Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802010838/cv6110sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802010838/cv6110Isup2.hkl |
CCDC reference: 189875
Data collection: TEXSAN (Molecular Structure Corporation, 1990); cell refinement: TEXSAN; data reduction: TEXSAN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Siemens, 1993); software used to prepare material for publication: SHELXTL93 (Sheldrick, 1993).
[Re(C25H22P2)3][ReO4] | Dx = 1.622 Mg m−3 |
Mr = 1589.50 | Mo Kα radiation, λ = 0.71069 Å |
Orthorhombic, Pbca | Cell parameters from 25 reflections |
a = 17.805 (4) Å | θ = 3.5–5.9° |
b = 37.831 (14) Å | µ = 3.91 mm−1 |
c = 19.3318 (18) Å | T = 293 K |
V = 13022 (6) Å3 | Irregular cut block, yellow |
Z = 8 | 0.3 × 0.3 × 0.2 mm |
F(000) = 6304 |
Rigaku AFC-5S diffractometer | Rint = 0.000 |
Radiation source: normal-focus sealed tube | θmax = 20.0°, θmin = 2.2° |
Graphite monochromator | h = −17→0 |
2θ–ω scans | k = 0→36 |
5937 measured reflections | l = 0→16 |
5937 independent reflections | 3 standard reflections every 150 reflections |
4208 reflections with I > 2σ(I) | intensity decay: none |
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)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.115 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.11 | w = 1/[σ2(Fo2) + 156.3064P] where P = (Fo2 + 2Fc2)/3 |
5937 reflections | (Δ/σ)max = 0.001 |
305 parameters | Δρmax = 0.96 e Å−3 |
12 restraints | Δρmin = −0.96 e Å−3 |
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. Psi scans were collected but showed no significant absorption, so an absorption correction was not applied. The carbon atoms of the phenyl rings were refined isotropically as rigid groups in order to improve the data to parameter ratio and because One phenyl ring of a [bis(diphenylphosphino)methane] ligand was found to be disordered. Attempted anisotropic refinement of the two components of the disordered ring was not stable. For this ring, when only one orientation was included, the ipsocarbon atom had a relatively normal displacement parameter; however, the displacement parameters increased as one approached the para carbon atom. The carbon atoms in the 2 and 6 positions had very similar displacement parameters as did the carbon atoms in the 3 and 5 positions. This ring was modeled with two as being comprised of two rigid body phenyl rings whose populations were refined to ca 49:51. When all the carbon atoms of the phenyl rings except for those in the disordered pair were refined anisotropically, the final R was 0.0405 compared to 0.0455 for the isotropic refinement. Under these conditions, one of the carbon atoms showed a high distortion, so the isotropic phenyl ring refinement was chosed as the best. The two oxygen atoms O(3) and O(4) of the perrhenate ion also showed larger displacement ellipses that O(1) and O(2), but attempts to resolve two independent perrhenate ion orientations were not successful. 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 | Occ. (<1) | |
Re1 | 0.14951 (3) | 0.629945 (13) | 0.97189 (3) | 0.02574 (18) | |
P1 | 0.26632 (18) | 0.62843 (9) | 0.90844 (17) | 0.0300 (9) | |
