Pitfalls of a structure determination: The structure of closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarb­a­dodeca­borane(12)

The title amino-carborane {systematic name: closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarbadodeca­borane(12)}, C₂₂H₂₉B₁₀N, crystallized with two mol­ecules in the asymmetric unit which are closely related by pseudo-translation symmetry. With the correct unit-cell setting, the structure could be solved and refined without any problems and the final result is a non-disordered structure where all atoms could be localized successfully.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 130 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.056
• wR factor = 0.160
• Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Translation ...          ? Check
PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem       a/2        100 %Fit
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New  Space Group      P21/n Check
              Check Model Parameter Symmmetry for Reflection Data Support

Alert level C
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      4.138 Check
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report

Alert level G
PLAT013_ALERT_1_G No       _shelx_hkl_checksum Found in CIF ......     Please Check
PLAT116_ALERT_2_G ADDSYM Included (Pseudo) Lattice Translation ...     Please Check
PLAT343_ALERT_2_G Unusual sp?      Angle Range in Main Residue for         C1 Check
PLAT343_ALERT_2_G Unusual sp?      Angle Range in Main Residue for         C2 Check
PLAT343_ALERT_2_G Unusual sp?      Angle Range in Main Residue for        C23 Check
PLAT343_ALERT_2_G Unusual sp?      Angle Range in Main Residue for        C24 Check
PLAT367_ALERT_2_G Long?  C(sp?)-C(sp?) Bond  C1       - C2       .       1.62 Ang.
PLAT367_ALERT_2_G Long?  C(sp?)-C(sp?) Bond  C23      - C24      .       1.62 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H1       ..C6       .       2.86 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H1       ..C7       .       2.80 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H16B     ..C22      .       2.87 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H38B     ..C44      .       2.83 Ang.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        873 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         22 Info
PLAT992_ALERT_5_G Repd & Actual _reflns_number_gt Values Differ by          3 Check

   0 ALERT level A = Most likely a serious problem - resolve or explain
   3 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  15 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

---

Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2020); cell refinement: CrysAlis PRO (Rigaku OD, 2020); data reduction: CrysAlis PRO (Rigaku OD, 2020); program(s) used to solve structure: SHELXT2018-2 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018-3 (Sheldrick, 2015b); molecular graphics: DIAMOND (Crystal Impact GbR, 2022); software used to prepare material for publication: WinGX (Farrugia, 2012).

closo-9-[4-(Dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)

Crystal data

C22H29B10N	F(000) = 1744
Mr = 415.56	Dx = 1.192 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.0128 (2) Å	Cell parameters from 15129 reflections
b = 27.1423 (4) Å	θ = 2.7–31.7°
c = 13.9114 (3) Å	µ = 0.06 mm^−1
β = 109.485 (2)°	T = 130 K
V = 4632.07 (15) Å^3	Prism, clear colourless
Z = 8	0.40 × 0.35 × 0.25 mm

Data collection

Xcalibur, Sapphire3, Gemini diffractometer	15117 independent reflections
Radiation source: fine-focus sealed X-ray tube	9789 reflections with I > 2σ(I)
Detector resolution: 16.3560 pixels mm^-1	Rint = 0.054
ω scans	θmax = 32.0°, θmin = 2.2°
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2020)	h = −18→18
Tmin = 0.997, Tmax = 1.000	k = −39→39
76840 measured reflections	l = −20→19

