Tetra-n-butyl­ammonium 7-phenyl­ethynyl-8-phenyl-7,8-nido-dicarbadeca­hydro­undecaborate(1−)

Rosair, G.M.; Schmidt, F.H.; Welch, A.J.

doi:10.1107/S1600536801018888

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Tetra-n-butylammonium 7-phenylethynyl-8-phenyl-7,8-nido-dicarbadecahydroundecaborate(1-)

G. M. Rosair, F. H. Schmidt and A. J. Welch

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.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801018888/wn6061sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536801018888/wn6061Isup2.hkl Contains datablock I

CCDC reference: 177206

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (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


 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.


 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.


 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⁺·C₁₆H₂₀B₉⁻	D_x = 1.024 Mg m⁻³
M_r = 552.07	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pna2₁	Cell parameters from 59 reflections
a = 20.626 (4) Å	θ = 3.9–22.3°
b = 10.099 (2) Å	µ = 0.05 mm⁻¹
c = 17.183 (3) Å	T = 293 K
V = 3579.3 (12) Å³	Plate, colourless
Z = 4	0.74 × 0.42 × 0.26 mm
F(000) = 1200

Data collection top

Bruker P4 diffractometer	R_int = 0.061
Radiation source: fine-focus sealed tube	θ_max = 24.9°, θ_min = 2.0°
Graphite monochromator	h = −1→23
ω scans	k = −1→10
3381 measured reflections	l = −20→1
2457 independent reflections	3 standard reflections every 97 reflections
1104 reflections with I > 2σ(I)	intensity decay: none

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.102	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.302	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ²(F_o²) + (0.1216P)² + 6.0328P] where P = (F_o² + 2F_c²)/3
2457 reflections	(Δ/σ)_max < 0.001
228 parameters	Δρ_max = 0.41 e Å⁻³
2 restraints	Δρ_min = −0.27 e Å⁻³

