In the title compound, [Rh(C2H11B9)(NO3)(C18H15P)2]·2.2CH2Cl2, studied as a 2.2-solvate of what was assumed to be dichloromethane, the nitrate ligand lies cis with respect to both cage C atoms. Accordingly, the compound displays a pronounced preferred exopolyhedral ligand orientation (ELO) which is traced to both the greater trans influence of the cage B over the cage C atoms and the greater trans influence of the triphenylphosphane ligands over the nitrate ligand. The overall molecular architecture therefore agrees with that of a number of similar 3-L-3,3-L′2-3,1,2-closo-MC2B9H11 species in the literature.
Supporting information
CCDC reference: 1063258
Data collection: APEX2 (Bruker, 2009); cell refinement: APEX2 (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) and publCIF (Westrip, 2010); program(s) used to refine structure: SHEXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
3-(Nitrato-
κO)-3,3-bis(triphenylphosphane-
κP)-3-rhoda-1,2-dicarba-
closo-dodecaborane(11) dichloromethane 2.2-solvate
top
Crystal data top
[Rh(C2H11B9)(NO3)(C18H15P)2]·2.2CH2Cl2 | Z = 2 |
Mr = 1008.69 | F(000) = 1025 |
Triclinic, P1 | Dx = 1.562 Mg m−3 |
a = 11.2934 (9) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.0083 (10) Å | Cell parameters from 9956 reflections |
c = 15.8655 (13) Å | θ = 2.4–28.3° |
α = 91.083 (4)° | µ = 0.79 mm−1 |
β = 110.514 (4)° | T = 100 K |
γ = 99.713 (4)° | PLATE, orange |
V = 2144.0 (3) Å3 | 0.56 × 0.32 × 0.08 mm |
Data collection top
Bruker APEXII CCD diffractometer | 8793 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
φ and ω scans | θmax = 28.5°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −15→14 |
Tmin = 0.660, Tmax = 0.746 | k = −17→17 |
40881 measured reflections | l = −21→20 |
10603 independent reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.035 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.089 | w = 1/[σ2(Fo2) + (0.0442P)2 + 1.0745P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.002 |
10597 reflections | Δρmax = 1.04 e Å−3 |
520 parameters | Δρmin = −0.74 e Å−3 |
Special details top
Experimental. Absorption correction:
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0451 after correction.
The ratio of minimum to maximum transmission is 0.8849. |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
P1 | 0.77241 (5) | 0.67698 (4) | 0.74878 (3) | 0.01271 (11) | |
N1 | 0.87860 (18) | 0.65330 (15) | 0.52152 (13) | 0.0215 (4) | |
C1 | 0.9582 (2) | 0.92169 (16) | 0.61657 (14) | 0.0137 (4) | |
H1 | 0.997 (2) | 0.8910 (19) | 0.5816 (16) | 0.016* | |
P2 | 1.10932 (5) | 0.74601 (4) | 0.77396 (4) | 0.01356 (11) | |
C2 | 0.8018 (2) | 0.88723 (17) | 0.58661 (14) | 0.0151 (4) | |
H2 | 0.765 (2) | 0.841 (2) | 0.5386 (17) | 0.018* | |
Rh3 | 0.90764 (2) | 0.79625 (2) | 0.69438 (2) | 0.01151 (5) | |
B4 | 1.0307 (2) | 0.95430 (19) | 0.73121 (17) | 0.0167 (5) | |
H4 | 1.131 (2) | 0.953 (2) | 0.7639 (16) | 0.020* | |
B5 | 1.0059 (3) | 1.0516 (2) | 0.64997 (17) | 0.0194 (5) | |
H5 | 1.090 (2) | 1.097 (2) | 0.6397 (17) | 0.023* | |
B6 | 0.8624 (3) | 1.00666 (19) | 0.55738 (17) | 0.0184 (5) | |
H6 | 0.848 (2) | 1.017 (2) | 0.4851 (17) | 0.022* | |
B7 | 0.7524 (2) | 0.89183 (19) | 0.67575 (16) | 0.0149 (5) | |
H7 | 0.667 (2) | 0.847 (2) | 0.6730 (16) | 0.018* | |
B8 | 0.8979 (2) | 0.93764 (19) | 0.77311 (16) | 0.0161 (5) | |
H8 | 0.905 (2) | 0.927 (2) | 0.8480 (16) | 0.019* | |
B9 | 0.9657 (3) | 1.06382 (19) | 0.74833 (17) | 0.0186 (5) | |
H9 | 1.023 (2) | 1.125 (2) | 0.8029 (17) | 0.022* | |
B10 | 0.8633 (3) | 1.0969 (2) | 0.64256 (17) | 0.0195 (5) | |
H10 | 0.854 (2) | 1.173 (2) | 0.6309 (17) | 0.023* | |
B11 | 0.7322 (3) | 0.9899 (2) | 0.59632 (17) | 0.0188 (5) | |
H11 | 0.636 (2) | 0.996 (2) | 0.5488 (17) | 0.023* | |
B12 | 0.7956 (3) | 1.0254 (2) | 0.71529 (17) | 0.0186 (5) | |
H12 | 0.739 (2) | 1.068 (2) | 0.7481 (17) | 0.022* | |
O31 | 0.89962 (15) | 0.66171 (11) | 0.60529 (11) | 0.0190 (3) | |
O32 | 0.91609 (17) | 0.58184 (14) | 0.49219 (11) | 0.0283 (4) | |
O33 | 0.8204 (2) | 0.71454 (16) | 0.47201 (12) | 0.0383 (5) | |
C101 | 0.7601 (2) | 0.73522 (16) | 0.84977 (14) | 0.0154 (4) | |
C102 | 0.8653 (2) | 0.74040 (17) | 0.93054 (14) | 0.0164 (4) | |
H102 | 0.9351 | 0.7078 | 0.9320 | 0.020* | |
C103 | 0.8682 (2) | 0.79282 (18) | 1.00855 (15) | 0.0208 (5) | |
H103 | 0.9397 | 0.7959 | 1.0632 | 0.025* | |
C104 | 0.7667 (2) | 0.84065 (19) | 1.00641 (16) | 0.0238 (5) | |
H104 | 0.7685 | 0.8767 | 1.0596 | 0.029* | |
C105 | 0.6621 (2) | 0.83591 (19) | 0.92634 (16) | 0.0234 (5) | |
H105 | 0.5929 | 0.8692 | 0.9251 | 0.028* | |
C106 | 0.6579 (2) | 0.78303 (17) | 0.84843 (15) | 0.0179 (4) | |
H106 | 0.5856 | 0.7794 | 0.7942 | 0.022* | |
C107 | 0.7981 (2) | 0.54445 (16) | 0.77742 (14) | 0.0148 (4) | |
C108 | 0.7805 (2) | 0.50118 (18) | 0.85334 (15) | 0.0187 (4) | |
