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The [NBu4]+ salt of 7-phenyl­ethynyl-8-phenyl-7,8-nido-dicarbadeca­hydro­undecaborate(1-), C16H36N+·C16H20B9-, has been prepared and studied crystallographically. The carborane cage is ordered, unlike that which crystallizes as the [PPh4]+ salt.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801018888/wn6061sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801018888/wn6061Isup2.hkl
Contains datablock I

CCDC reference: 177206

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.019 Å
  • R factor = 0.101
  • wR factor = 0.302
  • Data-to-parameter ratio = 10.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.92 From the CIF: _reflns_number_total 2457 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3234 Completeness (_total/calc) 75.97% Alert A: < 85% complete (theta max?)
Author response: With the intial setting of 2 theta max at 50 degrees, only 33% data was observed so 2 theta max was lowered to 45 degrees. Recalculation at 2 theta max of 45 degrees gave: diffrn_reflns_theta_full 22.5 diffrn_measured_fraction_theta_full 0.985 Beyond this very little diffraction was observed, and with a long queue for the machine it was thought that little would be gained by collecting data at a higher angle. This was the biggest single crystal we could find in the batch.

Amber Alert Alert Level B:
PLAT_213 Alert B Atom C84 has ADP max/min Ratio ........... 4.20
Author response: Data were collected at room temperature on this sample. Usually, data are collected at 160 K, but we had a significant period of downtime involving our low-T apparatus. With a shorter queue and more sample we would have re-collected at low temperature. The large ADP ratio is probably a consequence of a "flapping" motion of the phenyl ring on the cage.

Yellow Alert Alert Level C:
RFACG_01 Alert C The value of the R factor is > 0.10 R factor given 0.101 RFACR_01 Alert C The value of the weighted R factor is > 0.25 Weighted R factor given 0.302 PLAT_320 Alert C Check Hybridisation of C(7) in main residue ? PLAT_320 Alert C Check Hybridisation of C(8) in main residue ? PLAT_320 Alert C Check Hybridisation of B(9) in main residue ? PLAT_320 Alert C Check Hybridisation of B(11) in main residue ? PLAT_367 Alert C Long? C(sp?)-C(sp?) Bond C(7) - C(8) = 1.61 Ang. PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(72) - C(73) = 1.44 Ang. PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 16 C8 -C7 -C71 -C72 -76.00 21.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 17 B11 -C7 -C71 -C72 73.00 21.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 18 B6 -C7 -C71 -C72 149.00 20.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 19 B2 -C7 -C71 -C72 -145.00 20.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 20 C7 -C71 -C72 -C73 125.00 20.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 21 C71 -C72 -C73 -C74 -71.00 12.