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

	x	y	z	U_iso*/U_eq
C7	0.3868 (5)	0.1585 (12)	−0.0163 (7)	0.041 (3)
C8	0.3156 (5)	0.1683 (12)	0.0213 (6)	0.033 (3)
C71	0.4297 (6)	0.2674 (13)	−0.0035 (8)	0.044 (3)
C72	0.4640 (6)	0.3636 (13)	0.0043 (7)	0.045 (3)
C73	0.5035 (3)	0.4781 (6)	0.0211 (4)	0.040 (3)
C74	0.4735 (3)	0.5963 (8)	0.0413 (5)	0.044 (3)
H74	0.4285	0.6020	0.0417	0.053*
C75	0.5107 (4)	0.7061 (6)	0.0610 (5)	0.051 (4)
H75	0.4906	0.7852	0.0746	0.061*
C76	0.5780 (4)	0.6976 (7)	0.0604 (5)	0.053 (4)
H76	0.6029	0.7710	0.0735	0.064*
C77	0.6080 (3)	0.5793 (9)	0.0401 (6)	0.060 (4)
H77	0.6530	0.5737	0.0397	0.072*
C78	0.5708 (3)	0.4696 (7)	0.0204 (5)	0.052 (4)
H78	0.5909	0.3904	0.0069	0.062*
C81	0.2986 (4)	0.2984 (8)	0.0599 (6)	0.043 (3)
C82	0.2876 (5)	0.3050 (13)	0.1397 (6)	0.082 (5)
H82	0.2913	0.2291	0.1700	0.099*
C83	0.2713 (5)	0.4250 (17)	0.1741 (6)	0.126 (9)
H83	0.2639	0.4294	0.2274	0.152*
C84	0.2659 (4)	0.5385 (12)	0.1287 (11)	0.138 (13)
H84	0.2549	0.6187	0.1517	0.166*
C85	0.2768 (4)	0.5319 (8)	0.0490 (10)	0.109 (8)
H85	0.2732	0.6078	0.0187	0.131*
C86	0.2932 (4)	0.4119 (11)	0.0146 (6)	0.072 (5)
H86	0.3005	0.4075	−0.0387	0.087*
B1	0.3525 (8)	−0.093 (2)	0.0340 (11)	0.070 (5)*
H1	0.3604	−0.1840	0.0680	0.085*
B2	0.3715 (7)	0.0672 (16)	0.0680 (10)	0.048 (4)*
H2	0.3932	0.0845	0.1256	0.058*
B3	0.2889 (7)	0.0237 (15)	0.0569 (9)	0.048 (4)*
H3	0.2567	0.0113	0.1074	0.058*
B4	0.2833 (8)	−0.0759 (17)	−0.0295 (10)	0.063 (5)*
H4	0.2462	−0.1537	−0.0347	0.076*
B5	0.3653 (9)	−0.085 (2)	−0.0690 (11)	0.073 (5)*
H5	0.3836	−0.1705	−0.1016	0.087*
B6	0.4166 (9)	0.0019 (17)	−0.0060 (10)	0.068 (5)*
H6	0.4674	−0.0253	0.0048	0.082*
B9	0.2633 (7)	0.0958 (14)	−0.0332 (8)	0.041 (4)*
H9	0.2158	0.1451	−0.0369	0.049*
B10	0.3084 (9)	0.012 (2)	−0.1110 (12)	0.077 (6)*
H10	0.2903	−0.0099	−0.1698	0.092*
H10A	0.311 (6)	0.121 (3)	−0.117 (7)	0.092*
B11	0.3899 (8)	0.0722 (18)	−0.0954 (10)	0.069 (5)*
H11	0.4251	0.1050	−0.1394	0.083*
N1	0.4961 (6)	0.3645 (12)	0.2742 (7)	0.063 (3)*
C11	0.4646 (7)	0.2853 (14)	0.3396 (8)	0.065 (4)*
H11A	0.4550	0.3446	0.3825	0.078*
H11B	0.4953	0.2197	0.3581	0.078*
C12	0.4020 (8)	0.2152 (17)	0.3151 (10)	0.090 (5)*
H12A	0.3698	0.2811	0.3015	0.108*
H12B	0.4105	0.1622	0.2691	0.108*
C13	0.3753 (8)	0.1270 (18)	0.3783 (10)	0.091 (5)*
H13A	0.3687	0.1787	0.4252	0.109*
H13B	0.4064	0.0578	0.3900	0.109*
C14	0.3113 (11)	0.064 (2)	0.3535 (15)	0.145 (8)*
H14A	0.2958	0.0072	0.3941	0.217*
H14B	0.3178	0.0138	0.3068	0.217*
H14C	0.2799	0.1327	0.3439	0.217*
C21	0.5164 (7)	0.2742 (15)	0.2063 (8)	0.065 (4)*
H21A	0.4775	0.2325	0.1861	0.078*
H21B	0.5334	0.3303	0.1653	0.078*
C22	0.5659 (8)	0.1651 (17)	0.2214 (10)	0.091 (5)*
H22A	0.5535	0.1200	0.2689	0.109*
H22B	0.6075	0.2071	0.2310	0.109*
C23	0.5761 (8)	0.0571 (16)	0.1564 (10)	0.088 (5)*
H23A	0.6069	−0.0084	0.1749	0.105*
H23B	0.5352	0.0123	0.1469	0.105*
C24	0.5998 (9)	0.113 (2)	0.0836 (11)	0.118 (7)*
H24A	0.6053	0.0438	0.0460	0.177*
H24B	0.6406	0.1564	0.0924	0.177*
H24C	0.5690	0.1765	0.0643	0.177*
C31	0.4517 (8)	0.4681 (15)	0.2447 (10)	0.076 (5)*
H31A	0.4173	0.4249	0.2158	0.091*
H31B	0.4756	0.5227	0.2081	0.091*
C32	0.4209 (9)	0.558 (2)	0.3040 (11)	0.106 (6)*
H32A	0.4536	0.5834	0.3419	0.128*
H32B	0.3875	0.5092	0.3314	0.128*
C33	0.3904 (11)	0.685 (2)	0.2700 (14)	0.137 (8)*
H33A	0.3699	0.6631	0.2209	0.165*
H33B	0.3566	0.7151	0.3052	0.165*
C34	0.4346 (14)	0.794 (3)	0.2570 (17)	0.194 (12)*
H34A	0.4111	0.8686	0.2370	0.291*
H34B	0.4671	0.7677	0.2200	0.291*
H34C	0.4551	0.8177	0.3052	0.291*
C41	0.5555 (7)	0.4269 (15)	0.3111 (8)	0.061 (4)*
H41A	0.5841	0.3568	0.3287	0.074*
H41B	0.5420	0.4765	0.3566	0.074*
C42	0.5940 (7)	0.5196 (16)	0.2575 (9)	0.076 (5)*
H42A	0.6100	0.4701	0.2130	0.091*
H42B	0.5658	0.5892	0.2384	0.091*
C43	0.6492 (7)	0.5789 (15)	0.2997 (9)	0.071 (5)*
H43A	0.6767	0.5085	0.3192	0.086*
H43B	0.6328	0.6277	0.3442	0.086*
C44	0.6895 (7)	0.6712 (15)	0.2499 (8)	0.073 (5)*
H44A	0.7243	0.7069	0.2805	0.109*
H44B	0.6627	0.7421	0.2311	0.109*
H44C	0.7070	0.6230	0.2066	0.109*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C7	0.034 (7)	0.034 (7)	0.056 (8)	−0.003 (6)	0.002 (7)	−0.002 (7)
C8	0.026 (6)	0.047 (8)	0.027 (6)	−0.001 (6)	0.001 (5)	0.004 (6)
C71	0.031 (7)	0.046 (8)	0.054 (9)	0.002 (7)	0.001 (7)	0.007 (8)
C72	0.041 (7)	0.047 (8)	0.048 (8)	0.024 (7)	0.016 (7)	0.025 (8)
C73	0.030 (6)	0.038 (7)	0.053 (8)	−0.009 (6)	0.003 (7)	0.009 (7)
C74	0.045 (7)	0.046 (8)	0.041 (8)	0.006 (8)	−0.008 (6)	0.012 (7)
C75	0.060 (9)	0.050 (9)	0.043 (8)	0.007 (8)	0.003 (8)	−0.007 (8)
C76	0.055 (9)	0.044 (9)	0.060 (9)	−0.019 (8)	−0.003 (8)	0.011 (8)
C77	0.033 (7)	0.064 (10)	0.084 (11)	−0.003 (8)	−0.007 (8)	0.008 (9)
C78	0.030 (7)	0.044 (8)	0.083 (10)	0.011 (7)	−0.007 (8)	0.014 (8)
C81	0.021 (6)	0.053 (9)	0.056 (9)	−0.001 (7)	0.014 (7)	−0.029 (8)
C82	0.056 (10)	0.117 (16)	0.073 (11)	0.012 (10)	0.010 (8)	−0.040 (11)
C83	0.062 (12)	0.21 (3)	0.109 (17)	0.032 (16)	0.003 (11)	−0.06 (2)
C84	0.041 (10)	0.14 (2)	0.23 (3)	0.037 (12)	−0.061 (16)	−0.15 (2)
C85	0.055 (10)	0.053 (11)	0.22 (2)	0.006 (9)	−0.005 (14)	−0.054 (15)
C86	0.043 (8)	0.056 (10)	0.118 (13)	0.015 (8)	0.021 (9)	−0.009 (11)