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.056	Hydrogen site location: difference Fourier map
wR(F^2) = 0.160	All H-atom parameters refined
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0768P)^2 + 0.5669P] where P = (Fo^2 + 2Fc^2)/3
15117 reflections	(Δ/σ)max = 0.001
827 parameters	Δρmax = 0.36 e Å^−3
0 restraints	Δρmin = −0.25 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.80689 (8)	0.44759 (4)	0.29624 (8)	0.0207 (2)
N2	0.31192 (8)	0.44924 (4)	0.29350 (8)	0.0202 (2)
C1	0.75073 (11)	0.21628 (5)	−0.18817 (10)	0.0246 (3)
C2	0.86438 (11)	0.22701 (6)	−0.09675 (11)	0.0270 (3)
C3	0.77687 (9)	0.33326 (4)	0.07952 (8)	0.0154 (2)
C4	0.68627 (9)	0.35885 (4)	0.08718 (9)	0.0164 (2)
C5	0.69507 (9)	0.39534 (4)	0.15909 (9)	0.0170 (2)
C6	0.79726 (9)	0.40888 (4)	0.22913 (8)	0.0163 (2)
C7	0.88796 (9)	0.38137 (4)	0.22642 (9)	0.0172 (2)
C8	0.87696 (9)	0.34536 (4)	0.15272 (9)	0.0168 (2)
C9	0.71200 (11)	0.47718 (5)	0.29057 (10)	0.0219 (3)
C10	0.66716 (10)	0.50871 (4)	0.19573 (9)	0.0191 (2)
C11	0.73030 (11)	0.52328 (5)	0.13796 (11)	0.0262 (3)
C12	0.68691 (11)	0.55325 (5)	0.05303 (12)	0.0286 (3)
C13	0.58003 (11)	0.56903 (5)	0.02561 (11)	0.0271 (3)
C14	0.51617 (11)	0.55469 (6)	0.08218 (12)	0.0330 (3)
C15	0.55940 (11)	0.52455 (6)	0.16659 (11)	0.0275 (3)
C16	0.91324 (10)	0.46443 (5)	0.36173 (9)	0.0199 (2)
C17	0.95759 (10)	0.43697 (5)	0.46178 (9)	0.0199 (2)
C18	0.89638 (11)	0.43253 (6)	0.52622 (10)	0.0286 (3)
C19	0.93807 (14)	0.40840 (6)	0.61920 (11)	0.0366 (4)
C20	1.04145 (16)	0.38851 (6)	0.64884 (12)	0.0429 (4)
C21	1.10342 (15)	0.39246 (7)	0.58564 (12)	0.0426 (4)
C22	1.06112 (12)	0.41662 (6)	0.49229 (11)	0.0310 (3)
C23	0.25860 (10)	0.20807 (5)	−0.16977 (10)	0.0218 (3)
C24	0.34621 (10)	0.25254 (5)	−0.14500 (10)	0.0214 (3)
C25	0.28131 (9)	0.33029 (4)	0.08712 (9)	0.0159 (2)
C26	0.38140 (9)	0.34356 (5)	0.15898 (9)	0.0173 (2)
C27	0.39249 (9)	0.38135 (5)	0.22885 (9)	0.0172 (2)
C28	0.30168 (9)	0.40946 (4)	0.22909 (8)	0.0163 (2)
C29	0.19968 (9)	0.39532 (5)	0.16005 (9)	0.0174 (2)
C30	0.19095 (9)	0.35701 (4)	0.09171 (9)	0.0165 (2)
C31	0.21668 (11)	0.47828 (5)	0.28924 (10)	0.0217 (3)
C32	0.16852 (10)	0.50898 (4)	0.19360 (9)	0.0184 (2)
C33	0.06146 (11)	0.52514 (6)	0.16785 (11)	0.0277 (3)
C34	0.01589 (11)	0.55504 (6)	0.08342 (12)	0.0338 (3)
C35	0.07650 (11)	0.56851 (5)	0.02323 (11)	0.0275 (3)
C36	0.18253 (11)	0.55209 (5)	0.04685 (11)	0.0263 (3)
C37	0.22841 (10)	0.52246 (5)	0.13193 (10)	0.0238 (3)
C38	0.41834 (10)	0.46511 (5)	0.36040 (9)	0.0206 (2)
C39	0.46056 (10)	0.43727 (4)	0.46019 (9)	0.0191 (2)
C40	0.39592 (11)	0.43183 (5)	0.52134 (10)	0.0240 (3)
C41	0.43545 (13)	0.40825 (6)	0.61522 (11)	0.0301 (3)
C42	0.54040 (13)	0.38950 (6)	0.64855 (11)	0.0344 (3)
C43	0.60498 (12)	0.39415 (6)	0.58822 (12)	0.0327 (3)
C44	0.56558 (11)	0.41789 (5)	0.49431 (11)	0.0258 (3)
B1	0.81698 (12)	0.27055 (6)	−0.18993 (12)	0.0267 (3)
B2	0.67398 (12)	0.26766 (6)	−0.22070 (11)	0.0241 (3)
B3	0.64289 (12)	0.22044 (6)	−0.14670 (12)	0.0244 (3)
B4	0.76566 (14)	0.19313 (6)	−0.06946 (12)	0.0279 (3)
B5	0.84362 (12)	0.23900 (6)	0.01495 (11)	0.0246 (3)
B6	0.87445 (11)	0.28651 (6)	−0.05933 (12)	0.0236 (3)
B7	0.75088 (12)	0.31360 (6)	−0.13680 (11)	0.0215 (3)
B8	0.64304 (11)	0.28275 (6)	−0.10971 (10)	0.0201 (3)
B9	0.69944 (12)	0.23639 (6)	−0.01608 (11)	0.0222 (3)
B10	0.76666 (10)	0.29471 (5)	−0.00781 (10)	0.0162 (2)
B11	0.36914 (12)	0.20502 (6)	−0.05926 (12)	0.0228 (3)
B12	0.23609 (12)	0.18860 (6)	−0.06331 (12)	0.0234 (3)
B13	0.14027 (11)	0.22585 (6)	−0.15496 (11)	0.0231 (3)
B14	0.21202 (12)	0.26605 (6)	−0.21025 (11)	0.0238 (3)
B15	0.29526 (12)	0.30483 (6)	−0.11260 (11)	0.0221 (3)
B16	0.39070 (11)	0.26741 (6)	−0.01958 (11)	0.0208 (3)
B17	0.31821 (11)	0.22730 (5)	0.03513 (11)	0.0198 (3)
B18	0.17675 (11)	0.24009 (5)	−0.02374 (11)	0.0193 (3)
B19	0.16218 (11)	0.28806 (6)	−0.11484 (11)	0.0206 (3)
B20	0.27214 (10)	0.28968 (5)	0.00406 (10)	0.0160 (2)
