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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205698902201043X/jq2023sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205698902201043X/jq2023Isup2.hkl
Contains datablock I

mol

MDL mol file https://doi.org/10.1107/S205698902201043X/jq2023Isup3.mol
Supplementary material

CCDC reference: 2216569

Computing details top

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) top
Crystal data top
C22H29B10NF(000) = 1744
Mr = 415.56Dx = 1.192 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 13.0128 (2) ÅCell parameters from 15129 reflections
b = 27.1423 (4) Åθ = 2.7–31.7°
c = 13.9114 (3) ŵ = 0.06 mm1
β = 109.485 (2)°T = 130 K
V = 4632.07 (15) Å3Prism, clear colourless
Z = 80.40 × 0.35 × 0.25 mm
Data collection top
Xcalibur, Sapphire3, Gemini
diffractometer
15117 independent reflections
Radiation source: fine-focus sealed X-ray tube9789 reflections with I > 2σ(I)
Detector resolution: 16.3560 pixels mm-1Rint = 0.054
ω scansθmax = 32.0°, θmin = 2.2°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2020)
h = 1818
Tmin = 0.997, Tmax = 1.000k = 3939
76840 measured reflectionsl = 2019
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.056Hydrogen site location: difference Fourier map
wR(F2) = 0.160All H-atom parameters refined
S = 1.02 w = 1/[σ2(Fo2) + (0.0768P)2 + 0.5669P]
where P = (Fo2 + 2Fc2)/3
15117 reflections(Δ/σ)max = 0.001
827 parametersΔρmax = 0.36 e Å3
0 restraintsΔρmin = 0.25 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
N10.80689 (8)0.44759 (4)0.29624 (8)0.0207 (2)
N20.31192 (8)0.44924 (4)0.29350 (8)0.0202 (2)
C10.75073 (11)0.21628 (5)0.18817 (10)0.0246 (3)
C20.86438 (11)0.22701 (6)0.09675 (11)0.0270 (3)
C30.77687 (9)0.33326 (4)0.07952 (8)0.0154 (2)
C40.68627 (9)0.35885 (4)0.08718 (9)0.0164 (2)
C50.69507 (9)0.39534 (4)0.15909 (9)0.0170 (2)
C60.79726 (9)0.40888 (4)0.22913 (8)0.0163 (2)
C70.88796 (9)0.38137 (4)0.22642 (9)0.0172 (2)
C80.87696 (9)0.34536 (4)0.15272 (9)0.0168 (2)
C90.71200 (11)0.47718 (5)0.29057 (10)0.0219 (3)
C100.66716 (10)0.50871 (4)0.19573 (9)0.0191 (2)
C110.73030 (11)0.52328 (5)0.13796 (11)0.0262 (3)
C120.68691 (11)0.55325 (5)0.05303 (12)0.0286 (3)
C130.58003 (11)0.56903 (5)0.02561 (11)0.0271 (3)
C140.51617 (11)0.55469 (6)0.08218 (12)0.0330 (3)
C150.55940 (11)0.52455 (6)0.16659 (11)0.0275 (3)
C160.91324 (10)0.46443 (5)0.36173 (9)0.0199 (2)
C170.95759 (10)0.43697 (5)0.46178 (9)0.0199 (2)
C180.89638 (11)0.43253 (6)0.52622 (10)0.0286 (3)
