Crystal engineering with heteroboranes. II. 1,2-Di­carboxy-1,2-dicarba-closo-dodecaborane(12) ethanol hemisolvate

The title compound, 1,2-(COOH)₂-1,2-closo-C₂B₁₀H₁₀·0.5C₂H₆O or C₄H₁₂B₁₀O₄·0.5C₂H₆O, forms a tetramer by incorporating ethanol (solvent) mol­ecules through hydrogen bonding. Two eight-membered rings [graph set R₂²(8)] are formed by hydrogen bonding between two carboxyl­ic acid groups, whereas two ten-membered rings [R₃³(10)] are formed by hydrogen bonding between two carboxyl­ic acid groups and the OH group of an ethanol mol­ecule (solvent). Two crystallographically independent tetramers are present in the crystal structure.

S1. Comment

Crystal engineering is an emerging interdisciplinary research area which has many applications in pure and applied chemistry. The use of heteroboranes in studies of crystal engineering has only recently begun to be exploited (Centore et al., 1994; Hosmane et al., 1998; Lee et al., 2000; Hardie, Raston & Wells, 2000; Hardy & Raston, 2000, 2001; Welch et al., 2001; O'Dowd et al., 2002), yet such compounds have a number of potential advantages in this respect. Within the field of crystal engineering, the carboxylic acid group is frequently used to afford supramolecular assemblies through intermolecular H···O bonding (Leiserowitz, 1976). Accordingly, we have begun a systematic study of the crystal structures of carborane carboxylic acids. The monocarboxylic acid, 1-COOH-1,2-closo-C₂B₁₀H₁₁, forms discrete dimers (Welch et al., 2001) and the 1,12-dicarboxylic acid, 1,12-(COOH)₂-1,12-closo-C₂B₁₀H₁₀, forms infinite chains (Centore et al., 1994) via intermolecular eight-membered hydrogen-bonded rings. In this paper, we report the crystal and molecular structure of 1,2-(COOH)₂-1,2-closo-C₂B₁₀H₁₀, (I).

Compound (I) crystallizes from ethanol with half a molecule of ethanol of solvation. There are four different carborane molecules in the asymmetric unit. The crystal structure reveals two crystallographically independent tetramer units each arranged about a inversion centre. The tetramers are constructed from two sorts of hydrogen-bonding interactions, viz. two conventional eight-membered ring carboxylic acid dimers and two ten-membered rings involving two carboxylic acid groups and an ethanol molecule. In graph-set terminology (Etter, 1990; Etter & MacDonald, 1990), the former is denoted as R₂²(8) and the latter is represented as R₃³(10). In each of the four crystallographically independent cages, the two carboxylic acid groups lie perpendicular to each other, preventing the formation of the cyclic trimer that might have been expected if the carboxylic acid groups were in the same plane. Thus, within each cage one pair of C_cage—C_cage—C—O torsion angles are close to +90 and −90°, with the other pair close to 0 and 180°. For the second kind of carboxylic acid group, the OH group is syn to the first kind of carboxylic acid group in half the cages in each tetrameric unit, and anti to it in the other half.

Hydrogen-bond dimensions are H···O = 1.46 (4)–2.08 (4) Å, O···O = 2.476 (2)–2.806 (3) Å and O—H···O = 167 (3)–178 (3)°. The hydrogen bonds formed between the carboxylic acid H atom and the solvent molecule O atom (O3B—H2B···O1S and O3D—H2D····O2S) are the strongest of all the hydrogen bonds [H···O = 1.58 (4) and 1.46 (4) Å]. They are classified as `very strong' hydrogen bonds, while all the other hydrogen bonds are classified as strong hydrogen bonds (Desiraju & Steiner, 1999). The hydrogen bonds involving the H atoms of the solvent molecule and the O atoms of the carboxylic acid groups are the weakest hydrogen bonds.

The C1—C2 bond distances [1.651 (3)–1.660 (2) Å] are somewhat longer than in the parent compound 1,2-closo-C₂B₁₀H₁₂ (Davidson et al., 1996) [1.629 (6) and 1.630 (6) Å] and the monocarboxylic acid 1-COOH-1,2-closo-C₂B₁₀H₁₁ [1.631 (2) Å; Welch et al., 2001]. The B—C distances lie between 1.701 (3) and 1.749 (3) Å, while the B—B distances range from 1.763 (3) to 1.799 (4) Å. There appears to be a correlation between the C—COOH distance and orientation of C—COOH group, with lengths of 1.510 (3)–1.516 (3) Å when C—C—C—O is 0 or 180°, and 1.522 (3)–1.527 (3) Å when the C—C—C—O torsion angle is +90 or −90°.

S2. Experimental

Compound (I) was prepared according to a local variation of the literature method of Heying et al. (1963) in 85% yield, and crystals were grown by evaporation of an ethanol solution. Analysis calculated for C₄H₁₂B₁₀O₄: C 20.68, H 5.22%; found: C 19.33, H 5.64%. ¹¹B{¹H} FT–NMR (128.4 MHz): δ (p.p.m.) −0.11 (2B), −6.49 (2B), −8.05 (3B), −8.90 (2B), −10.53 (1B). The carboxylic acid H atoms were not observed in the ¹H NMR spectrum due to fast intermolecular exchange. NMR spectra were recorded from a CD₃CN solution at 293 K on a Bruker DPX400 spectrometer.

S3. Refinement

Methyl atom C12 of one of the solvent molecules is disordered. Two positions were located (C12A/C12B) and their distances to the more ordered adjacent C atom (C11) was restrained to 1.45 (5) Å. The carboxylic acid H atoms and the hydroxy H atoms of the solvent molecules were located from a difference Fourier map. Their U_isovalues were allowed to refine freely in subsequent refinement cycles. The positions of the cage H atoms and the ethyl H atoms of the solvent molecules were calculated using appropriate HFIX options in SHELXL97 (Sheldrick, 1997).

Computing details

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, 1999); software used to prepare material for publication: SHELXTL.

Figures

Fig. 1. Perspective views of the two tetramers of (I) with displacement ellipsoids at the 50% probability level for non-H atoms. H atoms are drawn as small circles of arbitrary radii and the ethyl H atoms in the ethanol molecule of the upper tetramer are not depicted for clarity. The AA/BA labels are related to A/B by the symmetry operation (1 − x, 1 − y, −z), and CA/DA are related to C/D by the operation (2 − x, −y, 1 − z).

1,2-Dicarboxy-1,2-dicarba-closo-dodecaborane(12)

Crystal data

C4H12B10O4·0.5C2H6O	Z = 8
Mr = 255.27	F(000) = 1048
Triclinic, P1	Dx = 1.250 Mg m^−3
a = 12.133 (5) Å	Mo Kα radiation, λ = 0.71069 Å
b = 12.658 (5) Å	Cell parameters from 40 reflections
c = 19.104 (5) Å	θ = 9.2–24.9°
α = 76.390 (5)°	µ = 0.08 mm^−1
β = 73.260 (5)°	T = 160 K
γ = 76.620 (5)°	Multifaceted block, colourless
V = 2688.2 (17) Å^3	0.5 × 0.5 × 0.5 mm

