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In the title compound, C24H20P+·C16H20B9-, the presence of the C2 spacer of the phenyl­ethynyl group reduces the intramolecular crowding between the two phenyl groups of the carborane-cage anion. The position of the B atom connected to both cage C atoms is disordered.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680101902X/ob6079sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680101902X/ob6079Isup2.hkl
Contains datablock I

CCDC reference: 177205

Key indicators

  • Single-crystal X-ray study
  • T = 160 K
  • Mean [sigma](C-C) = 0.005 Å
  • H-atom completeness 98%
  • Disorder in main residue
  • R factor = 0.087
  • wR factor = 0.181
  • Data-to-parameter ratio = 14.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.94 From the CIF: _reflns_number_total 11336 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 12778 Completeness (_total/calc) 88.71% Alert B: < 90% complete (theta max?)
Author response: The crystal was weakly diffracting such that little was observed beyond 45 degrees in 2 theta so 2 theta max was reduced to 47 degrees to reduce the time for data collection. Recalculation at 2 theta max of 47 degrees gave: _diffrn_reflns_theta_full 23.5 _diffrn_measured_fraction_theta_full 0.991 Even with the reduction in max 2 theta, data collection took nearly 2 weeks and we had a very long queue for the machine at the time

Yellow Alert Alert Level C:
PLAT_301 Alert C Main Residue Disorder ........................ 2.00 Perc. PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(72) - C(73) = 1.44 Ang. PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(72') - C(73') = 1.46 Ang. General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C40 H40 B9 P1 Atom count from the _atom_site data: C40 H39 B9 P1 CELLZ_01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C40 H40 B9 P TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 160.00 160.00 0.00 H 160.00 156.00 4.00 B 36.00 36.00 0.00 P 4.00 4.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional?
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
3 Alert Level C = Please check

Computing details top

Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
C24H20P+·C16H20B9Z = 4
Mr = 648.98F(000) = 1360
Triclinic, P1Dx = 1.179 Mg m3
a = 10.063 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 19.007 (4) ÅCell parameters from 37 reflections
c = 20.344 (4) Åθ = 2.2–10.7°
α = 71.469 (14)°µ = 0.10 mm1
β = 83.522 (16)°T = 160 K
γ = 84.235 (16)°Plate, colourless
V = 3657.1 (13) Å30.90 × 0.30 × 0.10 mm
Data collection top
Bruker P4
diffractometer
4545 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.092
Graphite monochromatorθmax = 24.9°, θmin = 2.0°
ω scansh = 111
Absorption correction: ψ scan
(North et al., 1968)
k = 2120
Tmin = 0.925, Tmax = 0.990l = 2323
14197 measured reflections3 standard reflections every 97 reflections
11336 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.087Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.181H atoms treated by a mixture of independent and constrained refinement
S = 0.97 w = 1/[σ2(Fo2) + (0.0505P)2]
where P = (Fo2 + 2Fc2)/3
11336 reflections(Δ/σ)max < 0.001
764 parametersΔρmax = 0.23 e Å3
0 restraintsΔρmin = 0.30 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
B10.0959 (8)0.9255 (6)0.1659 (4)0.073 (3)
H10.00260.89990.13670.087*
B20.1183 (7)0.9581 (5)0.2579 (4)0.062 (3)
H20.04090.95220.29090.074*