H1X	0.8580 (12)	0.2750 (6)	−0.2448 (12)	0.032 (4)*
H2X	0.6239 (12)	0.2718 (6)	−0.2989 (12)	0.030 (4)*
H3X	0.5742 (13)	0.1967 (6)	−0.1808 (13)	0.038 (5)*
H4X	0.7798 (12)	0.1543 (6)	−0.0584 (12)	0.036 (4)*
H5X	0.9079 (12)	0.2265 (6)	0.0857 (12)	0.030 (4)*
H6X	0.9525 (12)	0.3046 (6)	−0.0336 (12)	0.033 (4)*
H7X	0.7472 (11)	0.3518 (6)	−0.1578 (11)	0.028 (4)*
H8X	0.5659 (11)	0.3021 (5)	−0.1150 (11)	0.022 (4)*
H9X	0.6610 (11)	0.2233 (6)	0.0401 (11)	0.027 (4)*
H11X	0.4329 (11)	0.1785 (6)	−0.0585 (11)	0.026 (4)*
H12X	0.2193 (13)	0.1499 (6)	−0.0566 (12)	0.039 (5)*
H13X	0.0655 (12)	0.2102 (6)	−0.2046 (12)	0.031 (4)*
H14X	0.1897 (11)	0.2745 (5)	−0.2911 (11)	0.026 (4)*
H15X	0.3223 (12)	0.3398 (6)	−0.1329 (11)	0.028 (4)*
H16X	0.4741 (12)	0.2797 (6)	0.0143 (12)	0.033 (4)*
H17X	0.3546 (12)	0.2139 (6)	0.1164 (11)	0.029 (4)*
H18X	0.1184 (12)	0.2351 (6)	0.0184 (12)	0.030 (4)*
H19X	0.0949 (11)	0.3153 (6)	−0.1341 (11)	0.027 (4)*
H1	0.7538 (12)	0.1918 (6)	−0.2379 (12)	0.036 (4)*
H2	0.9255 (13)	0.2086 (7)	−0.1008 (13)	0.042 (5)*
H4	0.6116 (11)	0.3516 (5)	0.0389 (11)	0.021 (4)*
H5	0.6312 (12)	0.4128 (6)	0.1600 (12)	0.025 (4)*
H7	0.9619 (11)	0.3872 (6)	0.2760 (11)	0.023 (4)*
H8	0.9449 (11)	0.3278 (5)	0.1528 (11)	0.019 (4)*
H9A	0.6543 (11)	0.4553 (5)	0.2997 (11)	0.018 (3)*
H9B	0.7361 (12)	0.4983 (6)	0.3542 (12)	0.028 (4)*
H11	0.8060 (14)	0.5123 (6)	0.1576 (13)	0.039 (5)*
H12	0.7323 (14)	0.5641 (7)	0.0159 (14)	0.045 (5)*
H13	0.5513 (13)	0.5901 (6)	−0.0343 (13)	0.034 (4)*
H14	0.4381 (17)	0.5653 (7)	0.0618 (16)	0.059 (6)*
H15	0.5134 (13)	0.5139 (6)	0.2062 (13)	0.035 (4)*
H16A	0.9674 (11)	0.4625 (5)	0.3246 (11)	0.020 (4)*
H16B	0.9041 (12)	0.5000 (6)	0.3739 (12)	0.025 (4)*
H18	0.8217 (13)	0.4463 (6)	0.5087 (13)	0.034 (4)*
H19	0.8947 (14)	0.4055 (7)	0.6620 (14)	0.043 (5)*
H20	1.0707 (16)	0.3727 (8)	0.7129 (16)	0.061 (6)*
H21	1.1814 (17)	0.3786 (8)	0.6078 (16)	0.067 (6)*
H22	1.1078 (15)	0.4198 (7)	0.4462 (15)	0.050 (5)*
H23	0.2607 (12)	0.1850 (6)	−0.2226 (12)	0.028 (4)*
H24	0.3953 (12)	0.2530 (6)	−0.1860 (12)	0.028 (4)*
H26	0.4469 (11)	0.3260 (5)	0.1611 (11)	0.020 (4)*
H27	0.4639 (11)	0.3874 (5)	0.2778 (11)	0.019 (4)*
H29	0.1364 (12)	0.4140 (6)	0.1593 (11)	0.024 (4)*
H30	0.1154 (11)	0.3494 (5)	0.0421 (11)	0.022 (4)*
H31A	0.1579 (12)	0.4560 (6)	0.2987 (12)	0.027 (4)*
H31B	0.2407 (11)	0.5004 (6)	0.3487 (12)	0.025 (4)*
H33	0.0171 (13)	0.5149 (6)	0.2090 (13)	0.037 (5)*
H34	−0.0609 (16)	0.5670 (7)	0.0671 (15)	0.051 (5)*
H35	0.0450 (13)	0.5902 (6)	−0.0366 (13)	0.036 (5)*
H36	0.2273 (14)	0.5614 (6)	0.0073 (14)	0.040 (5)*
H37	0.3018 (14)	0.5112 (6)	0.1469 (13)	0.039 (5)*
H38A	0.4750 (11)	0.4635 (6)	0.3239 (11)	0.022 (4)*
H38B	0.4126 (11)	0.5004 (6)	0.3745 (11)	0.024 (4)*
H40	0.3188 (13)	0.4444 (6)	0.5003 (12)	0.031 (4)*
H41	0.3875 (14)	0.4054 (7)	0.6553 (14)	0.045 (5)*
H42	0.5671 (14)	0.3733 (7)	0.7151 (14)	0.047 (5)*
H43	0.6804 (14)	0.3819 (7)	0.6116 (13)	0.040 (5)*
H44	0.6132 (13)	0.4216 (6)	0.4507 (13)	0.034 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0218 (5)	0.0188 (5)	0.0181 (5)	0.0044 (4)	0.0019 (4)	−0.0056 (4)
N2	0.0224 (5)	0.0184 (5)	0.0160 (5)	0.0045 (4)	0.0013 (4)	−0.0040 (4)
C1	0.0259 (6)	0.0271 (7)	0.0219 (6)	−0.0025 (5)	0.0094 (5)	−0.0116 (5)
C2	0.0216 (6)	0.0330 (8)	0.0258 (7)	0.0032 (5)	0.0070 (5)	−0.0112 (6)
C3	0.0167 (5)	0.0158 (6)	0.0129 (5)	0.0002 (4)	0.0040 (4)	−0.0003 (4)
C4	0.0162 (5)	0.0160 (6)	0.0158 (5)	0.0000 (4)	0.0037 (4)	0.0002 (4)
C5	0.0169 (5)	0.0167 (6)	0.0169 (5)	0.0027 (4)	0.0049 (4)	−0.0003 (4)
C6	0.0198 (5)	0.0156 (6)	0.0123 (5)	0.0011 (4)	0.0037 (4)	0.0003 (4)
C7	0.0174 (5)	0.0184 (6)	0.0140 (5)	0.0011 (4)	0.0029 (4)	−0.0014 (4)
C8	0.0159 (5)	0.0183 (6)	0.0151 (5)	0.0017 (4)	0.0037 (4)	−0.0004 (4)
C9	0.0266 (6)	0.0218 (6)	0.0172 (6)	0.0073 (5)	0.0075 (5)	−0.0004 (5)
C10	0.0222 (5)	0.0156 (6)	0.0182 (6)	0.0017 (4)	0.0050 (4)	−0.0017 (5)