P2 | 0.24524 (18) | 0.66740 (9) | 1.02858 (19) | 0.0321 (9) | |
P3 | 0.18200 (18) | 0.57679 (8) | 1.03350 (19) | 0.0317 (9) | |
P4 | 0.09041 (19) | 0.57951 (9) | 0.91793 (19) | 0.0331 (9) | |
P5 | 0.03256 (18) | 0.64769 (9) | 1.0308 (2) | 0.0314 (9) | |
P6 | 0.07606 (19) | 0.67108 (9) | 0.90214 (18) | 0.0303 (9) | |
C1 | 0.3229 (6) | 0.6496 (3) | 0.9771 (7) | 0.033 (3) | |
H1A | 0.3527 | 0.6326 | 1.0028 | 0.040* | |
H1B | 0.3552 | 0.6681 | 0.9591 | 0.040* | |
C2 | 0.1368 (7) | 0.5461 (3) | 0.9729 (7) | 0.041 (4) | |
H2A | 0.1010 | 0.5307 | 0.9957 | 0.050* | |
H2B | 0.1730 | 0.5321 | 0.9474 | 0.050* | |
C3 | −0.0110 (7) | 0.6619 (3) | 0.9498 (6) | 0.035 (4) | |
H3A | −0.0417 | 0.6829 | 0.9557 | 0.042* | |
H3B | −0.0405 | 0.6433 | 0.9284 | 0.042* | |
C111 | 0.3248 (4) | 0.58936 (18) | 0.8873 (4) | 0.032 (3)* | |
C112 | 0.4000 (4) | 0.58882 (19) | 0.9067 (4) | 0.034 (3)* | |
H11A | 0.4198 | 0.6073 | 0.9326 | 0.040* | |
C113 | 0.4455 (3) | 0.5607 (2) | 0.8873 (5) | 0.052 (4)* | |
H11B | 0.4958 | 0.5603 | 0.9003 | 0.062* | |
C114 | 0.4158 (5) | 0.53304 (19) | 0.8485 (5) | 0.059 (4)* | |
H11C | 0.4463 | 0.5142 | 0.8356 | 0.070* | |
C115 | 0.3406 (5) | 0.53358 (19) | 0.8292 (4) | 0.060 (4)* | |
H11D | 0.3208 | 0.5151 | 0.8032 | 0.072* | |
C116 | 0.2951 (3) | 0.5617 (2) | 0.8486 (4) | 0.041 (4)* | |
H11E | 0.2448 | 0.5621 | 0.8356 | 0.049* | |
C121 | 0.2850 (5) | 0.6549 (2) | 0.8290 (4) | 0.038 (4)* | |
C122 | 0.3031 (5) | 0.6905 (2) | 0.8344 (4) | 0.062 (5)* | |
H12A | 0.3076 | 0.7010 | 0.8777 | 0.074* | |
C123 | 0.3143 (5) | 0.71051 (18) | 0.7750 (5) | 0.068 (5)* | |
H12B | 0.3264 | 0.7344 | 0.7785 | 0.081* | |
C124 | 0.3075 (5) | 0.6949 (2) | 0.7102 (4) | 0.063 (5)* | |
H12C | 0.3151 | 0.7083 | 0.6704 | 0.075* | |
C125 | 0.2895 (5) | 0.6592 (2) | 0.7048 (4) | 0.058 (5)* | |
H12D | 0.2849 | 0.6488 | 0.6615 | 0.069* | |
C126 | 0.2782 (5) | 0.63923 (17) | 0.7642 (5) | 0.047 (4)* | |
H12E | 0.2661 | 0.6154 | 0.7607 | 0.056* | |
C211 | 0.2507 (5) | 0.71622 (15) | 1.0240 (5) | 0.036 (3)* | |
C212 | 0.1892 (4) | 0.7348 (2) | 1.0494 (4) | 0.044 (4)* | |
H21A | 0.1474 | 0.7226 | 1.0658 | 0.053* | |
C213 | 0.1900 (4) | 0.7715 (2) | 1.0503 (5) | 0.058 (4)* | |
H21B | 0.1489 | 0.7839 | 1.0673 | 0.069* | |
C214 | 0.2524 (5) | 0.78970 (15) | 1.0259 (5) | 0.050 (4)* | |
H21C | 0.2530 | 0.8143 | 1.0265 | 0.060* | |
C215 | 0.3139 (4) | 0.7712 (2) | 1.0005 (5) | 0.055 (4)* | |
H21D | 0.3557 | 0.7834 | 0.9841 | 0.065* | |
C216 | 0.3131 (4) | 0.7344 (2) | 0.9995 (4) | 0.041 (4)* | |
H21E | 0.3542 | 0.7220 | 0.9825 | 0.049* | |
C221 | 0.2853 (5) | 0.6666 (2) | 1.1173 (4) | 0.037 (4)* | |
C222 | 0.3603 (5) | 0.6585 (2) | 1.1293 (4) | 0.048 (4)* | |
H22A | 0.3911 | 0.6519 | 1.0927 | 0.057* | |
C223 | 0.3892 (4) | 0.6601 (2) | 1.1960 (5) | 0.066 (5)* | |
H22B | 0.4393 | 0.6546 | 1.2041 | 0.079* | |
C224 | 0.3430 (6) | 0.6699 (3) | 1.2508 (4) | 0.076 (5)* | |
H22C | 0.3624 | 0.6711 | 1.2954 | 0.091* | |
C225 | 0.2681 (6) | 0.6781 (2) | 1.2388 (4) | 0.074 (5)* | |
H22D | 0.2372 | 0.6847 | 1.2754 | 0.089* | |
C226 | 0.2392 (4) | 0.6765 (2) | 1.1720 (5) | 0.062 (5)* | |