B30.2074 (12)0.8847 (6)0.2108 (6)0.038 (3)0.60
H30.18890.82810.21230.046*0.60
B40.2575 (8)0.8948 (4)0.1370 (4)0.056 (2)
H40.27490.84610.08970.067*
B50.1870 (7)0.9815 (4)0.1342 (4)0.050 (2)
H50.15300.99110.08320.060*
B60.1027 (8)1.0232 (6)0.2126 (4)0.072 (3)
H60.01131.06250.21520.086*
C70.2849 (6)0.9515 (3)0.2776 (3)0.0395 (16)
C80.3642 (5)0.9163 (3)0.2095 (3)0.0327 (15)
B90.3564 (7)0.9729 (4)0.1619 (3)0.0371 (19)
H90.43950.97500.13040.045*
B100.2576 (8)1.0544 (4)0.2057 (3)0.048 (2)
H100.26901.11080.20150.058*
B110.2195 (7)1.0368 (4)0.2838 (4)0.047 (2)
H110.20901.08170.33460.056*
B120.3652 (18)1.0126 (11)0.2514 (9)0.051 (6)0.40
H120.45331.04380.28060.062*0.40
C710.3385 (6)0.9303 (3)0.3375 (3)0.0391 (16)
C720.3878 (6)0.9080 (3)0.3845 (3)0.0404 (17)
C730.4442 (6)0.8787 (4)0.4395 (3)0.0417 (17)
C740.4413 (6)0.9228 (4)0.5085 (3)0.0539 (19)
H74A0.40340.97260.51970.065*
C750.4950 (8)0.8930 (6)0.5612 (4)0.079 (3)
H75B0.49230.92270.60850.094*
C760.5519 (9)0.8211 (7)0.5454 (6)0.098 (4)
H76B0.58850.80150.58160.117*
C770.5551 (8)0.7792 (5)0.4789 (5)0.088 (3)
H77B0.59350.72960.46840.105*
C780.5031 (6)0.8067 (4)0.4245 (4)0.0547 (19)
H78B0.50800.77630.37750.066*
C810.4910 (6)0.8694 (3)0.2173 (3)0.0373 (16)
C820.6050 (7)0.9044 (4)0.2525 (3)0.0495 (18)
H82A0.60150.95700.27170.059*
C830.7244 (7)0.8622 (5)0.2597 (3)0.065 (2)
H83B0.80240.88630.28310.078*
C840.7299 (8)0.7849 (5)0.2327 (4)0.073 (3)
H84B0.81080.75620.23840.087*
C850.6193 (8)0.7512 (4)0.1983 (3)0.064 (2)
H85A0.62380.69850.17950.077*
C860.4976 (6)0.7919 (4)0.1896 (3)0.0454 (17)
H86B0.42090.76710.16530.054*
B1'0.2783 (8)0.5687 (5)0.6557 (4)0.056 (2)
H1'0.36460.59270.62330.067*
B2'0.2976 (8)0.5373 (5)0.7473 (4)0.057 (2)
H2'0.39690.54200.77720.068*
B3'0.2148 (9)0.6134 (5)0.7042 (5)0.037 (3)0.70
H3'0.25850.66960.70560.044*0.70
B4'0.1187 (7)0.6029 (4)0.6315 (4)0.045 (2)
H4'0.09770.65190.58450.055*
B5'0.1453 (7)0.5142 (4)0.6280 (4)0.044 (2)
H5'0.14310.50370.57680.053*
B6'0.2572 (8)0.4718 (5)0.7019 (4)0.059 (3)
H6'0.33090.43170.70130.071*
C7'0.1475 (5)0.5470 (3)0.7718 (3)0.0334 (15)
C8'0.0453 (6)0.5814 (3)0.7070 (3)0.0305 (15)
B9'0.0028 (7)0.5256 (4)0.6601 (3)0.0341 (18)
H9'0.10560.52480.63280.041*
B10'0.0864 (8)0.4431 (4)0.7017 (4)0.049 (2)
H10'0.04390.38760.69790.059*
B11'0.1787 (8)0.4615 (4)0.7775 (4)0.050 (2)
H11'0.19980.41720.82830.060*
B12'0.0440 (3)0.48435 (17)0.75325 (17)0.034 (6)*0.30
H12'0.02920.45000.79040.041*0.30
C71'0.1374 (3)0.56881 (17)0.83280 (17)0.0356 (16)
C72'0.1201 (3)0.58974 (17)0.87964 (17)0.0371 (16)
C73'0.0970 (3)0.61911 (17)0.93502 (17)0.0371 (16)
C74'0.0638 (3)0.69195 (17)0.92024 (17)0.0467 (17)
H74B0.05760.72330.87330.056*
C75'0.0395 (6)0.7197 (4)0.9727 (4)0.054 (2)
H75A0.01650.76970.96170.065*
C76'0.0487 (6)0.6747 (5)1.0406 (4)0.060 (2)
H76A0.03180.69361.07660.071*
C77'0.0818 (6)0.6033 (5)1.0566 (3)0.054 (2)
H77A0.08810.57281.10380.065*
C78'0.1064 (6)0.5746 (3)1.0048 (3)0.0441 (17)
H78A0.12970.52461.01670.053*
C81'0.0557 (6)0.6300 (3)0.7166 (3)0.0344 (15)
C82'0.0462 (7)0.7060 (4)0.6874 (3)0.0469 (18)
H82B0.02840.72900.66190.056*
C83'0.1432 (8)0.7500 (4)0.6941 (3)0.067 (2)
H83A0.13460.80260.67430.081*
C84'0.2532 (9)0.7153 (5)0.7306 (4)0.075 (3)
H84A0.32200.74410.73450.090*
C85'0.2628 (7)0.6411 (5)0.7605 (3)0.067 (2)
H85B0.33700.61830.78650.081*
C86'0.1651 (7)0.5967 (4)0.7540 (3)0.0495 (18)
H86A0.17350.54430.77490.059*
P10.46965 (15)0.74840 (9)0.06432 (8)0.0312 (4)
P20.11515 (16)0.75356 (9)0.43174 (8)0.0327 (4)