C190.93807 (14)0.40840 (6)0.61920 (11)0.0366 (4)
C201.04145 (16)0.38851 (6)0.64884 (12)0.0429 (4)
C211.10342 (15)0.39246 (7)0.58564 (12)0.0426 (4)
C221.06112 (12)0.41662 (6)0.49229 (11)0.0310 (3)
C230.25860 (10)0.20807 (5)0.16977 (10)0.0218 (3)
C240.34621 (10)0.25254 (5)0.14500 (10)0.0214 (3)
C250.28131 (9)0.33029 (4)0.08712 (9)0.0159 (2)
C260.38140 (9)0.34356 (5)0.15898 (9)0.0173 (2)
C270.39249 (9)0.38135 (5)0.22885 (9)0.0172 (2)
C280.30168 (9)0.40946 (4)0.22909 (8)0.0163 (2)
C290.19968 (9)0.39532 (5)0.16005 (9)0.0174 (2)
C300.19095 (9)0.35701 (4)0.09171 (9)0.0165 (2)
C310.21668 (11)0.47828 (5)0.28924 (10)0.0217 (3)
C320.16852 (10)0.50898 (4)0.19360 (9)0.0184 (2)
C330.06146 (11)0.52514 (6)0.16785 (11)0.0277 (3)
C340.01589 (11)0.55504 (6)0.08342 (12)0.0338 (3)
C350.07650 (11)0.56851 (5)0.02323 (11)0.0275 (3)
C360.18253 (11)0.55209 (5)0.04685 (11)0.0263 (3)
C370.22841 (10)0.52246 (5)0.13193 (10)0.0238 (3)
C380.41834 (10)0.46511 (5)0.36040 (9)0.0206 (2)
C390.46056 (10)0.43727 (4)0.46019 (9)0.0191 (2)
C400.39592 (11)0.43183 (5)0.52134 (10)0.0240 (3)
C410.43545 (13)0.40825 (6)0.61522 (11)0.0301 (3)
C420.54040 (13)0.38950 (6)0.64855 (11)0.0344 (3)
C430.60498 (12)0.39415 (6)0.58822 (12)0.0327 (3)
C440.56558 (11)0.41789 (5)0.49431 (11)0.0258 (3)
B10.81698 (12)0.27055 (6)0.18993 (12)0.0267 (3)
B20.67398 (12)0.26766 (6)0.22070 (11)0.0241 (3)
B30.64289 (12)0.22044 (6)0.14670 (12)0.0244 (3)
B40.76566 (14)0.19313 (6)0.06946 (12)0.0279 (3)
B50.84362 (12)0.23900 (6)0.01495 (11)0.0246 (3)
B60.87445 (11)0.28651 (6)0.05933 (12)0.0236 (3)
B70.75088 (12)0.31360 (6)0.13680 (11)0.0215 (3)
B80.64304 (11)0.28275 (6)0.10971 (10)0.0201 (3)
B90.69944 (12)0.23639 (6)0.01608 (11)0.0222 (3)
B100.76666 (10)0.29471 (5)0.00781 (10)0.0162 (2)
B110.36914 (12)0.20502 (6)0.05926 (12)0.0228 (3)
B120.23609 (12)0.18860 (6)0.06331 (12)0.0234 (3)
B130.14027 (11)0.22585 (6)0.15496 (11)0.0231 (3)
B140.21202 (12)0.26605 (6)0.21025 (11)0.0238 (3)
B150.29526 (12)0.30483 (6)0.11260 (11)0.0221 (3)
B160.39070 (11)0.26741 (6)0.01958 (11)0.0208 (3)
B170.31821 (11)0.22730 (5)0.03513 (11)0.0198 (3)
B180.17675 (11)0.24009 (5)0.02374 (11)0.0193 (3)
B190.16218 (11)0.28806 (6)0.11484 (11)0.0206 (3)
B200.27214 (10)0.28968 (5)0.00406 (10)0.0160 (2)
H1X0.8580 (12)0.2750 (6)0.2448 (12)0.032 (4)*
H2X0.6239 (12)0.2718 (6)0.2989 (12)0.030 (4)*
H3X0.5742 (13)0.1967 (6)0.1808 (13)0.038 (5)*
H4X0.7798 (12)0.1543 (6)0.0584 (12)0.036 (4)*
H5X0.9079 (12)0.2265 (6)0.0857 (12)0.030 (4)*
H6X0.9525 (12)0.3046 (6)0.0336 (12)0.033 (4)*