Geometric parameters (Å, º) top

C71—C72	1.209 (16)	B10—B11	1.80 (3)
C72—C73	1.444 (16)	B10—H10	1.1000
C73—C74	1.3900	B10—H10A	1.10 (2)
C73—C78	1.3900	B11—H10A	1.74 (13)
C74—C75	1.3900	B11—H11	1.1000
C74—H74	0.9300	N1—C31	1.480 (18)
C75—C76	1.3900	N1—C41	1.518 (16)
C75—H75	0.9300	N1—C11	1.523 (17)
C76—C77	1.3900	N1—C21	1.540 (17)
C76—H76	0.9300	C11—C12	1.531 (19)
C77—C78	1.3900	C11—H11A	0.9700
C77—H77	0.9300	C11—H11B	0.9700
C78—H78	0.9300	C12—C13	1.51 (2)
C81—C82	1.3900	C12—H12A	0.9700
C81—C86	1.3900	C12—H12B	0.9700
C82—C83	1.3900	C13—C14	1.53 (2)
C82—H82	0.9300	C13—H13A	0.9700
C83—C84	1.3900	C13—H13B	0.9700
C83—H83	0.9300	C14—H14A	0.9600
C84—C85	1.3900	C14—H14B	0.9600
C84—H84	0.9300	C14—H14C	0.9600
C85—C86	1.3900	C21—C22	1.525 (19)
C85—H85	0.9300	C21—H21A	0.9700
C86—H86	0.9300	C21—H21B	0.9700
B1—B2	1.77 (2)	C22—C23	1.57 (2)
B1—B3	1.81 (2)	C22—H22A	0.9700
B1—B4	1.80 (2)	C22—H22B	0.9700
B1—B5	1.79 (3)	C23—C24	1.46 (2)
B1—B6	1.77 (2)	C23—H23A	0.9700
B1—H1	1.1000	C23—H23B	0.9700
B2—B3	1.77 (2)	C24—H24A	0.9600
B2—B6	1.71 (2)	C24—H24B	0.9600
B2—H2	1.1000	C24—H24C	0.9600
B3—B4	1.80 (2)	C31—C32	1.51 (2)
B3—B9	1.79 (2)	C31—H31A	0.9700
B3—H3	1.1000	C31—H31B	0.9700
B4—B5	1.82 (2)	C32—C33	1.54 (2)
B4—B9	1.78 (2)	C32—H32A	0.9700
B4—B10	1.74 (3)	C32—H32B	0.9700
B4—H4	1.1000	C33—C34	1.44 (3)
B5—B6	1.75 (3)	C33—H33A	0.9700
B5—B10	1.69 (3)	C33—H33B	0.9700
B5—B11	1.72 (3)	C34—H34A	0.9600
B5—H5	1.1000	C34—H34B	0.9600
B6—B11	1.78 (2)	C34—H34C	0.9600
B6—H6	1.1000	C41—C42	1.535 (19)
C7—C71	1.428 (17)	C41—H41A	0.9700
C7—C8	1.608 (15)	C41—H41B	0.9700
C7—B2	1.75 (2)	C42—C43	1.477 (18)
C7—B6	1.71 (2)	C42—H42A	0.9700
C7—B11	1.62 (2)	C42—H42B	0.9700
C8—C81	1.514 (14)	C43—C44	1.514 (18)
C8—B2	1.737 (18)	C43—H43A	0.9700
C8—B3	1.676 (18)	C43—H43B	0.9700
C8—B9	1.605 (17)	C44—H44A	0.9600
B9—B10	1.83 (2)	C44—H44B	0.9600
B9—H9	1.1000	C44—H44C	0.9600