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 22 C71 -C72 -C73 -C78 106.00 12.00 1.555 1.555 1.555 1.555 PLAT_741 Alert C Bond Calc 1.389(10), Rep 1.39000 .... Missing s.u. C73 -C74 1.555 1.555 PLAT_741 Alert C Bond Calc 1.391(9), Rep 1.39000 .... Missing s.u. C73 -C78 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(10), Rep 1.39000 .... Missing s.u. C74 -C75 1.555 1.555 PLAT_741 Alert C Bond Calc 1.391(12), Rep 1.39000 .... Missing s.u. C75 -C76 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(11), Rep 1.39000 .... Missing s.u. C76 -C77 1.555 1.555 PLAT_741 Alert C Bond Calc 1.389(11), Rep 1.39000 .... Missing s.u. C77 -C78 1.555 1.555 PLAT_741 Alert C Bond Calc 1.391(15), Rep 1.39000 .... Missing s.u. C81 -C82 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(14), Rep 1.39000 .... Missing s.u. C81 -C86 1.555 1.555 PLAT_741 Alert C Bond Calc 1.39(2), Rep 1.39000 .... Missing s.u. C82 -C83 1.555 1.555 PLAT_741 Alert C Bond Calc 1.39(2), Rep 1.39000 .... Missing s.u. C83 -C84 1.555 1.555 PLAT_741 Alert C Bond Calc 1.39(3), Rep 1.39000 .... Missing s.u. C84 -C85 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(15), Rep 1.39000 .... Missing s.u. C85 -C86 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C74 -C73 -C78 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C75 -C74 -C73 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C74 -C75 -C76 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 119.9(7), Rep 120.00 .... Missing s.u. C77 -C76 -C75 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C76 -C77 -C78 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C77 -C78 -C73 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(9), Rep 120.00 .... Missing s.u. C82 -C81 -C86 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C83 -C82 -C81 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C82 -C83 -C84 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C85 -C84 -C83 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C84 -C85 -C86 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C85 -C86 -C81 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(12), Rep 0.00 .... Missing s.u. C78 -C73 -C74 -C75 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.1(13), Rep 0.00 .... Missing s.u. C73 -C74 -C75 -C76 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(13), Rep 0.00 .... Missing s.u. C74 -C75 -C76 -C77 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(14), Rep 0.00 .... Missing s.u. C75 -C76 -C77 -C78 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(14), Rep 0.00 .... Missing s.u. C76 -C77 -C78 -C73 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.2(12), Rep 0.00 .... Missing s.u. C74 -C73 -C78 -C77 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(14), Rep 0.00 .... Missing s.u. C86 -C81 -C82 -C83 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.1(15), Rep 0.00 .... Missing s.u. C81 -C82 -C83 -C84 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(15), Rep 0.00 .... Missing s.u. C82 -C83 -C84 -C85 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(13), Rep 0.00 .... Missing s.u. C83 -C84 -C85 -C86 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.1(13), Rep 0.00 .... Missing s.u. C84 -C85 -C86 -C81 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(13), Rep 0.00 .... Missing s.u. C82 -C81 -C86 -C85 1.555 1.555 1.555 1.555 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.92 From the CIF: _reflns_number_total 2457 Count of symmetry unique reflns 3234 Completeness (_total/calc) 75.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
1 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
51 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
C16H36N+·C16H20B9Dx = 1.024 Mg m3