H108 | 0.7688 | 0.5446 | 0.8975 | 0.022* | |
C109 | 0.7799 (2) | 0.39519 (18) | 0.86463 (16) | 0.0227 (5) | |
H109 | 0.7686 | 0.3666 | 0.9166 | 0.027* | |
C110 | 0.7958 (2) | 0.33164 (18) | 0.79988 (16) | 0.0243 (5) | |
H110 | 0.7951 | 0.2593 | 0.8072 | 0.029* | |
C111 | 0.8127 (2) | 0.37379 (18) | 0.72415 (16) | 0.0231 (5) | |
H111 | 0.8231 | 0.3299 | 0.6797 | 0.028* | |
C112 | 0.8146 (2) | 0.47955 (17) | 0.71287 (15) | 0.0186 (4) | |
H112 | 0.8270 | 0.5078 | 0.6612 | 0.022* | |
C113 | 0.6081 (2) | 0.63853 (17) | 0.66624 (14) | 0.0154 (4) | |
C114 | 0.5795 (2) | 0.65316 (17) | 0.57549 (15) | 0.0185 (4) | |
H114 | 0.6447 | 0.6881 | 0.5556 | 0.022* | |
C115 | 0.4552 (2) | 0.61682 (19) | 0.51286 (16) | 0.0233 (5) | |
H115 | 0.4363 | 0.6268 | 0.4507 | 0.028* | |
C116 | 0.3602 (2) | 0.56643 (18) | 0.54162 (16) | 0.0229 (5) | |
H116 | 0.2754 | 0.5431 | 0.4994 | 0.028* | |
C117 | 0.3888 (2) | 0.54987 (18) | 0.63250 (16) | 0.0218 (5) | |
H117 | 0.3237 | 0.5143 | 0.6521 | 0.026* | |
C118 | 0.5122 (2) | 0.58524 (18) | 0.69455 (16) | 0.0201 (5) | |
H118 | 0.5315 | 0.5732 | 0.7564 | 0.024* | |
C201 | 1.1125 (2) | 0.60599 (17) | 0.78369 (14) | 0.0155 (4) | |
C202 | 1.1095 (2) | 0.56430 (18) | 0.86388 (15) | 0.0190 (5) | |
H202 | 1.1021 | 0.6079 | 0.9098 | 0.023* | |
C203 | 1.1172 (2) | 0.45993 (19) | 0.87707 (16) | 0.0233 (5) | |
H203 | 1.1147 | 0.4324 | 0.9316 | 0.028* | |
C204 | 1.1285 (2) | 0.39596 (19) | 0.81007 (17) | 0.0252 (5) | |
H204 | 1.1365 | 0.3252 | 0.8196 | 0.030* | |
C205 | 1.1282 (2) | 0.43527 (18) | 0.72979 (16) | 0.0223 (5) | |
H205 | 1.1340 | 0.3909 | 0.6837 | 0.027* | |
C206 | 1.1193 (2) | 0.53952 (18) | 0.71585 (15) | 0.0186 (4) | |
H206 | 1.1180 | 0.5656 | 0.6601 | 0.022* | |
C207 | 1.2198 (2) | 0.79311 (17) | 0.71462 (14) | 0.0163 (4) | |
C208 | 1.3287 (2) | 0.87055 (18) | 0.75613 (16) | 0.0214 (5) | |
H208 | 1.3480 | 0.8976 | 0.8164 | 0.026* | |
C209 | 1.4090 (2) | 0.9083 (2) | 0.71018 (17) | 0.0258 (5) | |
H209 | 1.4825 | 0.9611 | 0.7393 | 0.031* | |
C210 | 1.3833 (2) | 0.8699 (2) | 0.62250 (17) | 0.0258 (5) | |
H210 | 1.4395 | 0.8952 | 0.5917 | 0.031* | |
C211 | 1.2745 (2) | 0.79390 (19) | 0.57993 (16) | 0.0215 (5) | |
H211 | 1.2558 | 0.7675 | 0.5195 | 0.026* | |
C212 | 1.1927 (2) | 0.75624 (17) | 0.62513 (14) | 0.0170 (4) | |
H212 | 1.1177 | 0.7050 | 0.5950 | 0.020* | |
C213 | 1.2025 (2) | 0.79606 (17) | 0.89153 (14) | 0.0173 (4) | |
C214 | 1.1578 (2) | 0.85900 (17) | 0.94137 (15) | 0.0191 (5) | |
H214 | 1.0777 | 0.8805 | 0.9135 | 0.023* | |
C215 | 1.2303 (2) | 0.89048 (18) | 1.03202 (15) | 0.0217 (5) | |
H215 | 1.1983 | 0.9322 | 1.0658 | 0.026* | |
C216 | 1.3480 (2) | 0.86155 (19) | 1.07301 (16) | 0.0257 (5) | |
H216 | 1.3968 | 0.8833 | 1.1348 | 0.031* | |
C217 | 1.3952 (2) | 0.80033 (19) | 1.02359 (16) | 0.0252 (5) | |
H217 | 1.4771 | 0.7816 | 1.0512 | 0.030* | |
C218 | 1.3221 (2) | 0.76673 (19) | 0.93362 (15) | 0.0216 (5) | |
H218 | 1.3534 | 0.7236 | 0.9005 | 0.026* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
P1 | 0.0157 (3) | 0.0113 (3) | 0.0117 (2) | 0.0039 (2) | 0.0050 (2) | 0.00183 (19) |
N1 | 0.0206 (10) | 0.0178 (10) | 0.0248 (10) | 0.0050 (8) | 0.0059 (8) | 0.0033 (8) |
C1 | 0.0180 (10) | 0.0117 (10) | 0.0138 (10) | 0.0050 (8) | 0.0076 (8) | 0.0046 (8) |
P2 | 0.0155 (3) | 0.0129 (3) | 0.0126 (3) | 0.0047 (2) | 0.0044 (2) | 0.0025 (2) |
C2 | 0.0195 (11) | 0.0135 (10) | 0.0118 (10) | 0.0059 (8) | 0.0039 (8) | 0.0025 (8) |
Rh3 | 0.01449 (9) | 0.00958 (8) | 0.01125 (8) | 0.00430 (6) | 0.00461 (6) | 0.00194 (6) |
B4 | 0.0203 (12) | 0.0104 (11) | 0.0195 (12) | 0.0028 (9) | 0.0072 (10) | 0.0027 (9) |
B5 | 0.0282 (14) | 0.0115 (12) | 0.0200 (12) | 0.0039 (10) | 0.0103 (11) | 0.0020 (9) |
B6 | 0.0270 (13) | 0.0138 (12) | 0.0187 (12) | 0.0083 (10) | 0.0109 (11) | 0.0079 (9) |
B7 | 0.0196 (12) | 0.0128 (11) | 0.0141 (11) | 0.0080 (9) | 0.0060 (10) | 0.0024 (9) |
B8 | 0.0218 (12) | 0.0135 (12) | 0.0150 (11) | 0.0082 (9) | 0.0067 (10) | 0.0024 (9) |
B9 | 0.0279 (13) | 0.0114 (11) | 0.0177 (12) | 0.0048 (10) | 0.0090 (11) | 0.0026 (9) |
B10 | 0.0279 (14) | 0.0133 (12) | 0.0190 (12) | 0.0075 (10) | 0.0088 (11) | 0.0025 (10) |
B11 | 0.0250 (13) | 0.0169 (12) | 0.0160 (12) | 0.0100 (10) | 0.0063 (10) | 0.0039 (9) |
B12 | 0.0272 (13) | 0.0163 (12) | 0.0156 (12) | 0.0097 (10) | 0.0089 (10) | 0.0035 (9) |
O31 | 0.0262 (8) | 0.0080 (7) | 0.0302 (9) | 0.0043 (6) | 0.0186 (7) | −0.0006 (6) |
O32 | 0.0341 (10) | 0.0276 (10) | 0.0256 (9) | 0.0122 (8) | 0.0111 (8) | −0.0055 (7) |
O33 | 0.0647 (13) | 0.0356 (11) | 0.0199 (9) | 0.0301 (10) | 0.0120 (9) | 0.0071 (8) |
C101 | 0.0207 (11) | 0.0120 (10) | 0.0158 (10) | 0.0035 (8) | 0.0090 (9) | 0.0031 (8) |
C102 | 0.0182 (11) | 0.0152 (10) | 0.0171 (10) | 0.0036 (8) | 0.0076 (9) | 0.0032 (8) |
C103 | 0.0267 (12) | 0.0187 (11) | 0.0159 (11) | 0.0028 (9) | 0.0071 (9) | 0.0020 (9) |