Data collection

Bruker P4 diffractometer	Rint = 0.079
Radiation source: fine-focus sealed tube	θmax = 25.0°, θmin = 1.9°
Graphite monochromator	h = −14→1
ω scans	k = −14→14
10856 measured reflections	l = −22→22
9408 independent reflections	3 standard reflections every 97 reflections
7890 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.144	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0661P)^2 + 1.6557P] where P = (Fo^2 + 2Fc^2)/3
9408 reflections	(Δ/σ)max = 0.001
755 parameters	Δρmax = 0.55 e Å^−3
2 restraints	Δρmin = −0.47 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1A	0.87949 (16)	0.41445 (15)	0.16410 (10)	0.0216 (4)
C3A	0.84565 (16)	0.35642 (15)	0.11406 (10)	0.0231 (4)
O1A	0.77804 (14)	0.28518 (13)	0.15099 (8)	0.0355 (4)
O2A	0.88703 (12)	0.37187 (11)	0.04748 (7)	0.0279 (3)
H1A	0.764 (3)	0.249 (3)	0.1220 (18)	0.064 (9)*
C2A	0.80143 (16)	0.53257 (15)	0.18640 (10)	0.0235 (4)
C4A	0.69417 (17)	0.57576 (17)	0.15617 (11)	0.0277 (4)
O3A	0.63971 (14)	0.67026 (13)	0.17529 (10)	0.0417 (4)
O4A	0.66511 (13)	0.52483 (14)	0.12057 (9)	0.0402 (4)
H2A	0.572 (3)	0.695 (3)	0.1586 (18)	0.071 (10)*
B3A	0.7940 (2)	0.41434 (19)	0.25444 (12)	0.0262 (5)
H3A	0.7166	0.3747	0.2794	0.031*
B4A	0.9392 (2)	0.33693 (18)	0.23435 (12)	0.0264 (5)
H4A	0.9554	0.2461	0.2471	0.032*
B5A	1.02513 (19)	0.41123 (18)	0.15309 (13)	0.0262 (5)
H5A	1.0965	0.3680	0.1139	0.031*
B6A	0.93440 (19)	0.53490 (18)	0.12099 (13)	0.0253 (4)
H6A	0.9454	0.5713	0.0617	0.030*
B7A	0.8935 (2)	0.4196 (2)	0.30508 (13)	0.0313 (5)
H7A	0.8809	0.3825	0.3644	0.038*
B8A	1.0361 (2)	0.41717 (19)	0.24279 (14)	0.0301 (5)
H8A	1.1158	0.3783	0.2620	0.036*
B9A	1.0324 (2)	0.53934 (19)	0.17301 (14)	0.0295 (5)
H9A	1.1093	0.5797	0.1471	0.035*
B10A	0.8883 (2)	0.61715 (19)	0.19235 (14)	0.0287 (5)
H10A	0.8705	0.7079	0.1787	0.034*
B11A	0.8025 (2)	0.5435 (2)	0.27361 (13)	0.0296 (5)
H11A	0.7297	0.5872	0.3118	0.036*
B12A	0.9515 (2)	0.5442 (2)	0.26719 (14)	0.0312 (5)
H12A	0.9763	0.5876	0.3023	0.037*
C1B	0.80491 (16)	0.08637 (16)	0.95305 (10)	0.0225 (4)
C3B	0.81270 (16)	0.17023 (16)	0.99653 (10)	0.0230 (4)
O1B	0.89922 (12)	0.22306 (12)	0.96455 (8)	0.0277 (3)
O2B	0.74654 (13)	0.17742 (13)	1.05716 (8)	0.0356 (4)
H2B	0.626 (3)	0.368 (3)	0.9106 (19)	0.074 (10)*
C2B	0.71410 (16)	0.11886 (16)	0.89773 (10)	0.0220 (4)
C4B	0.64110 (17)	0.23362 (17)	0.88956 (11)	0.0274 (4)
O3B	0.67653 (14)	0.30401 (13)	0.91270 (10)	0.0414 (4)
O4B	0.55901 (15)	0.25055 (15)	0.86251 (11)	0.0489 (5)
H1B	0.894 (3)	0.271 (3)	0.9951 (17)	0.058 (8)*
B3B	0.86340 (18)	0.10745 (19)	0.85806 (12)	0.0237 (4)
H3B	0.9083	0.1764	0.8259	0.028*
B4B	0.9266 (2)	−0.00301 (19)	0.91993 (14)	0.0298 (5)
H4B	1.0141	−0.0061	0.9272	0.036*
B5B	0.8120 (2)	−0.04820 (19)	0.99628 (14)	0.0331 (5)
H5B	0.8257	−0.0800	1.0524	0.040*
B6B	0.6759 (2)	0.0331 (2)	0.98241 (12)	0.0288 (5)
H6B	0.6021	0.0552	1.0289	0.035*
B7B	0.76969 (19)	0.05344 (19)	0.82298 (12)	0.0253 (5)
H7B	0.7549	0.0875	0.7673	0.030*
B8B	0.9052 (2)	−0.0274 (2)	0.83689 (14)	0.0308 (5)
H8B	0.9790	−0.0470	0.7898	0.037*
B9B	0.8739 (2)	−0.1234 (2)	0.92234 (15)	0.0369 (6)
H9B	0.9280	−0.2058	0.9306	0.044*
B10B	0.7183 (2)	−0.1013 (2)	0.96112 (14)	0.0367 (6)
H10B	0.6716	−0.1685	0.9943	0.044*
B11B	0.6554 (2)	0.0075 (2)	0.89939 (13)	0.0288 (5)
H11B	0.5674	0.0119	0.8924	0.035*
B12B	0.7773 (2)	−0.0895 (2)	0.86255 (14)	0.0321 (5)
H12B	0.7690	−0.1498	0.8321	0.039*
C2C	0.70912 (16)	0.39817 (15)	0.57034 (10)	0.0218 (4)
C4C	0.73714 (17)	0.30225 (16)	0.53003 (11)	0.0264 (4)
O3C	0.65715 (14)	0.30716 (14)	0.49585 (9)	0.0391 (4)
O4C	0.82445 (13)	0.23312 (13)	0.53090 (9)	0.0382 (4)
H2C	0.673 (3)	0.257 (3)	0.4698 (17)	0.055 (8)*
C1C	0.80456 (15)	0.40454 (15)	0.61521 (10)	0.0195 (4)
C3C	0.91227 (16)	0.31531 (15)	0.61973 (10)	0.0211 (4)
O1C	1.00300 (12)	0.33207 (12)	0.56445 (8)	0.0282 (3)
O2C	0.91133 (11)	0.24312 (11)	0.67419 (8)	0.0287 (3)
H1C	1.060 (3)	0.283 (3)	0.580 (2)	0.095 (13)*
B3C	0.67198 (18)	0.36717 (18)	0.66678 (12)	0.0226 (4)
H3C	0.6606	0.2851	0.7002	0.027*
B4C	0.73675 (18)	0.45991 (18)	0.69335 (12)	0.0232 (4)
H4C	0.7666	0.4376	0.7450	0.028*
B5C	0.81527 (19)	0.53836 (17)	0.61105 (12)	0.0229 (4)
H5C	0.8954	0.5660	0.6099	0.027*
B6C	0.79984 (19)	0.49602 (17)	0.53189 (12)	0.0227 (4)
H6C	0.8693	0.4953	0.4801	0.027*
B7C	0.58603 (19)	0.49152 (19)	0.69324 (12)	0.0268 (5)
H7C	0.5168	0.4906	0.7452	0.032*
B8C	0.6741 (2)	0.59699 (18)	0.65947 (13)	0.0265 (5)
H8C	0.6619	0.6645	0.6897	0.032*
B9C	0.7126 (2)	0.61884 (18)	0.56019 (12)	0.0262 (5)
H9C	0.7254	0.7002	0.5261	0.031*
B10C	0.64781 (19)	0.52730 (18)	0.53279 (12)	0.0261 (5)
H10C	0.6191	0.5478	0.4808	0.031*
B11C	0.56992 (19)	0.44873 (19)	0.61512 (13)	0.0263 (5)
H11C	0.4913	0.4189	0.6158	0.032*
B12C	0.57042 (19)	0.59045 (19)	0.61114 (13)	0.0274 (5)
H12C	0.4913	0.6536	0.6100	0.033*
C1D	0.69332 (16)	0.92239 (15)	0.32174 (10)	0.0203 (4)
C3D	0.80831 (16)	0.85873 (15)	0.33856 (10)	0.0230 (4)
O1D	0.89437 (12)	0.85515 (12)	0.27919 (8)	0.0296 (3)
O2D	0.81398 (13)	0.81450 (14)	0.40108 (8)	0.0416 (4)
H1D	0.956 (3)	0.825 (2)	0.2946 (15)	0.049 (8)*
C2D	0.64399 (16)	1.04748 (15)	0.34206 (10)	0.0210 (4)
C4D	0.71751 (18)	1.09404 (16)	0.37530 (11)	0.0280 (4)
O3D	0.82782 (14)	1.05801 (15)	0.35447 (10)	0.0456 (4)
O4D	0.67091 (15)	1.15799 (15)	0.41703 (11)	0.0536 (5)
H2D	0.875 (3)	1.089 (3)	0.379 (2)	0.093 (12)*
B3D	0.69782 (18)	1.03334 (17)	0.24879 (11)	0.0219 (4)
H3D	0.7780	1.0601	0.2113	0.026*
B4D	0.6541 (2)	0.90980 (19)	0.24563 (12)	0.0262 (5)
H4D	0.7061	0.8567	0.2053	0.031*
B5D	0.5814 (2)	0.85298 (19)	0.33786 (13)	0.0289 (5)
H5D	0.5875	0.7632	0.3567	0.035*
B6D	0.57736 (19)	0.94011 (19)	0.39952 (12)	0.0262 (5)
H6D	0.5814	0.9078	0.4576	0.031*
B7D	0.56853 (19)	1.12896 (18)	0.28022 (12)	0.0240 (4)
H7D	0.5655	1.2186	0.2625	0.029*
B8D	0.57080 (19)	1.04132 (19)	0.21890 (12)	0.0268 (5)
H8D	0.5678	1.0743	0.1607	0.032*
B9D	0.4986 (2)	0.9295 (2)	0.27327 (14)	0.0317 (5)
H9E	0.4488	0.8897	0.2502	0.038*
B10D	0.4521 (2)	0.9483 (2)	0.36797 (13)	0.0315 (5)
H9D	0.3728	0.9208	0.4061	0.038*
B11D	0.49473 (19)	1.07169 (19)	0.37151 (12)	0.0270 (5)
H10D	0.4439	1.1248	0.4120	0.032*
B12D	0.44594 (19)	1.0648 (2)	0.29399 (12)	0.0274 (5)
H11D	0.3621	1.1129	0.2841	0.033*
C11	0.5838 (6)	0.5891 (3)	0.8793 (3)	0.124 (2)
H11H	0.6299	0.5896	0.8285	0.148*
H11J	0.5148	0.6456	0.8776	0.148*
C12A	0.6407 (10)	0.6175 (10)	0.9126 (6)	0.097 (4)	0.488 (14)
H12H	0.7224	0.5914	0.8934	0.146*	0.488 (14)
H12I	0.6181	0.5868	0.9645	0.146*	0.488 (14)
H12J	0.6265	0.6966	0.9061	0.146*	0.488 (14)
C12B	0.5523 (12)	0.6748 (6)	0.9092 (6)	0.105 (5)	0.512 (14)
H12K	0.5827	0.6613	0.9522	0.157*	0.512 (14)