H7X0.7472 (11)0.3518 (6)0.1578 (11)0.028 (4)*
H8X0.5659 (11)0.3021 (5)0.1150 (11)0.022 (4)*
H9X0.6610 (11)0.2233 (6)0.0401 (11)0.027 (4)*
H11X0.4329 (11)0.1785 (6)0.0585 (11)0.026 (4)*
H12X0.2193 (13)0.1499 (6)0.0566 (12)0.039 (5)*
H13X0.0655 (12)0.2102 (6)0.2046 (12)0.031 (4)*
H14X0.1897 (11)0.2745 (5)0.2911 (11)0.026 (4)*
H15X0.3223 (12)0.3398 (6)0.1329 (11)0.028 (4)*
H16X0.4741 (12)0.2797 (6)0.0143 (12)0.033 (4)*
H17X0.3546 (12)0.2139 (6)0.1164 (11)0.029 (4)*
H18X0.1184 (12)0.2351 (6)0.0184 (12)0.030 (4)*
H19X0.0949 (11)0.3153 (6)0.1341 (11)0.027 (4)*
H10.7538 (12)0.1918 (6)0.2379 (12)0.036 (4)*
H20.9255 (13)0.2086 (7)0.1008 (13)0.042 (5)*
H40.6116 (11)0.3516 (5)0.0389 (11)0.021 (4)*
H50.6312 (12)0.4128 (6)0.1600 (12)0.025 (4)*
H70.9619 (11)0.3872 (6)0.2760 (11)0.023 (4)*
H80.9449 (11)0.3278 (5)0.1528 (11)0.019 (4)*
H9A0.6543 (11)0.4553 (5)0.2997 (11)0.018 (3)*
H9B0.7361 (12)0.4983 (6)0.3542 (12)0.028 (4)*
H110.8060 (14)0.5123 (6)0.1576 (13)0.039 (5)*
H120.7323 (14)0.5641 (7)0.0159 (14)0.045 (5)*
H130.5513 (13)0.5901 (6)0.0343 (13)0.034 (4)*
H140.4381 (17)0.5653 (7)0.0618 (16)0.059 (6)*
H150.5134 (13)0.5139 (6)0.2062 (13)0.035 (4)*
H16A0.9674 (11)0.4625 (5)0.3246 (11)0.020 (4)*
H16B0.9041 (12)0.5000 (6)0.3739 (12)0.025 (4)*
H180.8217 (13)0.4463 (6)0.5087 (13)0.034 (4)*
H190.8947 (14)0.4055 (7)0.6620 (14)0.043 (5)*
H201.0707 (16)0.3727 (8)0.7129 (16)0.061 (6)*
H211.1814 (17)0.3786 (8)0.6078 (16)0.067 (6)*
H221.1078 (15)0.4198 (7)0.4462 (15)0.050 (5)*
H230.2607 (12)0.1850 (6)0.2226 (12)0.028 (4)*
H240.3953 (12)0.2530 (6)0.1860 (12)0.028 (4)*
H260.4469 (11)0.3260 (5)0.1611 (11)0.020 (4)*
H270.4639 (11)0.3874 (5)0.2778 (11)0.019 (4)*
H290.1364 (12)0.4140 (6)0.1593 (11)0.024 (4)*
H300.1154 (11)0.3494 (5)0.0421 (11)0.022 (4)*
H31A0.1579 (12)0.4560 (6)0.2987 (12)0.027 (4)*
H31B0.2407 (11)0.5004 (6)0.3487 (12)0.025 (4)*
H330.0171 (13)0.5149 (6)0.2090 (13)0.037 (5)*
H340.0609 (16)0.5670 (7)0.0671 (15)0.051 (5)*
H350.0450 (13)0.5902 (6)0.0366 (13)0.036 (5)*
H360.2273 (14)0.5614 (6)0.0073 (14)0.040 (5)*
H370.3018 (14)0.5112 (6)0.1469 (13)0.039 (5)*
H38A0.4750 (11)0.4635 (6)0.3239 (11)0.022 (4)*
H38B0.4126 (11)0.5004 (6)0.3745 (11)0.024 (4)*
H400.3188 (13)0.4444 (6)0.5003 (12)0.031 (4)*
H410.3875 (14)0.4054 (7)0.6553 (14)0.045 (5)*
H420.5671 (14)0.3733 (7)0.7151 (14)0.047 (5)*
H430.6804 (14)0.3819 (7)0.6116 (13)0.040 (5)*
H440.6132 (13)0.4216 (6)0.4507 (13)0.034 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0218 (5)0.0188 (5)0.0181 (5)0.0044 (4)0.0019 (4)0.0056 (4)