C104 | 0.0349 (13) | 0.0207 (12) | 0.0199 (11) | 0.0049 (10) | 0.0149 (10) | −0.0001 (9) |
C105 | 0.0282 (13) | 0.0200 (12) | 0.0268 (12) | 0.0084 (10) | 0.0140 (10) | 0.0016 (10) |
C106 | 0.0204 (11) | 0.0161 (11) | 0.0186 (11) | 0.0056 (9) | 0.0075 (9) | 0.0045 (8) |
C107 | 0.0146 (10) | 0.0121 (10) | 0.0164 (10) | 0.0028 (8) | 0.0037 (8) | 0.0015 (8) |
C108 | 0.0219 (11) | 0.0166 (11) | 0.0178 (11) | 0.0045 (9) | 0.0070 (9) | 0.0032 (8) |
C109 | 0.0273 (12) | 0.0171 (11) | 0.0227 (12) | 0.0018 (9) | 0.0084 (10) | 0.0073 (9) |
C110 | 0.0278 (12) | 0.0119 (11) | 0.0281 (12) | 0.0026 (9) | 0.0044 (10) | 0.0036 (9) |
C111 | 0.0289 (13) | 0.0148 (11) | 0.0235 (12) | 0.0064 (9) | 0.0061 (10) | −0.0020 (9) |
C112 | 0.0236 (11) | 0.0162 (11) | 0.0150 (10) | 0.0030 (9) | 0.0060 (9) | 0.0014 (8) |
C113 | 0.0144 (10) | 0.0133 (10) | 0.0171 (10) | 0.0048 (8) | 0.0031 (8) | −0.0009 (8) |
C114 | 0.0203 (11) | 0.0156 (11) | 0.0186 (11) | 0.0023 (9) | 0.0065 (9) | −0.0006 (8) |
C115 | 0.0251 (12) | 0.0240 (12) | 0.0168 (11) | 0.0037 (10) | 0.0033 (9) | −0.0015 (9) |
C116 | 0.0181 (11) | 0.0178 (12) | 0.0275 (12) | 0.0053 (9) | 0.0009 (10) | −0.0027 (9) |
C117 | 0.0185 (11) | 0.0177 (11) | 0.0314 (13) | 0.0032 (9) | 0.0117 (10) | 0.0024 (9) |
C118 | 0.0218 (11) | 0.0163 (11) | 0.0217 (11) | 0.0034 (9) | 0.0073 (9) | 0.0040 (9) |
C201 | 0.0138 (10) | 0.0143 (10) | 0.0180 (10) | 0.0058 (8) | 0.0035 (8) | 0.0037 (8) |
C202 | 0.0220 (11) | 0.0196 (11) | 0.0176 (11) | 0.0058 (9) | 0.0086 (9) | 0.0035 (9) |
C203 | 0.0276 (12) | 0.0223 (12) | 0.0218 (12) | 0.0089 (10) | 0.0088 (10) | 0.0107 (9) |
C204 | 0.0315 (13) | 0.0161 (11) | 0.0308 (13) | 0.0109 (10) | 0.0111 (11) | 0.0101 (10) |
C205 | 0.0269 (12) | 0.0188 (12) | 0.0255 (12) | 0.0073 (9) | 0.0131 (10) | 0.0025 (9) |
C206 | 0.0207 (11) | 0.0197 (11) | 0.0184 (11) | 0.0066 (9) | 0.0091 (9) | 0.0052 (9) |
C207 | 0.0168 (10) | 0.0173 (11) | 0.0180 (10) | 0.0083 (8) | 0.0074 (9) | 0.0087 (8) |
C208 | 0.0215 (11) | 0.0205 (12) | 0.0209 (11) | 0.0043 (9) | 0.0057 (9) | 0.0047 (9) |
C209 | 0.0168 (11) | 0.0267 (13) | 0.0306 (13) | 0.0032 (9) | 0.0047 (10) | 0.0097 (10) |
C210 | 0.0222 (12) | 0.0307 (14) | 0.0327 (13) | 0.0135 (10) | 0.0149 (11) | 0.0185 (11) |
C211 | 0.0234 (12) | 0.0268 (13) | 0.0197 (11) | 0.0131 (10) | 0.0100 (9) | 0.0103 (9) |
C212 | 0.0168 (10) | 0.0182 (11) | 0.0189 (11) | 0.0080 (8) | 0.0077 (9) | 0.0076 (8) |
C213 | 0.0187 (11) | 0.0158 (11) | 0.0151 (10) | 0.0024 (8) | 0.0035 (9) | 0.0033 (8) |
C214 | 0.0227 (11) | 0.0165 (11) | 0.0169 (11) | 0.0031 (9) | 0.0058 (9) | 0.0041 (8) |
C215 | 0.0304 (13) | 0.0166 (11) | 0.0171 (11) | 0.0023 (9) | 0.0083 (10) | 0.0009 (9) |
C216 | 0.0308 (13) | 0.0235 (13) | 0.0156 (11) | −0.0022 (10) | 0.0026 (10) | 0.0024 (9) |
C217 | 0.0221 (12) | 0.0261 (13) | 0.0218 (12) | 0.0028 (10) | 0.0015 (10) | 0.0048 (10) |
C218 | 0.0193 (11) | 0.0273 (13) | 0.0176 (11) | 0.0069 (9) | 0.0045 (9) | 0.0038 (9) |
Geometric parameters (Å, º) top
P1—Rh3 | 2.3789 (6) | C104—C105 | 1.391 (4) |
P1—C101 | 1.818 (2) | C105—H105 | 0.9500 |
P1—C107 | 1.836 (2) | C105—C106 | 1.385 (3) |
P1—C113 | 1.835 (2) | C106—H106 | 0.9500 |
N1—O31 | 1.265 (2) | C107—C108 | 1.401 (3) |
N1—O32 | 1.231 (2) | C107—C112 | 1.396 (3) |
N1—O33 | 1.234 (3) | C108—H108 | 0.9500 |
C1—H1 | 0.93 (2) | C108—C109 | 1.393 (3) |
C1—C2 | 1.639 (3) | C109—H109 | 0.9500 |
C1—Rh3 | 2.184 (2) | C109—C110 | 1.385 (3) |
C1—B4 | 1.723 (3) | C110—H110 | 0.9500 |
C1—B5 | 1.698 (3) | C110—C111 | 1.390 (3) |
C1—B6 | 1.734 (3) | C111—H111 | 0.9500 |
P2—Rh3 | 2.3931 (6) | C111—C112 | 1.388 (3) |
P2—C201 | 1.836 (2) | C112—H112 | 0.9500 |
P2—C207 | 1.845 (2) | C113—C114 | 1.385 (3) |
P2—C213 | 1.832 (2) | C113—C118 | 1.398 (3) |
C2—H2 | 0.89 (3) | C114—H114 | 0.9500 |
C2—Rh3 | 2.208 (2) | C114—C115 | 1.401 (3) |
C2—B6 | 1.729 (3) | C115—H115 | 0.9500 |
C2—B7 | 1.695 (3) | C115—C116 | 1.381 (3) |
C2—B11 | 1.690 (3) | C116—H116 | 0.9500 |
Rh3—B4 | 2.219 (2) | C116—C117 | 1.392 (3) |
Rh3—B7 | 2.256 (2) | C117—H117 | 0.9500 |
Rh3—B8 | 2.243 (2) | C117—C118 | 1.388 (3) |
Rh3—O31 | 2.1982 (14) | C118—H118 | 0.9500 |
B4—H4 | 1.07 (3) | C201—C202 | 1.401 (3) |
B4—B5 | 1.808 (4) | C201—C206 | 1.399 (3) |
B4—B8 | 1.826 (4) | C202—H202 | 0.9500 |
B4—B9 | 1.767 (4) | C202—C203 | 1.390 (3) |
B5—H5 | 1.10 (3) | C203—H203 | 0.9500 |
B5—B6 | 1.762 (4) | C203—C204 | 1.392 (3) |
B5—B9 | 1.783 (4) | C204—H204 | 0.9500 |
B5—B10 | 1.773 (4) | C204—C205 | 1.380 (3) |
B6—H6 | 1.11 (2) | C205—H205 | 0.9500 |
B6—B10 | 1.769 (4) | C205—C206 | 1.393 (3) |
B6—B11 | 1.768 (4) | C206—H206 | 0.9500 |
B7—H7 | 1.02 (2) | C207—C208 | 1.397 (3) |
B7—B8 | 1.816 (3) | C207—C212 | 1.400 (3) |
B7—B11 | 1.796 (4) | C208—H208 | 0.9500 |
B7—B12 | 1.764 (3) | C208—C209 | 1.385 (3) |
B8—H8 | 1.17 (2) | C209—H209 | 0.9500 |
B8—B9 | 1.802 (4) | C209—C210 | 1.382 (4) |