H12L	0.4685	0.6918	0.9236	0.157*	0.512 (14)
H12M	0.5820	0.7359	0.8742	0.157*	0.512 (14)
H1S	0.479 (3)	0.486 (3)	0.895 (2)	0.093 (13)*
O1S	0.54634 (17)	0.48661 (14)	0.90531 (12)	0.0510 (5)
C21	0.0736 (2)	0.1041 (3)	0.39122 (18)	0.0642 (8)
H21B	0.0890	0.1480	0.3416	0.077*
H21A	0.1081	0.0280	0.3870	0.077*
C22	0.1303 (3)	0.1400 (4)	0.4351 (2)	0.0775 (11)
H22A	0.2127	0.1320	0.4124	0.116*
H22C	0.1174	0.0959	0.4841	0.116*
H22B	0.0989	0.2161	0.4383	0.116*
O2S	−0.04894 (16)	0.1112 (2)	0.41903 (14)	0.0657 (7)
H2S	−0.076 (3)	0.143 (3)	0.449 (2)	0.070 (11)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0208 (9)	0.0197 (9)	0.0227 (9)	−0.0001 (7)	−0.0041 (7)	−0.0060 (7)
C3A	0.0220 (9)	0.0234 (9)	0.0240 (10)	−0.0014 (7)	−0.0059 (7)	−0.0065 (7)
O1A	0.0460 (9)	0.0419 (9)	0.0250 (7)	−0.0245 (7)	−0.0026 (6)	−0.0094 (7)
O2A	0.0335 (7)	0.0295 (7)	0.0215 (7)	−0.0080 (6)	−0.0037 (6)	−0.0073 (6)
C2A	0.0217 (9)	0.0222 (9)	0.0261 (10)	0.0014 (7)	−0.0064 (8)	−0.0080 (7)
C4A	0.0227 (9)	0.0289 (10)	0.0301 (10)	0.0005 (8)	−0.0075 (8)	−0.0064 (8)
O3A	0.0329 (8)	0.0315 (8)	0.0689 (11)	0.0099 (7)	−0.0280 (8)	−0.0209 (8)
O4A	0.0334 (8)	0.0481 (9)	0.0456 (9)	0.0089 (7)	−0.0196 (7)	−0.0247 (8)
B3A	0.0289 (11)	0.0286 (12)	0.0189 (10)	−0.0024 (9)	−0.0038 (8)	−0.0055 (9)
B4A	0.0306 (12)	0.0227 (11)	0.0264 (11)	0.0014 (9)	−0.0118 (9)	−0.0055 (9)
B5A	0.0222 (11)	0.0248 (11)	0.0326 (12)	0.0003 (8)	−0.0076 (9)	−0.0102 (9)
B6A	0.0235 (11)	0.0236 (11)	0.0286 (11)	−0.0044 (8)	−0.0051 (9)	−0.0059 (9)
B7A	0.0363 (13)	0.0332 (13)	0.0264 (11)	−0.0002 (10)	−0.0121 (10)	−0.0095 (10)
B8A	0.0285 (12)	0.0281 (12)	0.0382 (13)	0.0036 (9)	−0.0164 (10)	−0.0125 (10)
B9A	0.0256 (11)	0.0266 (12)	0.0398 (13)	−0.0019 (9)	−0.0110 (10)	−0.0118 (10)
B10A	0.0281 (11)	0.0244 (11)	0.0373 (12)	−0.0003 (9)	−0.0122 (10)	−0.0115 (9)
B11A	0.0300 (12)	0.0327 (12)	0.0284 (12)	0.0020 (9)	−0.0092 (9)	−0.0149 (10)
B12A	0.0323 (12)	0.0303 (12)	0.0354 (13)	0.0025 (10)	−0.0148 (10)	−0.0145 (10)
C1B	0.0219 (9)	0.0254 (10)	0.0227 (9)	−0.0037 (7)	−0.0105 (7)	−0.0033 (7)
C3B	0.0235 (9)	0.0252 (10)	0.0223 (9)	−0.0027 (7)	−0.0106 (8)	−0.0033 (7)
O1B	0.0287 (7)	0.0315 (8)	0.0268 (7)	−0.0105 (6)	−0.0055 (6)	−0.0091 (6)
O2B	0.0381 (8)	0.0473 (9)	0.0259 (8)	−0.0190 (7)	0.0002 (6)	−0.0141 (6)
C2B	0.0198 (9)	0.0286 (10)	0.0198 (9)	−0.0034 (7)	−0.0083 (7)	−0.0052 (7)
C4B	0.0228 (10)	0.0351 (11)	0.0230 (9)	0.0002 (8)	−0.0064 (8)	−0.0070 (8)
O3B	0.0407 (9)	0.0292 (8)	0.0625 (11)	0.0054 (7)	−0.0303 (8)	−0.0134 (7)
O4B	0.0398 (9)	0.0487 (10)	0.0689 (12)	0.0142 (8)	−0.0364 (9)	−0.0239 (9)
B3B	0.0196 (10)	0.0300 (11)	0.0220 (10)	−0.0029 (8)	−0.0047 (8)	−0.0077 (9)
B4B	0.0295 (12)	0.0249 (11)	0.0399 (13)	0.0017 (9)	−0.0180 (10)	−0.0097 (10)
B5B	0.0482 (15)	0.0253 (12)	0.0323 (12)	−0.0100 (10)	−0.0235 (11)	0.0025 (9)
B6B	0.0314 (12)	0.0379 (13)	0.0210 (10)	−0.0165 (10)	−0.0079 (9)	−0.0008 (9)
B7B	0.0264 (11)	0.0312 (12)	0.0218 (10)	−0.0051 (9)	−0.0082 (8)	−0.0085 (9)
B8B	0.0283 (12)	0.0313 (12)	0.0370 (13)	0.0003 (9)	−0.0119 (10)	−0.0148 (10)
B9B	0.0495 (15)	0.0225 (12)	0.0481 (15)	−0.0011 (10)	−0.0292 (12)	−0.0082 (10)
B10B	0.0520 (16)	0.0332 (13)	0.0332 (13)	−0.0181 (11)	−0.0205 (11)	0.0010 (10)
B11B	0.0305 (12)	0.0352 (12)	0.0259 (11)	−0.0126 (10)	−0.0101 (9)	−0.0050 (9)
B12B	0.0396 (13)	0.0290 (12)	0.0352 (13)	−0.0078 (10)	−0.0174 (10)	−0.0082 (10)
C2C	0.0214 (9)	0.0232 (9)	0.0230 (9)	−0.0020 (7)	−0.0104 (7)	−0.0042 (7)
C4C	0.0284 (10)	0.0262 (10)	0.0283 (10)	−0.0038 (8)	−0.0106 (8)	−0.0084 (8)
O3C	0.0405 (9)	0.0388 (9)	0.0508 (10)	0.0052 (7)	−0.0271 (8)	−0.0250 (8)
O4C	0.0374 (9)	0.0336 (8)	0.0517 (10)	0.0073 (7)	−0.0217 (7)	−0.0229 (7)
C1C	0.0201 (9)	0.0212 (9)	0.0183 (8)	−0.0014 (7)	−0.0071 (7)	−0.0049 (7)
C3C	0.0202 (9)	0.0218 (9)	0.0232 (9)	−0.0013 (7)	−0.0085 (7)	−0.0063 (8)
O1C	0.0222 (7)	0.0314 (8)	0.0247 (7)	0.0020 (6)	−0.0041 (6)	−0.0016 (6)
O2C	0.0239 (7)	0.0270 (7)	0.0296 (7)	−0.0007 (5)	−0.0079 (6)	0.0034 (6)
B3C	0.0191 (10)	0.0253 (11)	0.0229 (10)	−0.0021 (8)	−0.0067 (8)	−0.0035 (8)
B4C	0.0230 (10)	0.0265 (11)	0.0204 (10)	−0.0002 (8)	−0.0068 (8)	−0.0069 (8)
B5C	0.0248 (10)	0.0210 (10)	0.0247 (10)	−0.0021 (8)	−0.0092 (8)	−0.0059 (8)
B6C	0.0254 (10)	0.0212 (10)	0.0213 (10)	−0.0019 (8)	−0.0086 (8)	−0.0022 (8)
B7C	0.0214 (10)	0.0302 (12)	0.0268 (11)	0.0001 (9)	−0.0056 (8)	−0.0063 (9)
B8C	0.0277 (11)	0.0242 (11)	0.0288 (11)	0.0012 (9)	−0.0088 (9)	−0.0105 (9)
B9C	0.0281 (11)	0.0207 (11)	0.0279 (11)	0.0001 (9)	−0.0094 (9)	−0.0021 (9)
B10C	0.0262 (11)	0.0253 (11)	0.0271 (11)	0.0014 (9)	−0.0121 (9)	−0.0042 (9)
B11C	0.0210 (10)	0.0279 (11)	0.0308 (11)	−0.0002 (9)	−0.0092 (9)	−0.0074 (9)
B12C	0.0250 (11)	0.0259 (11)	0.0309 (12)	0.0038 (9)	−0.0107 (9)	−0.0076 (9)
C1D	0.0216 (9)	0.0193 (9)	0.0193 (9)	−0.0015 (7)	−0.0045 (7)	−0.0050 (7)
C3D	0.0227 (9)	0.0202 (9)	0.0248 (10)	−0.0007 (7)	−0.0072 (7)	−0.0030 (7)
O1D	0.0213 (7)	0.0360 (8)	0.0244 (7)	0.0049 (6)	−0.0031 (6)	−0.0047 (6)
O2D	0.0279 (8)	0.0545 (10)	0.0261 (8)	0.0086 (7)	−0.0052 (6)	0.0068 (7)
C2D	0.0217 (9)	0.0197 (9)	0.0204 (9)	0.0025 (7)	−0.0058 (7)	−0.0069 (7)
C4D	0.0332 (11)	0.0250 (10)	0.0287 (10)	0.0013 (8)	−0.0145 (8)	−0.0082 (8)
O3D	0.0284 (8)	0.0620 (11)	0.0596 (11)	−0.0054 (7)	−0.0125 (7)	−0.0370 (9)
O4D	0.0483 (10)	0.0538 (11)	0.0776 (13)	0.0164 (8)	−0.0356 (9)	−0.0478 (10)
B3D	0.0250 (10)	0.0226 (10)	0.0163 (9)	−0.0013 (8)	−0.0060 (8)	−0.0020 (8)
B4D	0.0277 (11)	0.0279 (11)	0.0256 (11)	−0.0008 (9)	−0.0088 (9)	−0.0110 (9)
B5D	0.0274 (11)	0.0236 (11)	0.0356 (12)	−0.0069 (9)	−0.0078 (9)	−0.0028 (9)
B6D	0.0224 (10)	0.0285 (11)	0.0215 (10)	−0.0005 (9)	−0.0019 (8)	−0.0010 (9)
B7D	0.0238 (10)	0.0226 (11)	0.0246 (10)	0.0015 (8)	−0.0096 (8)	−0.0034 (8)
B8D	0.0263 (11)	0.0333 (12)	0.0217 (10)	−0.0008 (9)	−0.0098 (9)	−0.0062 (9)
B9D	0.0271 (12)	0.0336 (13)	0.0392 (13)	−0.0063 (10)	−0.0128 (10)	−0.0093 (10)
B10D	0.0226 (11)	0.0339 (13)	0.0325 (12)	−0.0031 (9)	−0.0057 (9)	0.0012 (10)
B11D	0.0226 (11)	0.0304 (12)	0.0237 (11)	0.0055 (9)	−0.0053 (8)	−0.0070 (9)
B12D	0.0210 (10)	0.0334 (12)	0.0268 (11)	−0.0012 (9)	−0.0079 (9)	−0.0044 (9)
C11	0.236 (7)	0.057 (2)	0.106 (3)	−0.064 (3)	−0.063 (4)	−0.006 (2)
C12A	0.075 (7)	0.092 (8)	0.134 (8)	−0.038 (6)	−0.020 (5)	−0.021 (6)
C12B	0.117 (10)	0.043 (4)	0.133 (8)	−0.034 (5)	0.036 (6)	−0.038 (4)
O1S	0.0538 (11)	0.0297 (9)	0.0796 (13)	0.0035 (8)	−0.0336 (10)	−0.0186 (8)
C21	0.0377 (14)	0.096 (2)	0.0672 (19)	−0.0103 (15)	−0.0183 (13)	−0.0242 (17)
C22	0.0393 (15)	0.124 (3)	0.087 (2)	−0.0177 (17)	−0.0112 (15)	−0.054 (2)
O2S	0.0305 (9)	0.1017 (18)	0.0877 (16)	−0.0005 (10)	−0.0183 (10)	−0.0672 (15)