H22E | 0.1890 | 0.6820 | 1.1640 | 0.075* | |
C311 | 0.2768 (4) | 0.5572 (2) | 1.0467 (5) | 0.037 (4)* | |
C312 | 0.3252 (5) | 0.57519 (19) | 1.0906 (4) | 0.050 (4)* | |
H31A | 0.3095 | 0.5958 | 1.1123 | 0.060* | |
C313 | 0.3973 (5) | 0.5623 (2) | 1.1022 (4) | 0.065 (5)* | |
H31B | 0.4297 | 0.5744 | 1.1316 | 0.078* | |
C314 | 0.4209 (4) | 0.5315 (2) | 1.0698 (5) | 0.067 (5)* | |
H31C | 0.4691 | 0.5229 | 1.0776 | 0.080* | |
C315 | 0.3724 (5) | 0.51343 (19) | 1.0259 (5) | 0.058 (4)* | |
H31D | 0.3881 | 0.4928 | 1.0042 | 0.070* | |
C316 | 0.3003 (4) | 0.5263 (2) | 1.0143 (4) | 0.043 (4)* | |
H31E | 0.2679 | 0.5142 | 0.9849 | 0.052* | |
C321 | 0.1461 (5) | 0.5669 (2) | 1.1203 (4) | 0.038 (4)* | |
C322 | 0.1097 (5) | 0.5355 (2) | 1.1370 (4) | 0.052 (4)* | |
H32A | 0.1010 | 0.5187 | 1.1029 | 0.063* | |
C323 | 0.0864 (5) | 0.5294 (2) | 1.2045 (5) | 0.067 (5)* | |
H32B | 0.0621 | 0.5084 | 1.2157 | 0.080* | |
C324 | 0.0994 (5) | 0.5546 (3) | 1.2554 (4) | 0.064 (5)* | |
H32C | 0.0837 | 0.5505 | 1.3006 | 0.077* | |
C325 | 0.1357 (5) | 0.5860 (2) | 1.2387 (4) | 0.058 (4)* | |
H32D | 0.1444 | 0.6029 | 1.2727 | 0.070* | |
C326 | 0.1591 (5) | 0.59216 (18) | 1.1711 (5) | 0.049 (4)* | |
H32E | 0.1834 | 0.6132 | 1.1600 | 0.058* | |
C411 | 0.1067 (5) | 0.5626 (2) | 0.8298 (3) | 0.034 (3)* | |
C412 | 0.1039 (5) | 0.5264 (2) | 0.8183 (4) | 0.056 (4)* | |
H41A | 0.0920 | 0.5111 | 0.8545 | 0.067* | |
C413 | 0.1188 (5) | 0.51291 (16) | 0.7529 (5) | 0.069 (5)* | |
H41B | 0.1169 | 0.4887 | 0.7452 | 0.083* | |
C414 | 0.1366 (5) | 0.5357 (2) | 0.6989 (4) | 0.057 (4)* | |
H41C | 0.1466 | 0.5267 | 0.6551 | 0.069* | |
C415 | 0.1395 (5) | 0.5719 (2) | 0.7104 (4) | 0.050 (4)* | |
H41D | 0.1514 | 0.5872 | 0.6743 | 0.060* | |
C416 | 0.1245 (5) | 0.58540 (16) | 0.7758 (4) | 0.043 (4)* | |
H41E | 0.1264 | 0.6097 | 0.7835 | 0.052* | |
C421 | −0.0109 (4) | 0.5674 (2) | 0.9225 (5) | 0.038 (4)* | |
C422 | −0.0568 (5) | 0.5724 (2) | 0.8652 (4) | 0.045 (4)* | |
H42A | −0.0364 | 0.5804 | 0.8238 | 0.054* | |
C423 | −0.1333 (5) | 0.5655 (2) | 0.8697 (4) | 0.068 (5)* | |
H42B | −0.1641 | 0.5688 | 0.8314 | 0.082* | |
C424 | −0.1639 (4) | 0.5535 (3) | 0.9316 (5) | 0.078 (5)* | |
H42C | −0.2151 | 0.5488 | 0.9347 | 0.093* | |
C425 | −0.1179 (5) | 0.5485 (2) | 0.9889 (4) | 0.058 (4)* | |
H42D | −0.1384 | 0.5405 | 1.0303 | 0.070* | |
C426 | −0.0415 (5) | 0.5554 (2) | 0.9843 (4) | 0.046 (4)* | |
H42E | −0.0107 | 0.5521 | 1.0227 | 0.055* | |
C511 | −0.0444 (4) | 0.6235 (2) | 1.0743 (4) | 0.035 (3)* | |
C512 | −0.0309 (4) | 0.6010 (2) | 1.1298 (5) | 0.047 (4)* | |
H51A | 0.0182 | 0.5960 | 1.1431 | 0.056* | |
C513 | −0.0907 (6) | 0.5861 (2) | 1.1656 (4) | 0.070 (5)* | |
H51B | −0.0817 | 0.5710 | 1.2027 | 0.084* | |
C514 | −0.1641 (5) | 0.5936 (3) | 1.1458 (5) | 0.074 (5)* | |
H51C | −0.2041 | 0.5836 | 1.1698 | 0.089* | |
C515 | −0.1776 (4) | 0.6161 (3) | 1.0903 (5) | 0.067 (5)* | |
H51D | −0.2267 | 0.6211 | 1.0771 | 0.080* | |
C516 | −0.1178 (5) | 0.6311 (2) | 1.0546 (4) | 0.044 (4)* | |
H51E | −0.1268 | 0.6461 | 1.0175 | 0.053* | |
C521 | 0.0262 (5) | 0.6858 (2) | 1.0905 (4) | 0.036 (4)* | |
C522 | 0.0449 (5) | 0.68009 (19) | 1.1594 (5) | 0.048 (4)* | |