Mr = 552.07Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pna21Cell parameters from 59 reflections
a = 20.626 (4) Åθ = 3.9–22.3°
b = 10.099 (2) ŵ = 0.05 mm1
c = 17.183 (3) ÅT = 293 K
V = 3579.3 (12) Å3Plate, colourless
Z = 40.74 × 0.42 × 0.26 mm
F(000) = 1200
Data collection top
Bruker P4
diffractometer
Rint = 0.061
Radiation source: fine-focus sealed tubeθmax = 24.9°, θmin = 2.0°
Graphite monochromatorh = 123
ω scansk = 110
3381 measured reflectionsl = 201
2457 independent reflections3 standard reflections every 97 reflections
1104 reflections with I > 2σ(I) 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)] = 0.102Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.302H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.1216P)2 + 6.0328P]
where P = (Fo2 + 2Fc2)/3
2457 reflections(Δ/σ)max < 0.001
228 parametersΔρmax = 0.41 e Å3
2 restraintsΔρmin = 0.27 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*/Ueq
C70.3868 (5)0.1585 (12)0.0163 (7)0.041 (3)
C80.3156 (5)0.1683 (12)0.0213 (6)0.033 (3)
C710.4297 (6)0.2674 (13)0.0035 (8)0.044 (3)
C720.4640 (6)0.3636 (13)0.0043 (7)0.045 (3)
C730.5035 (3)0.4781 (6)0.0211 (4)0.040 (3)
C740.4735 (3)0.5963 (8)0.0413 (5)0.044 (3)
H740.42850.60200.04170.053*
C750.5107 (4)0.7061 (6)0.0610 (5)0.051 (4)
H750.49060.78520.07460.061*
C760.5780 (4)0.6976 (7)0.0604 (5)0.053 (4)
H760.60290.77100.07350.064*
C770.6080 (3)0.5793 (9)0.0401 (6)0.060 (4)
H770.65300.57370.03970.072*
C780.5708 (3)0.4696 (7)0.0204 (5)0.052 (4)
H780.59090.39040.00690.062*
C810.2986 (4)0.2984 (8)0.0599 (6)0.043 (3)
C820.2876 (5)0.3050 (13)0.1397 (6)0.082 (5)
H820.29130.22910.17000.099*
C830.2713 (5)0.4250 (17)0.1741 (6)0.126 (9)
H830.26390.42940.22740.152*
C840.2659 (4)0.5385 (12)0.1287 (11)0.138 (13)
H840.25490.61870.15170.166*
C850.2768 (4)0.5319 (8)0.0490 (10)0.109 (8)
H850.27320.60780.01870.131*
C860.2932 (4)0.4119 (11)0.0146 (6)0.072 (5)
H860.30050.40750.03870.087*
B10.3525 (8)0.093 (2)0.0340 (11)0.070 (5)*
H10.36040.18400.06800.085*
B20.3715 (7)0.0672 (16)0.0680 (10)0.048 (4)*
H20.39320.08450.12560.058*
B30.2889 (7)0.0237 (15)0.0569 (9)0.048 (4)*
H30.25670.01130.10740.058*
B40.2833 (8)0.0759 (17)0.0295 (10)0.063 (5)*
H40.24620.15370.03470.076*
B50.3653 (9)0.085 (2)0.0690 (11)0.073 (5)*
H50.38360.17050.10160.087*
B60.4166 (9)0.0019 (17)0.0060 (10)0.068 (5)*
H60.46740.02530.00480.082*
B90.2633 (7)0.0958 (14)0.0332 (8)0.041 (4)*
H90.21580.14510.03690.049*
B100.3084 (9)0.012 (2)0.1110 (12)0.077 (6)*
H100.29030.00990.16980.092*
H10A0.311 (6)0.121 (3)0.117 (7)0.092*
B110.3899 (8)0.0722 (18)0.0954 (10)0.069 (5)*
H110.42510.10500.13940.083*
N10.4961 (6)0.3645 (12)0.2742 (7)0.063 (3)*
C110.4646 (7)0.2853 (14)0.3396 (8)0.065 (4)*
H11A0.45500.34460.38250.078*
H11B0.49530.21970.35810.078*
C120.4020 (8)0.2152 (17)0.3151 (10)0.090 (5)*
H12A0.36980.28110.30150.108*
H12B0.41050.16220.26910.108*
C130.3753 (8)0.1270 (18)0.3783 (10)0.091 (5)*
H13A0.36870.17870.42520.109*
H13B0.40640.05780.39000.109*
C140.3113 (11)0.064 (2)0.3535 (15)0.145 (8)*
H14A0.29580.00720.39410.217*
H14B0.31780.01380.30680.217*
H14C0.27990.13270.34390.217*
C210.5164 (7)0.2742 (15)0.2063 (8)0.065 (4)*
H21A0.47750.23250.18610.078*
H21B0.53340.33030.16530.078*
C220.5659 (8)0.1651 (17)0.2214 (10)0.091 (5)*
H22A0.55350.12000.26890.109*
H22B0.60750.20710.23100.109*
C230.5761 (8)0.0571 (16)0.1564 (10)0.088 (5)*