Geometric parameters (Å, º)

C1A—C2A	1.651 (3)	C4C—O4C	1.209 (2)
C1A—C3A	1.523 (3)	O3C—H2C	0.85 (3)
C1A—B4A	1.703 (3)	C1C—B4C	1.707 (3)
C1A—B5A	1.710 (3)	C1C—B5C	1.710 (3)
C1A—B6A	1.735 (3)	C1C—B3C	1.733 (3)
C1A—B3A	1.738 (3)	C1C—B6C	1.741 (3)
C3A—O1A	1.301 (2)	O1C—H1C	0.89 (4)
C3A—O2A	1.212 (2)	B3C—B7C	1.770 (3)
O1A—H1A	0.87 (3)	B3C—B4C	1.786 (3)
C2A—C4A	1.510 (3)	B3C—B11C	1.791 (3)
C2A—B11A	1.708 (3)	B3C—H3C	1.1000
C2A—B10A	1.708 (3)	B4C—B8C	1.775 (3)
C2A—B6A	1.735 (3)	B4C—B7C	1.780 (3)
C2A—B3A	1.737 (3)	B4C—B5C	1.791 (3)
C4A—O3A	1.304 (3)	B4C—H4C	1.1000
C4A—O4A	1.205 (3)	B5C—B8C	1.778 (3)
O3A—H2A	0.93 (3)	B5C—B9C	1.782 (3)
B3A—B7A	1.771 (3)	B5C—B6C	1.789 (3)
B3A—B4A	1.788 (3)	B5C—H5C	1.1000
B3A—B11A	1.789 (3)	B6C—B9C	1.770 (3)
B3A—H3A	1.1000	B6C—B10C	1.791 (3)
B4A—B8A	1.783 (3)	B6C—H6C	1.1000
B4A—B7A	1.787 (3)	B7C—B11C	1.777 (3)
B4A—B5A	1.793 (3)	B7C—B8C	1.788 (3)
B4A—H4A	1.1000	B7C—B12C	1.789 (3)
B5A—B8A	1.777 (3)	B7C—H7C	1.1000
B5A—B9A	1.777 (3)	B8C—B12C	1.787 (3)
B5A—B6A	1.783 (3)	B8C—B9C	1.787 (3)
B5A—H5A	1.1000	B8C—H8C	1.1000
B6A—B9A	1.773 (3)	B9C—B10C	1.783 (3)
B6A—B10A	1.793 (3)	B9C—B12C	1.791 (3)
B6A—H6A	1.1000	B9C—H9C	1.1000
B7A—B11A	1.783 (3)	B10C—B12C	1.780 (3)
B7A—B12A	1.786 (4)	B10C—B11C	1.788 (3)
B7A—B8A	1.793 (3)	B10C—H10C	1.1000
B7A—H7A	1.1000	B11C—B12C	1.779 (3)
B8A—B12A	1.781 (3)	B11C—H11C	1.1000
B8A—B9A	1.790 (3)	B12C—H12C	1.1000
B8A—H8A	1.1000	C1D—C2D	1.653 (2)
B9A—B10A	1.780 (3)	C1D—B5D	1.701 (3)
B9A—B12A	1.792 (3)	C1D—C3D	1.522 (3)
B9A—H9A	1.1000	C1D—B4D	1.706 (3)
B10A—B12A	1.779 (3)	C1D—B3D	1.729 (3)
B10A—B11A	1.789 (3)	C1D—B6D	1.745 (3)
B10A—H10A	1.1000	C3D—O1D	1.304 (2)
B11A—B12A	1.778 (3)	C3D—O2D	1.208 (2)
B11A—H11A	1.1000	O1D—H1D	0.85 (3)
B12A—H12A	1.1000	C2D—C4D	1.514 (3)
C1B—C2B	1.660 (2)	C2D—B7D	1.706 (3)
C1B—C3B	1.527 (3)	C2D—B11D	1.711 (3)
C1B—B4B	1.699 (3)	C2D—B6D	1.732 (3)
C1B—B5B	1.704 (3)	C2D—B3D	1.749 (3)
C1B—B3B	1.728 (3)	C4D—O3D	1.286 (3)
C1B—B6B	1.740 (3)	C4D—O4D	1.201 (3)
C3B—O1B	1.298 (2)	O3D—H2D	1.03 (4)
C3B—O2B	1.214 (2)	B3D—B8D	1.766 (3)
O1B—H1B	0.91 (3)	B3D—B4D	1.783 (3)
C2B—C4B	1.516 (3)	B3D—B7D	1.791 (3)
C2B—B7B	1.710 (3)	B3D—H3D	1.1000
C2B—B11B	1.711 (3)	B4D—B9D	1.780 (3)
C2B—B6B	1.728 (3)	B4D—B8D	1.781 (3)
C2B—B3B	1.737 (3)	B4D—B5D	1.789 (3)
C4B—O3B	1.283 (3)	B4D—H4D	1.1000
C4B—O4B	1.204 (2)	B5D—B6D	1.778 (3)
O3B—H2B	0.90 (4)	B5D—B9D	1.781 (3)
B3B—B8B	1.772 (3)	B5D—B10D	1.783 (3)
B3B—B4B	1.786 (3)	B5D—H5D	1.1000
B3B—B7B	1.795 (3)	B6D—B10D	1.763 (3)
B3B—H3B	1.1000	B6D—B11D	1.784 (3)
B4B—B9B	1.770 (3)	B6D—H6D	1.1000
B4B—B8B	1.784 (3)	B7D—B12D	1.782 (3)
B4B—B5B	1.788 (4)	B7D—B11D	1.782 (3)
B4B—H4B	1.1000	B7D—B8D	1.784 (3)
B5B—B9B	1.777 (4)	B7D—H7D	1.1000
B5B—B6B	1.787 (3)	B8D—B12D	1.784 (3)
B5B—B10B	1.788 (3)	B8D—B9D	1.791 (3)
B5B—H5B	1.1000	B8D—H8D	1.1000
B6B—B10B	1.767 (4)	B9D—B12D	1.779 (3)
B6B—B11B	1.786 (3)	B9D—B10D	1.789 (3)
B6B—H6B	1.1000	B9D—H9E	1.1000
B7B—B8B	1.779 (3)	B10D—B11D	1.776 (4)
B7B—B12B	1.781 (3)	B10D—B12D	1.791 (3)
B7B—B11B	1.789 (3)	B10D—H9D	1.1000
B7B—H7B	1.1000	B11D—B12D	1.772 (3)
B8B—B9B	1.791 (4)	B11D—H10D	1.1000
B8B—B12B	1.792 (3)	B12D—H11D	1.1000
B8B—H8B	1.1000	C11—C12A	1.218 (9)
B9B—B12B	1.780 (3)	C11—C12B	1.274 (8)
B9B—B10B	1.799 (4)	C11—O1S	1.406 (4)
B9B—H9B	1.1000	C11—H11H	0.9700
B10B—B11B	1.771 (3)	C11—H11J	0.9700
B10B—B12B	1.795 (4)	C12A—H12H	0.9600
B10B—H10B	1.1000	C12A—H12I	0.9600
B11B—B12B	1.777 (4)	C12A—H12J	0.9600
B11B—H11B	1.1000	C12B—H12K	0.9600
B12B—H12B	1.1000	C12B—H12L	0.9600
C1C—C2C	1.652 (2)	C12B—H12M	0.9600
C1C—C3C	1.525 (2)	O1S—H1S	0.90 (4)
C2C—B11C	1.708 (3)	C21—O2S	1.416 (3)
C2C—B10C	1.712 (3)	C21—C22	1.428 (4)
C2C—B3C	1.736 (3)	C21—H21B	0.9700
C3C—O1C	1.306 (2)	C21—H21A	0.9700
C3C—O2C	1.212 (2)	C22—H22A	0.9600
C2C—B6C	1.738 (3)	C22—H22C	0.9600
C2C—C4C	1.510 (3)	C22—H22B	0.9600
C4C—O3C	1.300 (2)	O2S—H2S	0.73 (4)
C3A—C1A—C2A	121.07 (15)	O4C—C4C—O3C	127.21 (19)
C3A—C1A—B4A	119.05 (15)	O4C—C4C—C2C	121.85 (17)
C2A—C1A—B4A	111.26 (14)	O3C—C4C—C2C	110.94 (16)
C3A—C1A—B5A	117.61 (15)	C4C—O3C—H2C	113 (2)
C2A—C1A—B5A	110.91 (14)	C3C—C1C—B4C	116.25 (14)
B4A—C1A—B5A	63.39 (13)	C2C—C1C—B4C	111.20 (14)
C3A—C1A—B6A	115.83 (15)	C3C—C1C—B5C	118.46 (15)
C2A—C1A—B6A	61.57 (12)	C2C—C1C—B5C	111.18 (14)
B4A—C1A—B6A	115.18 (15)	B4C—C1C—B5C	63.19 (12)
B5A—C1A—B6A	62.32 (12)	C3C—C1C—B3C	115.69 (15)
C3A—C1A—B3A	118.51 (16)	C2C—C1C—B3C	61.67 (11)
C2A—C1A—B3A	61.59 (12)	B4C—C1C—B3C	62.56 (12)
B4A—C1A—B3A	62.61 (12)	B5C—C1C—B3C	115.12 (14)
B5A—C1A—B3A	115.10 (15)	C3C—C1C—B6C	119.53 (15)