C71—C7—C8	117.1 (10)	B5—B6—H6	123.9
C71—C7—B11	121.5 (11)	B1—B6—H6	120.7
C8—C7—B11	114.0 (10)	B11—B6—H6	122.7
C71—C7—B6	118.3 (10)	C8—B9—B4	105.5 (10)
C8—C7—B6	110.1 (10)	C8—B9—B3	58.9 (8)
B11—C7—B6	64.7 (10)	B4—B9—B3	60.4 (9)
C71—C7—B2	112.9 (10)	C8—B9—B10	107.1 (10)
C8—C7—B2	62.2 (7)	B4—B9—B10	57.4 (9)
B11—C7—B2	114.8 (10)	B3—B9—B10	107.1 (10)
B6—C7—B2	59.3 (9)	C8—B9—H9	115.2
C81—C8—C7	116.2 (9)	B4—B9—H9	130.4
C81—C8—B9	119.7 (9)	B3—B9—H9	119.8
C7—C8—B9	110.6 (9)	B10—B9—H9	128.1
C81—C8—B3	121.3 (9)	B4—B10—B5	64.3 (11)
C7—C8—B3	113.2 (10)	B4—B10—B9	59.8 (10)
B9—C8—B3	66.1 (8)	B5—B10—B9	107.9 (14)
C81—C8—B2	117.5 (9)	B4—B10—B11	109.2 (14)
C7—C8—B2	62.9 (8)	B5—B10—B11	59.0 (11)
B9—C8—B2	116.6 (10)	B9—B10—B11	102.1 (12)
B3—C8—B2	62.4 (8)	B4—B10—H10	122.2
C72—C71—C7	176.2 (14)	B5—B10—H10	120.7
C71—C72—C73	174.7 (13)	B9—B10—H10	126.2
C74—C73—C78	120.0	B11—B10—H10	121.4
C74—C73—C72	119.1 (7)	B4—B10—H10A	127 (7)
C78—C73—C72	120.9 (7)	B5—B10—H10A	125 (7)
C75—C74—C73	120.0	B9—B10—H10A	69 (7)
C75—C74—H74	120.0	B11—B10—H10A	69 (7)
C73—C74—H74	120.0	H10—B10—H10A	97.9
C74—C75—C76	120.0	C7—B11—B5	105.3 (13)
C74—C75—H75	120.0	C7—B11—B6	60.1 (9)
C76—C75—H75	120.0	B5—B11—B6	59.8 (10)
C77—C76—C75	120.0	C7—B11—B10	105.6 (12)
C77—C76—H76	120.0	B5—B11—B10	57.2 (10)
C75—C76—H76	120.0	B6—B11—B10	106.4 (13)
C76—C77—C78	120.0	C7—B11—H10A	89 (4)
C76—C77—H77	120.0	B5—B11—H10A	92.4 (19)
C78—C77—H77	120.0	B6—B11—H10A	126 (4)
C77—C78—C73	120.0	B10—B11—H10A	36.3 (13)
C77—C78—H78	120.0	C7—B11—H11	116.1
C73—C78—H78	120.0	B5—B11—H11	130.7
C82—C81—C86	120.0	B6—B11—H11	120.6
C82—C81—C8	120.8 (9)	B10—B11—H11	127.9
C86—C81—C8	119.2 (9)	H10A—B11—H11	112.8
C83—C82—C81	120.0	C31—N1—C41	110.4 (11)
C83—C82—H82	120.0	C31—N1—C11	111.1 (11)
C81—C82—H82	120.0	C41—N1—C11	104.7 (11)
C82—C83—C84	120.0	C31—N1—C21	109.1 (11)
C82—C83—H83	120.0	C41—N1—C21	110.1 (10)
C84—C83—H83	120.0	C11—N1—C21	111.3 (10)
C85—C84—C83	120.0	N1—C11—C12	113.5 (12)
C85—C84—H84	120.0	N1—C11—H11A	108.9
C83—C84—H84	120.0	C12—C11—H11A	108.9
C84—C85—C86	120.0	N1—C11—H11B	108.9
C84—C85—H85	120.0	C12—C11—H11B	108.9
C86—C85—H85	120.0	H11A—C11—H11B	107.7
C85—C86—C81	120.0	C13—C12—C11	112.5 (13)
C85—C86—H86	120.0	C13—C12—H12A	109.1
C81—C86—H86	120.0	C11—C12—H12A	109.1
B6—B1—B2	57.8 (10)	C13—C12—H12B	109.1
B6—B1—B5	58.7 (10)	C11—C12—H12B	109.1
B2—B1—B5	104.5 (15)	H12A—C12—H12B	107.8
B6—B1—B3	105.8 (13)	C12—C13—C14	111.1 (15)
B2—B1—B3	59.4 (9)	C12—C13—H13A	109.4
B5—B1—B3	106.9 (14)	C14—C13—H13A	109.4
B6—B1—B4	107.6 (13)	C12—C13—H13B	109.4
B2—B1—B4	106.7 (13)	C14—C13—H13B	109.4
B5—B1—B4	61.0 (10)	H13A—C13—H13B	108.0
B3—B1—B4	59.7 (9)	C13—C14—H14A	109.5
B6—B1—H1	123.2	C13—C14—H14B	109.5
B2—B1—H1	123.9	H14A—C14—H14B	109.5
B5—B1—H1	122.8	C13—C14—H14C	109.5
B3—B1—H1	122.5	H14A—C14—H14C	109.5