B8—B12 | 1.795 (4) | C210—H210 | 0.9500 |
B9—H9 | 1.10 (2) | C210—C211 | 1.388 (4) |
B9—B10 | 1.782 (4) | C211—H211 | 0.9500 |
B9—B12 | 1.782 (4) | C211—C212 | 1.390 (3) |
B10—H10 | 1.02 (3) | C212—H212 | 0.9500 |
B10—B11 | 1.782 (4) | C213—C214 | 1.394 (3) |
B10—B12 | 1.789 (4) | C213—C218 | 1.402 (3) |
B11—H11 | 1.10 (3) | C214—H214 | 0.9500 |
B11—B12 | 1.788 (4) | C214—C215 | 1.395 (3) |
B12—H12 | 1.15 (2) | C215—H215 | 0.9500 |
C101—C102 | 1.400 (3) | C215—C216 | 1.380 (4) |
C101—C106 | 1.394 (3) | C216—H216 | 0.9500 |
C102—H102 | 0.9500 | C216—C217 | 1.395 (4) |
C102—C103 | 1.389 (3) | C217—H217 | 0.9500 |
C103—H103 | 0.9500 | C217—C218 | 1.393 (3) |
C103—C104 | 1.385 (3) | C218—H218 | 0.9500 |
C104—H104 | 0.9500 | | |
| | | |
C101—P1—Rh3 | 110.47 (7) | B10—B9—B12 | 60.26 (15) |
C101—P1—C107 | 103.72 (10) | B12—B9—B5 | 107.79 (18) |
C101—P1—C113 | 107.10 (10) | B12—B9—B8 | 60.12 (14) |
C107—P1—Rh3 | 124.16 (7) | B12—B9—H9 | 123.2 (13) |
C113—P1—Rh3 | 112.86 (7) | B5—B10—B9 | 60.20 (15) |
C113—P1—C107 | 96.77 (10) | B5—B10—H10 | 121.8 (14) |
O32—N1—O31 | 117.74 (19) | B5—B10—B11 | 107.49 (18) |
O32—N1—O33 | 122.3 (2) | B5—B10—B12 | 107.91 (18) |
O33—N1—O31 | 119.99 (19) | B6—B10—B5 | 59.66 (14) |
C2—C1—H1 | 116.8 (15) | B6—B10—B9 | 107.85 (18) |
C2—C1—Rh3 | 68.87 (11) | B6—B10—H10 | 122.0 (14) |
C2—C1—B4 | 111.42 (16) | B6—B10—B11 | 59.72 (14) |
C2—C1—B5 | 110.57 (17) | B6—B10—B12 | 107.82 (18) |
C2—C1—B6 | 61.60 (14) | B9—B10—H10 | 121.6 (14) |
Rh3—C1—H1 | 104.4 (15) | B9—B10—B11 | 107.87 (18) |
B4—C1—H1 | 123.9 (15) | B9—B10—B12 | 59.88 (15) |
B4—C1—Rh3 | 68.03 (11) | B11—B10—H10 | 122.0 (14) |
B4—C1—B6 | 115.20 (17) | B11—B10—B12 | 60.10 (15) |
B5—C1—H1 | 119.3 (15) | B12—B10—H10 | 121.8 (14) |
B5—C1—Rh3 | 127.33 (14) | C2—B11—B6 | 59.93 (14) |
B5—C1—B4 | 63.80 (14) | C2—B11—B7 | 58.11 (13) |
B5—C1—B6 | 61.77 (14) | C2—B11—B10 | 104.58 (18) |
B6—C1—H1 | 112.0 (15) | C2—B11—H11 | 121.2 (13) |
B6—C1—Rh3 | 127.60 (14) | C2—B11—B12 | 102.95 (17) |
C201—P2—Rh3 | 118.20 (7) | B6—B11—B7 | 108.97 (17) |
C201—P2—C207 | 105.89 (10) | B6—B11—B10 | 59.79 (15) |
C207—P2—Rh3 | 107.49 (7) | B6—B11—H11 | 118.7 (13) |
C213—P2—Rh3 | 120.79 (7) | B6—B11—B12 | 107.91 (18) |
C213—P2—C201 | 99.56 (10) | B7—B11—H11 | 120.9 (14) |
C213—P2—C207 | 103.15 (10) | B10—B11—B7 | 107.76 (18) |
C1—C2—H2 | 114.6 (16) | B10—B11—H11 | 125.2 (14) |
C1—C2—Rh3 | 67.32 (10) | B10—B11—B12 | 60.15 (14) |
C1—C2—B6 | 61.91 (14) | B12—B11—B7 | 58.96 (14) |
C1—C2—B7 | 112.36 (16) | B12—B11—H11 | 126.9 (13) |
C1—C2—B11 | 111.92 (17) | B7—B12—B8 | 61.34 (14) |
Rh3—C2—H2 | 104.1 (17) | B7—B12—B9 | 108.44 (18) |
B6—C2—H2 | 111.3 (16) | B7—B12—B10 | 108.87 (17) |
B6—C2—Rh3 | 126.43 (14) | B7—B12—B11 | 60.74 (14) |
B7—C2—H2 | 124.6 (16) | B7—B12—H12 | 124.4 (13) |
B7—C2—Rh3 | 69.21 (11) | B8—B12—H12 | 123.0 (13) |
B7—C2—B6 | 115.82 (17) | B9—B12—B8 | 60.49 (14) |
B11—C2—H2 | 119.7 (17) | B9—B12—B10 | 59.86 (15) |
B11—C2—Rh3 | 128.37 (14) | B9—B12—B11 | 107.58 (17) |
B11—C2—B6 | 62.28 (15) | B9—B12—H12 | 120.6 (13) |
B11—C2—B7 | 64.07 (14) | B10—B12—B8 | 109.85 (18) |
P1—Rh3—P2 | 99.23 (2) | B10—B12—H12 | 117.2 (13) |
C1—Rh3—P1 | 157.40 (6) | B11—B12—B8 | 110.37 (17) |
C1—Rh3—P2 | 103.37 (6) | B11—B12—B10 | 59.75 (14) |
C1—Rh3—C2 | 43.81 (8) | B11—B12—H12 | 120.1 (13) |
C1—Rh3—B4 | 46.07 (9) | N1—O31—Rh3 | 130.71 (14) |
C1—Rh3—B7 | 77.18 (9) | C102—C101—P1 | 117.22 (16) |
C1—Rh3—B8 | 78.75 (8) | C106—C101—P1 | 123.19 (17) |
C1—Rh3—O31 | 98.65 (7) | C106—C101—C102 | 119.29 (19) |
C2—Rh3—P1 | 113.77 (6) | C101—C102—H102 | 119.8 |
C2—Rh3—P2 | 146.33 (6) | C103—C102—C101 | 120.5 (2) |
C2—Rh3—B4 | 77.74 (9) | C103—C102—H102 | 119.8 |
C2—Rh3—B7 | 44.62 (8) | C102—C103—H103 | 120.1 |
C2—Rh3—B8 | 77.71 (8) | C104—C103—C102 | 119.8 (2) |
B4—Rh3—P1 | 139.94 (7) | C104—C103—H103 | 120.1 |
B4—Rh3—P2 | 81.33 (7) | C103—C104—H104 | 120.0 |
B4—Rh3—B7 | 81.22 (9) | C103—C104—C105 | 120.0 (2) |
B4—Rh3—B8 | 48.30 (9) | C105—C104—H104 | 120.0 |
B7—Rh3—P1 | 82.54 (7) | C104—C105—H105 | 119.7 |
B7—Rh3—P2 | 154.43 (6) | C106—C105—C104 | 120.6 (2) |
B8—Rh3—P1 | 94.89 (7) | C106—C105—H105 | 119.7 |
B8—Rh3—P2 | 107.01 (7) | C101—C106—H106 | 120.1 |
B8—Rh3—B7 | 47.59 (9) | C105—C106—C101 | 119.9 (2) |
O31—Rh3—P1 | 85.43 (4) | C105—C106—H106 | 120.1 |
O31—Rh3—P2 | 78.95 (5) | C108—C107—P1 | 122.52 (16) |
O31—Rh3—C2 | 96.54 (7) | C112—C107—P1 | 117.62 (16) |
O31—Rh3—B4 | 133.01 (8) | C112—C107—C108 | 119.0 (2) |
O31—Rh3—B7 | 126.52 (8) | C107—C108—H108 | 119.7 |
O31—Rh3—B8 | 173.86 (8) | C109—C108—C107 | 120.6 (2) |
C1—B4—Rh3 | 65.90 (11) | C109—C108—H108 | 119.7 |
C1—B4—H4 | 119.7 (13) | C108—C109—H109 | 120.1 |
C1—B4—B5 | 57.44 (13) | C110—C109—C108 | 119.8 (2) |
C1—B4—B8 | 104.62 (17) | C110—C109—H109 | 120.1 |
C1—B4—B9 | 103.14 (17) | C109—C110—H110 | 120.0 |
