C37—H37B | 0.96 | ||
C—Rh—P1 | 90.40 (18) | C33—C37—H37C | 109.5 |
C—Rh—P2 | 92.62 (18) | H37A—C37—H37C | 109.5 |
P1—Rh—P2 | 176.88 (6) | H37B—C37—H37C | 109.5 |
C—Rh—Cl1 | 174.6 (2) | C42—C41—C46 | 118.9 (5) |
P1—Rh—Cl1 | 88.98 (5) | C42—C41—P2 | 123.4 (4) |
P2—Rh—Cl1 | 88.08 (5) | C46—C41—P2 | 117.7 (4) |
C21—P1—C31 | 104.6 (3) | C41—C42—C43 | 121.4 (5) |
C21—P1—C11 | 104.8 (2) | C41—C42—H42 | 119.3 |
C31—P1—C11 | 103.7 (3) | C43—C42—H42 | 119.3 |
C21—P1—Rh | 113.12 (19) | C44—C43—C42 | 118.8 (6) |
C31—P1—Rh | 114.15 (18) | C44—C43—C47 | 121.3 (5) |
C11—P1—Rh | 115.27 (18) | C42—C43—C47 | 119.9 (5) |
C61—P2—C51 | 105.2 (2) | C43—C44—C45 | 120.4 (5) |
C61—P2—C41 | 101.2 (2) | C43—C44—H44 | 119.8 |
C51—P2—C41 | 104.5 (3) | C45—C44—H44 | 119.8 |
C61—P2—Rh | 117.1 (2) | C46—C45—C44 | 120.1 (6) |
C51—P2—Rh | 109.98 (17) | C46—C45—H45 | 119.9 |
C41—P2—Rh | 117.47 (18) | C44—C45—H45 | 119.9 |
O—C—Rh | 176.3 (6) | C45—C46—C41 | 120.4 (6) |
C12—C11—C16 | 117.7 (5) | C45—C46—H46 | 119.8 |
C12—C11—P1 | 121.1 (4) | C41—C46—H46 | 119.8 |
C16—C11—P1 | 120.9 (4) | C43—C47—H47A | 109.5 |
C13—C12—C11 | 123.0 (6) | C43—C47—H47B | 109.5 |
C13—C12—H12 | 118.5 | H47A—C47—H47B | 109.5 |
C11—C12—H12 | 118.5 | C43—C47—H47C | 109.5 |
C14—C13—C12 | 117.4 (6) | H47A—C47—H47C | 109.5 |
C14—C13—C17 | 120.9 (6) | H47B—C47—H47C | 109.5 |
C12—C13—C17 | 121.7 (6) | C52—C51—C56 | 118.7 (5) |
C13—C14—C15 | 121.7 (6) | C52—C51—P2 | 124.0 (4) |
C13—C14—H14 | 119.2 | C56—C51—P2 | 117.2 (4) |
C15—C14—H14 | 119.2 | C51—C52—C53 | 121.9 (6) |
C14—C15—C16 | 119.8 (6) | C51—C52—H52 | 119.1 |
C14—C15—H15 | 120.1 | C53—C52—H52 | 119.1 |
C16—C15—H15 | 120.1 | C54—C53—C52 | 118.5 (6) |
C15—C16—C11 | 120.3 (6) | C54—C53—C57 | 121.5 (6) |
C15—C16—H16 | 119.8 | C52—C53—C57 | 120.0 (6) |
C11—C16—H16 | 119.8 | C55—C54—C53 | 120.8 (6) |
C13—C17—H17A | 109.5 | C55—C54—H54 | 119.6 |
C13—C17—H17B | 109.5 | C53—C54—H54 | 119.6 |
H17A—C17—H17B | 109.5 | C54—C55—C56 | 120.7 (6) |
C13—C17—H17C | 109.5 | C54—C55—H55 | 119.6 |
H17A—C17—H17C | 109.5 | C56—C55—H55 | 119.6 |
H17B—C17—H17C | 109.5 | C55—C56—C51 | 119.3 (6) |
C22—C21—C26 | 118.3 (6) | C55—C56—H56 | 120.3 |
C22—C21—P1 | 123.8 (5) | C51—C56—H56 | 120.3 |
C26—C21—P1 | 117.8 (5) | C53—C57—H57A | 109.5 |
C21—C22—C23 | 122.2 (7) | C53—C57—H57B | 109.5 |
C21—C22—H22 | 118.9 | H57A—C57—H57B | 109.5 |