H23A0.60690.00840.17490.105*
H23B0.53520.01230.14690.105*
C240.5998 (9)0.113 (2)0.0836 (11)0.118 (7)*
H24A0.60530.04380.04600.177*
H24B0.64060.15640.09240.177*
H24C0.56900.17650.06430.177*
C310.4517 (8)0.4681 (15)0.2447 (10)0.076 (5)*
H31A0.41730.42490.21580.091*
H31B0.47560.52270.20810.091*
C320.4209 (9)0.558 (2)0.3040 (11)0.106 (6)*
H32A0.45360.58340.34190.128*
H32B0.38750.50920.33140.128*
C330.3904 (11)0.685 (2)0.2700 (14)0.137 (8)*
H33A0.36990.66310.22090.165*
H33B0.35660.71510.30520.165*
C340.4346 (14)0.794 (3)0.2570 (17)0.194 (12)*
H34A0.41110.86860.23700.291*
H34B0.46710.76770.22000.291*
H34C0.45510.81770.30520.291*
C410.5555 (7)0.4269 (15)0.3111 (8)0.061 (4)*
H41A0.58410.35680.32870.074*
H41B0.54200.47650.35660.074*
C420.5940 (7)0.5196 (16)0.2575 (9)0.076 (5)*
H42A0.61000.47010.21300.091*
H42B0.56580.58920.23840.091*
C430.6492 (7)0.5789 (15)0.2997 (9)0.071 (5)*
H43A0.67670.50850.31920.086*
H43B0.63280.62770.34420.086*
C440.6895 (7)0.6712 (15)0.2499 (8)0.073 (5)*
H44A0.72430.70690.28050.109*
H44B0.66270.74210.23110.109*
H44C0.70700.62300.20660.109*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C70.034 (7)0.034 (7)0.056 (8)0.003 (6)0.002 (7)0.002 (7)
C80.026 (6)0.047 (8)0.027 (6)0.001 (6)0.001 (5)0.004 (6)
C710.031 (7)0.046 (8)0.054 (9)0.002 (7)0.001 (7)0.007 (8)
C720.041 (7)0.047 (8)0.048 (8)0.024 (7)0.016 (7)0.025 (8)
C730.030 (6)0.038 (7)0.053 (8)0.009 (6)0.003 (7)0.009 (7)
C740.045 (7)0.046 (8)0.041 (8)0.006 (8)0.008 (6)0.012 (7)
C750.060 (9)0.050 (9)0.043 (8)0.007 (8)0.003 (8)0.007 (8)
C760.055 (9)0.044 (9)0.060 (9)0.019 (8)0.003 (8)0.011 (8)
C770.033 (7)0.064 (10)0.084 (11)0.003 (8)0.007 (8)0.008 (9)
C780.030 (7)0.044 (8)0.083 (10)0.011 (7)0.007 (8)0.014 (8)
C810.021 (6)0.053 (9)0.056 (9)0.001 (7)0.014 (7)0.029 (8)
C820.056 (10)0.117 (16)0.073 (11)0.012 (10)0.010 (8)0.040 (11)
C830.062 (12)0.21 (3)0.109 (17)0.032 (16)0.003 (11)0.06 (2)
C840.041 (10)0.14 (2)0.23 (3)0.037 (12)0.061 (16)0.15 (2)
C850.055 (10)0.053 (11)0.22 (2)0.006 (9)0.005 (14)0.054 (15)
C860.043 (8)0.056 (10)0.118 (13)0.015 (8)0.021 (9)0.009 (11)
Geometric parameters (Å, º) top
C71—C721.209 (16)B10—B111.80 (3)
C72—C731.444 (16)B10—H101.1000
C73—C741.3900B10—H10A1.10 (2)
C73—C781.3900B11—H10A1.74 (13)
C74—C751.3900B11—H111.1000
C74—H740.9300N1—C311.480 (18)
C75—C761.3900N1—C411.518 (16)
C75—H750.9300N1—C111.523 (17)
C76—C771.3900N1—C211.540 (17)
C76—H760.9300C11—C121.531 (19)
C77—C781.3900C11—H11A0.9700
C77—H770.9300C11—H11B0.9700
C78—H780.9300C12—C131.51 (2)
C81—C821.3900C12—H12A0.9700
C81—C861.3900C12—H12B0.9700
C82—C831.3900C13—C141.53 (2)
C82—H820.9300C13—H13A0.9700
C83—C841.3900C13—H13B0.9700
C83—H830.9300C14—H14A0.9600
C84—C851.3900C14—H14B0.9600
C84—H840.9300C14—H14C0.9600
C85—C861.3900C21—C221.525 (19)
C85—H850.9300C21—H21A0.9700
C86—H860.9300C21—H21B0.9700
B1—B21.77 (2)C22—C231.57 (2)
B1—B31.81 (2)C22—H22A0.9700
B1—B41.80 (2)C22—H22B0.9700
B1—B51.79 (3)C23—C241.46 (2)
B1—B61.77 (2)C23—H23A0.9700
B1—H11.1000C23—H23B0.9700
B2—B31.77 (2)C24—H24A0.9600
B2—B61.71 (2)C24—H24B0.9600
B2—H21.1000C24—H24C0.9600
B3—B41.80 (2)C31—C321.51 (2)
B3—B91.79 (2)C31—H31A0.9700
B3—H31.1000C31—H31B0.9700
B4—B51.82 (2)C32—C331.54 (2)
B4—B91.78 (2)C32—H32A0.9700
B4—B101.74 (3)C32—H32B0.9700
B4—H41.1000C33—C341.44 (3)
B5—B61.75 (3)C33—H33A0.9700
B5—B101.69 (3)C33—H33B0.9700