H52A | 0.0607 | 0.6578 | 1.1737 | 0.058* | |
C523 | 0.0399 (5) | 0.7076 (3) | 1.2068 (4) | 0.062 (5)* | |
H52B | 0.0524 | 0.7037 | 1.2529 | 0.075* | |
C524 | 0.0163 (5) | 0.7409 (2) | 1.1854 (5) | 0.073 (5)* | |
H52C | 0.0130 | 0.7593 | 1.2171 | 0.087* | |
C525 | −0.0023 (5) | 0.74661 (18) | 1.1165 (5) | 0.070 (5)* | |
H52D | −0.0181 | 0.7689 | 1.1021 | 0.084* | |
C526 | 0.0026 (5) | 0.7191 (2) | 1.0690 (4) | 0.051 (4)* | |
H52E | −0.0099 | 0.7230 | 1.0229 | 0.061* | |
C601 | 0.0897 (12) | 0.7209 (4) | 0.8987 (12) | 0.022 (9)* | 0.48 (3) |
C602 | 0.0268 (12) | 0.7425 (5) | 0.9039 (12) | 0.047 (10)* | 0.48 (3) |
H60A | −0.0200 | 0.7327 | 0.9127 | 0.057* | 0.48 (3) |
C603 | 0.0341 (14) | 0.7789 (5) | 0.8959 (12) | 0.049 (11)* | 0.48 (3) |
H60B | −0.0080 | 0.7934 | 0.8994 | 0.059* | 0.48 (3) |
C604 | 0.1042 (16) | 0.7936 (4) | 0.8827 (12) | 0.062 (12)* | 0.48 (3) |
H60C | 0.1090 | 0.8179 | 0.8774 | 0.074* | 0.48 (3) |
C605 | 0.1670 (12) | 0.7719 (5) | 0.8775 (12) | 0.056 (11)* | 0.48 (3) |
H60D | 0.2139 | 0.7818 | 0.8687 | 0.067* | 0.48 (3) |
C606 | 0.1598 (11) | 0.7356 (5) | 0.8855 (12) | 0.031 (8)* | 0.48 (3) |
H60E | 0.2018 | 0.7211 | 0.8821 | 0.038* | 0.48 (3) |
C611 | 0.0672 (12) | 0.7186 (3) | 0.8960 (12) | 0.037 (10)* | 0.52 (3) |
C612 | −0.0031 (11) | 0.7339 (5) | 0.8868 (12) | 0.050 (9)* | 0.52 (3) |
H61A | −0.0456 | 0.7197 | 0.8839 | 0.060* | 0.52 (3) |
C613 | −0.0098 (12) | 0.7704 (5) | 0.8819 (11) | 0.061 (11)* | 0.52 (3) |
H61B | −0.0568 | 0.7806 | 0.8757 | 0.073* | 0.52 (3) |
C614 | 0.0538 (15) | 0.7916 (4) | 0.8862 (11) | 0.051 (11)* | 0.52 (3) |
H61C | 0.0493 | 0.8160 | 0.8829 | 0.061* | 0.52 (3) |
C615 | 0.1241 (13) | 0.7763 (4) | 0.8954 (12) | 0.057 (10)* | 0.52 (3) |
H61D | 0.1666 | 0.7905 | 0.8983 | 0.069* | 0.52 (3) |
C616 | 0.1308 (11) | 0.7398 (5) | 0.9003 (12) | 0.039 (8)* | 0.52 (3) |
H61E | 0.1778 | 0.7295 | 0.9064 | 0.047* | 0.52 (3) |
C621 | 0.0535 (7) | 0.6651 (3) | 0.8098 (7) | 0.033 (3)* | |
C622 | 0.1070 (8) | 0.6759 (3) | 0.7622 (7) | 0.044 (4)* | |
H62A | 0.1508 | 0.6870 | 0.7770 | 0.053* | |
C623 | 0.0948 (8) | 0.6701 (3) | 0.6926 (8) | 0.051 (4)* | |
H62B | 0.1318 | 0.6761 | 0.6607 | 0.061* | |
C624 | 0.0298 (8) | 0.6558 (4) | 0.6703 (8) | 0.060 (5)* | |
H62C | 0.0217 | 0.6532 | 0.6230 | 0.071* | |
C625 | −0.0247 (9) | 0.6450 (4) | 0.7160 (8) | 0.065 (5)* | |
H62D | −0.0688 | 0.6345 | 0.7004 | 0.078* | |
C626 | −0.0119 (8) | 0.6503 (4) | 0.7871 (8) | 0.051 (4)* | |
H62E | −0.0484 | 0.6437 | 0.8190 | 0.061* | |
Re2 | 0.59788 (4) | 0.612517 (19) | 1.02478 (4) | 0.0723 (3) | |
O1 | 0.5127 (6) | 0.6326 (4) | 1.0141 (7) | 0.105 (4) | |
O2 | 0.6341 (8) | 0.6231 (5) | 1.1003 (7) | 0.142 (6) | |
O3 | 0.6611 (8) | 0.6262 (6) | 0.9661 (9) | 0.196 (9) | |
O4 | 0.5896 (10) | 0.5711 (4) | 1.0192 (17) | 0.286 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Re1 | 0.0274 (3) | 0.0258 (3) | 0.0240 (3) | 0.0002 (3) | −0.0006 (3) | −0.0020 (3) |
P1 | 0.031 (2) | 0.034 (2) | 0.025 (2) | −0.0001 (18) | 0.0017 (17) | −0.0019 (18) |
P2 | 0.029 (2) | 0.037 (2) | 0.030 (2) | −0.0011 (17) | −0.0014 (19) | −0.003 (2) |