C23—C22—H22 | 118.9 | C53—C57—H57C | 109.5 |
C24—C23—C22 | 117.5 (7) | H57A—C57—H57C | 109.5 |
C24—C23—C27 | 121.9 (7) | H57B—C57—H57C | 109.5 |
C22—C23—C27 | 120.6 (8) | C62—C61—C66 | 118.8 (5) |
C23—C24—C25 | 122.7 (7) | C62—C61—P2 | 121.3 (4) |
C23—C24—H24 | 118.6 | C66—C61—P2 | 119.9 (5) |
C25—C24—H24 | 118.6 | C61—C62—C63 | 122.2 (6) |
C24—C25—C26 | 119.3 (8) | C61—C62—H62 | 118.9 |
C24—C25—H25 | 120.4 | C63—C62—H62 | 118.9 |
C26—C25—H25 | 120.4 | C64—C63—C62 | 117.4 (6) |
C25—C26—C21 | 120.0 (7) | C64—C63—C67 | 121.2 (6) |
C25—C26—H26 | 120 | C62—C63—C67 | 121.4 (6) |
C21—C26—H26 | 120 | C65—C64—C63 | 121.7 (6) |
C23—C27—H27A | 109.5 | C65—C64—H64 | 119.1 |
C23—C27—H27B | 109.5 | C63—C64—H64 | 119.1 |
H27A—C27—H27B | 109.5 | C64—C65—C66 | 120.5 (6) |
C23—C27—H27C | 109.5 | C64—C65—H65 | 119.8 |
H27A—C27—H27C | 109.5 | C66—C65—H65 | 119.8 |
H27B—C27—H27C | 109.5 | C65—C66—C61 | 119.3 (6) |
C32—C31—C36 | 118.3 (6) | C65—C66—H66 | 120.3 |
C32—C31—P1 | 119.0 (4) | C61—C66—H66 | 120.3 |
C36—C31—P1 | 122.7 (5) | C63—C67—H67A | 109.5 |
C33—C32—C31 | 121.9 (5) | C63—C67—H67B | 109.5 |
C33—C32—H32 | 119.1 | H67A—C67—H67B | 109.5 |
C31—C32—H32 | 119.1 | C63—C67—H67C | 109.5 |
C32—C33—C34 | 118.9 (6) | H67A—C67—H67C | 109.5 |
C32—C33—C37 | 120.4 (6) | H67B—C67—H67C | 109.5 |
C34—C33—C37 | 120.7 (6) | Cl2A—C1A—Cl3A | 112.5 (12) |
C35—C34—C33 | 120.2 (6) | Cl2A—C1A—H1A1 | 109.1 |
C35—C34—H34 | 119.9 | Cl3A—C1A—H1A1 | 109.1 |
C33—C34—H34 | 119.9 | Cl2A—C1A—H1A2 | 109.1 |
C34—C35—C36 | 121.0 (6) | Cl3A—C1A—H1A2 | 109.1 |
C34—C35—H35 | 119.5 | H1A1—C1A—H1A2 | 107.8 |
C36—C35—H35 | 119.5 | Cl2B—C1B—Cl3B | 108.8 (11) |
C35—C36—C31 | 119.7 (6) | Cl2B—C1B—H1B1 | 109.9 |
C35—C36—H36 | 120.1 | Cl3B—C1B—H1B1 | 109.9 |
C31—C36—H36 | 120.1 | Cl2B—C1B—H1B2 | 109.9 |
C33—C37—H37A | 109.5 | Cl3B—C1B—H1B2 | 109.9 |
C33—C37—H37B | 109.5 | H1B1—C1B—H1B2 | 108.3 |
H37A—C37—H37B | 109.5 | ||
C11—P2—Rh—C | −6.3 (3) | C41—P2—Rh—C | 0.6 (3) |
C21—P2—Rh—C | −132.7 (3) | C51—P2—Rh—C | −118.8 (3) |
C31—P2—Rh—C | 117.1 (3) | C61—P2—Rh—C | 121.3 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
C32—H32···Cl1 | 0.93 | 2.81 | 3.543 (6) | 137 |
C67—H67C···Cl2A | 0.96 | 2.75 | 3.505 (10) | 137 |
C67—H67C···Cl2B | 0.96 | 2.69 | 3.547 (9) | 149 |
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