B6A—C1A—B3A	115.19 (15)	C2C—C1C—B6C	61.57 (11)
O2A—C3A—C1A	121.00 (17)	B4C—C1C—B6C	114.87 (14)
O1A—C3A—C1A	112.97 (16)	B5C—C1C—B6C	62.43 (12)
C3A—O1A—H1A	112 (2)	B3C—C1C—B6C	115.14 (14)
C4A—C2A—C1A	115.75 (15)	O2C—C3C—C1C	120.21 (16)
O2A—C3A—O1A	125.80 (18)	O1C—C3C—C1C	113.65 (16)
C4A—C2A—B11A	122.20 (16)	C3C—O1C—H1C	102 (3)
C1A—C2A—B11A	111.34 (15)	C1C—B3C—C2C	56.88 (10)
C4A—C2A—B10A	122.59 (16)	C1C—B3C—B7C	103.92 (15)
C1A—C2A—B10A	111.34 (15)	C2C—B3C—B7C	103.76 (14)
B11A—C2A—B10A	63.15 (13)	C1C—B3C—B4C	58.03 (11)
C4A—C2A—B6A	115.58 (16)	C2C—B3C—B4C	103.80 (14)
C1A—C2A—B6A	61.59 (11)	B7C—B3C—B4C	60.06 (12)
B11A—C2A—B6A	115.27 (15)	C1C—B3C—B11C	103.75 (15)
B10A—C2A—B6A	62.76 (13)	C2C—B3C—B11C	57.92 (11)
C4A—C2A—B3A	115.14 (16)	B7C—B3C—B11C	59.87 (12)
C1A—C2A—B3A	61.68 (11)	B4C—B3C—B11C	107.55 (15)
B11A—C2A—B3A	62.56 (13)	C1C—B3C—H3C	125.1
B10A—C2A—B3A	115.06 (15)	C2C—B3C—H3C	125.2
B6A—C2A—B3A	115.29 (15)	B7C—B3C—H3C	123.3
O4A—C4A—O3A	126.73 (19)	B4C—B3C—H3C	122.4
O4A—C4A—C2A	121.93 (18)	B11C—B3C—H3C	122.6
O3A—C4A—C2A	111.32 (17)	C1C—B4C—B8C	104.34 (14)
C4A—O3A—H2A	111 (2)	C1C—B4C—B7C	104.55 (14)
C2A—B3A—C1A	56.73 (11)	B8C—B4C—B7C	60.39 (12)
C2A—B3A—B7A	103.86 (16)	C1C—B4C—B3C	59.41 (11)
C1A—B3A—B7A	103.89 (16)	B8C—B4C—B3C	108.20 (15)
C2A—B3A—B4A	103.49 (15)	B7C—B4C—B3C	59.51 (12)
C1A—B3A—B4A	57.72 (11)	C1C—B4C—B5C	58.49 (11)
B7A—B3A—B4A	60.26 (13)	B8C—B4C—B5C	59.83 (12)
C2A—B3A—B11A	57.93 (12)	B7C—B4C—B5C	108.19 (15)
C1A—B3A—B11A	103.70 (15)	B3C—B4C—B5C	108.66 (15)
B7A—B3A—B11A	60.12 (13)	C1C—B4C—H4C	124.9
B4A—B3A—B11A	107.78 (16)	B8C—B4C—H4C	122.4
C2A—B3A—H3A	125.4	B7C—B4C—H4C	122.4
C1A—B3A—H3A	125.3	B3C—B4C—H4C	121.1
B7A—B3A—H3A	123.1	B5C—B4C—H4C	121.3
B4A—B3A—H3A	122.5	C1C—B5C—B8C	104.09 (15)
B11A—B3A—H3A	122.4	C1C—B5C—B9C	104.61 (14)
C1A—B4A—B8A	104.24 (16)	B8C—B5C—B9C	60.26 (12)
C1A—B4A—B7A	104.71 (15)	C1C—B5C—B6C	59.63 (11)
B8A—B4A—B7A	60.31 (13)	B8C—B5C—B6C	107.94 (15)
C1A—B4A—B3A	59.67 (11)	B9C—B5C—B6C	59.43 (12)
B8A—B4A—B3A	107.98 (16)	C1C—B5C—B4C	58.32 (11)
B7A—B4A—B3A	59.40 (12)	B8C—B5C—B4C	59.66 (12)
C1A—B4A—B5A	58.50 (12)	B9C—B5C—B4C	107.97 (15)
B8A—B4A—B5A	59.58 (13)	B6C—B5C—B4C	108.58 (15)
B7A—B4A—B5A	107.98 (16)	C1C—B5C—H5C	124.8
B3A—B4A—B5A	108.69 (15)	B8C—B5C—H5C	122.7
C1A—B4A—H4A	124.7	B9C—B5C—H5C	122.5
B8A—B4A—H4A	122.6	B6C—B5C—H5C	121.1
B7A—B4A—H4A	122.5	B4C—B5C—H5C	121.5
B3A—B4A—H4A	121.1	C2C—B6C—C1C	56.69 (10)
B5A—B4A—H4A	121.4	C2C—B6C—B9C	103.92 (15)
C1A—B5A—B8A	104.20 (15)	C1C—B6C—B9C	103.84 (14)
C1A—B5A—B9A	104.81 (15)	C2C—B6C—B5C	103.71 (14)
B8A—B5A—B9A	60.46 (13)	C1C—B6C—B5C	57.94 (11)
C1A—B5A—B6A	59.52 (12)	B9C—B6C—B5C	60.10 (12)
B8A—B5A—B6A	108.35 (15)	C2C—B6C—B10C	58.03 (12)
B9A—B5A—B6A	59.74 (12)	C1C—B6C—B10C	103.71 (14)
C1A—B5A—B4A	58.10 (12)	B9C—B6C—B10C	60.10 (12)
B8A—B5A—B4A	59.93 (13)	B5C—B6C—B10C	107.78 (15)
B9A—B5A—B4A	108.35 (16)	C2C—B6C—H6C	125.2
B6A—B5A—B4A	108.51 (15)	C1C—B6C—H6C	125.3
C1A—B5A—H5A	125.0	B9C—B6C—H6C	123.2
B8A—B5A—H5A	122.4	B5C—B6C—H6C	122.4
B9A—B5A—H5A	122.2	B10C—B6C—H6C	122.4
B6A—B5A—H5A	121.0	B3C—B7C—B11C	60.65 (12)
B4A—B5A—H5A	121.4	B3C—B7C—B4C	60.43 (12)
C2A—B6A—C1A	56.83 (11)	B11C—B7C—B4C	108.46 (15)
C2A—B6A—B9A	103.77 (16)	B3C—B7C—B8C	108.37 (15)
C1A—B6A—B9A	103.96 (15)	B11C—B7C—B8C	107.83 (16)
C2A—B6A—B5A	103.85 (15)	B4C—B7C—B8C	59.69 (12)
C1A—B6A—B5A	58.16 (12)	B3C—B7C—B12C	108.72 (15)
B9A—B6A—B5A	59.98 (13)	B11C—B7C—B12C	59.85 (13)
C2A—B6A—B10A	57.91 (12)	B4C—B7C—B12C	107.95 (16)
C1A—B6A—B10A	103.70 (15)	B8C—B7C—B12C	59.94 (13)
B9A—B6A—B10A	59.87 (13)	B3C—B7C—H7C	121.0
B5A—B6A—B10A	107.49 (16)	B11C—B7C—H7C	121.6
C2A—B6A—H6A	125.2	B4C—B7C—H7C	121.7
C1A—B6A—H6A	125.1	B8C—B7C—H7C	121.9
B9A—B6A—H6A	123.3	B12C—B7C—H7C	121.7
B5A—B6A—H6A	122.4	B4C—B8C—B5C	60.51 (12)
B10A—B6A—H6A	122.6	B4C—B8C—B12C	108.23 (16)
B3A—B7A—B11A	60.42 (13)	B5C—B8C—B12C	108.29 (15)
B3A—B7A—B12A	108.36 (16)	B4C—B8C—B9C	108.42 (15)
B11A—B7A—B12A	59.76 (14)	B5C—B8C—B9C	59.98 (12)
B3A—B7A—B4A	60.34 (12)	B12C—B8C—B9C	60.16 (13)
B11A—B7A—B4A	108.08 (16)	B4C—B8C—B7C	59.92 (12)
B12A—B7A—B4A	107.58 (17)	B5C—B8C—B7C	108.35 (15)
B3A—B7A—B8A	108.28 (16)	B12C—B8C—B7C	60.06 (13)
B11A—B7A—B8A	107.54 (17)	B9C—B8C—B7C	108.19 (15)
B12A—B7A—B8A	59.67 (13)	B4C—B8C—H8C	121.4
B4A—B7A—B8A	59.75 (13)	B5C—B8C—H8C	121.4
B3A—B7A—H7A	121.1	B12C—B8C—H8C	121.6
B11A—B7A—H7A	121.8	B9C—B8C—H8C	121.6
B12A—B7A—H7A	121.9	B7C—B8C—H8C	121.7
B4A—B7A—H7A	121.8	B6C—B9C—B5C	60.47 (12)
B8A—B7A—H7A	122.0	B6C—B9C—B10C	60.52 (12)
B5A—B8A—B12A	108.08 (16)	B5C—B9C—B10C	108.41 (15)
B5A—B8A—B4A	60.49 (12)	B6C—B9C—B8C	108.38 (15)