P3 | 0.033 (2) | 0.0290 (19) | 0.033 (2) | 0.0059 (16) | 0.0006 (19) | −0.0031 (19) |
P4 | 0.036 (2) | 0.030 (2) | 0.033 (2) | −0.0012 (17) | −0.0008 (19) | −0.0001 (18) |
P5 | 0.030 (2) | 0.0316 (19) | 0.033 (2) | 0.0004 (16) | 0.0004 (19) | −0.0033 (19) |
P6 | 0.033 (2) | 0.032 (2) | 0.026 (2) | 0.0034 (17) | 0.0005 (18) | −0.0028 (18) |
C1 | 0.027 (7) | 0.039 (8) | 0.033 (9) | 0.006 (6) | −0.002 (7) | −0.005 (7) |
C2 | 0.054 (9) | 0.031 (8) | 0.039 (9) | −0.006 (7) | 0.002 (8) | −0.002 (8) |
C3 | 0.035 (8) | 0.033 (8) | 0.036 (9) | 0.010 (7) | −0.003 (7) | −0.013 (7) |
Re2 | 0.0653 (5) | 0.0693 (5) | 0.0824 (6) | −0.0034 (4) | −0.0183 (5) | −0.0109 (5) |
O1 | 0.066 (8) | 0.132 (11) | 0.117 (11) | 0.028 (8) | −0.038 (8) | −0.024 (10) |
O2 | 0.123 (12) | 0.220 (17) | 0.083 (10) | 0.056 (12) | −0.017 (9) | 0.007 (11) |
O3 | 0.081 (11) | 0.37 (3) | 0.134 (14) | 0.069 (15) | 0.018 (11) | 0.038 (17) |
O4 | 0.138 (15) | 0.069 (11) | 0.65 (5) | 0.015 (11) | −0.06 (2) | −0.051 (19) |
Re1—P3 | 2.408 (3) | C322—H32A | 0.9300 |
Re1—P4 | 2.416 (3) | C323—C324 | 1.3900 |
Re1—P1 | 2.415 (3) | C323—H32B | 0.9300 |
Re1—P6 | 2.439 (3) | C324—C325 | 1.3900 |
Re1—P5 | 2.466 (3) | C324—H32C | 0.9300 |
Re1—P2 | 2.473 (3) | C325—C326 | 1.3900 |
P1—C111 | 1.853 (7) | C325—H32D | 0.9300 |
P1—C121 | 1.862 (7) | C326—H32E | 0.9300 |
P1—C1 | 1.850 (12) | C411—C412 | 1.3900 |
P2—C1 | 1.831 (12) | C411—C416 | 1.3900 |
P2—C211 | 1.852 (7) | C412—C413 | 1.3900 |
P2—C221 | 1.858 (8) | C412—H41A | 0.9300 |
P3—C321 | 1.834 (8) | C413—C414 | 1.3900 |
P3—C2 | 1.835 (13) | C413—H41B | 0.9300 |
P3—C311 | 1.861 (7) | C414—C415 | 1.3900 |
P4—C411 | 1.842 (7) | C414—H41C | 0.9300 |
P4—C2 | 1.846 (13) | C415—C416 | 1.3900 |
P4—C421 | 1.863 (7) | C415—H41D | 0.9300 |
P5—C3 | 1.829 (12) | C416—H41E | 0.9300 |
P5—C511 | 1.851 (7) | C421—C422 | 1.3900 |
P5—C521 | 1.851 (7) | C421—C426 | 1.3900 |
P6—C611 | 1.807 (14) | C422—C423 | 1.3900 |
P6—C3 | 1.836 (13) | C422—H42A | 0.9300 |
P6—C621 | 1.843 (13) | C423—C424 | 1.3900 |
P6—C601 | 1.901 (15) | C423—H42B | 0.9300 |
C1—H1A | 0.9700 | C424—C425 | 1.3900 |
C1—H1B | 0.9700 | C424—H42C | 0.9300 |
C2—H2A | 0.9700 | C425—C426 | 1.3900 |
C2—H2B | 0.9700 | C425—H42D | 0.9300 |
C3—H3A | 0.9700 | C426—H42E | 0.9300 |
C3—H3B | 0.9700 | C511—C512 | 1.3900 |
C111—C112 | 1.3900 | C511—C516 | 1.3900 |
C111—C116 | 1.3900 | C512—C513 | 1.3900 |
C112—C113 | 1.3900 | C512—H51A | 0.9300 |
C112—H11A | 0.9300 | C513—C514 | 1.3900 |
C113—C114 | 1.3900 | C513—H51B | 0.9300 |
C113—H11B | 0.9300 | C514—C515 | 1.3900 |
C114—C115 | 1.3900 | C514—H51C | 0.9300 |
C114—H11C | 0.9300 | C515—C516 | 1.3900 |
C115—C116 | 1.3900 | C515—H51D | 0.9300 |
C115—H11D | 0.9300 | C516—H51E | 0.9300 |
C116—H11E | 0.9300 | C521—C522 | 1.3900 |
C121—C122 | 1.3900 | C521—C526 | 1.3900 |
C121—C126 | 1.3900 | C522—C523 | 1.3900 |
C122—C123 | 1.3900 | C522—H52A | 0.9300 |
C122—H12A | 0.9300 | C523—C524 | 1.3900 |
C123—C124 | 1.3900 | C523—H52B | 0.9300 |
C123—H12B | 0.9300 | C524—C525 | 1.3900 |
C124—C125 | 1.3900 | C524—H52C | 0.9300 |
C124—H12C | 0.9300 | C525—C526 | 1.3900 |
C125—C126 | 1.3900 | C525—H52D | 0.9300 |
C125—H12D | 0.9300 | C526—H52E | 0.9300 |