B4—B1—H1	121.2	H14B—C14—H14C	109.5
B6—B2—C8	104.1 (11)	C22—C21—N1	118.7 (12)
B6—B2—C7	59.2 (9)	C22—C21—H21A	107.6
C8—B2—C7	55.0 (7)	N1—C21—H21A	107.6
B6—B2—B3	110.3 (12)	C22—C21—H21B	107.6
C8—B2—B3	57.1 (8)	N1—C21—H21B	107.6
C7—B2—B3	102.4 (10)	H21A—C21—H21B	107.1
B6—B2—B1	61.3 (10)	C21—C22—C23	117.9 (14)
C8—B2—B1	103.8 (11)	C21—C22—H22A	107.8
C7—B2—B1	104.5 (12)	C23—C22—H22A	107.8
B3—B2—B1	61.5 (9)	C21—C22—H22B	107.8
B6—B2—H2	120.6	C23—C22—H22B	107.8
C8—B2—H2	126.4	H22A—C22—H22B	107.2
C7—B2—H2	126.1	C24—C23—C22	112.6 (14)
B3—B2—H2	122.0	C24—C23—H23A	109.1
B1—B2—H2	122.2	C22—C23—H23A	109.1
C8—B3—B4	102.0 (10)	C24—C23—H23B	109.1
C8—B3—B9	55.1 (7)	C22—C23—H23B	109.1
B4—B3—B9	59.6 (9)	H23A—C23—H23B	107.8
C8—B3—B2	60.5 (8)	C23—C24—H24A	109.5
B4—B3—B2	106.9 (11)	C23—C24—H24B	109.5
B9—B3—B2	106.1 (10)	H24A—C24—H24B	109.5
C8—B3—B1	104.5 (11)	C23—C24—H24C	109.5
B4—B3—B1	60.1 (9)	H24A—C24—H24C	109.5
B9—B3—B1	107.0 (11)	H24B—C24—H24C	109.5
B2—B3—B1	59.1 (9)	N1—C31—C32	117.1 (13)
C8—B3—H3	125.9	N1—C31—H31A	108.0
B4—B3—H3	123.3	C32—C31—H31A	108.0
B9—B3—H3	123.4	N1—C31—H31B	108.0
B2—B3—H3	121.6	C32—C31—H31B	108.0
B1—B3—H3	122.3	H31A—C31—H31B	107.3
B10—B4—B9	62.8 (10)	C31—C32—C33	114.7 (15)
B10—B4—B3	111.1 (12)	C31—C32—H32A	108.6
B9—B4—B3	60.0 (9)	C33—C32—H32A	108.6
B10—B4—B1	107.5 (12)	C31—C32—H32B	108.6
B9—B4—B1	107.4 (12)	C33—C32—H32B	108.6
B3—B4—B1	60.2 (9)	H32A—C32—H32B	107.6
B10—B4—B5	56.5 (10)	C34—C33—C32	116 (2)
B9—B4—B5	104.4 (12)	C34—C33—H33A	108.4
B3—B4—B5	106.0 (12)	C32—C33—H33A	108.4
B1—B4—B5	59.2 (10)	C34—C33—H33B	108.4
B10—B4—H4	120.5	C32—C33—H33B	108.4
B9—B4—H4	122.1	H33A—C33—H33B	107.4
B3—B4—H4	120.8	C33—C34—H34A	109.5
B1—B4—H4	122.0	C33—C34—H34B	109.5
B5—B4—H4	125.4	H34A—C34—H34B	109.5
B10—B5—B11	63.9 (11)	C33—C34—H34C	109.5
B10—B5—B6	113.3 (15)	H34A—C34—H34C	109.5
B11—B5—B6	61.7 (10)	H34B—C34—H34C	109.5
B10—B5—B1	110.3 (15)	N1—C41—C42	114.8 (12)
B11—B5—B1	110.4 (15)	N1—C41—H41A	108.6
B6—B5—B1	60.1 (10)	C42—C41—H41A	108.6
B10—B5—B4	59.2 (10)	N1—C41—H41B	108.6
B11—B5—B4	109.1 (14)	C42—C41—H41B	108.6
B6—B5—B4	107.8 (13)	H41A—C41—H41B	107.5
B1—B5—B4	59.9 (9)	C43—C42—C41	110.5 (12)
B10—B5—H5	118.5	C43—C42—H42A	109.5
B11—B5—H5	119.3	C41—C42—H42A	109.5
B6—B5—H5	120.1	C43—C42—H42B	109.5
B1—B5—H5	121.1	C41—C42—H42B	109.5
B4—B5—H5	123.1	H42A—C42—H42B	108.1
C7—B6—B2	61.6 (9)	C42—C43—C44	113.3 (12)
C7—B6—B5	100.4 (12)	C42—C43—H43A	108.9
B2—B6—B5	108.9 (12)	C44—C43—H43A	108.9
C7—B6—B1	105.9 (12)	C42—C43—H43B	108.9
B2—B6—B1	60.9 (10)	C44—C43—H43B	108.9
B5—B6—B1	61.2 (10)	H43A—C43—H43B	107.7
C7—B6—B11	55.2 (9)	C43—C44—H44A	109.5
B2—B6—B11	108.7 (12)	C43—C44—H44B	109.5
B5—B6—B11	58.4 (10)	H44A—C44—H44B	109.5
B1—B6—B11	108.6 (12)	C43—C44—H44C	109.5
C7—B6—H6	126.3	H44A—C44—H44C	109.5
B2—B6—H6	119.3	H44B—C44—H44C	109.5