B12A—B8A—B4A	107.96 (16)	B5C—B9C—B8C	59.77 (12)
B5A—B8A—B9A	59.78 (13)	B10C—B9C—B8C	107.73 (16)
B12A—B8A—B9A	60.27 (13)	B6C—B9C—B12C	108.49 (16)
B4A—B8A—B9A	108.26 (16)	B5C—B9C—B12C	107.93 (15)
B5A—B8A—B7A	108.41 (16)	B10C—B9C—B12C	59.72 (13)
B12A—B8A—B7A	59.95 (14)	B8C—B9C—B12C	59.92 (13)
B4A—B8A—B7A	59.95 (13)	B6C—B9C—H9C	121.1
B9A—B8A—B7A	108.32 (16)	B5C—B9C—H9C	121.6
B5A—B8A—H8A	121.5	B10C—B9C—H9C	121.7
B12A—B8A—H8A	121.7	B8C—B9C—H9C	121.9
B4A—B8A—H8A	121.6	B12C—B9C—H9C	121.8
B9A—B8A—H8A	121.6	C2C—B10C—B12C	104.30 (15)
B7A—B8A—H8A	121.6	C2C—B10C—B9C	104.46 (15)
B6A—B9A—B5A	60.28 (12)	B12C—B10C—B9C	60.37 (13)
B6A—B9A—B10A	60.62 (13)	C2C—B10C—B11C	58.37 (12)
B5A—B9A—B10A	108.31 (16)	B12C—B10C—B11C	59.81 (13)
B6A—B9A—B8A	108.21 (16)	B9C—B10C—B11C	108.02 (16)
B5A—B9A—B8A	59.76 (13)	C2C—B10C—B6C	59.46 (11)
B10A—B9A—B8A	107.64 (17)	B12C—B10C—B6C	108.09 (15)
B6A—B9A—B12A	108.35 (16)	B9C—B10C—B6C	59.38 (12)
B5A—B9A—B12A	107.55 (17)	B11C—B10C—B6C	108.51 (15)
B10A—B9A—B12A	59.76 (13)	C2C—B10C—H10C	124.9
B8A—B9A—B12A	59.62 (13)	B12C—B10C—H10C	122.4
B6A—B9A—H9A	121.1	B9C—B10C—H10C	122.6
B5A—B9A—H9A	121.8	B11C—B10C—H10C	121.4
B10A—B9A—H9A	121.6	B6C—B10C—H10C	121.2
B8A—B9A—H9A	122.0	C2C—B11C—B7C	104.62 (15)
B12A—B9A—H9A	122.0	C2C—B11C—B12C	104.50 (15)
C2A—B10A—B12A	104.11 (16)	B7C—B11C—B12C	60.42 (13)
C2A—B10A—B9A	104.58 (15)	C2C—B11C—B10C	58.59 (12)
B12A—B10A—B9A	60.47 (13)	B7C—B11C—B10C	108.23 (16)
C2A—B10A—B11A	58.41 (12)	B12C—B11C—B10C	59.85 (13)
B12A—B10A—B11A	59.78 (14)	C2C—B11C—B3C	59.45 (11)
B9A—B10A—B11A	108.35 (17)	B7C—B11C—B3C	59.48 (12)
C2A—B10A—B6A	59.33 (12)	B12C—B11C—B3C	108.24 (15)
B12A—B10A—B6A	108.04 (16)	B10C—B11C—B3C	108.74 (15)
B9A—B10A—B6A	59.51 (12)	C2C—B11C—H11C	124.8
B11A—B10A—B6A	108.55 (16)	B7C—B11C—H11C	122.4
C2A—B10A—H10A	125.0	B12C—B11C—H11C	122.4
B12A—B10A—H10A	122.5	B10C—B11C—H11C	121.3
B9A—B10A—H10A	122.3	B3C—B11C—H11C	121.1
B11A—B10A—H10A	121.3	B11C—B12C—B10C	60.34 (13)
B6A—B10A—H10A	121.2	B11C—B12C—B8C	107.78 (15)
C2A—B11A—B12A	104.20 (16)	B10C—B12C—B8C	107.89 (15)
C2A—B11A—B7A	104.57 (15)	B11C—B12C—B7C	59.73 (13)
B12A—B11A—B7A	60.19 (14)	B10C—B12C—B7C	108.07 (15)
C2A—B11A—B3A	59.52 (12)	B8C—B12C—B7C	60.00 (13)
B12A—B11A—B3A	107.93 (16)	B11C—B12C—B9C	108.08 (15)
B7A—B11A—B3A	59.46 (13)	B10C—B12C—B9C	59.91 (13)
C2A—B11A—B10A	58.44 (12)	B8C—B12C—B9C	59.93 (13)
B12A—B11A—B10A	59.85 (13)	B7C—B12C—B9C	107.96 (15)
B7A—B11A—B10A	108.15 (16)	B11C—B12C—H12C	121.7
B3A—B11A—B10A	108.70 (15)	B10C—B12C—H12C	121.6
C2A—B11A—H11A	124.9	B8C—B12C—H12C	121.9
B12A—B11A—H11A	122.6	B7C—B12C—H12C	121.8
B7A—B11A—H11A	122.5	B9C—B12C—H12C	121.7
B3A—B11A—H11A	121.1	C3D—C1D—C2D	118.93 (15)
B10A—B11A—H11A	121.3	C4D—C2D—C1D	117.91 (15)
B11A—B12A—B10A	60.37 (13)	C3D—C1D—B5D	118.74 (16)
B11A—B12A—B8A	108.34 (16)	C2D—C1D—B5D	110.94 (15)
B10A—B12A—B8A	108.04 (16)	C3D—C1D—B4D	120.85 (15)
B11A—B12A—B7A	60.05 (14)	C2D—C1D—B4D	111.71 (14)
B10A—B12A—B7A	108.45 (16)	B5D—C1D—B4D	63.35 (13)
B8A—B12A—B7A	60.38 (14)	C3D—C1D—B3D	118.24 (15)
B11A—B12A—B9A	108.26 (16)	C2D—C1D—B3D	62.24 (11)
B10A—B12A—B9A	59.77 (13)	B5D—C1D—B3D	115.15 (15)
B8A—B12A—B9A	60.12 (13)	B4D—C1D—B3D	62.54 (12)
B7A—B12A—B9A	108.54 (16)	C3D—C1D—B6D	115.17 (15)
B11A—B12A—H12A	121.5	C2D—C1D—B6D	61.23 (11)
B10A—B12A—H12A	121.6	B5D—C1D—B6D	62.09 (13)
B8A—B12A—H12A	121.6	B4D—C1D—B6D	114.75 (15)
B7A—B12A—H12A	121.3	B3D—C1D—B6D	115.15 (14)
B9A—B12A—H12A	121.6	O2D—C3D—O1D	125.75 (18)
C3B—C1B—C2B	120.41 (15)	O2D—C3D—C1D	121.30 (17)
C3B—C1B—B4B	119.86 (15)	O1D—C3D—C1D	112.90 (16)
C2B—C1B—B4B	111.27 (15)	C3D—O1D—H1D	106.0 (19)
C3B—C1B—B5B	117.81 (15)	C4D—C2D—B7D	121.56 (16)
C2B—C1B—B5B	110.91 (15)	C1D—C2D—B7D	110.76 (14)
B4B—C1B—B5B	63.40 (14)	C4D—C2D—B11D	120.74 (15)
C3B—C1B—B3B	118.47 (16)	C1D—C2D—B11D	111.13 (15)
C2B—C1B—B3B	61.63 (11)	B7D—C2D—B11D	62.86 (12)
B4B—C1B—B3B	62.80 (13)	C4D—C2D—B6D	115.58 (15)
B5B—C1B—B3B	115.42 (16)	C1D—C2D—B6D	61.99 (12)
C3B—C1B—B6B	115.62 (16)	B7D—C2D—B6D	114.68 (15)
C2B—C1B—B6B	61.03 (11)	B11D—C2D—B6D	62.41 (12)
B4B—C1B—B6B	115.01 (16)	C4D—C2D—B3D	117.30 (15)
B5B—C1B—B6B	62.51 (14)	C1D—C2D—B3D	61.00 (11)
B3B—C1B—B6B	114.78 (14)	B7D—C2D—B3D	62.43 (12)
O2B—C3B—C1B	120.25 (17)	B11D—C2D—B3D	114.39 (14)
O1B—C3B—C1B	113.37 (16)	B6D—C2D—B3D	114.73 (14)
C3B—O1B—H1B	104.9 (19)	O4D—C4D—O3D	126.7 (2)
C4B—C2B—C1B	119.17 (15)	O4D—C4D—C2D	119.74 (18)
O2B—C3B—O1B	126.20 (18)	O3D—C4D—C2D	113.61 (17)
C4B—C2B—B7B	120.23 (15)	C4D—O3D—H2D	112 (2)
C1B—C2B—B7B	110.99 (14)	C1D—B3D—C2D	56.76 (10)