C126—H12E | 0.9300 | C601—C602 | 1.3900 |
C211—C212 | 1.3900 | C601—C606 | 1.3900 |
C211—C216 | 1.3900 | C602—C603 | 1.3900 |
C212—C213 | 1.3900 | C602—H60A | 0.9300 |
C212—H21A | 0.9300 | C603—C604 | 1.3900 |
C213—C214 | 1.3900 | C603—H60B | 0.9300 |
C213—H21B | 0.9300 | C604—C605 | 1.3900 |
C214—C215 | 1.3900 | C604—H60C | 0.9300 |
C214—H21C | 0.9300 | C605—C606 | 1.3900 |
C215—C216 | 1.3900 | C605—H60D | 0.9300 |
C215—H21D | 0.9300 | C606—H60E | 0.9300 |
C216—H21E | 0.9300 | C611—C612 | 1.3900 |
C221—C222 | 1.3900 | C611—C616 | 1.3900 |
C221—C226 | 1.3900 | C612—C613 | 1.3900 |
C222—C223 | 1.3900 | C612—H61A | 0.9300 |
C222—H22A | 0.9300 | C613—C614 | 1.3900 |
C223—C224 | 1.3900 | C613—H61B | 0.9300 |
C223—H22B | 0.9300 | C614—C615 | 1.3900 |
C224—C225 | 1.3900 | C614—H61C | 0.9300 |
C224—H22C | 0.9300 | C615—C616 | 1.3900 |
C225—C226 | 1.3900 | C615—H61D | 0.9300 |
C225—H22D | 0.9300 | C616—H61E | 0.9300 |
C226—H22E | 0.9300 | C621—C626 | 1.363 (17) |
C311—C312 | 1.3900 | C621—C622 | 1.388 (17) |
C311—C316 | 1.3900 | C622—C623 | 1.381 (18) |
C312—C313 | 1.3900 | C622—H62A | 0.9300 |
C312—H31A | 0.9300 | C623—C624 | 1.347 (18) |
C313—C314 | 1.3900 | C623—H62B | 0.9300 |
C313—H31B | 0.9300 | C624—C625 | 1.375 (19) |
C314—C315 | 1.3900 | C624—H62C | 0.9300 |
C314—H31C | 0.9300 | C625—C626 | 1.408 (19) |
C315—C316 | 1.3900 | C625—H62D | 0.9300 |
C315—H31D | 0.9300 | C626—H62E | 0.9300 |
C316—H31E | 0.9300 | Re2—O4 | 1.578 (15) |
C321—C322 | 1.3900 | Re2—O2 | 1.645 (14) |
C321—C326 | 1.3900 | Re2—O3 | 1.680 (17) |
C322—C323 | 1.3900 | Re2—O1 | 1.709 (11) |
P3—Re1—P4 | 70.04 (12) | C316—C315—C314 | 120.0 |
P3—Re1—P1 | 91.41 (12) | C316—C315—H31D | 120.0 |
P4—Re1—P1 | 97.87 (12) | C314—C315—H31D | 120.0 |
P3—Re1—P6 | 159.24 (12) | C315—C316—C311 | 120.0 |
P4—Re1—P6 | 91.81 (12) | C315—C316—H31E | 120.0 |
P1—Re1—P6 | 101.31 (12) | C311—C316—H31E | 120.0 |
P3—Re1—P5 | 101.64 (12) | C322—C321—C326 | 120.0 |
P4—Re1—P5 | 92.67 (12) | C322—C321—P3 | 123.3 (5) |
P1—Re1—P5 | 165.45 (12) | C326—C321—P3 | 116.7 (5) |
P6—Re1—P5 | 68.22 (12) | C321—C322—C323 | 120.0 |
P3—Re1—P2 | 95.38 (12) | C321—C322—H32A | 120.0 |
P4—Re1—P2 | 160.78 (11) | C323—C322—H32A | 120.0 |
P1—Re1—P2 | 69.21 (11) | C322—C323—C324 | 120.0 |
P6—Re1—P2 | 104.42 (11) | C322—C323—H32B | 120.0 |
P5—Re1—P2 | 102.80 (12) | C324—C323—H32B | 120.0 |
C111—P1—C121 | 98.4 (4) | C325—C324—C323 | 120.0 |
C111—P1—C1 | 101.4 (5) | C325—C324—H32C | 120.0 |
C121—P1—C1 | 105.2 (5) | C323—C324—H32C | 120.0 |
C111—P1—Re1 | 127.9 (3) | C324—C325—C326 | 120.0 |
C121—P1—Re1 | 124.1 (3) | C324—C325—H32D | 120.0 |
C1—P1—Re1 | 95.4 (4) | C326—C325—H32D | 120.0 |
C1—P2—C211 | 107.5 (5) | C325—C326—C321 | 120.0 |
C1—P2—C221 | 101.9 (5) | C325—C326—H32E | 120.0 |
C211—P2—C221 | 92.3 (4) | C321—C326—H32E | 120.0 |
C1—P2—Re1 | 94.0 (4) | C412—C411—C416 | 120.0 |
C211—P2—Re1 | 125.9 (3) | C412—C411—P4 | 119.0 (5) |
C221—P2—Re1 | 131.7 (3) | C416—C411—P4 | 121.0 (5) |
C321—P3—C2 | 107.6 (5) | C411—C412—C413 | 120.0 |
C321—P3—C311 | 96.3 (4) | C411—C412—H41A | 120.0 |
C2—P3—C311 | 103.4 (5) | C413—C412—H41A | 120.0 |
C321—P3—Re1 | 122.6 (3) | C412—C413—C414 | 120.0 |