B5—B111.72 (3)C34—H34A0.9600
B5—H51.1000C34—H34B0.9600
B6—B111.78 (2)C34—H34C0.9600
B6—H61.1000C41—C421.535 (19)
C7—C711.428 (17)C41—H41A0.9700
C7—C81.608 (15)C41—H41B0.9700
C7—B21.75 (2)C42—C431.477 (18)
C7—B61.71 (2)C42—H42A0.9700
C7—B111.62 (2)C42—H42B0.9700
C8—C811.514 (14)C43—C441.514 (18)
C8—B21.737 (18)C43—H43A0.9700
C8—B31.676 (18)C43—H43B0.9700
C8—B91.605 (17)C44—H44A0.9600
B9—B101.83 (2)C44—H44B0.9600
B9—H91.1000C44—H44C0.9600
C71—C7—C8117.1 (10)B5—B6—H6123.9
C71—C7—B11121.5 (11)B1—B6—H6120.7
C8—C7—B11114.0 (10)B11—B6—H6122.7
C71—C7—B6118.3 (10)C8—B9—B4105.5 (10)
C8—C7—B6110.1 (10)C8—B9—B358.9 (8)
B11—C7—B664.7 (10)B4—B9—B360.4 (9)
C71—C7—B2112.9 (10)C8—B9—B10107.1 (10)
C8—C7—B262.2 (7)B4—B9—B1057.4 (9)
B11—C7—B2114.8 (10)B3—B9—B10107.1 (10)
B6—C7—B259.3 (9)C8—B9—H9115.2
C81—C8—C7116.2 (9)B4—B9—H9130.4
C81—C8—B9119.7 (9)B3—B9—H9119.8
C7—C8—B9110.6 (9)B10—B9—H9128.1
C81—C8—B3121.3 (9)B4—B10—B564.3 (11)
C7—C8—B3113.2 (10)B4—B10—B959.8 (10)
B9—C8—B366.1 (8)B5—B10—B9107.9 (14)
C81—C8—B2117.5 (9)B4—B10—B11109.2 (14)
C7—C8—B262.9 (8)B5—B10—B1159.0 (11)
B9—C8—B2116.6 (10)B9—B10—B11102.1 (12)
B3—C8—B262.4 (8)B4—B10—H10122.2
C72—C71—C7176.2 (14)B5—B10—H10120.7
C71—C72—C73174.7 (13)B9—B10—H10126.2
C74—C73—C78120.0B11—B10—H10121.4
C74—C73—C72119.1 (7)B4—B10—H10A127 (7)
C78—C73—C72120.9 (7)B5—B10—H10A125 (7)
C75—C74—C73120.0B9—B10—H10A69 (7)
C75—C74—H74120.0B11—B10—H10A69 (7)
C73—C74—H74120.0H10—B10—H10A97.9
C74—C75—C76120.0C7—B11—B5105.3 (13)
C74—C75—H75120.0C7—B11—B660.1 (9)
C76—C75—H75120.0B5—B11—B659.8 (10)
C77—C76—C75120.0C7—B11—B10105.6 (12)
C77—C76—H76120.0B5—B11—B1057.2 (10)
C75—C76—H76120.0B6—B11—B10106.4 (13)
C76—C77—C78120.0C7—B11—H10A89 (4)
C76—C77—H77120.0B5—B11—H10A92.4 (19)
C78—C77—H77120.0B6—B11—H10A126 (4)
C77—C78—C73120.0B10—B11—H10A36.3 (13)
C77—C78—H78120.0C7—B11—H11116.1
C73—C78—H78120.0B5—B11—H11130.7
C82—C81—C86120.0B6—B11—H11120.6
C82—C81—C8120.8 (9)B10—B11—H11127.9
C86—C81—C8119.2 (9)H10A—B11—H11112.8
C83—C82—C81120.0C31—N1—C41110.4 (11)
C83—C82—H82120.0C31—N1—C11111.1 (11)
C81—C82—H82120.0C41—N1—C11104.7 (11)
C82—C83—C84120.0C31—N1—C21109.1 (11)
C82—C83—H83120.0C41—N1—C21110.1 (10)
C84—C83—H83120.0C11—N1—C21111.3 (10)
C85—C84—C83120.0N1—C11—C12113.5 (12)
C85—C84—H84120.0N1—C11—H11A108.9
C83—C84—H84120.0C12—C11—H11A108.9
C84—C85—C86120.0N1—C11—H11B108.9
C84—C85—H85120.0C12—C11—H11B108.9
C86—C85—H85120.0H11A—C11—H11B107.7
C85—C86—C81120.0C13—C12—C11112.5 (13)
C85—C86—H86120.0C13—C12—H12A109.1
C81—C86—H86120.0C11—C12—H12A109.1
B6—B1—B257.8 (10)C13—C12—H12B109.1
B6—B1—B558.7 (10)C11—C12—H12B109.1
B2—B1—B5104.5 (15)H12A—C12—H12B107.8
B6—B1—B3105.8 (13)C12—C13—C14111.1 (15)
B2—B1—B359.4 (9)C12—C13—H13A109.4
B5—B1—B3106.9 (14)C14—C13—H13A109.4
B6—B1—B4107.6 (13)C12—C13—H13B109.4
B2—B1—B4106.7 (13)C14—C13—H13B109.4
B5—B1—B461.0 (10)H13A—C13—H13B108.0
B3—B1—B459.7 (9)C13—C14—H14A109.5
B6—B1—H1123.2C13—C14—H14B109.5
B2—B1—H1123.9H14A—C14—H14B109.5
B5—B1—H1122.8C13—C14—H14C109.5
B3—B1—H1122.5H14A—C14—H14C109.5
B4—B1—H1121.2H14B—C14—H14C109.5
B6—B2—C8104.1 (11)C22—C21—N1118.7 (12)
B6—B2—C759.2 (9)C22—C21—H21A107.6
C8—B2—C755.0 (7)N1—C21—H21A107.6
B6—B2—B3110.3 (12)C22—C21—H21B107.6
C8—B2—B357.1 (8)N1—C21—H21B107.6
C7—B2—B3102.4 (10)H21A—C21—H21B107.1
B6—B2—B161.3 (10)C21—C22—C23117.9 (14)
C8—B2—B1103.8 (11)C21—C22—H22A107.8
C7—B2—B1104.5 (12)C23—C22—H22A107.8