C1110.56200 (12)0.82619 (7)0.01351 (5)0.0289 (14)
C1120.63598 (13)0.82592 (8)0.04839 (5)0.0330 (15)
H1120.63050.78650.06700.040*
C1130.71798 (15)0.88341 (9)0.08307 (6)0.0383 (16)
H1130.76850.88320.12540.046*
C1140.72599 (16)0.94115 (9)0.05585 (6)0.0452 (17)
H1140.78200.98040.07960.054*
C1150.65201 (15)0.94141 (8)0.00605 (6)0.0499 (18)
H1150.65750.98090.02470.060*
C1160.57001 (13)0.88393 (7)0.04074 (5)0.0437 (17)
H1160.51940.88410.08300.052*
C1210.44377 (13)0.68889 (7)0.01497 (5)0.0288 (14)
C1220.55249 (15)0.64605 (8)0.00389 (6)0.0363 (16)
H1220.63920.64950.00860.044*
C1230.53432 (17)0.59823 (8)0.04105 (6)0.0413 (17)
H1230.60860.56900.05390.050*
C1240.40742 (18)0.59326 (9)0.05934 (7)0.0473 (18)
H1240.39500.56060.08470.057*
C1250.29869 (17)0.63610 (9)0.04048 (6)0.0456 (17)
H1250.21200.63270.05300.055*
C1260.31687 (14)0.68391 (8)0.00333 (6)0.0376 (16)
H1260.24260.71320.00960.045*
C1310.31147 (10)0.78224 (6)0.09717 (5)0.0334 (15)
C1320.24323 (12)0.84377 (7)0.05402 (5)0.0434 (17)
H1320.28460.87040.00990.052*
C1330.11448 (12)0.86642 (7)0.07536 (5)0.0512 (19)
H1330.06780.90850.04590.061*
C1340.05396 (10)0.82752 (7)0.13984 (5)0.0508 (18)
H1340.03400.84300.15440.061*
C1350.12219 (9)0.76599 (7)0.18299 (5)0.0437 (17)
H1350.08080.73940.22710.052*
C1360.25095 (9)0.74334 (6)0.16166 (5)0.0369 (16)
H1360.29760.70130.19110.044*
C1410.56709 (10)0.69264 (7)0.13350 (5)0.0328 (15)
C1420.67825 (9)0.71943 (8)0.15004 (6)0.0422 (17)
H1420.70320.76830.12490.051*
C1430.75290 (10)0.67475 (9)0.20336 (6)0.0501 (18)
H1430.82890.69310.21470.060*
C1440.71639 (12)0.60328 (8)0.24013 (6)0.0519 (19)
H1440.76740.57270.27660.062*
C1450.60523 (13)0.57649 (7)0.22358 (6)0.0513 (19)
H1450.58030.52760.24870.062*
C1460.53058 (12)0.62117 (6)0.17027 (5)0.0394 (16)
H1460.45460.60290.15900.047*
C2110.04580 (13)0.81440 (7)0.48018 (6)0.0331 (15)
C2120.13002 (15)0.85881 (8)0.49670 (6)0.0398 (16)
H2120.22260.85760.48120.048*
C2130.07871 (18)0.90498 (9)0.53587 (7)0.0481 (18)
H2130.13630.93530.54720.058*
C2140.05681 (18)0.90674 (9)0.55851 (7)0.0508 (19)
H2140.09190.93830.58530.061*
C2150.14104 (16)0.86233 (9)0.54199 (7)0.0500 (18)
H2150.23370.86350.55750.060*
C2160.08973 (14)0.81616 (8)0.50282 (6)0.0391 (16)
H2160.14730.78580.49150.047*
C2210.21849 (12)0.67811 (7)0.48269 (5)0.0347 (15)
C2220.26199 (14)0.68113 (8)0.54414 (5)0.0369 (16)
H2220.23440.72260.56020.044*
C2230.34584 (16)0.62352 (9)0.58215 (5)0.0444 (17)
H2230.37560.62560.62410.053*
C2240.38618 (16)0.56289 (9)0.55870 (5)0.0464 (17)
H2240.44350.52350.58470.056*
C2250.34268 (15)0.55987 (7)0.49725 (5)0.0493 (18)
H2250.37030.51840.48120.059*
C2260.25884 (13)0.61748 (7)0.45924 (5)0.0423 (17)
H2260.22910.61540.41720.051*
C2310.02083 (10)0.71816 (7)0.40539 (6)0.0303 (15)
C2320.06636 (12)0.64940 (8)0.44479 (6)0.0389 (16)
H2320.01770.61810.48190.047*
C2330.18315 (13)0.62637 (9)0.42993 (7)0.0465 (18)
H2330.21430.57940.45690.056*
C2340.25441 (11)0.67209 (10)0.37566 (8)0.0470 (18)
H2340.33420.65640.36550.056*
C2350.20889 (9)0.74086 (10)0.33625 (7)0.0448 (17)
H2350.25760.77210.29920.054*
C2360.09210 (10)0.76389 (8)0.35112 (6)0.0345 (15)
H2360.06100.81090.32420.041*
C2410.21704 (11)0.80628 (6)0.35698 (5)0.0380 (16)
C2420.33419 (10)0.77427 (6)0.33215 (5)0.0465 (17)
H2420.36300.72420.35530.056*
C2430.40914 (10)0.81552 (6)0.27339 (5)0.064 (2)
H2430.48920.79360.25640.076*
C2440.36693 (12)0.88878 (6)0.23946 (5)0.069 (2)
H2440.41820.91700.19930.083*
C2450.24978 (13)0.92079 (6)0.26430 (6)0.059 (2)
H2450.22090.97090.24110.070*