C2—P3—Re1 | 96.2 (4) | C412—C413—H41B | 120.0 |
C311—P3—Re1 | 128.2 (3) | C414—C413—H41B | 120.0 |
C411—P4—C2 | 103.0 (5) | C415—C414—C413 | 120.0 |
C411—P4—C421 | 96.4 (4) | C415—C414—H41C | 120.0 |
C2—P4—C421 | 103.7 (5) | C413—C414—H41C | 120.0 |
C411—P4—Re1 | 127.2 (3) | C414—C415—C416 | 120.0 |
C2—P4—Re1 | 95.6 (4) | C414—C415—H41D | 120.0 |
C421—P4—Re1 | 126.6 (3) | C416—C415—H41D | 120.0 |
C3—P5—C511 | 102.8 (5) | C415—C416—C411 | 120.0 |
C3—P5—C521 | 106.1 (5) | C415—C416—H41E | 120.0 |
C511—P5—C521 | 93.2 (4) | C411—C416—H41E | 120.0 |
C3—P5—Re1 | 92.5 (4) | C422—C421—C426 | 120.0 |
C511—P5—Re1 | 134.5 (3) | C422—C421—P4 | 119.9 (5) |
C521—P5—Re1 | 123.4 (3) | C426—C421—P4 | 120.0 (5) |
C611—P6—C3 | 98.4 (8) | C421—C422—C423 | 120.0 |
C611—P6—C621 | 92.2 (8) | C421—C422—H42A | 120.0 |
C3—P6—C621 | 106.2 (6) | C423—C422—H42A | 120.0 |
C3—P6—C601 | 108.2 (8) | C422—C423—C424 | 120.0 |
C621—P6—C601 | 96.6 (8) | C422—C423—H42B | 120.0 |
C611—P6—Re1 | 135.8 (7) | C424—C423—H42B | 120.0 |
C3—P6—Re1 | 93.2 (4) | C425—C424—C423 | 120.0 |
C621—P6—Re1 | 125.0 (4) | C425—C424—H42C | 120.0 |
C601—P6—Re1 | 125.7 (7) | C423—C424—H42C | 120.0 |
P2—C1—P1 | 97.9 (5) | C424—C425—C426 | 120.0 |
P2—C1—H1A | 112.2 | C424—C425—H42D | 120.0 |
P1—C1—H1A | 112.2 | C426—C425—H42D | 120.0 |
P2—C1—H1B | 112.2 | C425—C426—C421 | 120.0 |
P1—C1—H1B | 112.2 | C425—C426—H42E | 120.0 |
H1A—C1—H1B | 109.8 | C421—C426—H42E | 120.0 |
P3—C2—P4 | 97.5 (6) | C512—C511—C516 | 120.0 |
P3—C2—H2A | 112.3 | C512—C511—P5 | 121.7 (5) |
P4—C2—H2A | 112.3 | C516—C511—P5 | 118.0 (5) |
P3—C2—H2B | 112.3 | C511—C512—C513 | 120.0 |
P4—C2—H2B | 112.3 | C511—C512—H51A | 120.0 |
H2A—C2—H2B | 109.9 | C513—C512—H51A | 120.0 |
P5—C3—P6 | 97.3 (6) | C512—C513—C514 | 120.0 |
P5—C3—H3A | 112.3 | C512—C513—H51B | 120.0 |
P6—C3—H3A | 112.3 | C514—C513—H51B | 120.0 |
P5—C3—H3B | 112.3 | C515—C514—C513 | 120.0 |
P6—C3—H3B | 112.3 | C515—C514—H51C | 120.0 |
H3A—C3—H3B | 109.9 | C513—C514—H51C | 120.0 |
C112—C111—C116 | 120.0 | C516—C515—C514 | 120.0 |
C112—C111—P1 | 119.6 (5) | C516—C515—H51D | 120.0 |
C116—C111—P1 | 120.3 (5) | C514—C515—H51D | 120.0 |
C111—C112—C113 | 120.0 | C515—C516—C511 | 120.0 |
C111—C112—H11A | 120.0 | C515—C516—H51E | 120.0 |
C113—C112—H11A | 120.0 | C511—C516—H51E | 120.0 |
C114—C113—C112 | 120.0 | C522—C521—C526 | 120.0 |
C114—C113—H11B | 120.0 | C522—C521—P5 | 117.4 (5) |
C112—C113—H11B | 120.0 | C526—C521—P5 | 122.6 (5) |
C113—C114—C115 | 120.0 | C523—C522—C521 | 120.0 |
C113—C114—H11C | 120.0 | C523—C522—H52A | 120.0 |
C115—C114—H11C | 120.0 | C521—C522—H52A | 120.0 |
C114—C115—C116 | 120.0 | C522—C523—C524 | 120.0 |
C114—C115—H11D | 120.0 | C522—C523—H52B | 120.0 |
C116—C115—H11D | 120.0 | C524—C523—H52B | 120.0 |
C115—C116—C111 | 120.0 | C525—C524—C523 | 120.0 |
C115—C116—H11E | 120.0 | C525—C524—H52C | 120.0 |
C111—C116—H11E | 120.0 | C523—C524—H52C | 120.0 |
C122—C121—C126 | 120.0 | C524—C525—C526 | 120.0 |
C122—C121—P1 | 120.0 (5) | C524—C525—H52D | 120.0 |
C126—C121—P1 | 119.9 (5) | C526—C525—H52D | 120.0 |
C123—C122—C121 | 120.0 | C525—C526—C521 | 120.0 |