Rh3—B4—H4 | 113.8 (14) | C109—C110—C111 | 120.0 (2) |
B5—B4—Rh3 | 119.58 (15) | C111—C110—H110 | 120.0 |
B5—B4—H4 | 111.1 (14) | C110—C111—H111 | 119.7 |
B5—B4—B8 | 108.24 (17) | C112—C111—C110 | 120.6 (2) |
B8—B4—Rh3 | 66.55 (11) | C112—C111—H111 | 119.7 |
B8—B4—H4 | 131.7 (13) | C107—C112—H112 | 120.0 |
B9—B4—Rh3 | 120.33 (16) | C111—C112—C107 | 120.1 (2) |
B9—B4—H4 | 120.9 (13) | C111—C112—H112 | 120.0 |
B9—B4—B5 | 59.81 (14) | C114—C113—P1 | 121.47 (17) |
B9—B4—B8 | 60.18 (14) | C114—C113—C118 | 119.3 (2) |
C1—B5—B4 | 58.76 (13) | C118—C113—P1 | 118.97 (17) |
C1—B5—H5 | 121.1 (13) | C113—C114—H114 | 119.8 |
C1—B5—B6 | 60.09 (14) | C113—C114—C115 | 120.4 (2) |
C1—B5—B9 | 103.47 (18) | C115—C114—H114 | 119.8 |
C1—B5—B10 | 105.25 (18) | C114—C115—H115 | 120.0 |
B4—B5—H5 | 118.8 (14) | C116—C115—C114 | 119.9 (2) |
B6—B5—B4 | 109.65 (18) | C116—C115—H115 | 120.0 |
B6—B5—H5 | 120.4 (13) | C115—C116—H116 | 120.0 |
B6—B5—B9 | 108.13 (19) | C115—C116—C117 | 120.0 (2) |
B6—B5—B10 | 60.07 (15) | C117—C116—H116 | 120.0 |
B9—B5—B4 | 58.93 (14) | C116—C117—H117 | 119.9 |
B9—B5—H5 | 125.4 (13) | C118—C117—C116 | 120.2 (2) |
B10—B5—B4 | 108.17 (18) | C118—C117—H117 | 119.9 |
B10—B5—H5 | 125.8 (14) | C113—C118—H118 | 119.9 |
B10—B5—B9 | 60.14 (15) | C117—C118—C113 | 120.2 (2) |
C1—B6—B5 | 58.13 (14) | C117—C118—H118 | 119.9 |
C1—B6—H6 | 120.8 (13) | C202—C201—P2 | 117.99 (16) |
C1—B6—B10 | 103.93 (17) | C206—C201—P2 | 123.43 (17) |
C1—B6—B11 | 103.95 (17) | C206—C201—C202 | 118.6 (2) |
C2—B6—C1 | 56.50 (13) | C201—C202—H202 | 119.6 |
C2—B6—B5 | 103.61 (17) | C203—C202—C201 | 120.8 (2) |
C2—B6—H6 | 119.0 (13) | C203—C202—H202 | 119.6 |
C2—B6—B10 | 103.50 (17) | C202—C203—H203 | 120.1 |
C2—B6—B11 | 57.79 (14) | C202—C203—C204 | 119.7 (2) |
B5—B6—H6 | 125.8 (13) | C204—C203—H203 | 120.1 |
B5—B6—B10 | 60.28 (15) | C203—C204—H204 | 120.0 |
B5—B6—B11 | 108.59 (18) | C205—C204—C203 | 120.1 (2) |
B10—B6—H6 | 129.9 (13) | C205—C204—H204 | 120.0 |
B11—B6—H6 | 121.7 (13) | C204—C205—H205 | 119.8 |
B11—B6—B10 | 60.49 (15) | C204—C205—C206 | 120.5 (2) |
C2—B7—Rh3 | 66.17 (11) | C206—C205—H205 | 119.8 |
C2—B7—H7 | 120.6 (13) | C201—C206—H206 | 119.9 |
C2—B7—B8 | 105.33 (17) | C205—C206—C201 | 120.3 (2) |
C2—B7—B11 | 57.82 (13) | C205—C206—H206 | 119.9 |
C2—B7—B12 | 103.76 (17) | C208—C207—P2 | 120.85 (17) |
Rh3—B7—H7 | 112.7 (14) | C208—C207—C212 | 118.3 (2) |
B8—B7—Rh3 | 65.82 (11) | C212—C207—P2 | 120.77 (17) |
B8—B7—H7 | 129.2 (14) | C207—C208—H208 | 119.7 |
B11—B7—Rh3 | 119.97 (15) | C209—C208—C207 | 120.6 (2) |
B11—B7—H7 | 113.0 (14) | C209—C208—H208 | 119.7 |
B11—B7—B8 | 109.10 (18) | C208—C209—H209 | 119.6 |
B12—B7—Rh3 | 119.56 (15) | C210—C209—C208 | 120.8 (2) |
B12—B7—H7 | 121.5 (14) | C210—C209—H209 | 119.6 |
B12—B7—B8 | 60.19 (14) | C209—C210—H210 | 120.4 |
B12—B7—B11 | 60.30 (14) | C209—C210—C211 | 119.3 (2) |
Rh3—B8—H8 | 116.4 (12) | C211—C210—H210 | 120.4 |
B4—B8—Rh3 | 65.14 (10) | C210—C211—H211 | 119.8 |
B4—B8—H8 | 126.6 (12) | C210—C211—C212 | 120.4 (2) |
B7—B8—Rh3 | 66.58 (10) | C212—C211—H211 | 119.8 |
B7—B8—B4 | 106.26 (16) | C207—C212—H212 | 119.7 |
B7—B8—H8 | 123.6 (12) | C211—C212—C207 | 120.6 (2) |
B9—B8—Rh3 | 117.42 (14) | C211—C212—H212 | 119.7 |
B9—B8—B4 | 58.28 (14) | C214—C213—P2 | 122.89 (17) |
B9—B8—B7 | 105.34 (17) | C214—C213—C218 | 118.9 (2) |
B9—B8—H8 | 117.6 (12) | C218—C213—P2 | 118.18 (16) |
B12—B8—Rh3 | 118.74 (14) | C213—C214—H214 | 119.9 |
B12—B8—B4 | 105.78 (17) | C213—C214—C215 | 120.3 (2) |
B12—B8—B7 | 58.47 (14) | C215—C214—H214 | 119.9 |
B12—B8—H8 | 115.3 (12) | C214—C215—H215 | 119.7 |
B12—B8—B9 | 59.39 (14) | C216—C215—C214 | 120.5 (2) |
B4—B9—B5 | 61.26 (14) | C216—C215—H215 | 119.7 |
B4—B9—B8 | 61.54 (14) | C215—C216—H216 | 120.1 |
B4—B9—H9 | 119.7 (14) | C215—C216—C217 | 119.9 (2) |
B4—B9—B10 | 109.66 (17) | C217—C216—H216 | 120.1 |
B4—B9—B12 | 108.93 (18) | C216—C217—H217 | 120.1 |
B5—B9—B8 | 110.46 (17) | C218—C217—C216 | 119.8 (2) |
B5—B9—H9 | 120.0 (13) | C218—C217—H217 | 120.1 |
B8—B9—H9 | 120.8 (14) | C213—C218—H218 | 119.7 |
B10—B9—B5 | 59.66 (15) | C217—C218—C213 | 120.5 (2) |
B10—B9—B8 | 109.89 (18) | C217—C218—H218 | 119.7 |
B10—B9—H9 | 120.9 (14) | | |
| | | |
P1—C101—C102—C103 | 173.70 (17) | B5—B9—B12—B8 | 103.83 (18) |
P1—C101—C106—C105 | −172.80 (18) | B5—B9—B12—B10 | −37.42 (17) |
P1—C107—C108—C109 | 169.21 (18) | B5—B9—B12—B11 | −0.1 (2) |
P1—C107—C112—C111 | −169.17 (17) | B5—B10—B11—C2 | 4.2 (2) |
P1—C113—C114—C115 | 175.69 (18) | B5—B10—B11—B6 | −37.13 (17) |
P1—C113—C118—C117 | −176.25 (17) | B5—B10—B11—B7 | 64.9 (2) |
C1—C2—B6—B5 | −35.74 (15) | B5—B10—B11—B12 | 100.99 (19) |
C1—C2—B6—B10 | −97.93 (18) | B5—B10—B12—B7 | −63.2 (2) |
C1—C2—B6—B11 | −139.34 (17) | B5—B10—B12—B8 | 2.3 (2) |
C1—C2—B7—Rh3 | −52.97 (14) | B5—B10—B12—B9 | 37.69 (17) |
C1—C2—B7—B8 | 1.2 (2) | B5—B10—B12—B11 | −100.28 (19) |