C71—C7—C8—C81	6.0 (15)	B9—B4—B5—B6	64.3 (14)
B11—C7—C8—C81	−144.5 (11)	B3—B4—B5—B6	2.0 (16)
B6—C7—C8—C81	145.1 (10)	B1—B4—B5—B6	−37.5 (12)
B2—C7—C8—C81	109.0 (10)	B10—B4—B5—B1	144.5 (16)
C71—C7—C8—B9	146.9 (11)	B9—B4—B5—B1	101.9 (13)
B11—C7—C8—B9	−3.6 (14)	B3—B4—B5—B1	39.5 (12)
B6—C7—C8—B9	−74.1 (12)	C71—C7—B6—B2	101.2 (13)
B2—C7—C8—B9	−110.2 (11)	C8—C7—B6—B2	−37.3 (10)
C71—C7—C8—B3	−141.2 (11)	B11—C7—B6—B2	−145.1 (11)
B11—C7—C8—B3	68.3 (13)	C71—C7—B6—B5	−152.8 (12)
B6—C7—C8—B3	−2.2 (13)	C8—C7—B6—B5	68.7 (13)
B2—C7—C8—B3	−38.3 (10)	B11—C7—B6—B5	−39.1 (11)
C71—C7—C8—B2	−103.0 (12)	B2—C7—B6—B5	106.0 (12)
B11—C7—C8—B2	106.5 (11)	C71—C7—B6—B1	144.4 (12)
B6—C7—C8—B2	36.1 (10)	C8—C7—B6—B1	5.9 (14)
C8—C7—C71—C72	−76 (21)	B11—C7—B6—B1	−101.9 (13)
B11—C7—C71—C72	73 (21)	B2—C7—B6—B1	43.2 (10)
B6—C7—C71—C72	149 (20)	C71—C7—B6—B11	−113.7 (13)
B2—C7—C71—C72	−145 (20)	C8—C7—B6—B11	107.8 (11)
C7—C71—C72—C73	125 (20)	B2—C7—B6—B11	145.1 (11)
C71—C72—C73—C74	−71 (12)	C8—B2—B6—C7	32.9 (9)
C71—C72—C73—C78	106 (12)	B3—B2—B6—C7	92.6 (11)
C78—C73—C74—C75	0.0	B1—B2—B6—C7	131.1 (12)
C72—C73—C74—C75	177.2 (8)	C8—B2—B6—B5	−58.9 (14)
C73—C74—C75—C76	0.0	C7—B2—B6—B5	−91.8 (12)
C74—C75—C76—C77	0.0	B3—B2—B6—B5	0.9 (16)
C75—C76—C77—C78	0.0	B1—B2—B6—B5	39.3 (13)
C76—C77—C78—C73	0.0	C8—B2—B6—B1	−98.2 (11)
C74—C73—C78—C77	0.0	C7—B2—B6—B1	−131.1 (12)
C72—C73—C78—C77	−177.2 (8)	B3—B2—B6—B1	−38.5 (11)
C7—C8—C81—C82	−114.7 (9)	C8—B2—B6—B11	3.2 (14)
B9—C8—C81—C82	108.2 (10)	C7—B2—B6—B11	−29.7 (10)
B3—C8—C81—C82	29.7 (11)	B3—B2—B6—B11	62.9 (14)
B2—C8—C81—C82	−43.2 (11)	B1—B2—B6—B11	101.4 (13)
C7—C8—C81—C86	66.1 (10)	B10—B5—B6—C7	−1.6 (16)
B9—C8—C81—C86	−71.0 (11)	B11—B5—B6—C7	37.4 (10)
B3—C8—C81—C86	−149.5 (8)	B1—B5—B6—C7	−102.5 (13)
B2—C8—C81—C86	137.6 (8)	B4—B5—B6—C7	−65.1 (14)
C86—C81—C82—C83	0.0	B10—B5—B6—B2	61.7 (17)
C8—C81—C82—C83	−179.2 (8)	B11—B5—B6—B2	100.7 (13)
C81—C82—C83—C84	0.0	B1—B5—B6—B2	−39.2 (13)
C82—C83—C84—C85	0.0	B4—B5—B6—B2	−1.7 (17)
C83—C84—C85—C86	0.0	B10—B5—B6—B1	100.9 (16)
C84—C85—C86—C81	0.0	B11—B5—B6—B1	139.9 (14)
C82—C81—C86—C85	0.0	B4—B5—B6—B1	37.4 (11)
C8—C81—C86—C85	179.2 (8)	B10—B5—B6—B11	−39.1 (13)
C81—C8—B2—B6	−141.7 (10)	B1—B5—B6—B11	−139.9 (14)
C7—C8—B2—B6	−34.7 (9)	B4—B5—B6—B11	−102.5 (14)
B9—C8—B2—B6	66.0 (13)	B2—B1—B6—C7	−43.5 (10)
B3—C8—B2—B6	105.3 (12)	B5—B1—B6—C7	93.3 (13)
C81—C8—B2—C7	−107.0 (10)	B3—B1—B6—C7	−7.1 (14)
B9—C8—B2—C7	100.7 (10)	B4—B1—B6—C7	55.5 (15)
B3—C8—B2—C7	140.0 (10)	B5—B1—B6—B2	136.8 (14)
C81—C8—B2—B3	112.9 (10)	B3—B1—B6—B2	36.4 (11)
C7—C8—B2—B3	−140.0 (10)	B4—B1—B6—B2	99.0 (13)
B9—C8—B2—B3	−39.4 (11)	B2—B1—B6—B5	−136.8 (14)
C81—C8—B2—B1	154.8 (10)	B3—B1—B6—B5	−100.4 (14)
C7—C8—B2—B1	−98.1 (11)	B4—B1—B6—B5	−37.9 (12)
B9—C8—B2—B1	2.5 (14)	B2—B1—B6—B11	−101.5 (13)
B3—C8—B2—B1	41.9 (10)	B5—B1—B6—B11	35.4 (13)
C71—C7—B2—B6	−110.4 (11)	B3—B1—B6—B11	−65.1 (14)