C123—C122—H12A | 120.0 | C525—C526—H52E | 120.0 |
C121—C122—H12A | 120.0 | C521—C526—H52E | 120.0 |
C122—C123—C124 | 120.0 | C602—C601—C606 | 120.0 |
C122—C123—H12B | 120.0 | C602—C601—P6 | 118.6 (11) |
C124—C123—H12B | 120.0 | C606—C601—P6 | 121.2 (11) |
C123—C124—C125 | 120.0 | C601—C602—C603 | 120.0 |
C123—C124—H12C | 120.0 | C601—C602—H60A | 120.0 |
C125—C124—H12C | 120.0 | C603—C602—H60A | 120.0 |
C126—C125—C124 | 120.0 | C604—C603—C602 | 120.0 |
C126—C125—H12D | 120.0 | C604—C603—H60B | 120.0 |
C124—C125—H12D | 120.0 | C602—C603—H60B | 120.0 |
C125—C126—C121 | 120.0 | C603—C604—C605 | 120.0 |
C125—C126—H12E | 120.0 | C603—C604—H60C | 120.0 |
C121—C126—H12E | 120.0 | C605—C604—H60C | 120.0 |
C212—C211—C216 | 120.0 | C604—C605—C606 | 120.0 |
C212—C211—P2 | 116.4 (5) | C604—C605—H60D | 120.0 |
C216—C211—P2 | 123.5 (5) | C606—C605—H60D | 120.0 |
C211—C212—C213 | 120.0 | C605—C606—C601 | 120.0 |
C211—C212—H21A | 120.0 | C605—C606—H60E | 120.0 |
C213—C212—H21A | 120.0 | C601—C606—H60E | 120.0 |
C212—C213—C214 | 120.0 | C612—C611—C616 | 120.0 |
C212—C213—H21B | 120.0 | C612—C611—P6 | 120.1 (11) |
C214—C213—H21B | 120.0 | C616—C611—P6 | 119.9 (11) |
C213—C214—C215 | 120.0 | C613—C612—C611 | 120.0 |
C213—C214—H21C | 120.0 | C613—C612—H61A | 120.0 |
C215—C214—H21C | 120.0 | C611—C612—H61A | 120.0 |
C216—C215—C214 | 120.0 | C612—C613—C614 | 120.0 |
C216—C215—H21D | 120.0 | C612—C613—H61B | 120.0 |
C214—C215—H21D | 120.0 | C614—C613—H61B | 120.0 |
C215—C216—C211 | 120.0 | C615—C614—C613 | 120.0 |
C215—C216—H21E | 120.0 | C615—C614—H61C | 120.0 |
C211—C216—H21E | 120.0 | C613—C614—H61C | 120.0 |
C222—C221—C226 | 120.0 | C616—C615—C614 | 120.0 |
C222—C221—P2 | 121.8 (5) | C616—C615—H61D | 120.0 |
C226—C221—P2 | 118.2 (6) | C614—C615—H61D | 120.0 |
C223—C222—C221 | 120.0 | C615—C616—C611 | 120.0 |
C223—C222—H22A | 120.0 | C615—C616—H61E | 120.0 |
C221—C222—H22A | 120.0 | C611—C616—H61E | 120.0 |
C222—C223—C224 | 120.0 | C626—C621—C622 | 119.6 (13) |
C222—C223—H22B | 120.0 | C626—C621—P6 | 123.2 (11) |
C224—C223—H22B | 120.0 | C622—C621—P6 | 117.2 (10) |
C225—C224—C223 | 120.0 | C623—C622—C621 | 119.4 (13) |
C225—C224—H22C | 120.0 | C623—C622—H62A | 120.3 |
C223—C224—H22C | 120.0 | C621—C622—H62A | 120.3 |
C224—C225—C226 | 120.0 | C624—C623—C622 | 120.8 (15) |
C224—C225—H22D | 120.0 | C624—C623—H62B | 119.6 |
C226—C225—H22D | 120.0 | C622—C623—H62B | 119.6 |
C225—C226—C221 | 120.0 | C623—C624—C625 | 121.3 (16) |
C225—C226—H22E | 120.0 | C623—C624—H62C | 119.4 |
C221—C226—H22E | 120.0 | C625—C624—H62C | 119.4 |
C312—C311—C316 | 120.0 | C626—C625—C624 | 118.1 (15) |
C312—C311—P3 | 116.8 (5) | C626—C625—H62D | 120.9 |
C316—C311—P3 | 123.2 (5) | C624—C625—H62D | 120.9 |
C311—C312—C313 | 120.0 | C621—C626—C625 | 120.7 (14) |
C311—C312—H31A | 120.0 | C621—C626—H62E | 119.6 |
C313—C312—H31A | 120.0 | C625—C626—H62E | 119.6 |
C314—C313—C312 | 120.0 | O4—Re2—O2 | 109.8 (12) |
C314—C313—H31B | 120.0 | O4—Re2—O3 | 108.8 (13) |
C312—C313—H31B | 120.0 | O2—Re2—O3 | 105.1 (9) |
C313—C314—C315 | 120.0 | O4—Re2—O1 | 110.5 (8) |
C313—C314—H31C | 120.0 | O2—Re2—O1 | 110.3 (6) |
C315—C314—H31C | 120.0 | O3—Re2—O1 | 112.1 (7) |