C1—C2—B7—B11 | 104.41 (19) | B6—C1—C2—Rh3 | −162.30 (13) |
C1—C2—B7—B12 | 63.6 (2) | B6—C1—C2—B7 | −108.31 (19) |
C1—C2—B11—B6 | 38.29 (17) | B6—C1—C2—B11 | −38.44 (17) |
C1—C2—B11—B7 | −105.09 (18) | B6—C1—B4—Rh3 | 122.50 (16) |
C1—C2—B11—B10 | −3.0 (2) | B6—C1—B4—B5 | −35.51 (18) |
C1—C2—B11—B12 | −65.1 (2) | B6—C1—B4—B8 | 67.0 (2) |
C1—B4—B5—B6 | 33.30 (16) | B6—C1—B4—B9 | 4.9 (2) |
C1—B4—B5—B9 | 133.12 (19) | B6—C1—B5—B4 | 143.38 (18) |
C1—B4—B5—B10 | 97.17 (19) | B6—C1—B5—B9 | 103.37 (19) |
C1—B4—B8—Rh3 | 55.04 (12) | B6—C1—B5—B10 | 41.11 (16) |
C1—B4—B8—B7 | 1.3 (2) | B6—C2—B7—Rh3 | −121.46 (17) |
C1—B4—B8—B9 | −96.97 (18) | B6—C2—B7—B8 | −67.3 (2) |
C1—B4—B8—B12 | −59.78 (19) | B6—C2—B7—B11 | 35.92 (18) |
C1—B4—B9—B5 | −39.18 (16) | B6—C2—B7—B12 | −4.9 (2) |
C1—B4—B9—B8 | 99.49 (17) | B6—C2—B11—B7 | −143.38 (18) |
C1—B4—B9—B10 | −3.1 (2) | B6—C2—B11—B10 | −41.29 (16) |
C1—B4—B9—B12 | 61.2 (2) | B6—C2—B11—B12 | −103.39 (19) |
C1—B5—B6—C2 | 34.99 (15) | B6—B5—B9—B4 | 102.47 (19) |
C1—B5—B6—B10 | 132.95 (18) | B6—B5—B9—B8 | 64.2 (2) |
C1—B5—B6—B11 | 95.18 (18) | B6—B5—B9—B10 | −37.50 (17) |
C1—B5—B9—B4 | 39.92 (16) | B6—B5—B9—B12 | 0.2 (2) |
C1—B5—B9—B8 | 1.6 (2) | B6—B5—B10—B9 | 138.12 (19) |
C1—B5—B9—B10 | −100.05 (19) | B6—B5—B10—B11 | 37.15 (17) |
C1—B5—B9—B12 | −62.4 (2) | B6—B5—B10—B12 | 100.58 (19) |
C1—B5—B10—B6 | −41.12 (16) | B6—B10—B11—C2 | 41.36 (16) |
C1—B5—B10—B9 | 97.00 (19) | B6—B10—B11—B7 | 102.03 (18) |
C1—B5—B10—B11 | −4.0 (2) | B6—B10—B11—B12 | 138.12 (18) |
C1—B5—B10—B12 | 59.5 (2) | B6—B10—B12—B7 | −0.1 (2) |
C1—B6—B10—B5 | 39.83 (16) | B6—B10—B12—B8 | 65.3 (2) |
C1—B6—B10—B9 | 2.3 (2) | B6—B10—B12—B9 | 100.70 (19) |
C1—B6—B10—B11 | −98.33 (18) | B6—B10—B12—B11 | −37.27 (17) |
C1—B6—B10—B12 | −60.9 (2) | B6—B11—B12—B7 | −101.78 (19) |
C1—B6—B11—C2 | −34.04 (15) | B6—B11—B12—B8 | −64.4 (2) |
C1—B6—B11—B7 | −1.7 (2) | B6—B11—B12—B9 | −0.1 (2) |
C1—B6—B11—B10 | 98.31 (18) | B6—B11—B12—B10 | 37.32 (17) |
C1—B6—B11—B12 | 60.8 (2) | B7—C2—B6—C1 | 102.76 (19) |
P2—C201—C202—C203 | −177.24 (18) | B7—C2—B6—B5 | 67.0 (2) |
P2—C201—C206—C205 | 176.63 (17) | B7—C2—B6—B10 | 4.8 (2) |
P2—C207—C208—C209 | −177.74 (18) | B7—C2—B6—B11 | −36.58 (18) |
P2—C207—C212—C211 | 178.36 (17) | B7—C2—B11—B6 | 143.38 (18) |
P2—C213—C214—C215 | 176.81 (18) | B7—C2—B11—B10 | 102.08 (18) |
P2—C213—C218—C217 | −178.32 (19) | B7—C2—B11—B12 | 39.99 (16) |
C2—C1—B4—Rh3 | 54.84 (14) | B7—B8—B9—B4 | −99.89 (17) |
C2—C1—B4—B5 | −103.16 (19) | B7—B8—B9—B5 | −61.7 (2) |
C2—C1—B4—B8 | −0.6 (2) | B7—B8—B9—B10 | 2.3 (2) |
C2—C1—B4—B9 | −62.8 (2) | B7—B8—B9—B12 | 37.60 (15) |
C2—C1—B5—B4 | 104.48 (18) | B7—B8—B12—B9 | −136.35 (18) |
C2—C1—B5—B6 | −38.90 (17) | B7—B8—B12—B10 | −101.22 (19) |
C2—C1—B5—B9 | 64.5 (2) | B7—B8—B12—B11 | −37.14 (17) |
C2—C1—B5—B10 | 2.2 (2) | B7—B11—B12—B8 | 37.40 (17) |
C2—C1—B6—B5 | 138.05 (18) | B7—B11—B12—B9 | 101.70 (19) |
C2—C1—B6—B10 | 97.14 (18) | B7—B11—B12—B10 | 139.10 (19) |
C2—C1—B6—B11 | 34.62 (15) | B8—B4—B5—C1 | −96.01 (18) |
C2—B6—B10—B5 | 98.14 (18) | B8—B4—B5—B6 | −62.7 (2) |
C2—B6—B10—B9 | 60.7 (2) | B8—B4—B5—B9 | 37.11 (16) |
C2—B6—B10—B11 | −40.02 (16) | B8—B4—B5—B10 | 1.2 (2) |
C2—B6—B10—B12 | −2.6 (2) | B8—B4—B9—B5 | −138.67 (18) |
C2—B6—B11—B7 | 32.38 (16) | B8—B4—B9—B10 | −102.5 (2) |
C2—B6—B11—B10 | 132.35 (18) | B8—B4—B9—B12 | −38.28 (16) |
C2—B6—B11—B12 | 94.87 (19) | B8—B7—B11—C2 | 96.47 (18) |
C2—B7—B8—Rh3 | −54.39 (13) | B8—B7—B11—B6 | 63.4 (2) |
C2—B7—B8—B4 | −1.5 (2) | B8—B7—B11—B10 | 0.0 (2) |
C2—B7—B8—B9 | 59.3 (2) | B8—B7—B11—B12 | −36.57 (16) |
C2—B7—B8—B12 | 97.31 (18) | B8—B7—B12—B9 | 39.29 (17) |
C2—B7—B11—B6 | −33.09 (16) | B8—B7—B12—B10 | 102.84 (19) |
C2—B7—B11—B10 | −96.43 (19) | B8—B7—B12—B11 | 139.54 (18) |
C2—B7—B11—B12 | −133.03 (19) | B8—B9—B10—B5 | −102.66 (19) |
C2—B7—B12—B8 | −99.98 (17) | B8—B9—B10—B6 | −65.4 (2) |
C2—B7—B12—B9 | −60.7 (2) | B8—B9—B10—B11 | −2.3 (2) |
C2—B7—B12—B10 | 2.9 (2) | B8—B9—B10—B12 | 35.25 (16) |
C2—B7—B12—B11 | 39.57 (16) | B8—B9—B12—B7 | −39.68 (16) |
C2—B11—B12—B7 | −39.55 (16) | B8—B9—B12—B10 | −141.25 (17) |
C2—B11—B12—B8 | −2.2 (2) | B8—B9—B12—B11 | −103.90 (18) |
C2—B11—B12—B9 | 62.1 (2) | B9—B4—B5—C1 | −133.12 (19) |
C2—B11—B12—B10 | 99.55 (19) | B9—B4—B5—B6 | −99.8 (2) |
Rh3—P1—C101—C102 | −76.38 (17) | B9—B4—B5—B10 | −35.95 (17) |
Rh3—P1—C101—C106 | 97.27 (18) | B9—B4—B8—Rh3 | 152.01 (15) |
Rh3—P1—C107—C108 | 139.30 (16) | B9—B4—B8—B7 | 98.26 (18) |
Rh3—P1—C107—C112 | −51.64 (19) | B9—B4—B8—B12 | 37.19 (16) |
Rh3—P1—C113—C114 | 17.7 (2) | B9—B5—B6—C1 | −95.42 (19) |
Rh3—P1—C113—C118 | −167.90 (15) | B9—B5—B6—C2 | −60.4 (2) |
Rh3—C1—C2—B6 | 162.30 (13) | B9—B5—B6—B10 | 37.53 (17) |
Rh3—C1—C2—B7 | 53.99 (14) | B9—B5—B6—B11 | −0.2 (2) |
Rh3—C1—C2—B11 | 123.85 (16) | B9—B5—B10—B6 | −138.12 (19) |
Rh3—C1—B4—B5 | −158.01 (15) | B9—B5—B10—B11 | −100.96 (19) |