N20.0224 (5)0.0184 (5)0.0160 (5)0.0045 (4)0.0013 (4)0.0040 (4)
C10.0259 (6)0.0271 (7)0.0219 (6)0.0025 (5)0.0094 (5)0.0116 (5)
C20.0216 (6)0.0330 (8)0.0258 (7)0.0032 (5)0.0070 (5)0.0112 (6)
C30.0167 (5)0.0158 (6)0.0129 (5)0.0002 (4)0.0040 (4)0.0003 (4)
C40.0162 (5)0.0160 (6)0.0158 (5)0.0000 (4)0.0037 (4)0.0002 (4)
C50.0169 (5)0.0167 (6)0.0169 (5)0.0027 (4)0.0049 (4)0.0003 (4)
C60.0198 (5)0.0156 (6)0.0123 (5)0.0011 (4)0.0037 (4)0.0003 (4)
C70.0174 (5)0.0184 (6)0.0140 (5)0.0011 (4)0.0029 (4)0.0014 (4)
C80.0159 (5)0.0183 (6)0.0151 (5)0.0017 (4)0.0037 (4)0.0004 (4)
C90.0266 (6)0.0218 (6)0.0172 (6)0.0073 (5)0.0075 (5)0.0004 (5)
C100.0222 (5)0.0156 (6)0.0182 (6)0.0017 (4)0.0050 (4)0.0017 (5)
C110.0224 (6)0.0281 (7)0.0299 (7)0.0034 (5)0.0109 (5)0.0053 (6)
C120.0297 (7)0.0278 (7)0.0319 (7)0.0003 (6)0.0151 (6)0.0070 (6)
C130.0302 (7)0.0231 (7)0.0261 (7)0.0007 (5)0.0069 (5)0.0079 (6)
C140.0231 (6)0.0370 (9)0.0375 (8)0.0051 (6)0.0081 (6)0.0150 (7)
C150.0238 (6)0.0313 (8)0.0295 (7)0.0047 (5)0.0115 (5)0.0092 (6)
C160.0248 (6)0.0166 (6)0.0161 (5)0.0012 (5)0.0038 (5)0.0012 (5)
C170.0244 (6)0.0165 (6)0.0162 (5)0.0021 (5)0.0035 (5)0.0035 (5)
C180.0268 (6)0.0369 (8)0.0203 (6)0.0060 (6)0.0055 (5)0.0013 (6)
C190.0473 (9)0.0419 (10)0.0201 (7)0.0125 (7)0.0106 (6)0.0007 (6)
C200.0665 (11)0.0335 (9)0.0209 (7)0.0075 (8)0.0042 (7)0.0065 (7)
C210.0522 (10)0.0435 (10)0.0262 (7)0.0232 (8)0.0051 (7)0.0037 (7)
C220.0353 (7)0.0334 (8)0.0229 (7)0.0122 (6)0.0079 (6)0.0010 (6)
C230.0238 (6)0.0220 (6)0.0215 (6)0.0043 (5)0.0099 (5)0.0083 (5)
C240.0225 (6)0.0229 (6)0.0220 (6)0.0044 (5)0.0115 (5)0.0054 (5)
C250.0183 (5)0.0157 (6)0.0138 (5)0.0000 (4)0.0054 (4)0.0004 (4)
C260.0172 (5)0.0191 (6)0.0157 (5)0.0014 (4)0.0055 (4)0.0010 (5)
C270.0174 (5)0.0182 (6)0.0142 (5)0.0000 (4)0.0031 (4)0.0010 (4)
C280.0212 (5)0.0143 (5)0.0123 (5)0.0015 (4)0.0043 (4)0.0011 (4)
C290.0175 (5)0.0171 (6)0.0171 (5)0.0027 (4)0.0051 (4)0.0005 (4)
C300.0174 (5)0.0164 (6)0.0149 (5)0.0007 (4)0.0041 (4)0.0007 (4)
C310.0291 (6)0.0199 (6)0.0160 (6)0.0072 (5)0.0072 (5)0.0004 (5)
C320.0219 (5)0.0152 (6)0.0169 (5)0.0019 (4)0.0050 (4)0.0004 (4)
C330.0251 (6)0.0312 (8)0.0303 (7)0.0054 (5)0.0138 (6)0.0091 (6)
C340.0231 (6)0.0385 (9)0.0386 (8)0.0086 (6)0.0087 (6)0.0157 (7)
C350.0271 (6)0.0246 (7)0.0274 (7)0.0014 (5)0.0047 (5)0.0088 (6)
C360.0276 (6)0.0262 (7)0.0265 (7)0.0006 (5)0.0109 (5)0.0071 (6)
C370.0210 (6)0.0245 (7)0.0259 (6)0.0023 (5)0.0078 (5)0.0035 (5)