B3—B2—B161.5 (9)C21—C22—H22B107.8
B6—B2—H2120.6C23—C22—H22B107.8
C8—B2—H2126.4H22A—C22—H22B107.2
C7—B2—H2126.1C24—C23—C22112.6 (14)
B3—B2—H2122.0C24—C23—H23A109.1
B1—B2—H2122.2C22—C23—H23A109.1
C8—B3—B4102.0 (10)C24—C23—H23B109.1
C8—B3—B955.1 (7)C22—C23—H23B109.1
B4—B3—B959.6 (9)H23A—C23—H23B107.8
C8—B3—B260.5 (8)C23—C24—H24A109.5
B4—B3—B2106.9 (11)C23—C24—H24B109.5
B9—B3—B2106.1 (10)H24A—C24—H24B109.5
C8—B3—B1104.5 (11)C23—C24—H24C109.5
B4—B3—B160.1 (9)H24A—C24—H24C109.5
B9—B3—B1107.0 (11)H24B—C24—H24C109.5
B2—B3—B159.1 (9)N1—C31—C32117.1 (13)
C8—B3—H3125.9N1—C31—H31A108.0
B4—B3—H3123.3C32—C31—H31A108.0
B9—B3—H3123.4N1—C31—H31B108.0
B2—B3—H3121.6C32—C31—H31B108.0
B1—B3—H3122.3H31A—C31—H31B107.3
B10—B4—B962.8 (10)C31—C32—C33114.7 (15)
B10—B4—B3111.1 (12)C31—C32—H32A108.6
B9—B4—B360.0 (9)C33—C32—H32A108.6
B10—B4—B1107.5 (12)C31—C32—H32B108.6
B9—B4—B1107.4 (12)C33—C32—H32B108.6
B3—B4—B160.2 (9)H32A—C32—H32B107.6
B10—B4—B556.5 (10)C34—C33—C32116 (2)
B9—B4—B5104.4 (12)C34—C33—H33A108.4
B3—B4—B5106.0 (12)C32—C33—H33A108.4
B1—B4—B559.2 (10)C34—C33—H33B108.4
B10—B4—H4120.5C32—C33—H33B108.4
B9—B4—H4122.1H33A—C33—H33B107.4
B3—B4—H4120.8C33—C34—H34A109.5
B1—B4—H4122.0C33—C34—H34B109.5
B5—B4—H4125.4H34A—C34—H34B109.5
B10—B5—B1163.9 (11)C33—C34—H34C109.5
B10—B5—B6113.3 (15)H34A—C34—H34C109.5
B11—B5—B661.7 (10)H34B—C34—H34C109.5
B10—B5—B1110.3 (15)N1—C41—C42114.8 (12)
B11—B5—B1110.4 (15)N1—C41—H41A108.6
B6—B5—B160.1 (10)C42—C41—H41A108.6
B10—B5—B459.2 (10)N1—C41—H41B108.6
B11—B5—B4109.1 (14)C42—C41—H41B108.6
B6—B5—B4107.8 (13)H41A—C41—H41B107.5
B1—B5—B459.9 (9)C43—C42—C41110.5 (12)
B10—B5—H5118.5C43—C42—H42A109.5
B11—B5—H5119.3C41—C42—H42A109.5
B6—B5—H5120.1C43—C42—H42B109.5
B1—B5—H5121.1C41—C42—H42B109.5
B4—B5—H5123.1H42A—C42—H42B108.1
C7—B6—B261.6 (9)C42—C43—C44113.3 (12)
C7—B6—B5100.4 (12)C42—C43—H43A108.9
B2—B6—B5108.9 (12)C44—C43—H43A108.9
C7—B6—B1105.9 (12)C42—C43—H43B108.9
B2—B6—B160.9 (10)C44—C43—H43B108.9
B5—B6—B161.2 (10)H43A—C43—H43B107.7
C7—B6—B1155.2 (9)C43—C44—H44A109.5
B2—B6—B11108.7 (12)C43—C44—H44B109.5
B5—B6—B1158.4 (10)H44A—C44—H44B109.5
B1—B6—B11108.6 (12)C43—C44—H44C109.5
C7—B6—H6126.3H44A—C44—H44C109.5
B2—B6—H6119.3H44B—C44—H44C109.5
C71—C7—C8—C816.0 (15)B9—B4—B5—B664.3 (14)
B11—C7—C8—C81144.5 (11)B3—B4—B5—B62.0 (16)
B6—C7—C8—C81145.1 (10)B1—B4—B5—B637.5 (12)
B2—C7—C8—C81109.0 (10)B10—B4—B5—B1144.5 (16)
C71—C7—C8—B9146.9 (11)B9—B4—B5—B1101.9 (13)
B11—C7—C8—B93.6 (14)B3—B4—B5—B139.5 (12)
B6—C7—C8—B974.1 (12)C71—C7—B6—B2101.2 (13)
B2—C7—C8—B9110.2 (11)C8—C7—B6—B237.3 (10)
C71—C7—C8—B3141.2 (11)B11—C7—B6—B2145.1 (11)
B11—C7—C8—B368.3 (13)C71—C7—B6—B5152.8 (12)
B6—C7—C8—B32.2 (13)C8—C7—B6—B568.7 (13)
B2—C7—C8—B338.3 (10)B11—C7—B6—B539.1 (11)
C71—C7—C8—B2103.0 (12)B2—C7—B6—B5106.0 (12)
B11—C7—C8—B2106.5 (11)C71—C7—B6—B1144.4 (12)
B6—C7—C8—B236.1 (10)C8—C7—B6—B15.9 (14)
C8—C7—C71—C7276 (21)B11—C7—B6—B1101.9 (13)
B11—C7—C71—C7273 (21)B2—C7—B6—B143.2 (10)
B6—C7—C71—C72149 (20)C71—C7—B6—B11113.7 (13)
B2—C7—C71—C72145 (20)C8—C7—B6—B11107.8 (11)
C7—C71—C72—C73125 (20)B2—C7—B6—B11145.1 (11)
C71—C72—C73—C7471 (12)C8—B2—B6—C732.9 (9)
C71—C72—C73—C78106 (12)B3—B2—B6—C792.6 (11)
C78—C73—C74—C750.0B1—B2—B6—C7131.1 (12)
C72—C73—C74—C75177.2 (8)C8—B2—B6—B558.9 (14)
C73—C74—C75—C760.0C7—B2—B6—B591.8 (12)
C74—C75—C76—C770.0B3—B2—B6—B50.9 (16)
C75—C76—C77—C780.0B1—B2—B6—B539.3 (13)