Rh3—C1—B4—B8 | −55.45 (12) | B9—B5—B10—B12 | −37.54 (17) |
Rh3—C1—B4—B9 | −117.62 (15) | B9—B8—B12—B7 | 136.35 (18) |
Rh3—C1—B5—B4 | 25.90 (17) | B9—B8—B12—B10 | 35.13 (17) |
Rh3—C1—B5—B6 | −117.49 (19) | B9—B8—B12—B11 | 99.2 (2) |
Rh3—C1—B5—B9 | −14.1 (2) | B9—B10—B11—C2 | −59.3 (2) |
Rh3—C1—B5—B10 | −76.4 (2) | B9—B10—B11—B6 | −100.64 (19) |
Rh3—C1—B6—C2 | −20.98 (16) | B9—B10—B11—B7 | 1.4 (2) |
Rh3—C1—B6—B5 | 117.08 (19) | B9—B10—B11—B12 | 37.48 (16) |
Rh3—C1—B6—B10 | 76.2 (2) | B9—B10—B12—B7 | −100.84 (19) |
Rh3—C1—B6—B11 | 13.6 (2) | B9—B10—B12—B8 | −35.39 (16) |
Rh3—P2—C201—C202 | −98.22 (17) | B9—B10—B12—B11 | −137.97 (18) |
Rh3—P2—C201—C206 | 82.64 (19) | B10—B5—B6—C1 | −132.95 (18) |
Rh3—P2—C207—C208 | 114.23 (18) | B10—B5—B6—C2 | −97.96 (18) |
Rh3—P2—C207—C212 | −62.25 (18) | B10—B5—B6—B11 | −37.77 (17) |
Rh3—P2—C213—C214 | 4.2 (2) | B10—B5—B9—B4 | 139.97 (19) |
Rh3—P2—C213—C218 | −177.81 (15) | B10—B5—B9—B8 | 101.7 (2) |
Rh3—C2—B6—C1 | 20.41 (15) | B10—B5—B9—B12 | 37.69 (17) |
Rh3—C2—B6—B5 | −15.3 (2) | B10—B6—B11—C2 | −132.35 (18) |
Rh3—C2—B6—B10 | −77.5 (2) | B10—B6—B11—B7 | −99.97 (19) |
Rh3—C2—B6—B11 | −118.93 (18) | B10—B6—B11—B12 | −37.48 (17) |
Rh3—C2—B7—B8 | 54.18 (13) | B10—B9—B12—B7 | 101.57 (18) |
Rh3—C2—B7—B11 | 157.38 (15) | B10—B9—B12—B8 | 141.25 (17) |
Rh3—C2—B7—B12 | 116.55 (15) | B10—B9—B12—B11 | 37.35 (17) |
Rh3—C2—B11—B6 | 116.1 (2) | B10—B11—B12—B7 | −139.10 (18) |
Rh3—C2—B11—B7 | −27.30 (18) | B10—B11—B12—B8 | −101.7 (2) |
Rh3—C2—B11—B10 | 74.8 (2) | B10—B11—B12—B9 | −37.40 (17) |
Rh3—C2—B11—B12 | 12.7 (3) | B11—C2—B6—C1 | 139.34 (17) |
Rh3—B4—B5—C1 | −23.15 (15) | B11—C2—B6—B5 | 103.60 (18) |
Rh3—B4—B5—B6 | 10.2 (2) | B11—C2—B6—B10 | 41.41 (16) |
Rh3—B4—B5—B9 | 109.97 (18) | B11—C2—B7—Rh3 | −157.38 (15) |
Rh3—B4—B5—B10 | 74.0 (2) | B11—C2—B7—B8 | −103.20 (18) |
Rh3—B4—B8—B7 | −53.75 (13) | B11—C2—B7—B12 | −40.82 (17) |
Rh3—B4—B8—B9 | −152.01 (15) | B11—B6—B10—B5 | 138.16 (19) |
Rh3—B4—B8—B12 | −114.82 (15) | B11—B6—B10—B9 | 100.7 (2) |
Rh3—B4—B9—B5 | −108.74 (19) | B11—B6—B10—B12 | 37.44 (17) |
Rh3—B4—B9—B8 | 29.92 (16) | B11—B7—B8—Rh3 | −115.09 (15) |
Rh3—B4—B9—B10 | −72.6 (2) | B11—B7—B8—B4 | −62.2 (2) |
Rh3—B4—B9—B12 | −8.4 (2) | B11—B7—B8—B9 | −1.4 (2) |
Rh3—B7—B8—B4 | 52.88 (13) | B11—B7—B8—B12 | 36.62 (16) |
Rh3—B7—B8—B9 | 113.68 (15) | B11—B7—B12—B8 | −139.54 (18) |
Rh3—B7—B8—B12 | 151.71 (15) | B11—B7—B12—B9 | −100.26 (19) |
Rh3—B7—B11—C2 | 23.97 (15) | B11—B7—B12—B10 | −36.71 (17) |
Rh3—B7—B11—B6 | −9.1 (2) | B11—B10—B12—B7 | 37.13 (17) |
Rh3—B7—B11—B10 | −72.5 (2) | B11—B10—B12—B8 | 102.58 (19) |
Rh3—B7—B11—B12 | −109.07 (18) | B11—B10—B12—B9 | 137.97 (18) |
Rh3—B7—B12—B8 | −29.81 (15) | B12—B7—B8—Rh3 | −151.71 (15) |
Rh3—B7—B12—B9 | 9.5 (2) | B12—B7—B8—B4 | −98.82 (18) |
Rh3—B7—B12—B10 | 73.0 (2) | B12—B7—B8—B9 | −38.03 (16) |
Rh3—B7—B12—B11 | 109.73 (18) | B12—B7—B11—C2 | 133.03 (19) |
Rh3—B8—B9—B4 | −28.67 (15) | B12—B7—B11—B6 | 99.9 (2) |
Rh3—B8—B9—B5 | 9.5 (2) | B12—B7—B11—B10 | 36.60 (17) |
Rh3—B8—B9—B10 | 73.5 (2) | B12—B8—B9—B4 | −137.48 (17) |
Rh3—B8—B9—B12 | 108.82 (17) | B12—B8—B9—B5 | −99.3 (2) |
Rh3—B8—B12—B7 | 29.74 (16) | B12—B8—B9—B10 | −35.30 (16) |
Rh3—B8—B12—B9 | −106.61 (17) | B12—B9—B10—B5 | −137.90 (18) |
Rh3—B8—B12—B10 | −71.5 (2) | B12—B9—B10—B6 | −100.66 (19) |
Rh3—B8—B12—B11 | −7.4 (2) | B12—B9—B10—B11 | −37.58 (16) |
B4—C1—C2—Rh3 | −54.37 (14) | B12—B10—B11—C2 | −96.76 (18) |
B4—C1—C2—B6 | 107.92 (18) | B12—B10—B11—B6 | −138.12 (18) |
B4—C1—C2—B7 | −0.4 (2) | B12—B10—B11—B7 | −36.09 (16) |
B4—C1—C2—B11 | 69.5 (2) | O32—N1—O31—Rh3 | 158.66 (15) |
B4—C1—B5—B6 | −143.38 (18) | O33—N1—O31—Rh3 | −22.5 (3) |
B4—C1—B5—B9 | −40.01 (17) | C101—P1—C107—C108 | 12.4 (2) |
B4—C1—B5—B10 | −102.28 (19) | C101—P1—C107—C112 | −178.56 (17) |
B4—C1—B6—C2 | −101.79 (19) | C101—P1—C113—C114 | 139.44 (18) |
B4—C1—B6—B5 | 36.26 (18) | C101—P1—C113—C118 | −46.1 (2) |
B4—C1—B6—B10 | −4.7 (2) | C101—C102—C103—C104 | −0.2 (3) |
B4—C1—B6—B11 | −67.2 (2) | C102—C101—C106—C105 | 0.7 (3) |
B4—B5—B6—C1 | −32.79 (16) | C102—C103—C104—C105 | 0.1 (4) |
B4—B5—B6—C2 | 2.2 (2) | C103—C104—C105—C106 | 0.4 (4) |
B4—B5—B6—B10 | 100.2 (2) | C104—C105—C106—C101 | −0.8 (4) |
B4—B5—B6—B11 | 62.4 (2) | C106—C101—C102—C103 | −0.2 (3) |
B4—B5—B9—B8 | −38.30 (17) | C107—P1—C101—C102 | 58.69 (19) |
B4—B5—B9—B10 | −139.97 (19) | C107—P1—C101—C106 | −127.66 (19) |
B4—B5—B9—B12 | −102.28 (19) | C107—P1—C113—C114 | −113.92 (19) |
B4—B5—B10—B6 | −102.68 (19) | C107—P1—C113—C118 | 60.53 (19) |
B4—B5—B10—B9 | 35.44 (17) | C107—C108—C109—C110 | −0.5 (3) |
B4—B5—B10—B11 | −65.5 (2) | C108—C107—C112—C111 | 0.3 (3) |
B4—B5—B10—B12 | −2.1 (2) | C108—C109—C110—C111 | 0.2 (4) |
B4—B8—B9—B5 | 38.17 (17) | C109—C110—C111—C112 | 0.4 (4) |
B4—B8—B9—B10 | 102.18 (19) | C110—C111—C112—C107 | −0.6 (3) |