C2460.17484 (12)0.87954 (6)0.32306 (5)0.0429 (17)
H2460.09480.90140.34000.051*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.040 (6)0.125 (9)0.058 (6)0.028 (6)0.019 (5)0.038 (6)
B20.029 (5)0.116 (8)0.068 (6)0.004 (5)0.002 (4)0.066 (6)
B30.043 (8)0.024 (7)0.054 (8)0.001 (6)0.002 (7)0.024 (6)
B40.070 (6)0.058 (6)0.037 (5)0.016 (5)0.009 (5)0.012 (4)
B50.049 (5)0.076 (6)0.027 (4)0.002 (5)0.004 (4)0.024 (4)
B60.040 (5)0.129 (9)0.052 (6)0.030 (6)0.013 (5)0.042 (6)
C70.028 (4)0.055 (4)0.042 (4)0.008 (3)0.008 (3)0.026 (4)
C80.027 (4)0.033 (4)0.035 (4)0.002 (3)0.000 (3)0.007 (3)
B90.047 (5)0.037 (5)0.032 (4)0.005 (4)0.004 (4)0.016 (4)
B100.058 (6)0.049 (5)0.037 (5)0.013 (5)0.007 (4)0.016 (4)
B110.054 (5)0.039 (5)0.044 (5)0.021 (4)0.012 (4)0.015 (4)
B120.027 (11)0.096 (17)0.037 (12)0.029 (12)0.001 (10)0.023 (12)
C710.034 (4)0.042 (4)0.049 (4)0.002 (3)0.011 (3)0.023 (3)
C720.034 (4)0.045 (4)0.049 (4)0.007 (3)0.008 (4)0.021 (4)
C730.035 (4)0.053 (5)0.046 (4)0.022 (4)0.012 (3)0.028 (4)
C740.050 (5)0.071 (5)0.051 (5)0.023 (4)0.009 (4)0.031 (4)
C750.058 (6)0.139 (9)0.064 (6)0.054 (6)0.019 (5)0.061 (6)
C760.066 (7)0.162 (11)0.113 (8)0.057 (7)0.048 (7)0.114 (9)
C770.057 (6)0.087 (7)0.147 (9)0.028 (5)0.052 (7)0.089 (7)
C780.045 (5)0.048 (5)0.076 (5)0.020 (4)0.017 (4)0.028 (4)
C810.039 (4)0.043 (4)0.033 (4)0.006 (4)0.011 (3)0.017 (3)
C820.044 (5)0.055 (5)0.049 (4)0.010 (4)0.002 (4)0.021 (4)
C830.049 (5)0.094 (7)0.056 (5)0.003 (5)0.004 (4)0.031 (5)
C840.067 (6)0.098 (7)0.048 (5)0.032 (6)0.004 (5)0.028 (5)
C850.078 (6)0.061 (5)0.050 (5)0.037 (5)0.010 (5)0.023 (4)
C860.050 (5)0.049 (5)0.035 (4)0.008 (4)0.005 (3)0.013 (3)
B1'0.037 (5)0.075 (6)0.064 (6)0.004 (5)0.025 (5)0.028 (5)
B2'0.030 (5)0.094 (7)0.056 (6)0.002 (5)0.001 (4)0.040 (5)
B3'0.030 (6)0.027 (6)0.060 (7)0.007 (5)0.010 (6)0.024 (6)
B4'0.051 (5)0.047 (5)0.033 (4)0.007 (4)0.013 (4)0.005 (4)
B5'0.051 (5)0.058 (5)0.029 (4)0.020 (4)0.000 (4)0.019 (4)
B6'0.052 (6)0.086 (7)0.055 (5)0.049 (5)0.017 (5)0.038 (5)
C7'0.030 (4)0.039 (4)0.033 (4)0.001 (3)0.001 (3)0.017 (3)
C8'0.036 (4)0.027 (3)0.027 (3)0.000 (3)0.005 (3)0.007 (3)
B9'0.033 (4)0.043 (5)0.030 (4)0.006 (4)0.002 (4)0.017 (4)
B10'0.067 (6)0.039 (5)0.040 (5)0.010 (4)0.010 (4)0.016 (4)
B11'0.072 (6)0.040 (5)0.044 (5)0.029 (5)0.014 (5)0.019 (4)
C71'0.034 (4)0.037 (4)0.033 (4)0.004 (3)0.006 (3)0.010 (3)
C72'0.028 (4)0.054 (4)0.031 (4)0.002 (3)0.003 (3)0.016 (3)
C73'0.022 (4)0.048 (4)0.042 (4)0.009 (3)0.001 (3)0.019 (4)
C74'0.040 (4)0.047 (5)0.054 (4)0.002 (4)0.015 (4)0.015 (4)
C75'0.038 (4)0.054 (5)0.084 (6)0.008 (4)0.020 (4)0.039 (5)
C76'0.039 (5)0.098 (7)0.066 (6)0.020 (5)0.019 (4)0.061 (5)
C77'0.046 (5)0.087 (6)0.036 (4)0.010 (5)0.004 (4)0.030 (4)
C78'0.033 (4)0.048 (4)0.050 (4)0.008 (3)0.002 (4)0.019 (4)
C81'0.038 (4)0.035 (4)0.030 (4)0.007 (3)0.002 (3)0.009 (3)
C82'0.060 (5)0.047 (5)0.039 (4)0.017 (4)0.001 (4)0.017 (4)
C83'0.098 (7)0.063 (5)0.045 (5)0.037 (5)0.004 (5)0.012 (4)
C84'0.090 (7)0.097 (7)0.049 (5)0.053 (6)0.003 (5)0.025 (5)
C85'0.060 (5)0.106 (7)0.044 (5)0.026 (5)0.011 (4)0.026 (5)
C86'0.049 (5)0.056 (5)0.046 (4)0.019 (4)0.009 (4)0.014 (4)
P10.0272 (10)0.0356 (10)0.0301 (9)0.0011 (8)0.0020 (8)0.0110 (8)
P20.0315 (10)0.0346 (10)0.0320 (10)0.0069 (8)0.0019 (8)0.0090 (8)
C1110.028 (4)0.029 (3)0.033 (3)0.001 (3)0.001 (3)0.016 (3)
C1120.029 (4)0.034 (4)0.036 (4)0.002 (3)0.000 (3)0.013 (3)
C1130.032 (4)0.047 (4)0.034 (4)0.005 (3)0.004 (3)0.008 (3)
C1140.042 (4)0.043 (4)0.045 (4)0.013 (3)0.001 (3)0.004 (3)