C76—C77—C78—C730.0C8—B2—B6—B198.2 (11)
C74—C73—C78—C770.0C7—B2—B6—B1131.1 (12)
C72—C73—C78—C77177.2 (8)B3—B2—B6—B138.5 (11)
C7—C8—C81—C82114.7 (9)C8—B2—B6—B113.2 (14)
B9—C8—C81—C82108.2 (10)C7—B2—B6—B1129.7 (10)
B3—C8—C81—C8229.7 (11)B3—B2—B6—B1162.9 (14)
B2—C8—C81—C8243.2 (11)B1—B2—B6—B11101.4 (13)
C7—C8—C81—C8666.1 (10)B10—B5—B6—C71.6 (16)
B9—C8—C81—C8671.0 (11)B11—B5—B6—C737.4 (10)
B3—C8—C81—C86149.5 (8)B1—B5—B6—C7102.5 (13)
B2—C8—C81—C86137.6 (8)B4—B5—B6—C765.1 (14)
C86—C81—C82—C830.0B10—B5—B6—B261.7 (17)
C8—C81—C82—C83179.2 (8)B11—B5—B6—B2100.7 (13)
C81—C82—C83—C840.0B1—B5—B6—B239.2 (13)
C82—C83—C84—C850.0B4—B5—B6—B21.7 (17)
C83—C84—C85—C860.0B10—B5—B6—B1100.9 (16)
C84—C85—C86—C810.0B11—B5—B6—B1139.9 (14)
C82—C81—C86—C850.0B4—B5—B6—B137.4 (11)
C8—C81—C86—C85179.2 (8)B10—B5—B6—B1139.1 (13)
C81—C8—B2—B6141.7 (10)B1—B5—B6—B11139.9 (14)
C7—C8—B2—B634.7 (9)B4—B5—B6—B11102.5 (14)
B9—C8—B2—B666.0 (13)B2—B1—B6—C743.5 (10)
B3—C8—B2—B6105.3 (12)B5—B1—B6—C793.3 (13)
C81—C8—B2—C7107.0 (10)B3—B1—B6—C77.1 (14)
B9—C8—B2—C7100.7 (10)B4—B1—B6—C755.5 (15)
B3—C8—B2—C7140.0 (10)B5—B1—B6—B2136.8 (14)
C81—C8—B2—B3112.9 (10)B3—B1—B6—B236.4 (11)
C7—C8—B2—B3140.0 (10)B4—B1—B6—B299.0 (13)
B9—C8—B2—B339.4 (11)B2—B1—B6—B5136.8 (14)
C81—C8—B2—B1154.8 (10)B3—B1—B6—B5100.4 (14)
C7—C8—B2—B198.1 (11)B4—B1—B6—B537.9 (12)
B9—C8—B2—B12.5 (14)B2—B1—B6—B11101.5 (13)
B3—C8—B2—B141.9 (10)B5—B1—B6—B1135.4 (13)
C71—C7—B2—B6110.4 (11)B3—B1—B6—B1165.1 (14)
C8—C7—B2—B6140.0 (11)B4—B1—B6—B112.5 (16)
B11—C7—B2—B634.7 (12)C81—C8—B9—B4153.6 (10)
C71—C7—B2—C8109.7 (11)C7—C8—B9—B467.1 (12)
B11—C7—B2—C8105.2 (11)B3—C8—B9—B439.9 (10)
B6—C7—B2—C8140.0 (11)B2—C8—B9—B42.0 (13)
C71—C7—B2—B3143.2 (10)C81—C8—B9—B3113.7 (10)
C8—C7—B2—B333.5 (9)C7—C8—B9—B3107.0 (11)
B11—C7—B2—B371.7 (13)B2—C8—B9—B338.0 (10)
B6—C7—B2—B3106.4 (12)C81—C8—B9—B10146.3 (10)
C71—C7—B2—B1153.4 (10)C7—C8—B9—B107.1 (14)
C8—C7—B2—B196.9 (10)B3—C8—B9—B10100.0 (11)
B11—C7—B2—B18.3 (14)B2—C8—B9—B1062.0 (13)
B6—C7—B2—B143.0 (11)B10—B4—B9—C8100.6 (11)
B5—B1—B2—B637.1 (11)B3—B4—B9—C839.2 (9)
B3—B1—B2—B6138.4 (12)B1—B4—B9—C80.6 (13)
B4—B1—B2—B6100.6 (13)B5—B4—B9—C861.2 (12)
B6—B1—B2—C898.7 (12)B10—B4—B9—B3139.8 (12)
B5—B1—B2—C861.6 (13)B1—B4—B9—B338.6 (10)
B3—B1—B2—C839.7 (9)B5—B4—B9—B3100.4 (12)
B4—B1—B2—C81.9 (14)B3—B4—B9—B10139.8 (12)
B6—B1—B2—C741.9 (10)B1—B4—B9—B10101.2 (13)
B5—B1—B2—C74.8 (14)B5—B4—B9—B1039.4 (11)
B3—B1—B2—C796.5 (10)B4—B3—B9—C8134.6 (11)
B4—B1—B2—C758.7 (12)B2—B3—B9—C834.2 (9)
B6—B1—B2—B3138.4 (12)B1—B3—B9—C896.1 (11)
B5—B1—B2—B3101.3 (13)C8—B3—B9—B4134.6 (11)
B4—B1—B2—B337.8 (11)B2—B3—B9—B4100.5 (12)
C81—C8—B3—B4150.3 (9)B1—B3—B9—B438.5 (10)
C7—C8—B3—B464.3 (11)C8—B3—B9—B10100.0 (11)
B9—C8—B3—B438.9 (9)B4—B3—B9—B1034.7 (10)
B2—C8—B3—B4102.8 (11)B2—B3—B9—B1065.8 (13)
C81—C8—B3—B9111.4 (10)B1—B3—B9—B103.8 (13)
C7—C8—B3—B9103.2 (10)B9—B4—B10—B5132.4 (13)
B2—C8—B3—B9141.6 (10)B3—B4—B10—B595.6 (13)
C81—C8—B3—B2106.9 (11)B1—B4—B10—B531.5 (14)
C7—C8—B3—B238.4 (10)B3—B4—B10—B936.8 (10)
B9—C8—B3—B2141.6 (10)B1—B4—B10—B9100.9 (12)
C81—C8—B3—B1147.8 (10)B5—B4—B10—B9132.4 (13)
C7—C8—B3—B12.5 (13)B9—B4—B10—B1193.1 (13)
B9—C8—B3—B1100.8 (11)B3—B4—B10—B1156.3 (15)
B2—C8—B3—B140.9 (10)B1—B4—B10—B117.8 (17)
B6—B2—B3—C894.0 (12)B5—B4—B10—B1139.3 (12)
C7—B2—B3—C832.6 (8)B11—B5—B10—B4135.7 (14)
B1—B2—B3—C8132.4 (11)B6—B5—B10—B497.6 (14)