C380.0262 (6)0.0160 (6)0.0165 (5)0.0019 (5)0.0032 (5)0.0026 (5)
C390.0221 (5)0.0156 (6)0.0160 (5)0.0024 (4)0.0016 (4)0.0035 (4)
C400.0255 (6)0.0254 (7)0.0193 (6)0.0009 (5)0.0052 (5)0.0000 (5)
C410.0387 (8)0.0306 (8)0.0194 (6)0.0033 (6)0.0077 (6)0.0020 (6)
C420.0460 (9)0.0274 (8)0.0205 (7)0.0012 (6)0.0015 (6)0.0039 (6)
C430.0308 (7)0.0274 (8)0.0300 (7)0.0067 (6)0.0029 (6)0.0005 (6)
C440.0241 (6)0.0246 (7)0.0254 (7)0.0016 (5)0.0041 (5)0.0035 (5)
B10.0263 (7)0.0345 (9)0.0227 (7)0.0052 (6)0.0128 (6)0.0079 (6)
B20.0250 (7)0.0307 (8)0.0160 (6)0.0014 (6)0.0061 (5)0.0045 (6)
B30.0242 (7)0.0263 (8)0.0229 (7)0.0064 (6)0.0081 (6)0.0082 (6)
B40.0370 (8)0.0205 (8)0.0247 (7)0.0018 (6)0.0084 (6)0.0042 (6)
B50.0269 (7)0.0243 (8)0.0202 (7)0.0056 (6)0.0048 (6)0.0036 (6)
B60.0193 (6)0.0296 (8)0.0226 (7)0.0025 (6)0.0077 (5)0.0082 (6)
B70.0249 (6)0.0238 (7)0.0163 (6)0.0028 (6)0.0074 (5)0.0008 (5)
B80.0170 (6)0.0257 (7)0.0165 (6)0.0007 (5)0.0042 (5)0.0051 (5)
B90.0277 (7)0.0204 (7)0.0202 (6)0.0037 (6)0.0103 (6)0.0026 (6)
B100.0154 (5)0.0173 (6)0.0157 (6)0.0002 (5)0.0050 (5)0.0020 (5)
B110.0217 (6)0.0224 (7)0.0250 (7)0.0011 (5)0.0089 (5)0.0039 (6)
B120.0291 (7)0.0180 (7)0.0252 (7)0.0028 (6)0.0121 (6)0.0040 (6)
B130.0196 (6)0.0295 (8)0.0199 (6)0.0045 (6)0.0062 (5)0.0078 (6)
B140.0279 (7)0.0267 (8)0.0165 (6)0.0005 (6)0.0069 (5)0.0023 (6)
B150.0301 (7)0.0197 (7)0.0195 (6)0.0017 (6)0.0122 (6)0.0015 (6)
B160.0191 (6)0.0245 (7)0.0197 (6)0.0029 (5)0.0076 (5)0.0064 (6)
B170.0201 (6)0.0190 (7)0.0196 (6)0.0019 (5)0.0058 (5)0.0003 (5)
B180.0190 (6)0.0210 (7)0.0188 (6)0.0029 (5)0.0074 (5)0.0038 (5)
B190.0216 (6)0.0238 (7)0.0157 (6)0.0035 (5)0.0053 (5)0.0012 (5)
B200.0162 (5)0.0168 (6)0.0148 (6)0.0001 (5)0.0050 (5)0.0017 (5)
Geometric parameters (Å, º) top
N1—C61.3831 (15)C33—C341.3875 (19)
N1—C91.4529 (15)C33—H330.980 (17)
N1—C161.4536 (15)C34—C351.377 (2)
N2—C281.3809 (15)C34—H341.002 (19)
N2—C381.4525 (15)C35—C361.3813 (19)
N2—C311.4533 (16)C35—H350.990 (17)
C1—C21.6231 (18)C36—C371.3903 (18)
C1—B21.687 (2)C36—H360.959 (18)
C1—B31.690 (2)C37—H370.957 (17)
C1—B11.711 (2)C38—C391.5137 (17)
C1—B41.716 (2)C38—H38A1.025 (14)
C1—H10.968 (17)C38—H38B0.987 (16)
C2—B61.688 (2)C39—C401.3893 (18)
C2—B51.695 (2)C39—C441.3917 (17)
C2—B11.710 (2)C40—C411.3899 (19)
C2—B41.722 (2)C40—H401.007 (15)
C2—H20.957 (17)C41—C421.384 (2)
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C28—N2—C31120.09 (10)C1—B4—H4X117.2 (9)
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C11—C10—C15118.56 (12)B3—B8—B10108.59 (10)