C1150.062 (5)0.033 (4)0.056 (4)0.013 (4)0.004 (4)0.015 (3)
C1160.048 (4)0.047 (4)0.035 (4)0.008 (4)0.012 (3)0.016 (3)
C1210.027 (4)0.028 (4)0.027 (3)0.007 (3)0.004 (3)0.004 (3)
C1220.027 (4)0.039 (4)0.040 (4)0.001 (3)0.002 (3)0.011 (3)
C1230.042 (4)0.038 (4)0.040 (4)0.010 (3)0.001 (3)0.013 (3)
C1240.052 (5)0.043 (4)0.055 (4)0.007 (4)0.013 (4)0.028 (4)
C1250.042 (4)0.050 (4)0.050 (4)0.004 (4)0.012 (4)0.021 (4)
C1260.029 (4)0.043 (4)0.039 (4)0.004 (3)0.002 (3)0.014 (3)
C1310.032 (4)0.037 (4)0.030 (3)0.002 (3)0.002 (3)0.010 (3)
C1320.040 (4)0.044 (4)0.041 (4)0.002 (3)0.008 (3)0.011 (3)
C1330.047 (5)0.040 (4)0.063 (5)0.012 (4)0.002 (4)0.018 (4)
C1340.035 (4)0.057 (5)0.065 (5)0.004 (4)0.008 (4)0.030 (4)
C1350.042 (4)0.045 (4)0.042 (4)0.008 (3)0.020 (3)0.016 (3)
C1360.041 (4)0.035 (4)0.038 (4)0.005 (3)0.000 (3)0.016 (3)
C1410.024 (4)0.048 (4)0.025 (3)0.001 (3)0.001 (3)0.012 (3)
C1420.038 (4)0.054 (4)0.040 (4)0.008 (4)0.002 (3)0.022 (3)
C1430.044 (4)0.068 (5)0.045 (4)0.000 (4)0.007 (4)0.028 (4)
C1440.041 (4)0.076 (5)0.040 (4)0.017 (4)0.013 (4)0.022 (4)
C1450.039 (4)0.059 (5)0.041 (4)0.002 (4)0.003 (4)0.005 (4)
C1460.026 (4)0.055 (4)0.036 (4)0.002 (3)0.005 (3)0.010 (3)
C2110.035 (4)0.036 (4)0.031 (4)0.008 (3)0.007 (3)0.011 (3)
C2120.030 (4)0.042 (4)0.053 (4)0.001 (3)0.010 (3)0.022 (3)
C2130.047 (5)0.050 (4)0.054 (4)0.012 (4)0.008 (4)0.023 (4)
C2140.066 (5)0.047 (4)0.047 (4)0.004 (4)0.000 (4)0.026 (4)
C2150.044 (4)0.051 (5)0.058 (5)0.001 (4)0.000 (4)0.024 (4)
C2160.040 (4)0.041 (4)0.041 (4)0.008 (3)0.001 (3)0.020 (3)
C2210.033 (4)0.035 (4)0.038 (4)0.002 (3)0.001 (3)0.016 (3)
C2220.032 (4)0.040 (4)0.040 (4)0.006 (3)0.001 (3)0.014 (3)
C2230.034 (4)0.058 (5)0.037 (4)0.003 (4)0.002 (3)0.009 (3)
C2240.033 (4)0.039 (4)0.062 (5)0.003 (3)0.001 (4)0.009 (4)
C2250.038 (4)0.049 (4)0.066 (5)0.000 (4)0.001 (4)0.027 (4)
C2260.043 (4)0.040 (4)0.047 (4)0.009 (3)0.001 (3)0.018 (3)
C2310.029 (4)0.036 (4)0.032 (4)0.003 (3)0.001 (3)0.021 (3)
C2320.041 (4)0.043 (4)0.034 (4)0.015 (3)0.002 (3)0.012 (3)
C2330.049 (4)0.059 (5)0.035 (4)0.023 (4)0.005 (3)0.016 (3)
C2340.043 (4)0.064 (5)0.045 (4)0.021 (4)0.002 (4)0.028 (4)
C2350.048 (4)0.051 (4)0.044 (4)0.006 (4)0.008 (4)0.023 (4)
C2360.041 (4)0.035 (4)0.033 (4)0.002 (3)0.001 (3)0.020 (3)
C2410.035 (4)0.042 (4)0.035 (4)0.015 (3)0.004 (3)0.006 (3)
C2420.037 (4)0.053 (5)0.048 (4)0.010 (4)0.002 (4)0.012 (4)
C2430.046 (5)0.100 (6)0.044 (4)0.026 (5)0.011 (4)0.021 (4)
C2440.053 (5)0.108 (7)0.045 (5)0.049 (5)0.001 (4)0.010 (5)
C2450.050 (5)0.066 (5)0.048 (4)0.028 (4)0.014 (4)0.009 (4)
C2460.035 (4)0.048 (4)0.040 (4)0.021 (3)0.005 (3)0.001 (3)
Geometric parameters (Å, º) top
B1—B21.769 (11)B1'—B6'1.784 (11)
B1—B31.655 (13)B1'—H1'1.1200
B1—B41.771 (11)B2'—B3'1.681 (12)
B1—B51.776 (11)B2'—B6'1.764 (10)
B1—B61.802 (12)B2'—C7'1.687 (9)
B1—H11.1200B2'—B11'1.773 (11)
B2—B31.663 (14)B2'—H2'1.1200
B2—B61.750 (11)B3'—B4'1.729 (11)
B2—C71.681 (9)B3'—C7'1.697 (11)
B2—B111.799 (11)B3'—C8'1.754 (10)
B2—H21.1200B3'—H3'1.1200
B3—B41.707 (13)B4'—B5'1.757 (10)
B3—C71.713 (13)B4'—C8'1.695 (8)
B3—C81.750 (13)B4'—B9'1.802 (9)
B3—H31.1200B4'—H4'1.1200
B4—B51.743 (11)B5'—B6'1.791 (10)
B4—C81.685 (9)B5'—B9'1.752 (9)
B4—B91.777 (10)B5'—B10'1.783 (10)
B4—H41.1200B5'—H5'1.1200
B5—B61.805 (10)B6'—B10'1.751 (11)
B5—B91.742 (10)B6'—B11'1.754 (10)
B5—B101.795 (10)B6'—H6'1.1200
B5—H51.1200C7'—C71'1.444 (6)
B6—B101.756 (11)C7'—C8'1.582 (7)
B6—B111.729 (10)C7'—B11'1.652 (8)
B6—H61.1200C7'—B12'1.610 (6)