B4—B8—B9—B12 | 137.48 (17) | C112—C107—C108—C109 | 0.3 (3) |
B4—B8—B12—B7 | 99.67 (17) | C113—P1—C101—C102 | 160.35 (17) |
B4—B8—B12—B9 | −36.68 (15) | C113—P1—C101—C106 | −26.0 (2) |
B4—B8—B12—B10 | −1.5 (2) | C113—P1—C107—C108 | −97.11 (19) |
B4—B8—B12—B11 | 62.5 (2) | C113—P1—C107—C112 | 71.94 (18) |
B4—B9—B10—B5 | −36.79 (17) | C113—C114—C115—C116 | 0.2 (3) |
B4—B9—B10—B6 | 0.5 (2) | C114—C113—C118—C117 | −1.7 (3) |
B4—B9—B10—B11 | 63.5 (2) | C114—C115—C116—C117 | −1.3 (4) |
B4—B9—B10—B12 | 101.11 (19) | C115—C116—C117—C118 | 0.9 (3) |
B4—B9—B12—B7 | −0.8 (2) | C116—C117—C118—C113 | 0.6 (3) |
B4—B9—B12—B8 | 38.91 (16) | C118—C113—C114—C115 | 1.3 (3) |
B4—B9—B12—B10 | −102.34 (19) | C201—P2—C207—C208 | −118.55 (19) |
B4—B9—B12—B11 | −65.0 (2) | C201—P2—C207—C212 | 64.97 (19) |
B5—C1—C2—Rh3 | −123.32 (15) | C201—P2—C213—C214 | −126.9 (2) |
B5—C1—C2—B6 | 38.98 (17) | C201—P2—C213—C218 | 51.0 (2) |
B5—C1—C2—B7 | −69.3 (2) | C201—C202—C203—C204 | 0.3 (4) |
B5—C1—C2—B11 | 0.5 (2) | C202—C201—C206—C205 | −2.5 (3) |
B5—C1—B4—Rh3 | 158.01 (15) | C202—C203—C204—C205 | −2.0 (4) |
B5—C1—B4—B8 | 102.55 (18) | C203—C204—C205—C206 | 1.4 (4) |
B5—C1—B4—B9 | 40.38 (17) | C204—C205—C206—C201 | 0.9 (4) |
B5—C1—B6—C2 | −138.05 (18) | C206—C201—C202—C203 | 1.9 (3) |
B5—C1—B6—B10 | −40.91 (17) | C207—P2—C201—C202 | 141.30 (17) |
B5—C1—B6—B11 | −103.44 (19) | C207—P2—C201—C206 | −37.8 (2) |
B5—B4—B8—Rh3 | 115.06 (16) | C207—P2—C213—C214 | 124.14 (19) |
B5—B4—B8—B7 | 61.3 (2) | C207—P2—C213—C218 | −57.9 (2) |
B5—B4—B8—B9 | −36.95 (16) | C207—C208—C209—C210 | −0.3 (4) |
B5—B4—B8—B12 | 0.2 (2) | C208—C207—C212—C211 | 1.8 (3) |
B5—B4—B9—B8 | 138.67 (18) | C208—C209—C210—C211 | 1.1 (4) |
B5—B4—B9—B10 | 36.13 (18) | C209—C210—C211—C212 | −0.5 (4) |
B5—B4—B9—B12 | 100.39 (19) | C210—C211—C212—C207 | −1.0 (3) |
B5—B6—B10—B9 | −37.49 (18) | C212—C207—C208—C209 | −1.2 (3) |
B5—B6—B10—B11 | −138.16 (19) | C213—P2—C201—C202 | 34.57 (19) |
B5—B6—B10—B12 | −100.7 (2) | C213—P2—C201—C206 | −144.57 (19) |
B5—B6—B11—C2 | −94.68 (19) | C213—P2—C207—C208 | −14.4 (2) |
B5—B6—B11—B7 | −62.3 (2) | C213—P2—C207—C212 | 169.08 (18) |
B5—B6—B11—B10 | 37.67 (17) | C213—C214—C215—C216 | 1.3 (3) |
B5—B6—B11—B12 | 0.2 (2) | C214—C213—C218—C217 | −0.3 (3) |
B5—B9—B10—B6 | 37.25 (17) | C214—C215—C216—C217 | 0.0 (4) |
B5—B9—B10—B11 | 100.33 (19) | C215—C216—C217—C218 | −1.4 (4) |
B5—B9—B10—B12 | 137.90 (18) | C216—C217—C218—C213 | 1.6 (4) |
B5—B9—B12—B7 | 64.2 (2) | C218—C213—C214—C215 | −1.1 (3) |
Vertex-to-centroid distances (VCD, Å) and vertex-to-H distances (BHD, Å) in
the prostructure and the final structure of (I) topVertex | VCD analysis | | BHD analysis | |
| Prostructure | Final structure | Prostructure | Final structure |
1 | 1.555 (4) | 1.571 (3) | 0.44 (4) | 0.93 (2) |
2 | 1.548 (3) | 1.556 (2) | 0.22 (4) | 0.89 (3) |
3 | 1.717 (3) | 1.717 (2) | 1.05 (3) | 1.07 (3) |
4 | 1.694 (3) | 1.695 (3) | 1.05 (3) | 1.10 (3) |
5 | 1.722 (3) | 1.723 (3) | 1.08 (3) | 1.11 (2) |
6 | 1.701 (3) | 1.701 (3) | 1.02 (3) | 1.02 (2) |
7 | 1.735 (3) | 1.736 (3) | 1.15 (3) | 1.17 (2) |
8 | 1.650 (3) | 1.654 (2) | 1.10 (3) | 1.10 (2) |
9 | 1.683 (3) | 1.686 (3) | 1.02 (3) | 1.02 (3) |
10 | 1.699 (3) | 1.700 (3) | 1.08 (3) | 1.10 (3) |
11 | 1.654 (4) | 1.658 (4) | 1.12 (4) | 1.15 (2) |
Literature 3-L-3,3-L'2-3,1,2-closo-MC2B9H11
species in which ligand L' has a greater trans influence than
ligand L. The parameter θ (°) describes the exopolyhedral ligand
orientation as described in the text. topCSD refcode | M | L | L' | θ | Reference |
CEHCEX | Rua | Cl | PPh3 | -12.9 (3) | Chizhevsky et al. (1999) |
NITWOC | Rh | Cl | PPh3 | -12.4 (3) | Chizhevsky et al. (1997) |
TELCIW | Rh | Cl | PPh3 | 12.6 (4) | Ferguson et al. (1996a) |
TUBLUX | Co | Cl | PPh2Me | -15.5 (3) | Hendershot et al. (1996) |
ZOTVOT | Rh | Cl | PPh2Me | -9.1 (2) | Ferguson et al. (1996b) |
ZOTVIN | Rhb | NCMe | PPh2Me | -8.1 (2) | Ferguson et al. (1996bb) |
HIZQIQ | Ru | PhC≡CMec | CO | 5.5 (2) | Jeffery et al. (1998) |
MEFNEQ | Ru | NCMe | CO | -6.2 (2) | Ellis et al. (2000) |
ZEPYIC | Rua | Cl | CO | 9.6 (3) | Anderson et al. (1995) |
Notes: (a) in these compounds, the metallacarborane is monoanionic;
(b) in this compound, the metallacarborane is monocationic;
(c) the coordinates of L were taken as the mid-point of
the C≡C bond. |
Selected geometric parameters (Å, °). topRh3—C1 | 2.184 (2) | Rh3—P1 | 2.3789 (6) |
Rh3—C2 | 2.208 (2) | Rh3—P2 | 2.3931 (6) |
Rh3—B7 | 2.256 (2) | Rh3—O31 | 2.1982 (14) |
Rh3—B8 | 2.243 (2) | O31—N1 | 1.265 (2) |
Rh3—B4 | 2.219 (2) | N1—O32 | 1.231 (2) |
C1—C2 | 1.639 (3) | N1—O33 | 1.234 (3) |
| | | |
P1—Rh3—P2 | 99.23 (2) | O31—N1—O32 | 117.74 (19) |
P1—Rh3—O31 | 85.43 (4) | O31—N1—O33 | 119.99 (19) |
P2—Rh3—O31 | 78.95 (5) | O32—N1—O33 | 122.3 (2) |
Rh3—O31—N1 | 130.71 (14) | | |