C8—C7—B2—B6	140.0 (11)	B4—B1—B6—B11	−2.5 (16)
B11—C7—B2—B6	34.7 (12)	C81—C8—B9—B4	−153.6 (10)
C71—C7—B2—C8	109.7 (11)	C7—C8—B9—B4	67.1 (12)
B11—C7—B2—C8	−105.2 (11)	B3—C8—B9—B4	−39.9 (10)
B6—C7—B2—C8	−140.0 (11)	B2—C8—B9—B4	−2.0 (13)
C71—C7—B2—B3	143.2 (10)	C81—C8—B9—B3	−113.7 (10)
C8—C7—B2—B3	33.5 (9)	C7—C8—B9—B3	107.0 (11)
B11—C7—B2—B3	−71.7 (13)	B2—C8—B9—B3	38.0 (10)
B6—C7—B2—B3	−106.4 (12)	C81—C8—B9—B10	146.3 (10)
C71—C7—B2—B1	−153.4 (10)	C7—C8—B9—B10	7.1 (14)
C8—C7—B2—B1	96.9 (10)	B3—C8—B9—B10	−100.0 (11)
B11—C7—B2—B1	−8.3 (14)	B2—C8—B9—B10	−62.0 (13)
B6—C7—B2—B1	−43.0 (11)	B10—B4—B9—C8	−100.6 (11)
B5—B1—B2—B6	−37.1 (11)	B3—B4—B9—C8	39.2 (9)
B3—B1—B2—B6	−138.4 (12)	B1—B4—B9—C8	0.6 (13)
B4—B1—B2—B6	−100.6 (13)	B5—B4—B9—C8	−61.2 (12)
B6—B1—B2—C8	98.7 (12)	B10—B4—B9—B3	−139.8 (12)
B5—B1—B2—C8	61.6 (13)	B1—B4—B9—B3	−38.6 (10)
B3—B1—B2—C8	−39.7 (9)	B5—B4—B9—B3	−100.4 (12)
B4—B1—B2—C8	−1.9 (14)	B3—B4—B9—B10	139.8 (12)
B6—B1—B2—C7	41.9 (10)	B1—B4—B9—B10	101.2 (13)
B5—B1—B2—C7	4.8 (14)	B5—B4—B9—B10	39.4 (11)
B3—B1—B2—C7	−96.5 (10)	B4—B3—B9—C8	−134.6 (11)
B4—B1—B2—C7	−58.7 (12)	B2—B3—B9—C8	−34.2 (9)
B6—B1—B2—B3	138.4 (12)	B1—B3—B9—C8	−96.1 (11)
B5—B1—B2—B3	101.3 (13)	C8—B3—B9—B4	134.6 (11)
B4—B1—B2—B3	37.8 (11)	B2—B3—B9—B4	100.5 (12)
C81—C8—B3—B4	150.3 (9)	B1—B3—B9—B4	38.5 (10)
C7—C8—B3—B4	−64.3 (11)	C8—B3—B9—B10	100.0 (11)
B9—C8—B3—B4	38.9 (9)	B4—B3—B9—B10	−34.7 (10)
B2—C8—B3—B4	−102.8 (11)	B2—B3—B9—B10	65.8 (13)
C81—C8—B3—B9	111.4 (10)	B1—B3—B9—B10	3.8 (13)
C7—C8—B3—B9	−103.2 (10)	B9—B4—B10—B5	132.4 (13)
B2—C8—B3—B9	−141.6 (10)	B3—B4—B10—B5	95.6 (13)
C81—C8—B3—B2	−106.9 (11)	B1—B4—B10—B5	31.5 (14)
C7—C8—B3—B2	38.4 (10)	B3—B4—B10—B9	−36.8 (10)
B9—C8—B3—B2	141.6 (10)	B1—B4—B10—B9	−100.9 (12)
C81—C8—B3—B1	−147.8 (10)	B5—B4—B10—B9	−132.4 (13)
C7—C8—B3—B1	−2.5 (13)	B9—B4—B10—B11	93.1 (13)
B9—C8—B3—B1	100.8 (11)	B3—B4—B10—B11	56.3 (15)
B2—C8—B3—B1	−40.9 (10)	B1—B4—B10—B11	−7.8 (17)
B6—B2—B3—C8	−94.0 (12)	B5—B4—B10—B11	−39.3 (12)
C7—B2—B3—C8	−32.6 (8)	B11—B5—B10—B4	−135.7 (14)
B1—B2—B3—C8	−132.4 (11)	B6—B5—B10—B4	−97.6 (14)
B6—B2—B3—B4	0.4 (14)	B1—B5—B10—B4	−32.4 (13)
C8—B2—B3—B4	94.4 (11)	B11—B5—B10—B9	−93.7 (13)
C7—B2—B3—B4	61.8 (12)	B6—B5—B10—B9	−55.5 (16)
B1—B2—B3—B4	−38.0 (11)	B1—B5—B10—B9	9.7 (18)
B6—B2—B3—B9	−62.1 (13)	B4—B5—B10—B9	42.1 (11)
C8—B2—B3—B9	32.0 (9)	B6—B5—B10—B11	38.2 (13)
C7—B2—B3—B9	−0.6 (13)	B1—B5—B10—B11	103.4 (16)
B1—B2—B3—B9	−100.5 (12)	B4—B5—B10—B11	135.7 (14)
B6—B2—B3—B1	38.4 (11)	C8—B9—B10—B4	97.8 (11)
C8—B2—B3—B1	132.4 (11)	B3—B9—B10—B4	35.9 (11)
C7—B2—B3—B1	99.8 (12)	C8—B9—B10—B5	53.5 (15)
B6—B1—B3—C8	5.9 (14)	B4—B9—B10—B5	−44.3 (12)
B2—B1—B3—C8	41.6 (10)	B3—B9—B10—B5	−8.4 (15)
B5—B1—B3—C8	−55.6 (14)	C8—B9—B10—B11	−7.5 (14)
B4—B1—B3—C8	−95.6 (11)	B4—B9—B10—B11	−105.3 (14)
B6—B1—B3—B4	101.5 (13)	B3—B9—B10—B11	−69.4 (13)
B2—B1—B3—B4	137.2 (13)	C71—C7—B11—B5	149.8 (12)