C7—C711.433 (8)C8'—C81'1.507 (7)
C7—C81.600 (7)C8'—B9'1.644 (8)
C7—B111.659 (8)C8'—B12'1.784 (6)
C7—B121.721 (18)B9'—B10'1.802 (9)
C8—C811.504 (7)B9'—B12'1.831 (7)
C8—B91.651 (8)B9'—H9'1.1200
C8—B121.76 (2)B10'—B11'1.822 (9)
B9—B101.787 (10)B10'—B12'1.609 (8)
B9—B121.732 (18)B10'—H10'1.1200
B9—H91.1200B11'—B12'1.449 (8)
B10—B111.812 (10)B11'—H11'1.1200
B10—B121.655 (19)B12'—H12'1.1200
B10—H101.1200C71'—C72'1.1784
B11—B121.638 (18)C72'—C73'1.4559
B11—H111.1200C73'—C74'1.3875
B12—H121.1200C73'—C78'1.401 (6)
C71—C721.204 (7)C74'—C75'1.385 (7)
C72—C731.440 (8)C74'—H74B0.9500
C73—C741.388 (8)C75'—C76'1.373 (9)
C73—C781.390 (8)C75'—H75A0.9500
C74—C751.399 (9)C76'—C77'1.357 (9)
C74—H74A0.9500C76'—H76A0.9500
C75—C761.380 (11)C77'—C78'1.386 (8)
C75—H75B0.9500C77'—H77A0.9500
C76—C771.336 (11)C78'—H78A0.9500
C76—H76B0.9500C81'—C82'1.374 (7)
C77—C781.398 (9)C81'—C86'1.390 (8)
C77—H77B0.9500C82'—C83'1.394 (8)
C78—H78B0.9500C82'—H82B0.9500
C81—C821.391 (8)C83'—C84'1.393 (9)
C81—C861.397 (7)C83'—H83A0.9500
C82—C831.396 (8)C84'—C85'1.345 (9)
C82—H82A0.9500C84'—H84A0.9500
C83—C841.392 (9)C85'—C86'1.400 (8)
C83—H83B0.9500C85'—H85B0.9500
C84—C851.350 (9)C86'—H86A0.9500
C84—H84B0.9500P1—C1211.7875 (18)
C85—C861.407 (8)P1—C1111.7905 (19)
C85—H85A0.9500P1—C1411.7944 (19)
C86—H86B0.9500P1—C1311.7949 (18)
B1'—B2'1.762 (11)P2—C2311.787 (2)
B1'—B3'1.701 (11)P2—C2111.7895 (18)
B1'—B4'1.753 (10)P2—C2211.792 (2)
B1'—B5'1.761 (10)P2—C2411.8039 (19)
B3—B1—B258.0 (5)B6'—B1'—H1'122.1
B3—B1—B459.7 (5)B3'—B2'—C7'60.5 (5)
B2—B1—B4106.2 (5)B3'—B2'—B1'59.1 (5)
B3—B1—B5106.2 (6)C7'—B2'—B1'104.7 (5)
B2—B1—B5107.5 (6)B3'—B2'—B6'107.7 (6)
B4—B1—B558.9 (4)C7'—B2'—B6'102.4 (5)
B3—B1—B6104.1 (6)B1'—B2'—B6'60.8 (4)
B2—B1—B658.7 (5)B3'—B2'—B11'108.6 (6)
B4—B1—B6106.0 (6)C7'—B2'—B11'57.0 (4)
B5—B1—B660.6 (5)B1'—B2'—B11'108.6 (5)
B3—B1—H1123.9B6'—B2'—B11'59.4 (4)
B2—B1—H1122.8B3'—B2'—H2'120.8
B4—B1—H1122.7C7'—B2'—H2'125.6
B5—B1—H1121.8B1'—B2'—H2'122.0
B6—B1—H1123.3B6'—B2'—H2'123.2
B3—B2—C761.6 (5)B11'—B2'—H2'121.7
B3—B2—B6106.1 (6)B2'—B3'—C7'59.9 (5)
C7—B2—B6101.6 (5)B2'—B3'—B1'62.8 (5)
B3—B2—B157.5 (6)C7'—B3'—B1'107.0 (6)
C7—B2—B1105.3 (6)B2'—B3'—B4'111.8 (6)
B6—B2—B161.6 (5)C7'—B3'—B4'104.2 (6)
B3—B2—B11108.3 (6)B1'—B3'—B4'61.5 (5)
C7—B2—B1156.8 (4)B2'—B3'—C8'104.1 (6)
B6—B2—B1158.3 (4)C7'—B3'—C8'54.6 (4)
B1—B2—B11108.7 (5)B1'—B3'—C8'104.7 (6)
B3—B2—H2121.5B4'—B3'—C8'58.2 (4)
C7—B2—H2125.0B2'—B3'—H3'119.9
B6—B2—H2124.1C7'—B3'—H3'124.9
B1—B2—H2121.8B1'—B3'—H3'121.0
B11—B2—H2122.0B4'—B3'—H3'121.0
B1—B3—B264.5 (6)C8'—B3'—H3'126.6
B1—B3—B463.6 (6)C8'—B4'—B3'61.6 (4)
B2—B3—B4114.3 (7)C8'—B4'—B1'104.9 (5)
B1—B3—C7109.1 (7)B3'—B4'—B1'58.5 (5)
B2—B3—C759.7 (5)C8'—B4'—B5'101.6 (5)
B4—B3—C7104.8 (7)B3'—B4'—B5'106.4 (6)
B1—B3—C8107.8 (7)B1'—B4'—B5'60.2 (4)
B2—B3—C8105.5 (7)C8'—B4'—B9'56.0 (3)
B4—B3—C858.3 (5)B3'—B4'—B9'107.9 (5)
C7—B3—C855.0 (4)B1'—B4'—B9'107.5 (5)
B1—B3—H3118.4B5'—B4'—B9'59.0 (4)
B2—B3—H3118.7C8'—B4'—H4'125.3
B4—B3—H3119.9B3'—B4'—H4'121.1
C7—B3—H3124.9B1'—B4'—H4'122.4
C8—B3—H3125.7B5'—B4'—H4'124.1
C8—B4—B362.1 (5)B9'—B4'—H4'122.5
C8—B4—B5103.1 (5)B9'—B5'—B4'61.8 (4)
B3—B4—B5105.4 (6)B9'—B5'—B1'109.4 (5)
C8—B4—B1105.5 (5)B4'—B5'—B1'59.8 (4)
B3—B4—B156.8 (5)B9'—B5'—B10'61.3 (4)
B5—B4—B160.7 (5)B4'—B5'—B10'111.1 (5)
C8—B4—B956.9 (4)B1'—B5'—B10'109.4 (5)
B3—B4—B9108.0 (6)B9'—B5'—B6'106.8 (5)
B5—B4—B959.3 (4)B4'—B5'—B6'107.4 (5)
B1—B4—B9108.2 (6)B1'—B5'—B6'60.3 (4)
C8—B4—H4124.1B10'—B5'—B6'58.7 (4)
B3—B4—H4122.1B9'—B5'—H5'120.9