C11	0.0224 (6)	0.0281 (7)	0.0299 (7)	0.0034 (5)	0.0109 (5)	0.0053 (6)
C12	0.0297 (7)	0.0278 (7)	0.0319 (7)	−0.0003 (6)	0.0151 (6)	0.0070 (6)
C13	0.0302 (7)	0.0231 (7)	0.0261 (7)	−0.0007 (5)	0.0069 (5)	0.0079 (6)
C14	0.0231 (6)	0.0370 (9)	0.0375 (8)	0.0051 (6)	0.0081 (6)	0.0150 (7)
C15	0.0238 (6)	0.0313 (8)	0.0295 (7)	0.0047 (5)	0.0115 (5)	0.0092 (6)
C16	0.0248 (6)	0.0166 (6)	0.0161 (5)	−0.0012 (5)	0.0038 (5)	−0.0012 (5)
C17	0.0244 (6)	0.0165 (6)	0.0162 (5)	−0.0021 (5)	0.0035 (5)	−0.0035 (5)
C18	0.0268 (6)	0.0369 (8)	0.0203 (6)	−0.0060 (6)	0.0055 (5)	−0.0013 (6)
C19	0.0473 (9)	0.0419 (10)	0.0201 (7)	−0.0125 (7)	0.0106 (6)	0.0007 (6)
C20	0.0665 (11)	0.0335 (9)	0.0209 (7)	0.0075 (8)	0.0042 (7)	0.0065 (7)
C21	0.0522 (10)	0.0435 (10)	0.0262 (7)	0.0232 (8)	0.0051 (7)	0.0037 (7)
C22	0.0353 (7)	0.0334 (8)	0.0229 (7)	0.0122 (6)	0.0079 (6)	−0.0010 (6)
C23	0.0238 (6)	0.0220 (6)	0.0215 (6)	−0.0043 (5)	0.0099 (5)	−0.0083 (5)
C24	0.0225 (6)	0.0229 (6)	0.0220 (6)	−0.0044 (5)	0.0115 (5)	−0.0054 (5)
C25	0.0183 (5)	0.0157 (6)	0.0138 (5)	0.0000 (4)	0.0054 (4)	−0.0004 (4)
C26	0.0172 (5)	0.0191 (6)	0.0157 (5)	0.0014 (4)	0.0055 (4)	−0.0010 (5)
C27	0.0174 (5)	0.0182 (6)	0.0142 (5)	0.0000 (4)	0.0031 (4)	−0.0010 (4)
C28	0.0212 (5)	0.0143 (5)	0.0123 (5)	0.0015 (4)	0.0043 (4)	0.0011 (4)
C29	0.0175 (5)	0.0171 (6)	0.0171 (5)	0.0027 (4)	0.0051 (4)	0.0005 (4)
C30	0.0174 (5)	0.0164 (6)	0.0149 (5)	−0.0007 (4)	0.0041 (4)	−0.0007 (4)
C31	0.0291 (6)	0.0199 (6)	0.0160 (6)	0.0072 (5)	0.0072 (5)	−0.0004 (5)
C32	0.0219 (5)	0.0152 (6)	0.0169 (5)	0.0019 (4)	0.0050 (4)	−0.0004 (4)
C33	0.0251 (6)	0.0312 (8)	0.0303 (7)	0.0054 (5)	0.0138 (6)	0.0091 (6)
C34	0.0231 (6)	0.0385 (9)	0.0386 (8)	0.0086 (6)	0.0087 (6)	0.0157 (7)
C35	0.0271 (6)	0.0246 (7)	0.0274 (7)	0.0014 (5)	0.0047 (5)	0.0088 (6)
C36	0.0276 (6)	0.0262 (7)	0.0265 (7)	0.0006 (5)	0.0109 (5)	0.0071 (6)
C37	0.0210 (6)	0.0245 (7)	0.0259 (6)	0.0023 (5)	0.0078 (5)	0.0035 (5)
C38	0.0262 (6)	0.0160 (6)	0.0165 (5)	−0.0019 (5)	0.0032 (5)	−0.0026 (5)
C39	0.0221 (5)	0.0156 (6)	0.0160 (5)	−0.0024 (4)	0.0016 (4)	−0.0035 (4)
C40	0.0255 (6)	0.0254 (7)	0.0193 (6)	−0.0009 (5)	0.0052 (5)	0.0000 (5)
C41	0.0387 (8)	0.0306 (8)	0.0194 (6)	−0.0033 (6)	0.0077 (6)	0.0020 (6)
C42	0.0460 (9)	0.0274 (8)	0.0205 (7)	0.0012 (6)	−0.0015 (6)	0.0039 (6)
C43	0.0308 (7)	0.0274 (8)	0.0300 (7)	0.0067 (6)	−0.0029 (6)	−0.0005 (6)
C44	0.0241 (6)	0.0246 (7)	0.0254 (7)	0.0016 (5)	0.0041 (5)	−0.0035 (5)
B1	0.0263 (7)	0.0345 (9)	0.0227 (7)	−0.0052 (6)	0.0128 (6)	−0.0079 (6)
B2	0.0250 (7)	0.0307 (8)	0.0160 (6)	−0.0014 (6)	0.0061 (5)	−0.0045 (6)
B3	0.0242 (7)	0.0263 (8)	0.0229 (7)	−0.0064 (6)	0.0081 (6)	−0.0082 (6)
B4	0.0370 (8)	0.0205 (8)	0.0247 (7)	0.0018 (6)	0.0084 (6)	−0.0042 (6)
B5	0.0269 (7)	0.0243 (8)	0.0202 (7)	0.0056 (6)	0.0048 (6)	−0.0036 (6)
B6	0.0193 (6)	0.0296 (8)	0.0226 (7)	−0.0025 (6)	0.0077 (5)	−0.0082 (6)
B7	0.0249 (6)	0.0238 (7)	0.0163 (6)	−0.0028 (6)	0.0074 (5)	−0.0008 (5)
B8	0.0170 (6)	0.0257 (7)	0.0165 (6)	−0.0007 (5)	0.0042 (5)	−0.0051 (5)
B9	0.0277 (7)	0.0204 (7)	0.0202 (6)	−0.0037 (6)	0.0103 (6)	−0.0026 (6)
B10	0.0154 (5)	0.0173 (6)	0.0157 (6)	−0.0002 (5)	0.0050 (5)	−0.0020 (5)
B11	0.0217 (6)	0.0224 (7)	0.0250 (7)	0.0011 (5)	0.0089 (5)	−0.0039 (6)
B12	0.0291 (7)	0.0180 (7)	0.0252 (7)	−0.0028 (6)	0.0121 (6)	−0.0040 (6)
B13	0.0196 (6)	0.0295 (8)	0.0199 (6)	−0.0045 (6)	0.0062 (5)	−0.0078 (6)
B14	0.0279 (7)	0.0267 (8)	0.0165 (6)	0.0005 (6)	0.0069 (5)	−0.0023 (6)
B15	0.0301 (7)	0.0197 (7)	0.0195 (6)	−0.0017 (6)	0.0122 (6)	−0.0015 (6)
B16	0.0191 (6)	0.0245 (7)	0.0197 (6)	−0.0029 (5)	0.0076 (5)	−0.0064 (6)
B17	0.0201 (6)	0.0190 (7)	0.0196 (6)	0.0019 (5)	0.0058 (5)	−0.0003 (5)
B18	0.0190 (6)	0.0210 (7)	0.0188 (6)	−0.0029 (5)	0.0074 (5)	−0.0038 (5)
B19	0.0216 (6)	0.0238 (7)	0.0157 (6)	0.0035 (5)	0.0053 (5)	−0.0012 (5)
B20	0.0162 (5)	0.0168 (6)	0.0148 (6)	−0.0001 (5)	0.0050 (5)	−0.0017 (5)