B5—B1—B3—B4	40.1 (12)	C8—C7—B11—B5	−61.2 (14)
B6—B1—B3—B9	63.2 (13)	B6—C7—B11—B5	40.7 (11)
B2—B1—B3—B9	98.9 (11)	B2—C7—B11—B5	7.9 (15)
B5—B1—B3—B9	1.8 (15)	C71—C7—B11—B6	109.0 (13)
B4—B1—B3—B9	−38.3 (10)	C8—C7—B11—B6	−101.9 (11)
B6—B1—B3—B2	−35.7 (11)	B2—C7—B11—B6	−32.8 (11)
B5—B1—B3—B2	−97.1 (15)	C71—C7—B11—B10	−150.7 (12)
B4—B1—B3—B2	−137.2 (13)	C8—C7—B11—B10	−1.6 (15)
C8—B3—B4—B10	1.3 (14)	B6—C7—B11—B10	100.3 (13)
B9—B3—B4—B10	37.9 (11)	B2—C7—B11—B10	67.5 (14)
B2—B3—B4—B10	−61.1 (14)	B10—B5—B11—C7	99.0 (13)
B1—B3—B4—B10	−98.7 (13)	B6—B5—B11—C7	−40.9 (11)
C8—B3—B4—B9	−36.6 (9)	B1—B5—B11—C7	−4.3 (16)
B2—B3—B4—B9	−99.1 (11)	B4—B5—B11—C7	59.6 (15)
B1—B3—B4—B9	−136.6 (12)	B10—B5—B11—B6	139.9 (14)
C8—B3—B4—B1	100.0 (11)	B1—B5—B11—B6	36.5 (12)
B9—B3—B4—B1	136.6 (12)	B4—B5—B11—B6	100.5 (13)
B2—B3—B4—B1	37.6 (11)	B6—B5—B11—B10	−139.9 (14)
C8—B3—B4—B5	61.0 (13)	B1—B5—B11—B10	−103.3 (15)
B9—B3—B4—B5	97.6 (12)	B4—B5—B11—B10	−39.4 (12)
B2—B3—B4—B5	−1.4 (14)	B2—B6—B11—C7	32.1 (10)
B1—B3—B4—B5	−39.0 (12)	B5—B6—B11—C7	133.3 (12)
B6—B1—B4—B10	6.4 (17)	B1—B6—B11—C7	96.7 (13)
B2—B1—B4—B10	67.1 (15)	C7—B6—B11—B5	−133.3 (12)
B5—B1—B4—B10	−30.5 (13)	B2—B6—B11—B5	−101.2 (13)
B3—B1—B4—B10	104.7 (13)	B1—B6—B11—B5	−36.5 (13)
B6—B1—B4—B9	−59.8 (14)	C7—B6—B11—B10	−98.9 (12)
B2—B1—B4—B9	0.9 (15)	B2—B6—B11—B10	−66.8 (14)
B5—B1—B4—B9	−96.7 (13)	B5—B6—B11—B10	34.4 (12)
B3—B1—B4—B9	38.5 (10)	B1—B6—B11—B10	−2.2 (16)
B6—B1—B4—B3	−98.3 (13)	B4—B10—B11—C7	−56.6 (15)
B2—B1—B4—B3	−37.6 (11)	B5—B10—B11—C7	−98.3 (14)
B5—B1—B4—B3	−135.2 (14)	B9—B10—B11—C7	5.4 (14)
B6—B1—B4—B5	36.9 (12)	B4—B10—B11—B5	41.8 (13)
B2—B1—B4—B5	97.6 (15)	B9—B10—B11—B5	103.7 (14)
B3—B1—B4—B5	135.2 (14)	B4—B10—B11—B6	6.2 (17)
B6—B1—B5—B10	−105.9 (15)	B5—B10—B11—B6	−35.5 (12)
B2—B1—B5—B10	−69.2 (15)	B9—B10—B11—B6	68.2 (14)
B3—B1—B5—B10	−7.3 (19)	C31—N1—C11—C12	59.7 (16)
B4—B1—B5—B10	32.1 (13)	C41—N1—C11—C12	178.9 (12)
B6—B1—B5—B11	−37.2 (12)	C21—N1—C11—C12	−62.2 (15)
B2—B1—B5—B11	−0.5 (17)	N1—C11—C12—C13	174.5 (13)
B3—B1—B5—B11	61.3 (15)	C11—C12—C13—C14	177.1 (15)
B4—B1—B5—B11	100.8 (14)	C31—N1—C21—C22	175.8 (13)
B2—B1—B5—B6	36.7 (11)	C41—N1—C21—C22	54.5 (16)
B3—B1—B5—B6	98.5 (13)	C11—N1—C21—C22	−61.2 (16)
B4—B1—B5—B6	138.0 (13)	N1—C21—C22—C23	168.4 (13)
B6—B1—B5—B4	−138.0 (13)	C21—C22—C23—C24	62 (2)
B2—B1—B5—B4	−101.3 (12)	C41—N1—C31—C32	−65.0 (18)
B3—B1—B5—B4	−39.4 (11)	C11—N1—C31—C32	50.7 (18)
B9—B4—B5—B10	−42.6 (12)	C21—N1—C31—C32	173.9 (14)
B3—B4—B5—B10	−105.0 (13)	N1—C31—C32—C33	164.4 (15)
B1—B4—B5—B10	−144.5 (16)	C31—C32—C33—C34	−83 (2)
B10—B4—B5—B11	41.5 (13)	C31—N1—C41—C42	−56.9 (17)
B9—B4—B5—B11	−1.1 (16)	C11—N1—C41—C42	−176.6 (12)
B3—B4—B5—B11	−63.5 (15)	C21—N1—C41—C42	63.6 (15)
B1—B4—B5—B11	−103.0 (15)	N1—C41—C42—C43	177.8 (12)
B10—B4—B5—B6	107.0 (15)	C41—C42—C43—C44	179.7 (12)

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