C4B—C2B—B11B	119.73 (16)	C1D—B3D—B8D	104.06 (15)
C1B—C2B—B11B	111.13 (15)	C2D—B3D—B8D	103.81 (14)
B7B—C2B—B11B	63.07 (13)	C1D—B3D—B4D	58.11 (11)
C4B—C2B—B6B	116.08 (16)	C2D—B3D—B4D	103.84 (14)
C1B—C2B—B6B	61.75 (12)	B8D—B3D—B4D	60.23 (12)
B7B—C2B—B6B	115.03 (16)	C1D—B3D—B7D	103.52 (14)
B11B—C2B—B6B	62.56 (12)	C2D—B3D—B7D	57.61 (11)
C4B—C2B—B3B	117.11 (16)	B8D—B3D—B7D	60.20 (12)
C1B—C2B—B3B	61.11 (11)	B4D—B3D—B7D	107.87 (15)
B7B—C2B—B3B	62.78 (12)	C1D—B3D—H3D	125.2
B11B—C2B—B3B	115.00 (15)	C2D—B3D—H3D	125.4
B6B—C2B—B3B	114.95 (15)	B8D—B3D—H3D	123.0
O4B—C4B—O3B	126.8 (2)	B4D—B3D—H3D	122.2
O4B—C4B—C2B	119.10 (19)	B7D—B3D—H3D	122.6
O3B—C4B—C2B	114.06 (17)	C1D—B4D—B9D	104.21 (15)
C4B—O3B—H2B	110 (2)	C1D—B4D—B8D	104.38 (15)
C1B—B3B—C2B	57.26 (10)	B9D—B4D—B8D	60.38 (13)
C1B—B3B—B8B	104.09 (16)	C1D—B4D—B3D	59.35 (11)
C2B—B3B—B8B	103.85 (15)	B9D—B4D—B3D	108.10 (15)
C1B—B3B—B4B	57.81 (12)	B8D—B4D—B3D	59.42 (12)
C2B—B3B—B4B	103.85 (15)	C1D—B4D—B5D	58.20 (12)
B8B—B3B—B4B	60.21 (13)	B9D—B4D—B5D	59.86 (13)
C1B—B3B—B7B	104.02 (15)	B8D—B4D—B5D	108.00 (16)
C2B—B3B—B7B	57.87 (11)	B3D—B4D—B5D	108.30 (15)
B8B—B3B—B7B	59.85 (13)	C1D—B4D—H4D	125.0
B4B—B3B—B7B	107.55 (16)	B9D—B4D—H4D	122.4
C1B—B3B—H3B	125.0	B8D—B4D—H4D	122.5
C2B—B3B—H3B	125.1	B3D—B4D—H4D	121.2
B8B—B3B—H3B	123.2	B5D—B4D—H4D	121.5
B4B—B3B—H3B	122.5	C1D—B5D—B6D	60.15 (12)
B7B—B3B—H3B	122.5	C1D—B5D—B9D	104.37 (16)
C1B—B4B—B9B	104.39 (17)	B6D—B5D—B9D	108.01 (16)
C1B—B4B—B8B	104.77 (15)	C1D—B5D—B10D	105.11 (16)
B9B—B4B—B8B	60.52 (14)	B6D—B5D—B10D	59.36 (13)
C1B—B4B—B3B	59.39 (12)	B9D—B5D—B10D	60.27 (13)
B9B—B4B—B3B	108.13 (16)	C1D—B5D—B4D	58.45 (12)
B8B—B4B—B3B	59.51 (13)	B6D—B5D—B4D	109.14 (16)
C1B—B4B—B5B	58.42 (13)	B9D—B5D—B4D	59.83 (13)
B9B—B4B—B5B	59.90 (14)	B10D—B5D—B4D	108.35 (16)
B8B—B4B—B5B	108.43 (17)	C1D—B5D—H5D	124.5
B3B—B4B—B5B	108.53 (16)	B6D—B5D—H5D	120.9
C1B—B4B—H4B	124.8	B9D—B5D—H5D	122.6
B9B—B4B—H4B	122.4	B10D—B5D—H5D	122.4
B8B—B4B—H4B	122.2	B4D—B5D—H5D	121.2
B3B—B4B—H4B	121.2	C2D—B6D—C1D	56.78 (11)
B5B—B4B—H4B	121.3	C2D—B6D—B10D	104.48 (15)
C1B—B5B—B9B	103.94 (17)	C1D—B6D—B10D	104.13 (15)
C1B—B5B—B6B	59.73 (12)	C2D—B6D—B5D	103.89 (15)
B9B—B5B—B6B	107.81 (16)	C1D—B6D—B5D	57.76 (12)
C1B—B5B—B4B	58.18 (12)	B10D—B6D—B5D	60.46 (13)
B9B—B5B—B4B	59.56 (14)	C2D—B6D—B11D	58.21 (12)
B6B—B5B—B4B	108.45 (16)	C1D—B6D—B11D	103.69 (14)
C1B—B5B—B10B	104.82 (16)	B10D—B6D—B11D	60.09 (13)
B9B—B5B—B10B	60.62 (15)	B5D—B6D—B11D	107.84 (16)
B6B—B5B—B10B	59.24 (14)	C2D—B6D—H6D	125.0
B4B—B5B—B10B	108.29 (17)	C1D—B6D—H6D	125.4
C1B—B5B—H5B	124.8	B10D—B6D—H6D	122.8
B9B—B5B—H5B	122.7	B5D—B6D—H6D	122.4
B6B—B5B—H5B	121.2	B11D—B6D—H6D	122.4
B4B—B5B—H5B	121.5	C2D—B7D—B12D	104.42 (15)
B10B—B5B—H5B	122.2	C2D—B7D—B11D	58.71 (11)
C2B—B6B—C1B	57.21 (11)	B12D—B7D—B11D	59.65 (13)
C2B—B6B—B10B	104.29 (16)	C2D—B7D—B8D	104.85 (15)
C1B—B6B—B10B	104.21 (17)	B12D—B7D—B8D	60.03 (13)
C2B—B6B—B11B	58.26 (12)	B11D—B7D—B8D	107.91 (16)
C1B—B6B—B11B	104.14 (15)	C2D—B7D—B3D	59.97 (11)
B10B—B6B—B11B	59.81 (13)	B12D—B7D—B3D	107.71 (16)
C2B—B6B—B5B	104.05 (16)	B11D—B7D—B3D	108.99 (15)
C1B—B6B—B5B	57.75 (12)	B8D—B7D—B3D	59.21 (12)
B10B—B6B—B5B	60.42 (14)	C2D—B7D—H7D	124.4
B11B—B6B—B5B	107.73 (17)	B12D—B7D—H7D	122.8
C2B—B6B—H6B	124.8	B11D—B7D—H7D	121.3
C1B—B6B—H6B	125.0	B8D—B7D—H7D	122.7
B10B—B6B—H6B	123.0	B3D—B7D—H7D	121.0
B11B—B6B—H6B	122.4	B3D—B8D—B4D	60.35 (12)
B5B—B6B—H6B	122.4	B3D—B8D—B12D	108.71 (15)
C2B—B7B—B8B	104.65 (15)	B4D—B8D—B12D	107.81 (16)
C2B—B7B—B12B	104.26 (15)	B3D—B8D—B7D	60.58 (12)
B8B—B7B—B12B	60.45 (14)	B4D—B8D—B7D	108.26 (15)
C2B—B7B—B11B	58.51 (12)	B12D—B8D—B7D	59.92 (12)
B8B—B7B—B11B	108.18 (17)	B3D—B8D—B9D	108.37 (15)
B12B—B7B—B11B	59.69 (14)	B4D—B8D—B9D	59.80 (13)
C2B—B7B—B3B	59.34 (11)	B12D—B8D—B9D	59.69 (13)
B8B—B7B—B3B	59.42 (12)	B7D—B8D—B9D	107.64 (16)
B12B—B7B—B3B	107.94 (15)	B3D—B8D—H8D	121.0
B11B—B7B—B3B	108.44 (15)	B4D—B8D—H8D	121.7
C2B—B7B—H7B	124.8	B12D—B8D—H8D	121.7
B8B—B7B—H7B	122.4	B7D—B8D—H8D	121.7
B12B—B7B—H7B	122.5	B9D—B8D—H8D	122.0
B11B—B7B—H7B	121.4	B12D—B9D—B4D	108.03 (16)
B3B—B7B—H7B	121.3	B12D—B9D—B5D	107.95 (16)
B3B—B8B—B7B	60.73 (12)	B4D—B9D—B5D	60.31 (13)
B3B—B8B—B4B	60.28 (12)	B12D—B9D—B10D	60.25 (13)
B7B—B8B—B4B	108.31 (16)	B4D—B9D—B10D	108.45 (16)
B3B—B8B—B9B	107.82 (17)	B5D—B9D—B10D	59.91 (13)
B7B—B8B—B9B	107.42 (17)	B12D—B9D—B8D	59.95 (13)
B4B—B8B—B9B	59.36 (14)	B4D—B9D—B8D	59.82 (13)
B3B—B8B—B12B	108.48 (16)	B5D—B9D—B8D	107.91 (16)
B7B—B8B—B12B	59.82 (13)	B10D—B9D—B8D	108.24 (16)
B4B—B8B—B12B	107.40 (17)	B12D—B9D—H9E	121.7