Geometric parameters (Å, º)

N1—C6	1.3831 (15)	C33—C34	1.3875 (19)
N1—C9	1.4529 (15)	C33—H33	0.980 (17)
N1—C16	1.4536 (15)	C34—C35	1.377 (2)
N2—C28	1.3809 (15)	C34—H34	1.002 (19)
N2—C38	1.4525 (15)	C35—C36	1.3813 (19)
N2—C31	1.4533 (16)	C35—H35	0.990 (17)
C1—C2	1.6231 (18)	C36—C37	1.3903 (18)
C1—B2	1.687 (2)	C36—H36	0.959 (18)
C1—B3	1.690 (2)	C37—H37	0.957 (17)
C1—B1	1.711 (2)	C38—C39	1.5137 (17)
C1—B4	1.716 (2)	C38—H38A	1.025 (14)
C1—H1	0.968 (17)	C38—H38B	0.987 (16)
C2—B6	1.688 (2)	C39—C40	1.3893 (18)
C2—B5	1.695 (2)	C39—C44	1.3917 (17)
C2—B1	1.710 (2)	C40—C41	1.3899 (19)
C2—B4	1.722 (2)	C40—H40	1.007 (15)
C2—H2	0.957 (17)	C41—C42	1.384 (2)
C3—C8	1.3987 (15)	C41—H41	0.968 (18)
C3—C4	1.4026 (15)	C42—C43	1.377 (2)
C3—B10	1.5751 (17)	C42—H42	0.977 (19)
C4—C5	1.3851 (16)	C43—C44	1.392 (2)
C4—H4	0.999 (14)	C43—H43	0.984 (17)
C5—C6	1.4100 (16)	C44—H44	1.007 (17)
C5—H5	0.961 (15)	B1—B7	1.754 (2)
C6—C7	1.4078 (16)	B1—B2	1.767 (2)
C7—C8	1.3889 (16)	B1—B6	1.772 (2)
C7—H7	0.992 (14)	B1—H1X	1.074 (15)
C8—H8	1.004 (14)	B2—B8	1.769 (2)
C9—C10	1.5167 (17)	B2—B7	1.772 (2)
C9—H9A	0.998 (14)	B2—B3	1.773 (2)
C9—H9B	1.013 (16)	B2—H2X	1.072 (15)
C10—C11	1.3849 (18)	B3—B4	1.764 (2)
C10—C15	1.3915 (17)	B3—B8	1.767 (2)
C11—C12	1.3897 (19)	B3—B9	1.772 (2)
C11—H11	0.976 (17)	B3—H3X	1.076 (16)
C12—C13	1.3818 (19)	B4—B9	1.761 (2)
C12—H12	0.951 (19)	B4—B5	1.778 (2)
C13—C14	1.378 (2)	B4—H4X	1.073 (17)
C13—H13	0.977 (17)	B5—B6	1.780 (2)
C14—C15	1.3870 (19)	B5—B9	1.781 (2)
C14—H14	1.00 (2)	B5—B10	1.783 (2)
C15—H15	0.983 (17)	B5—H5X	1.111 (15)
C16—C17	1.5133 (17)	B6—B7	1.770 (2)
C16—H16A	1.005 (14)	B6—B10	1.7893 (19)
C16—H16B	0.994 (16)	B6—H6X	1.077 (15)
C17—C22	1.3852 (18)	B7—B8	1.779 (2)
C17—C18	1.3888 (19)	B7—B10	1.811 (2)
C18—C19	1.389 (2)	B7—H7X	1.073 (15)
C18—H18	0.992 (16)	B8—B9	1.783 (2)
C19—C20	1.379 (2)	B8—B10	1.7837 (18)
C19—H19	0.951 (18)	B8—H8X	1.114 (14)
C20—C21	1.381 (3)	B9—B10	1.794 (2)
C20—H20	0.95 (2)	B9—H9X	1.118 (15)
C21—C22	1.394 (2)	B11—B17	1.764 (2)
C21—H21	1.03 (2)	B11—B12	1.770 (2)
C22—H22	1.024 (19)	B11—B16	1.774 (2)
C23—C24	1.6165 (18)	B11—H11X	1.097 (14)
C23—B12	1.688 (2)	B12—B18	1.771 (2)
C23—B13	1.6905 (19)	B12—B13	1.773 (2)
C23—B14	1.713 (2)	B12—B17	1.773 (2)
C23—B11	1.722 (2)	B12—H12X	1.082 (17)
C23—H23	0.971 (16)	B13—B18	1.769 (2)
C24—B15	1.690 (2)	B13—B14	1.770 (2)
C24—B16	1.6937 (19)	B13—B19	1.771 (2)
C24—B11	1.714 (2)	B13—H13X	1.075 (15)
C24—B14	1.7177 (19)	B14—B19	1.765 (2)
C24—H24	0.988 (15)	B14—B15	1.774 (2)
C25—C26	1.3988 (15)	B14—H14X	1.088 (15)
C25—C30	1.4011 (16)	B15—B19	1.781 (2)
C25—B20	1.5723 (17)	B15—B16	1.782 (2)
C26—C27	1.3873 (16)	B15—B20	1.794 (2)
C26—H26	0.969 (14)	B15—H15X	1.082 (15)
C27—C28	1.4074 (16)	B16—B17	1.770 (2)
C27—H27	0.966 (14)	B16—B20	1.7866 (19)
C28—C29	1.4074 (16)	B16—H16X	1.081 (15)
C29—C30	1.3878 (16)	B17—B18	1.7815 (19)
C29—H29	0.964 (15)	B17—B20	1.800 (2)
C30—H30	1.016 (14)	B17—H17X	1.130 (15)
C31—C32	1.5168 (17)	B18—B19	1.782 (2)
C31—H31A	1.017 (15)	B18—B20	1.7838 (19)
C31—H31B	0.985 (16)	B18—H18X	1.111 (15)
C32—C37	1.3867 (18)	B19—B20	1.7906 (19)
C32—C33	1.3888 (17)	B19—H19X	1.109 (15)
C6—N1—C9	119.95 (10)	C1—B4—B5	103.63 (11)
C6—N1—C16	120.99 (10)	C2—B4—B5	57.90 (9)
C9—N1—C16	118.32 (10)	B9—B4—B5	60.42 (8)
C28—N2—C38	120.85 (10)	B3—B4—B5	108.02 (11)
C28—N2—C31	120.09 (10)	C1—B4—H4X	117.2 (9)
C38—N2—C31	118.89 (10)	C2—B4—H4X	116.8 (8)
C2—C1—B2	111.41 (11)	B9—B4—H4X	132.9 (8)
C2—C1—B3	111.34 (10)	B3—B4—H4X	125.3 (8)
B2—C1—B3	63.35 (9)	B5—B4—H4X	124.1 (9)
C2—C1—B1	61.64 (9)	C2—B5—B4	59.38 (9)
B2—C1—B1	62.64 (9)	C2—B5—B6	58.07 (9)
B3—C1—B1	115.29 (11)	B4—B5—B6	108.25 (11)
C2—C1—B4	62.01 (9)	C2—B5—B9	104.32 (10)
B2—C1—B4	115.32 (11)	B4—B5—B9	59.29 (9)
B3—C1—B4	62.38 (9)	B6—B5—B9	108.14 (10)
B1—C1—B4	115.66 (11)	C2—B5—B10	104.59 (11)