B5—B4—H4123.8B4'—B5'—H5'120.5
B1—B4—H4122.5B1'—B5'—H5'121.0
B9—B4—H4121.9B10'—B5'—H5'120.3
B9—B5—B461.3 (4)B6'—B5'—H5'123.4
B9—B5—B1060.7 (4)B11'—B6'—B2'60.5 (4)
B4—B5—B10110.5 (5)B11'—B6'—B10'62.6 (4)
B9—B5—B1109.5 (5)B2'—B6'—B10'111.5 (5)
B4—B5—B160.4 (5)B11'—B6'—B1'108.4 (5)
B10—B5—B1109.8 (5)B2'—B6'—B1'59.5 (4)
B9—B5—B6105.5 (5)B10'—B6'—B1'109.8 (5)
B4—B5—B6107.1 (5)B11'—B6'—B5'108.4 (5)
B10—B5—B658.4 (4)B2'—B6'—B5'106.7 (6)
B1—B5—B660.4 (5)B10'—B6'—B5'60.4 (4)
B9—B5—H5121.7B1'—B6'—B5'59.0 (4)
B4—B5—H5120.7B11'—B6'—H6'120.7
B10—B5—H5120.5B2'—B6'—H6'121.4
B1—B5—H5120.3B10'—B6'—H6'118.9
B6—B5—H5124.0B1'—B6'—H6'121.9
B11—B6—B262.3 (4)B5'—B6'—H6'122.9
B11—B6—B1062.7 (4)C71'—C7'—C8'115.9 (4)
B2—B6—B10112.8 (5)C71'—C7'—B12'121.2 (4)
B11—B6—B1110.4 (6)C8'—C7'—B12'67.9 (3)
B2—B6—B159.7 (5)C71'—C7'—B11'121.9 (5)
B10—B6—B1110.5 (6)C8'—C7'—B11'111.6 (4)
B11—B6—B5109.1 (6)B12'—C7'—B11'52.7 (3)
B2—B6—B5107.1 (6)C71'—C7'—B2'121.3 (4)
B10—B6—B560.5 (4)C8'—C7'—B2'111.9 (5)
B1—B6—B559.0 (5)B12'—C7'—B2'106.9 (4)
B11—B6—H6119.4B11'—C7'—B2'64.1 (4)
B2—B6—H6120.5C71'—C7'—B3'115.6 (5)
B10—B6—H6118.5C8'—C7'—B3'64.5 (4)
B1—B6—H6121.3B12'—C7'—B3'117.0 (4)
B5—B6—H6123.0B11'—C7'—B3'113.8 (5)
C71—C7—C8115.9 (5)B2'—C7'—B3'59.6 (5)
C71—C7—B11122.3 (5)C81'—C8'—C7'116.9 (4)
C8—C7—B11111.7 (5)C81'—C8'—B9'118.5 (5)
C71—C7—B2120.3 (5)C7'—C8'—B9'113.7 (4)
C8—C7—B2111.8 (5)C81'—C8'—B4'121.1 (5)
B11—C7—B265.2 (4)C7'—C8'—B4'111.2 (5)
C71—C7—B3116.5 (6)B9'—C8'—B4'65.3 (4)
C8—C7—B363.7 (5)C81'—C8'—B3'119.5 (5)
B11—C7—B3112.7 (6)C7'—C8'—B3'60.9 (4)
B2—C7—B358.6 (5)B9'—C8'—B3'114.4 (5)
C71—C7—B12120.4 (7)B4'—C8'—B3'60.2 (4)
C8—C7—B1263.7 (7)C81'—C8'—B12'122.0 (4)
B11—C7—B1257.9 (7)C7'—C8'—B12'56.8 (3)
B2—C7—B12111.8 (7)B9'—C8'—B12'64.4 (3)
B3—C7—B12114.2 (8)B4'—C8'—B12'111.9 (4)
C81—C8—C7116.2 (4)B3'—C8'—B12'105.7 (5)
C81—C8—B9120.4 (5)C8'—B9'—B5'103.9 (5)
C7—C8—B9112.1 (5)C8'—B9'—B10'105.2 (5)
C81—C8—B4122.5 (5)B5'—B9'—B10'60.2 (4)
C7—C8—B4111.1 (5)C8'—B9'—B4'58.7 (3)
B9—C8—B464.3 (4)B5'—B9'—B4'59.2 (4)
C81—C8—B3120.7 (5)B10'—B9'—B4'108.2 (5)
C7—C8—B361.3 (5)C8'—B9'—B12'61.5 (3)
B9—C8—B3111.9 (5)B5'—B9'—B12'98.8 (4)
B4—C8—B359.6 (5)B10'—B9'—B12'52.6 (3)
C81—C8—B12117.5 (7)B4'—B9'—B12'105.0 (4)
C7—C8—B1261.5 (6)C8'—B9'—H9'122.4
B9—C8—B1261.0 (6)B5'—B9'—H9'125.4
B4—C8—B12112.7 (7)B10'—B9'—H9'123.3
B3—C8—B12110.7 (7)B4'—B9'—H9'121.6
C8—B9—B1262.5 (7)B12'—B9'—H9'126.9
C8—B9—B5104.5 (5)B12'—B10'—B6'98.8 (4)
B12—B9—B5105.1 (7)B12'—B10'—B9'64.6 (3)
C8—B9—B10106.4 (5)B6'—B10'—B9'106.4 (5)
B12—B9—B1056.1 (7)B12'—B10'—B5'106.6 (5)
B5—B9—B1061.1 (4)B6'—B10'—B5'60.9 (4)
C8—B9—B458.7 (4)B9'—B10'—B5'58.5 (4)
B12—B9—B4109.5 (8)B12'—B10'—B11'49.5 (3)
B5—B9—B459.4 (4)B6'—B10'—B11'58.8 (4)
B10—B9—B4109.4 (5)B9'—B10'—B11'103.8 (5)
C8—B9—H9122.8B5'—B10'—B11'105.8 (5)
B12—B9—H9122.2B12'—B10'—H10'126.1
B5—B9—H9123.7B6'—B10'—H10'124.3
B10—B9—H9122.2B9'—B10'—H10'120.9
B4—B9—H9120.7B5'—B10'—H10'121.4
B12—B10—B6103.3 (8)B11'—B10'—H10'126.5
B12—B10—B960.3 (7)B12'—B11'—C7'62.2 (4)
B6—B10—B9105.6 (6)B12'—B11'—B6'105.3 (5)
B12—B10—B5106.0 (8)C7'—B11'—B6'104.4 (5)
B6—B10—B561.1 (4)B12'—B11'—B2'110.2 (5)
B9—B10—B558.2 (4)C7'—B11'—B2'58.9 (4)
B12—B10—B1156.1 (6)B6'—B11'—B2'60.0 (5)
B6—B10—B1157.9 (4)B12'—B11'—B10'57.6 (4)
B9—B10—B11104.0 (5)C7'—B11'—B10'105.6 (5)
B5—B10—B11105.9 (5)B6'—B11'—B10'58.6 (4)
B12—B10—H10124.1B2'—B11'—B10'107.8 (5)
B6—B10—H10123.3B12'—B11'—H11'121.3
B9—B10—H10123.2C7'—B11'—H11'123.1
B5—B10—H10122.0B6'—B11'—H11'124.2
B11—B10—H10124.8B2'—B11'—H11'120.5