B9B—B8B—B12B	59.57 (14)	B4D—B9D—H9E	121.5
B3B—B8B—H8B	121.1	B5D—B9D—H9E	121.8
B7B—B8B—H8B	121.6	B10D—B9D—H9E	121.4
B4B—B8B—H8B	121.9	B8D—B9D—H9E	121.8
B9B—B8B—H8B	122.4	B6D—B10D—B11D	60.55 (13)
B12B—B8B—H8B	121.9	B6D—B10D—B5D	60.18 (13)
B4B—B9B—B5B	60.54 (14)	B11D—B10D—B5D	107.97 (16)
B4B—B9B—B12B	108.54 (17)	B6D—B10D—B9D	108.31 (16)
B5B—B9B—B12B	108.43 (18)	B11D—B10D—B9D	107.49 (16)
B4B—B9B—B8B	60.12 (14)	B5D—B10D—B9D	59.82 (13)
B5B—B9B—B8B	108.62 (17)	B6D—B10D—B12D	108.22 (16)
B12B—B9B—B8B	60.24 (14)	B11D—B10D—B12D	59.59 (13)
B4B—B9B—B10B	108.59 (17)	B5D—B10D—B12D	107.37 (16)
B5B—B9B—B10B	60.02 (14)	B9D—B10D—B12D	59.60 (13)
B12B—B9B—B10B	60.18 (14)	B6D—B10D—H9D	121.1
B8B—B9B—B10B	108.46 (17)	B11D—B10D—H9D	121.8
B4B—B9B—H9B	121.3	B5D—B10D—H9D	121.9
B5B—B9B—H9B	121.4	B9D—B10D—H9D	122.0
B12B—B9B—H9B	121.4	B12D—B10D—H9D	122.1
B8B—B9B—H9B	121.4	C2D—B11D—B12D	104.61 (15)
B10B—B9B—H9B	121.5	C2D—B11D—B10D	104.81 (15)
B6B—B10B—B11B	60.61 (13)	B12D—B11D—B10D	60.62 (13)
B6B—B10B—B5B	60.34 (14)	C2D—B11D—B7D	58.43 (11)
B11B—B10B—B5B	108.29 (17)	B12D—B11D—B7D	60.17 (12)
B6B—B10B—B12B	108.24 (17)	B10D—B11D—B7D	108.72 (16)
B11B—B10B—B12B	59.76 (13)	C2D—B11D—B6D	59.38 (11)
B5B—B10B—B12B	107.28 (18)	B12D—B11D—B6D	108.10 (16)
B6B—B10B—B9B	107.69 (17)	B10D—B11D—B6D	59.36 (13)
B11B—B10B—B9B	107.21 (17)	B7D—B11D—B6D	108.54 (15)
B5B—B10B—B9B	59.37 (14)	C2D—B11D—H10D	124.8
B12B—B10B—B9B	59.39 (14)	B12D—B11D—H10D	122.2
B6B—B10B—H10B	121.2	B10D—B11D—H10D	122.2
B11B—B10B—H10B	121.6	B7D—B11D—H10D	121.1
B5B—B10B—H10B	121.9	B6D—B11D—H10D	121.3
B12B—B10B—H10B	122.1	B11D—B12D—B9D	108.09 (16)
B9B—B10B—H10B	122.5	B11D—B12D—B7D	60.18 (12)
C2B—B11B—B10B	104.82 (15)	B9D—B12D—B7D	108.27 (16)
C2B—B11B—B12B	104.40 (16)	B11D—B12D—B8D	108.35 (15)
B10B—B11B—B12B	60.77 (14)	B9D—B12D—B8D	60.36 (13)
C2B—B11B—B6B	59.18 (12)	B7D—B12D—B8D	60.05 (13)
B10B—B11B—B6B	59.58 (14)	B11D—B12D—B10D	59.79 (13)
B12B—B11B—B6B	108.23 (16)	B9D—B12D—B10D	60.15 (14)
C2B—B11B—B7B	58.43 (12)	B7D—B12D—B10D	108.07 (15)
B10B—B11B—B7B	108.73 (17)	B8D—B12D—B10D	108.48 (16)
B12B—B11B—B7B	59.93 (13)	B11D—B12D—H11D	121.7
B6B—B11B—B7B	108.41 (15)	B9D—B12D—H11D	121.5
C2B—B11B—H11B	124.9	B7D—B12D—H11D	121.6
B10B—B11B—H11B	122.0	B8D—B12D—H11D	121.4
B12B—B11B—H11B	122.3	B10D—B12D—H11D	121.7
B6B—B11B—H11B	121.3	C12A—C11—C12B	55.3 (6)
B7B—B11B—H11B	121.2	C12A—C11—O1S	119.6 (6)
B11B—B12B—B9B	107.80 (17)	C12B—C11—O1S	129.0 (6)
B11B—B12B—B7B	60.38 (13)	C12A—C11—H11H	107.4
B9B—B12B—B7B	107.83 (16)	C12B—C11—H11H	122.8
B11B—B12B—B8B	108.16 (16)	O1S—C11—H11H	107.4
B9B—B12B—B8B	60.18 (14)	C12A—C11—H11J	107.4
B7B—B12B—B8B	59.73 (13)	C12B—C11—H11J	52.2
B11B—B12B—B10B	59.47 (14)	O1S—C11—H11J	107.4
B9B—B12B—B10B	60.43 (15)	H11H—C11—H11J	107.0
B7B—B12B—B10B	108.04 (17)	C11—C12A—H12H	109.5
B8B—B12B—B10B	108.61 (16)	C11—C12A—H12I	109.5
B11B—B12B—H12B	121.8	C11—C12A—H12J	109.5
B9B—B12B—H12B	121.7	C11—C12B—H12K	109.5
B7B—B12B—H12B	121.8	C11—C12B—H12L	109.5
B8B—B12B—H12B	121.5	H12K—C12B—H12L	109.5
B10B—B12B—H12B	121.5	C11—C12B—H12M	109.5
C3C—C1C—C2C	122.21 (15)	H12K—C12B—H12M	109.5
C4C—C2C—C1C	116.56 (15)	H12L—C12B—H12M	109.5
O2C—C3C—O1C	125.83 (17)	C11—O1S—H1S	113 (3)
C4C—C2C—B11C	122.52 (16)	O2S—C21—C22	115.1 (3)
C1C—C2C—B11C	111.12 (14)	O2S—C21—H21B	108.5
C4C—C2C—B10C	121.31 (15)	C22—C21—H21B	108.5
C1C—C2C—B10C	111.29 (14)	O2S—C21—H21A	108.5
B11C—C2C—B10C	63.04 (13)	C22—C21—H21A	108.5
C4C—C2C—B3C	116.61 (15)	H21B—C21—H21A	107.5
C1C—C2C—B3C	61.45 (11)	C21—C22—H22A	109.5
B11C—C2C—B3C	62.63 (12)	C21—C22—H22C	109.5
B10C—C2C—B3C	115.02 (15)	H22A—C22—H22C	109.5
C4C—C2C—B6C	114.92 (15)	C21—C22—H22B	109.5
C1C—C2C—B6C	61.73 (11)	H22A—C22—H22B	109.5
B11C—C2C—B6C	114.86 (15)	H22C—C22—H22B	109.5
B10C—C2C—B6C	62.52 (12)	C21—O2S—H2S	116 (3)
B3C—C2C—B6C	115.09 (14)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1A—H1A···O2B^i	0.87 (3)	1.78 (3)	2.647 (2)	175 (3)
O1B—H1B···O2A^ii	0.91 (3)	1.78 (3)	2.687 (2)	175 (3)
O1S—H1S···O4A^iii	0.90 (4)	1.89 (4)	2.790 (3)	175 (4)
O3A—H2A···O4B^iii	0.93 (3)	1.70 (3)	2.624 (2)	172 (3)
O3B—H2B···O1S	0.90 (4)	1.58 (4)	2.478 (2)	175 (3)
O1C—H1C···O2D^iv	0.89 (4)	1.79 (4)	2.677 (2)	172 (4)
O1D—H1D···O2C^iv	0.85 (3)	1.83 (3)	2.689 (2)	178 (3)
O2S—H2S···O4C^v	0.73 (4)	2.08 (4)	2.806 (3)	172 (4)
O3C—H2C···O4D^vi	0.85 (3)	1.79 (3)	2.628 (2)	167 (3)
O3D—H2D···O2S^vii	1.03 (4)	1.46 (4)	2.476 (2)	169 (4)

Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1; (iii) −x+1, −y+1, −z+1; (iv) −x+2, −y+1, −z+1; (v) x−1, y, z; (vi) x, y−1, z; (vii) x+1, y+1, z.