C2—C1—H1	116.0 (9)	B4—B5—B10	108.27 (10)
B2—C1—H1	122.4 (10)	B6—B5—B10	60.29 (8)
B3—C1—H1	121.7 (9)	B9—B5—B10	60.44 (8)
B1—C1—H1	116.0 (10)	C2—B5—H5X	116.8 (8)
B4—C1—H1	114.7 (10)	B4—B5—H5X	117.8 (8)
C1—C2—B6	111.71 (11)	B6—B5—H5X	119.1 (8)
C1—C2—B5	111.75 (10)	B9—B5—H5X	128.5 (8)
B6—C2—B5	63.48 (9)	B10—B5—H5X	128.9 (8)
C1—C2—B1	61.71 (9)	C2—B6—B7	104.38 (10)
B6—C2—B1	62.87 (9)	C2—B6—B1	59.16 (9)
B5—C2—B1	115.77 (11)	B7—B6—B1	59.35 (9)
C1—C2—B4	61.65 (9)	C2—B6—B5	58.45 (9)
B6—C2—B4	115.45 (10)	B7—B6—B5	108.64 (10)
B5—C2—B4	62.72 (9)	B1—B6—B5	108.56 (11)
B1—C2—B4	115.42 (10)	C2—B6—B10	104.59 (10)
C1—C2—H2	114.7 (10)	B7—B6—B10	61.17 (8)
B6—C2—H2	122.5 (10)	B1—B6—B10	108.78 (10)
B5—C2—H2	122.9 (10)	B5—B6—B10	59.94 (8)
B1—C2—H2	114.4 (10)	C2—B6—H6X	120.5 (8)
B4—C2—H2	115.4 (10)	B7—B6—H6X	125.3 (9)
C8—C3—C4	115.51 (10)	B1—B6—H6X	118.8 (8)
C8—C3—B10	122.41 (10)	B5—B6—H6X	120.5 (8)
C4—C3—B10	122.05 (10)	B10—B6—H6X	126.0 (8)
C5—C4—C3	122.67 (11)	B1—B7—B6	60.40 (9)
C5—C4—H4	117.1 (8)	B1—B7—B2	60.14 (9)
C3—C4—H4	120.3 (8)	B6—B7—B2	107.92 (11)
C4—C5—C6	121.14 (11)	B1—B7—B8	107.94 (11)
C4—C5—H5	120.0 (9)	B6—B7—B8	107.22 (11)
C6—C5—H5	118.8 (9)	B2—B7—B8	59.75 (8)
N1—C6—C7	122.21 (10)	B1—B7—B10	108.64 (11)
N1—C6—C5	121.11 (11)	B6—B7—B10	59.95 (8)
C7—C6—C5	116.68 (11)	B2—B7—B10	107.82 (10)
C8—C7—C6	120.81 (10)	B8—B7—B10	59.57 (7)
C8—C7—H7	117.5 (9)	B1—B7—H7X	120.8 (8)
C6—C7—H7	121.7 (9)	B6—B7—H7X	121.1 (8)
C7—C8—C3	122.97 (11)	B2—B7—H7X	122.4 (8)
C7—C8—H8	117.3 (8)	B8—B7—H7X	123.0 (8)
C3—C8—H8	119.7 (8)	B10—B7—H7X	121.5 (8)
N1—C9—C10	115.63 (10)	B3—B8—B2	60.19 (9)
N1—C9—H9A	109.0 (8)	B3—B8—B7	108.24 (10)
C10—C9—H9A	111.0 (8)	B2—B8—B7	59.92 (8)
N1—C9—H9B	104.8 (8)	B3—B8—B9	59.86 (9)
C10—C9—H9B	111.0 (9)	B2—B8—B9	108.44 (10)
H9A—C9—H9B	104.7 (12)	B7—B8—B9	108.98 (10)
C11—C10—C15	118.56 (12)	B3—B8—B10	108.59 (10)
C11—C10—C9	122.37 (11)	B2—B8—B10	109.17 (9)
C15—C10—C9	119.06 (11)	B7—B8—B10	61.10 (8)
C10—C11—C12	120.60 (12)	B9—B8—B10	60.37 (8)
C10—C11—H11	119.2 (10)	B3—B8—H8X	121.2 (7)
C12—C11—H11	120.2 (10)	B2—B8—H8X	120.9 (7)
C13—C12—C11	120.15 (13)	B7—B8—H8X	121.4 (7)
C13—C12—H12	120.3 (11)	B9—B8—H8X	121.5 (7)
C11—C12—H12	119.5 (11)	B10—B8—H8X	121.4 (7)
C14—C13—C12	119.87 (13)	B4—B9—B3	59.91 (9)
C14—C13—H13	121.4 (9)	B4—B9—B5	60.29 (9)
C12—C13—H13	118.7 (9)	B3—B9—B5	107.57 (10)
C13—C14—C15	119.91 (13)	B4—B9—B8	107.61 (10)
C13—C14—H14	120.3 (12)	B3—B9—B8	59.62 (8)
C15—C14—H14	119.8 (12)	B5—B9—B8	107.02 (10)
C14—C15—C10	120.90 (13)	B4—B9—B10	108.59 (10)
C14—C15—H15	119.9 (10)	B3—B9—B10	107.96 (10)
C10—C15—H15	119.2 (10)	B5—B9—B10	59.84 (8)
N1—C16—C17	114.38 (10)	B8—B9—B10	59.82 (8)
N1—C16—H16A	110.3 (8)	B4—B9—H9X	118.6 (8)
C17—C16—H16A	109.3 (8)	B3—B9—H9X	120.6 (8)
N1—C16—H16B	105.6 (8)	B5—B9—H9X	121.6 (7)
C17—C16—H16B	110.6 (9)	B8—B9—H9X	124.3 (8)
H16A—C16—H16B	106.3 (12)	B10—B9—H9X	124.0 (8)
C22—C17—C18	118.44 (13)	C3—B10—B5	121.91 (10)
C22—C17—C16	120.78 (12)	C3—B10—B8	123.76 (10)
C18—C17—C16	120.77 (11)	B5—B10—B8	106.91 (10)
C19—C18—C17	120.81 (14)	C3—B10—B6	121.06 (10)
C19—C18—H18	116.9 (10)	B5—B10—B6	59.77 (9)
C17—C18—H18	122.3 (10)	B8—B10—B6	106.18 (9)
C20—C19—C18	120.15 (15)	C3—B10—B9	123.34 (10)
C20—C19—H19	120.3 (11)	B5—B10—B9	59.72 (8)
C18—C19—H19	119.6 (11)	B8—B10—B9	59.81 (8)
C19—C20—C21	119.86 (15)	B6—B10—B9	107.16 (10)
C19—C20—H20	120.3 (12)	C3—B10—B7	121.93 (11)
C21—C20—H20	119.8 (12)	B5—B10—B7	106.70 (10)
C20—C21—C22	119.78 (15)	B8—B10—B7	59.33 (8)
C20—C21—H21	120.5 (12)	B6—B10—B7	58.88 (8)
C22—C21—H21	119.7 (12)	B9—B10—B7	107.13 (9)
C17—C22—C21	120.96 (15)	C24—B11—C23	56.13 (8)
C17—C22—H22	119.6 (11)	C24—B11—B17	103.81 (10)
C21—C22—H22	119.4 (11)	C23—B11—B17	103.82 (10)
C24—C23—B12	111.31 (10)	C24—B11—B12	103.06 (10)
C24—C23—B13	111.54 (10)	C23—B11—B12	57.78 (8)