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C10—C11—C12120.60 (12)B9—B8—B1060.37 (8)
C10—C11—H11119.2 (10)B3—B8—H8X121.2 (7)
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C13—C12—C11120.15 (13)B7—B8—H8X121.4 (7)
C13—C12—H12120.3 (11)B9—B8—H8X121.5 (7)
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C14—C13—C12119.87 (13)B4—B9—B359.91 (9)
C14—C13—H13121.4 (9)B4—B9—B560.29 (9)
C12—C13—H13118.7 (9)B3—B9—B5107.57 (10)
C13—C14—C15119.91 (13)B4—B9—B8107.61 (10)
C13—C14—H14120.3 (12)B3—B9—B859.62 (8)
C15—C14—H14119.8 (12)B5—B9—B8107.02 (10)
C14—C15—C10120.90 (13)B4—B9—B10108.59 (10)
C14—C15—H15119.9 (10)B3—B9—B10107.96 (10)
C10—C15—H15119.2 (10)B5—B9—B1059.84 (8)
N1—C16—C17114.38 (10)B8—B9—B1059.82 (8)
N1—C16—H16A110.3 (8)B4—B9—H9X118.6 (8)
C17—C16—H16A109.3 (8)B3—B9—H9X120.6 (8)
N1—C16—H16B105.6 (8)B5—B9—H9X121.6 (7)
C17—C16—H16B110.6 (9)B8—B9—H9X124.3 (8)
H16A—C16—H16B106.3 (12)B10—B9—H9X124.0 (8)
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C18—C17—C16120.77 (11)B5—B10—B8106.91 (10)
C19—C18—C17120.81 (14)C3—B10—B6121.06 (10)
C19—C18—H18116.9 (10)B5—B10—B659.77 (9)
C17—C18—H18122.3 (10)B8—B10—B6106.18 (9)
C20—C19—C18120.15 (15)C3—B10—B9123.34 (10)
C20—C19—H19120.3 (11)B5—B10—B959.72 (8)
C18—C19—H19119.6 (11)B8—B10—B959.81 (8)
C19—C20—C21119.86 (15)B6—B10—B9107.16 (10)
C19—C20—H20120.3 (12)C3—B10—B7121.93 (11)
C21—C20—H20119.8 (12)B5—B10—B7106.70 (10)
C20—C21—C22119.78 (15)B8—B10—B759.33 (8)
C20—C21—H21120.5 (12)B6—B10—B758.88 (8)
C22—C21—H21119.7 (12)B9—B10—B7107.13 (9)
C17—C22—C21120.96 (15)C24—B11—C2356.13 (8)
C17—C22—H22119.6 (11)C24—B11—B17103.81 (10)
C21—C22—H22119.4 (11)C23—B11—B17103.82 (10)
C24—C23—B12111.31 (10)C24—B11—B12103.06 (10)
C24—C23—B13111.54 (10)C23—B11—B1257.78 (8)
B12—C23—B1363.30 (9)B17—B11—B1260.23 (8)
C24—C23—B1462.04 (8)C24—B11—B1658.06 (8)
B12—C23—B14115.49 (10)C23—B11—B16103.31 (10)
B13—C23—B1462.67 (9)B17—B11—B1660.05 (8)
C24—C23—B1161.69 (8)B12—B11—B16107.56 (10)
B12—C23—B1162.56 (9)C24—B11—H11X117.1 (8)
B13—C23—B11115.38 (10)C23—B11—H11X116.4 (8)
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B14—C23—H23116.0 (9)C23—B12—B18104.29 (11)
B11—C23—H23114.7 (9)B11—B12—B18108.33 (10)
C23—C24—B15111.86 (10)C23—B12—B1358.43 (8)
C23—C24—B16111.84 (10)B11—B12—B13108.97 (11)
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B16—C24—B1162.75 (9)B18—B12—B1760.35 (8)
C23—C24—B1461.73 (8)B13—B12—B17108.40 (11)
B15—C24—B1462.72 (9)C23—B12—H12X118.6 (9)
B16—C24—B14115.56 (10)B11—B12—H12X117.7 (8)