B12—B11—C762.9 (8)B10'—B11'—H11'123.5
B12—B11—B6105.3 (8)B11'—B12'—B10'72.9 (4)
C7—B11—B6103.4 (6)B11'—B12'—C7'65.1 (3)
B12—B11—B2110.0 (9)B10'—B12'—C7'118.6 (4)
C7—B11—B258.0 (4)B11'—B12'—C8'111.2 (4)
B6—B11—B259.4 (5)B10'—B12'—C8'107.6 (3)
B12—B11—B1057.1 (7)C7'—B12'—C8'55.3 (3)
C7—B11—B10105.7 (5)B11'—B12'—B9'120.3 (4)
B6—B11—B1059.4 (4)B10'—B12'—B9'62.8 (3)
B2—B11—B10107.9 (5)C7'—B12'—B9'103.3 (3)
B12—B11—H11121.1C8'—B12'—B9'54.1 (3)
C7—B11—H11123.4B11'—B12'—H12'110.4
B6—B11—H11124.4B10'—B12'—H12'113.5
B2—B11—H11121.0C7'—B12'—H12'121.8
B10—B11—H11123.2C8'—B12'—H12'127.9
B11—B12—B1066.8 (8)B9'—B12'—H12'122.6
B11—B12—C759.1 (6)C72'—C71'—C7'174.5 (3)
B10—B12—C7110.1 (10)C71'—C72'—C73'177.1
B11—B12—B9114.6 (11)C74'—C73'—C78'117.9 (3)
B10—B12—B963.6 (7)C74'—C73'—C72'121.0
C7—B12—B9102.8 (11)C78'—C73'—C72'121.2 (3)
B11—B12—C8105.2 (10)C73'—C74'—C75'121.1 (3)
B10—B12—C8107.6 (10)C73'—C74'—H74B119.4
C7—B12—C854.8 (7)C75'—C74'—H74B119.4
B9—B12—C856.5 (7)C76'—C75'—C74'119.7 (6)
B11—B12—H12118.0C76'—C75'—H75A120.1
B10—B12—H12117.0C74'—C75'—H75A120.1
C7—B12—H12125.6C77'—C76'—C75'120.4 (7)
B9—B12—H12121.2C77'—C76'—H76A119.8
C8—B12—H12126.6C75'—C76'—H76A119.8
C72—C71—C7175.3 (7)C76'—C77'—C78'120.7 (7)
C71—C72—C73177.8 (7)C76'—C77'—H77A119.7
C74—C73—C78119.3 (6)C78'—C77'—H77A119.7
C74—C73—C72120.0 (6)C77'—C78'—C73'120.2 (6)
C78—C73—C72120.7 (6)C77'—C78'—H78A119.9
C73—C74—C75119.1 (7)C73'—C78'—H78A119.9
C73—C74—H74A120.4C82'—C81'—C86'118.7 (6)
C75—C74—H74A120.4C82'—C81'—C8'122.2 (6)
C76—C75—C74120.9 (8)C86'—C81'—C8'119.0 (5)
C76—C75—H75B119.6C81'—C82'—C83'121.7 (7)
C74—C75—H75B119.6C81'—C82'—H82B119.2
C77—C76—C75119.6 (8)C83'—C82'—H82B119.2
C77—C76—H76B120.2C84'—C83'—C82'118.5 (7)
C75—C76—H76B120.2C84'—C83'—H83A120.8
C76—C77—C78121.6 (9)C82'—C83'—H83A120.8
C76—C77—H77B119.2C85'—C84'—C83'120.5 (7)
C78—C77—H77B119.2C85'—C84'—H84A119.8
C73—C78—C77119.5 (7)C83'—C84'—H84A119.8
C73—C78—H78B120.3C84'—C85'—C86'121.1 (7)
C77—C78—H78B120.3C84'—C85'—H85B119.5
C82—C81—C86119.2 (6)C86'—C85'—H85B119.5
C82—C81—C8119.0 (6)C81'—C86'—C85'119.5 (6)
C86—C81—C8121.8 (6)C81'—C86'—H86A120.2
C81—C82—C83120.1 (7)C85'—C86'—H86A120.2
C81—C82—H82A119.9C121—P1—C111111.94 (9)
C83—C82—H82A119.9C121—P1—C141105.80 (10)
C84—C83—C82120.4 (7)C111—P1—C141108.53 (10)
C84—C83—H83B119.8C121—P1—C131110.14 (10)
C82—C83—H83B119.8C111—P1—C131108.82 (10)
C85—C84—C83119.4 (7)C141—P1—C131111.59 (9)
C85—C84—H84B120.3C231—P2—C211107.86 (10)
C83—C84—H84B120.3C231—P2—C221109.85 (10)
C84—C85—C86121.7 (7)C211—P2—C221111.51 (10)
C84—C85—H85A119.1C231—P2—C241110.74 (10)
C86—C85—H85A119.1C211—P2—C241108.39 (10)
C81—C86—C85119.2 (6)C221—P2—C241108.49 (10)
C81—C86—H86B120.4C112—C111—P1121.15 (6)
C85—C86—H86B120.4C116—C111—P1118.51 (6)
B3'—B1'—B4'60.1 (5)C122—C121—P1118.97 (6)
B3'—B1'—B2'58.1 (5)C126—C121—P1121.02 (6)
B4'—B1'—B2'106.9 (5)C132—C131—P1118.81 (6)
B3'—B1'—B5'107.5 (6)C136—C131—P1120.84 (6)
B4'—B1'—B5'60.0 (4)C142—C141—P1121.18 (6)
B2'—B1'—B5'108.1 (6)C146—C141—P1118.82 (6)
B3'—B1'—B6'105.9 (6)C212—C211—P2119.13 (6)
B4'—B1'—B6'107.9 (5)C216—C211—P2120.85 (6)
B2'—B1'—B6'59.7 (4)C222—C221—P2120.35 (6)
B5'—B1'—B6'60.7 (4)C226—C221—P2119.61 (6)
B3'—B1'—H1'123.1C232—C231—P2120.01 (6)
B4'—B1'—H1'121.8C236—C231—P2119.40 (6)
B2'—B1'—H1'122.6C242—C241—P2121.12 (6)
B5'—B1'—H1'121.2C246—C241—P2118.86 (6)
C7—C8—C81—C8274.7 (7)C7'—C8'—C81'—C82'106.5 (6)
C7—C8—C81—C86106.0 (6)C7'—C8'—C81'—C86'76.2 (7)
 

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