B12—C23—B13	63.30 (9)	B17—B11—B12	60.23 (8)
C24—C23—B14	62.04 (8)	C24—B11—B16	58.06 (8)
B12—C23—B14	115.49 (10)	C23—B11—B16	103.31 (10)
B13—C23—B14	62.67 (9)	B17—B11—B16	60.05 (8)
C24—C23—B11	61.69 (8)	B12—B11—B16	107.56 (10)
B12—C23—B11	62.56 (9)	C24—B11—H11X	117.1 (8)
B13—C23—B11	115.38 (10)	C23—B11—H11X	116.4 (8)
B14—C23—B11	115.88 (10)	B17—B11—H11X	133.6 (8)
C24—C23—H23	116.5 (9)	B12—B11—H11X	124.3 (8)
B12—C23—H23	121.2 (9)	B16—B11—H11X	125.7 (8)
B13—C23—H23	122.1 (9)	C23—B12—B11	59.66 (8)
B14—C23—H23	116.0 (9)	C23—B12—B18	104.29 (11)
B11—C23—H23	114.7 (9)	B11—B12—B18	108.33 (10)
C23—C24—B15	111.86 (10)	C23—B12—B13	58.43 (8)
C23—C24—B16	111.84 (10)	B11—B12—B13	108.97 (11)
B15—C24—B16	63.56 (9)	B18—B12—B13	59.89 (8)
C23—C24—B11	62.17 (8)	C23—B12—B17	104.83 (10)
B15—C24—B11	116.04 (10)	B11—B12—B17	59.69 (8)
B16—C24—B11	62.75 (9)	B18—B12—B17	60.35 (8)
C23—C24—B14	61.73 (8)	B13—B12—B17	108.40 (11)
B15—C24—B14	62.72 (9)	C23—B12—H12X	118.6 (9)
B16—C24—B14	115.56 (10)	B11—B12—H12X	117.7 (8)
B11—C24—B14	116.02 (10)	B18—B12—H12X	128.1 (8)
C23—C24—H24	115.6 (9)	B13—B12—H12X	120.1 (9)
B15—C24—H24	122.0 (9)	B17—B12—H12X	126.5 (9)
B16—C24—H24	121.8 (9)	C23—B13—B18	104.26 (10)
B11—C24—H24	114.5 (9)	C23—B13—B14	59.27 (8)
B14—C24—H24	115.5 (9)	B18—B13—B14	108.36 (10)
C26—C25—C30	115.45 (11)	C23—B13—B19	104.66 (10)
C26—C25—B20	122.01 (10)	B18—B13—B19	60.46 (8)
C30—C25—B20	122.50 (10)	B14—B13—B19	59.77 (9)
C27—C26—C25	123.06 (11)	C23—B13—B12	58.27 (8)
C27—C26—H26	117.3 (9)	B18—B13—B12	60.01 (8)
C25—C26—H26	119.7 (8)	B14—B13—B12	108.53 (10)
C26—C27—C28	120.74 (11)	B19—B13—B12	108.45 (10)
C26—C27—H27	118.1 (9)	C23—B13—H13X	118.4 (8)
C28—C27—H27	121.1 (9)	B18—B13—H13X	128.5 (8)
N2—C28—C27	121.73 (10)	B14—B13—H13X	117.3 (8)
N2—C28—C29	121.39 (11)	B19—B13—H13X	126.4 (8)
C27—C28—C29	116.88 (11)	B12—B13—H13X	120.4 (8)
C30—C29—C28	120.98 (11)	C23—B14—C24	56.23 (8)
C30—C29—H29	120.8 (9)	C23—B14—B19	104.03 (10)
C28—C29—H29	118.2 (9)	C24—B14—B19	103.81 (10)
C29—C30—C25	122.75 (11)	C23—B14—B13	58.05 (8)
C29—C30—H30	117.2 (8)	C24—B14—B13	103.26 (10)
C25—C30—H30	120.0 (8)	B19—B14—B13	60.16 (9)
N2—C31—C32	115.53 (10)	C23—B14—B15	103.58 (10)
N2—C31—H31A	109.9 (9)	C24—B14—B15	57.88 (8)
C32—C31—H31A	109.3 (9)	B19—B14—B15	60.44 (8)
N2—C31—H31B	105.6 (8)	B13—B14—B15	108.00 (10)
C32—C31—H31B	108.9 (9)	C23—B14—H14X	118.4 (8)
H31A—C31—H31B	107.2 (12)	C24—B14—H14X	117.7 (8)
C37—C32—C33	118.65 (12)	B19—B14—H14X	131.9 (8)
C37—C32—C31	122.31 (11)	B13—B14—H14X	125.5 (8)
C33—C32—C31	119.02 (11)	B15—B14—H14X	123.5 (8)
C34—C33—C32	120.78 (13)	C24—B15—B14	59.40 (8)
C34—C33—H33	119.5 (10)	C24—B15—B19	104.26 (10)
C32—C33—H33	119.7 (10)	B14—B15—B19	59.53 (8)
C35—C34—C33	120.01 (13)	C24—B15—B16	58.31 (8)
C35—C34—H34	120.4 (11)	B14—B15—B16	108.51 (11)
C33—C34—H34	119.6 (11)	B19—B15—B16	107.76 (10)
C34—C35—C36	119.92 (13)	C24—B15—B20	104.35 (10)
C34—C35—H35	120.6 (9)	B14—B15—B20	108.23 (10)
C36—C35—H35	119.5 (9)	B19—B15—B20	60.11 (8)
C35—C36—C37	120.03 (13)	B16—B15—B20	59.94 (8)
C35—C36—H36	121.9 (10)	C24—B15—H15X	118.4 (8)
C37—C36—H36	118.0 (10)	B14—B15—H15X	119.3 (8)
C32—C37—C36	120.59 (12)	B19—B15—H15X	128.2 (8)
C32—C37—H37	120.4 (11)	B16—B15—H15X	118.8 (8)
C36—C37—H37	119.0 (11)	B20—B15—H15X	127.2 (8)
N2—C38—C39	114.61 (10)	C24—B16—B17	104.38 (10)
N2—C38—H38A	111.0 (8)	C24—B16—B11	59.19 (8)
C39—C38—H38A	109.3 (8)	B17—B16—B11	59.67 (8)
N2—C38—H38B	107.2 (8)	C24—B16—B15	58.12 (8)
C39—C38—H38B	109.3 (9)	B17—B16—B15	108.69 (10)
H38A—C38—H38B	104.8 (12)	B11—B16—B15	108.57 (10)
C40—C39—C44	118.51 (12)	C24—B16—B20	104.53 (9)
C40—C39—C38	120.39 (11)	B17—B16—B20	60.81 (8)
C44—C39—C38	121.07 (12)	B11—B16—B20	108.88 (10)
C39—C40—C41	120.96 (13)	B15—B16—B20	60.36 (8)
C39—C40—H40	122.3 (9)	C24—B16—H16X	118.1 (8)
C41—C40—H40	116.7 (9)	B17—B16—H16X	127.1 (8)