B6—B2—B3—B40.4 (14)B1—B5—B10—B432.4 (13)
C8—B2—B3—B494.4 (11)B11—B5—B10—B993.7 (13)
C7—B2—B3—B461.8 (12)B6—B5—B10—B955.5 (16)
B1—B2—B3—B438.0 (11)B1—B5—B10—B99.7 (18)
B6—B2—B3—B962.1 (13)B4—B5—B10—B942.1 (11)
C8—B2—B3—B932.0 (9)B6—B5—B10—B1138.2 (13)
C7—B2—B3—B90.6 (13)B1—B5—B10—B11103.4 (16)
B1—B2—B3—B9100.5 (12)B4—B5—B10—B11135.7 (14)
B6—B2—B3—B138.4 (11)C8—B9—B10—B497.8 (11)
C8—B2—B3—B1132.4 (11)B3—B9—B10—B435.9 (11)
C7—B2—B3—B199.8 (12)C8—B9—B10—B553.5 (15)
B6—B1—B3—C85.9 (14)B4—B9—B10—B544.3 (12)
B2—B1—B3—C841.6 (10)B3—B9—B10—B58.4 (15)
B5—B1—B3—C855.6 (14)C8—B9—B10—B117.5 (14)
B4—B1—B3—C895.6 (11)B4—B9—B10—B11105.3 (14)
B6—B1—B3—B4101.5 (13)B3—B9—B10—B1169.4 (13)
B2—B1—B3—B4137.2 (13)C71—C7—B11—B5149.8 (12)
B5—B1—B3—B440.1 (12)C8—C7—B11—B561.2 (14)
B6—B1—B3—B963.2 (13)B6—C7—B11—B540.7 (11)
B2—B1—B3—B998.9 (11)B2—C7—B11—B57.9 (15)
B5—B1—B3—B91.8 (15)C71—C7—B11—B6109.0 (13)
B4—B1—B3—B938.3 (10)C8—C7—B11—B6101.9 (11)
B6—B1—B3—B235.7 (11)B2—C7—B11—B632.8 (11)
B5—B1—B3—B297.1 (15)C71—C7—B11—B10150.7 (12)
B4—B1—B3—B2137.2 (13)C8—C7—B11—B101.6 (15)
C8—B3—B4—B101.3 (14)B6—C7—B11—B10100.3 (13)
B9—B3—B4—B1037.9 (11)B2—C7—B11—B1067.5 (14)
B2—B3—B4—B1061.1 (14)B10—B5—B11—C799.0 (13)
B1—B3—B4—B1098.7 (13)B6—B5—B11—C740.9 (11)
C8—B3—B4—B936.6 (9)B1—B5—B11—C74.3 (16)
B2—B3—B4—B999.1 (11)B4—B5—B11—C759.6 (15)
B1—B3—B4—B9136.6 (12)B10—B5—B11—B6139.9 (14)
C8—B3—B4—B1100.0 (11)B1—B5—B11—B636.5 (12)
B9—B3—B4—B1136.6 (12)B4—B5—B11—B6100.5 (13)
B2—B3—B4—B137.6 (11)B6—B5—B11—B10139.9 (14)
C8—B3—B4—B561.0 (13)B1—B5—B11—B10103.3 (15)
B9—B3—B4—B597.6 (12)B4—B5—B11—B1039.4 (12)
B2—B3—B4—B51.4 (14)B2—B6—B11—C732.1 (10)
B1—B3—B4—B539.0 (12)B5—B6—B11—C7133.3 (12)
B6—B1—B4—B106.4 (17)B1—B6—B11—C796.7 (13)
B2—B1—B4—B1067.1 (15)C7—B6—B11—B5133.3 (12)
B5—B1—B4—B1030.5 (13)B2—B6—B11—B5101.2 (13)
B3—B1—B4—B10104.7 (13)B1—B6—B11—B536.5 (13)
B6—B1—B4—B959.8 (14)C7—B6—B11—B1098.9 (12)
B2—B1—B4—B90.9 (15)B2—B6—B11—B1066.8 (14)
B5—B1—B4—B996.7 (13)B5—B6—B11—B1034.4 (12)
B3—B1—B4—B938.5 (10)B1—B6—B11—B102.2 (16)
B6—B1—B4—B398.3 (13)B4—B10—B11—C756.6 (15)
B2—B1—B4—B337.6 (11)B5—B10—B11—C798.3 (14)
B5—B1—B4—B3135.2 (14)B9—B10—B11—C75.4 (14)
B6—B1—B4—B536.9 (12)B4—B10—B11—B541.8 (13)
B2—B1—B4—B597.6 (15)B9—B10—B11—B5103.7 (14)
B3—B1—B4—B5135.2 (14)B4—B10—B11—B66.2 (17)
B6—B1—B5—B10105.9 (15)B5—B10—B11—B635.5 (12)
B2—B1—B5—B1069.2 (15)B9—B10—B11—B668.2 (14)
B3—B1—B5—B107.3 (19)C31—N1—C11—C1259.7 (16)
B4—B1—B5—B1032.1 (13)C41—N1—C11—C12178.9 (12)
B6—B1—B5—B1137.2 (12)C21—N1—C11—C1262.2 (15)
B2—B1—B5—B110.5 (17)N1—C11—C12—C13174.5 (13)
B3—B1—B5—B1161.3 (15)C11—C12—C13—C14177.1 (15)
B4—B1—B5—B11100.8 (14)C31—N1—C21—C22175.8 (13)
B2—B1—B5—B636.7 (11)C41—N1—C21—C2254.5 (16)
B3—B1—B5—B698.5 (13)C11—N1—C21—C2261.2 (16)
B4—B1—B5—B6138.0 (13)N1—C21—C22—C23168.4 (13)
B6—B1—B5—B4138.0 (13)C21—C22—C23—C2462 (2)
B2—B1—B5—B4101.3 (12)C41—N1—C31—C3265.0 (18)
B3—B1—B5—B439.4 (11)C11—N1—C31—C3250.7 (18)
B9—B4—B5—B1042.6 (12)C21—N1—C31—C32173.9 (14)
B3—B4—B5—B10105.0 (13)N1—C31—C32—C33164.4 (15)
B1—B4—B5—B10144.5 (16)C31—C32—C33—C3483 (2)
B10—B4—B5—B1141.5 (13)C31—N1—C41—C4256.9 (17)
B9—B4—B5—B111.1 (16)C11—N1—C41—C42176.6 (12)
B3—B4—B5—B1163.5 (15)C21—N1—C41—C4263.6 (15)
B1—B4—B5—B11103.0 (15)N1—C41—C42—C43177.8 (12)
B10—B4—B5—B6107.0 (15)C41—C42—C43—C44179.7 (12)
 

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