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B15—C24—H24122.0 (9)B17—B12—H12X126.5 (9)
B16—C24—H24121.8 (9)C23—B13—B18104.26 (10)
B11—C24—H24114.5 (9)C23—B13—B1459.27 (8)
B14—C24—H24115.5 (9)B18—B13—B14108.36 (10)
C26—C25—C30115.45 (11)C23—B13—B19104.66 (10)
C26—C25—B20122.01 (10)B18—B13—B1960.46 (8)
C30—C25—B20122.50 (10)B14—B13—B1959.77 (9)
C27—C26—C25123.06 (11)C23—B13—B1258.27 (8)
C27—C26—H26117.3 (9)B18—B13—B1260.01 (8)
C25—C26—H26119.7 (8)B14—B13—B12108.53 (10)
C26—C27—C28120.74 (11)B19—B13—B12108.45 (10)
C26—C27—H27118.1 (9)C23—B13—H13X118.4 (8)
C28—C27—H27121.1 (9)B18—B13—H13X128.5 (8)
N2—C28—C27121.73 (10)B14—B13—H13X117.3 (8)
N2—C28—C29121.39 (11)B19—B13—H13X126.4 (8)
C27—C28—C29116.88 (11)B12—B13—H13X120.4 (8)
C30—C29—C28120.98 (11)C23—B14—C2456.23 (8)
C30—C29—H29120.8 (9)C23—B14—B19104.03 (10)
C28—C29—H29118.2 (9)C24—B14—B19103.81 (10)
C29—C30—C25122.75 (11)C23—B14—B1358.05 (8)
C29—C30—H30117.2 (8)C24—B14—B13103.26 (10)
C25—C30—H30120.0 (8)B19—B14—B1360.16 (9)
N2—C31—C32115.53 (10)C23—B14—B15103.58 (10)
N2—C31—H31A109.9 (9)C24—B14—B1557.88 (8)
C32—C31—H31A109.3 (9)B19—B14—B1560.44 (8)
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C32—C31—H31B108.9 (9)C23—B14—H14X118.4 (8)
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C33—C32—C31119.02 (11)B15—B14—H14X123.5 (8)
C34—C33—C32120.78 (13)C24—B15—B1459.40 (8)
C34—C33—H33119.5 (10)C24—B15—B19104.26 (10)
C32—C33—H33119.7 (10)B14—B15—B1959.53 (8)
C35—C34—C33120.01 (13)C24—B15—B1658.31 (8)
C35—C34—H34120.4 (11)B14—B15—B16108.51 (11)
C33—C34—H34119.6 (11)B19—B15—B16107.76 (10)
C34—C35—C36119.92 (13)C24—B15—B20104.35 (10)
C34—C35—H35120.6 (9)B14—B15—B20108.23 (10)
C36—C35—H35119.5 (9)B19—B15—B2060.11 (8)
C35—C36—C37120.03 (13)B16—B15—B2059.94 (8)
C35—C36—H36121.9 (10)C24—B15—H15X118.4 (8)
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C32—C37—C36120.59 (12)B19—B15—H15X128.2 (8)
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N2—C38—C39114.61 (10)C24—B16—B17104.38 (10)
N2—C38—H38A111.0 (8)C24—B16—B1159.19 (8)
C39—C38—H38A109.3 (8)B17—B16—B1159.67 (8)
N2—C38—H38B107.2 (8)C24—B16—B1558.12 (8)
C39—C38—H38B109.3 (9)B17—B16—B15108.69 (10)
H38A—C38—H38B104.8 (12)B11—B16—B15108.57 (10)
C40—C39—C44118.51 (12)C24—B16—B20104.53 (9)
C40—C39—C38120.39 (11)B17—B16—B2060.81 (8)
C44—C39—C38121.07 (12)B11—B16—B20108.88 (10)
C39—C40—C41120.96 (13)B15—B16—B2060.36 (8)
C39—C40—H40122.3 (9)C24—B16—H16X118.1 (8)
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C42—C41—C40119.90 (14)B11—B16—H16X117.5 (8)