C42—C41—C40	119.90 (14)	B11—B16—H16X	117.5 (8)
C42—C41—H41	122.1 (11)	B15—B16—H16X	119.7 (8)
C40—C41—H41	118.0 (11)	B20—B16—H16X	128.1 (8)
C43—C42—C41	119.77 (14)	B11—B17—B16	60.27 (8)
C43—C42—H42	121.5 (10)	B11—B17—B12	60.08 (8)
C41—C42—H42	118.8 (10)	B16—B17—B12	107.61 (10)
C42—C43—C44	120.38 (14)	B11—B17—B18	108.17 (10)
C42—C43—H43	120.8 (10)	B16—B17—B18	107.43 (10)
C44—C43—H43	118.8 (10)	B12—B17—B18	59.76 (8)
C39—C44—C43	120.48 (14)	B11—B17—B20	108.75 (10)
C39—C44—H44	119.2 (10)	B16—B17—B20	60.05 (8)
C43—C44—H44	120.3 (10)	B12—B17—B20	107.77 (10)
C2—B1—C1	56.65 (8)	B18—B17—B20	59.74 (8)
C2—B1—B7	104.16 (10)	B11—B17—H17X	119.9 (8)
C1—B1—B7	104.31 (10)	B16—B17—H17X	121.5 (8)
C2—B1—B2	103.74 (11)	B12—B17—H17X	121.7 (8)
C1—B1—B2	58.01 (9)	B18—B17—H17X	123.2 (7)
B7—B1—B2	60.43 (9)	B20—B17—H17X	122.5 (8)
C2—B1—B6	57.97 (9)	B13—B18—B12	60.10 (9)
C1—B1—B6	103.77 (11)	B13—B18—B17	108.20 (10)
B7—B1—B6	60.25 (8)	B12—B18—B17	59.89 (8)
B2—B1—B6	108.02 (10)	B13—B18—B19	59.84 (8)
C2—B1—H1X	118.5 (8)	B12—B18—B19	108.04 (10)
C1—B1—H1X	118.6 (9)	B17—B18—B19	108.53 (10)
B7—B1—H1X	130.9 (9)	B13—B18—B20	108.45 (10)
B2—B1—H1X	124.5 (8)	B12—B18—B20	108.60 (10)
B6—B1—H1X	124.1 (8)	B17—B18—B20	60.65 (8)
C1—B2—B1	59.35 (9)	B19—B18—B20	60.28 (8)
C1—B2—B8	104.12 (11)	B13—B18—H18X	121.5 (8)
B1—B2—B8	107.84 (10)	B12—B18—H18X	120.8 (8)
C1—B2—B7	104.55 (10)	B17—B18—H18X	121.1 (8)
B1—B2—B7	59.42 (8)	B19—B18—H18X	122.4 (8)
B8—B2—B7	60.34 (8)	B20—B18—H18X	121.8 (8)
C1—B2—B3	58.40 (9)	B14—B19—B13	60.07 (9)
B1—B2—B3	108.50 (11)	B14—B19—B15	60.03 (8)
B8—B2—B3	59.87 (9)	B13—B19—B15	107.60 (10)
B7—B2—B3	108.32 (10)	B14—B19—B18	107.98 (10)
C1—B2—H2X	117.7 (8)	B13—B19—B18	59.70 (8)
B1—B2—H2X	118.4 (8)	B15—B19—B18	107.58 (10)
B8—B2—H2X	128.6 (8)	B14—B19—B20	108.79 (10)
B7—B2—H2X	127.9 (8)	B13—B19—B20	108.03 (10)
B3—B2—H2X	119.1 (8)	B15—B19—B20	60.31 (8)
C1—B3—B4	59.55 (9)	B18—B19—B20	59.90 (8)
C1—B3—B8	104.06 (10)	B14—B19—H19X	120.2 (8)
B4—B3—B8	108.17 (10)	B13—B19—H19X	121.9 (8)
C1—B3—B9	104.97 (10)	B15—B19—H19X	121.2 (8)
B4—B3—B9	59.73 (9)	B18—B19—H19X	123.2 (8)
B8—B3—B9	60.52 (8)	B20—B19—H19X	122.0 (8)
C1—B3—B2	58.25 (9)	C25—B20—B18	124.41 (10)
B4—B3—B2	108.77 (11)	C25—B20—B16	120.92 (10)
B8—B3—B2	59.94 (9)	B18—B20—B16	106.62 (10)
B9—B3—B2	108.76 (10)	C25—B20—B19	122.50 (10)
C1—B3—H3X	118.2 (9)	B18—B20—B19	59.82 (8)
B4—B3—H3X	117.8 (9)	B16—B20—B19	107.14 (9)
B8—B3—H3X	128.5 (9)	C25—B20—B15	120.63 (10)
B9—B3—H3X	126.8 (9)	B18—B20—B15	106.94 (9)
B2—B3—H3X	119.6 (9)	B16—B20—B15	59.70 (8)
C1—B4—C2	56.34 (8)	B19—B20—B15	59.58 (8)
C1—B4—B9	104.33 (11)	C25—B20—B17	123.05 (10)
C2—B4—B9	104.06 (11)	B18—B20—B17	59.61 (8)
C1—B4—B3	58.07 (9)	B16—B20—B17	59.15 (8)
C2—B4—B3	103.42 (11)	B19—B20—B17	107.35 (10)
B9—B4—B3	60.36 (9)	B15—B20—B17	106.86 (10)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···C3^i	0.968 (17)	2.742 (17)	3.6196 (17)	151.0 (13)
C1—H1···C4^i	0.968 (17)	2.676 (17)	3.5889 (17)	157.3 (12)
C1—H1···C5^i	0.968 (17)	2.740 (17)	3.6322 (18)	153.4 (12)
C1—H1···C6^i	0.968 (17)	2.860 (17)	3.7008 (18)	145.8 (13)
C1—H1···C7^i	0.968 (17)	2.797 (17)	3.6112 (18)	142.2 (12)
C1—H1···C8^i	0.968 (17)	2.745 (16)	3.5809 (18)	144.9 (12)
C23—H23···C25^i	0.971 (16)	2.780 (16)	3.6436 (17)	148.4 (12)
C23—H23···C26^i	0.971 (16)	2.741 (15)	3.5682 (17)	143.4 (11)
C23—H23···C27^i	0.971 (16)	2.724 (15)	3.5432 (18)	142.3 (11)
C23—H23···C28^i	0.971 (16)	2.749 (16)	3.6050 (18)	147.3 (12)
C23—H23···C29^i	0.971 (16)	2.681 (16)	3.5857 (18)	155.0 (12)
C23—H23···C30^i	0.971 (16)	2.690 (16)	3.5996 (17)	156.0 (12)
C16—H16B···C22^ii	0.994 (16)	2.869 (16)	3.769 (2)	151.0 (12)
C38—H38B···C44^iii	0.987 (16)	2.825 (16)	3.7325 (19)	153.3 (12)

Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) −x+2, −y+1, −z+1; (iii) −x+1, −y+1, −z+1.