C42—C41—H41122.1 (11)B15—B16—H16X119.7 (8)
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C43—C42—H42121.5 (10)B11—B17—B1260.08 (8)
C41—C42—H42118.8 (10)B16—B17—B12107.61 (10)
C42—C43—C44120.38 (14)B11—B17—B18108.17 (10)
C42—C43—H43120.8 (10)B16—B17—B18107.43 (10)
C44—C43—H43118.8 (10)B12—B17—B1859.76 (8)
C39—C44—C43120.48 (14)B11—B17—B20108.75 (10)
C39—C44—H44119.2 (10)B16—B17—B2060.05 (8)
C43—C44—H44120.3 (10)B12—B17—B20107.77 (10)
C2—B1—C156.65 (8)B18—B17—B2059.74 (8)
C2—B1—B7104.16 (10)B11—B17—H17X119.9 (8)
C1—B1—B7104.31 (10)B16—B17—H17X121.5 (8)
C2—B1—B2103.74 (11)B12—B17—H17X121.7 (8)
C1—B1—B258.01 (9)B18—B17—H17X123.2 (7)
B7—B1—B260.43 (9)B20—B17—H17X122.5 (8)
C2—B1—B657.97 (9)B13—B18—B1260.10 (9)
C1—B1—B6103.77 (11)B13—B18—B17108.20 (10)
B7—B1—B660.25 (8)B12—B18—B1759.89 (8)
B2—B1—B6108.02 (10)B13—B18—B1959.84 (8)
C2—B1—H1X118.5 (8)B12—B18—B19108.04 (10)
C1—B1—H1X118.6 (9)B17—B18—B19108.53 (10)
B7—B1—H1X130.9 (9)B13—B18—B20108.45 (10)
B2—B1—H1X124.5 (8)B12—B18—B20108.60 (10)
B6—B1—H1X124.1 (8)B17—B18—B2060.65 (8)
C1—B2—B159.35 (9)B19—B18—B2060.28 (8)
C1—B2—B8104.12 (11)B13—B18—H18X121.5 (8)
B1—B2—B8107.84 (10)B12—B18—H18X120.8 (8)
C1—B2—B7104.55 (10)B17—B18—H18X121.1 (8)
B1—B2—B759.42 (8)B19—B18—H18X122.4 (8)
B8—B2—B760.34 (8)B20—B18—H18X121.8 (8)
C1—B2—B358.40 (9)B14—B19—B1360.07 (9)
B1—B2—B3108.50 (11)B14—B19—B1560.03 (8)
B8—B2—B359.87 (9)B13—B19—B15107.60 (10)
B7—B2—B3108.32 (10)B14—B19—B18107.98 (10)
C1—B2—H2X117.7 (8)B13—B19—B1859.70 (8)
B1—B2—H2X118.4 (8)B15—B19—B18107.58 (10)
B8—B2—H2X128.6 (8)B14—B19—B20108.79 (10)
B7—B2—H2X127.9 (8)B13—B19—B20108.03 (10)
B3—B2—H2X119.1 (8)B15—B19—B2060.31 (8)
C1—B3—B459.55 (9)B18—B19—B2059.90 (8)
C1—B3—B8104.06 (10)B14—B19—H19X120.2 (8)
B4—B3—B8108.17 (10)B13—B19—H19X121.9 (8)
C1—B3—B9104.97 (10)B15—B19—H19X121.2 (8)
B4—B3—B959.73 (9)B18—B19—H19X123.2 (8)
B8—B3—B960.52 (8)B20—B19—H19X122.0 (8)
C1—B3—B258.25 (9)C25—B20—B18124.41 (10)
B4—B3—B2108.77 (11)C25—B20—B16120.92 (10)
B8—B3—B259.94 (9)B18—B20—B16106.62 (10)
B9—B3—B2108.76 (10)C25—B20—B19122.50 (10)
C1—B3—H3X118.2 (9)B18—B20—B1959.82 (8)
B4—B3—H3X117.8 (9)B16—B20—B19107.14 (9)
B8—B3—H3X128.5 (9)C25—B20—B15120.63 (10)
B9—B3—H3X126.8 (9)B18—B20—B15106.94 (9)
B2—B3—H3X119.6 (9)B16—B20—B1559.70 (8)
C1—B4—C256.34 (8)B19—B20—B1559.58 (8)
C1—B4—B9104.33 (11)C25—B20—B17123.05 (10)
C2—B4—B9104.06 (11)B18—B20—B1759.61 (8)
C1—B4—B358.07 (9)B16—B20—B1759.15 (8)
C2—B4—B3103.42 (11)B19—B20—B17107.35 (10)
B9—B4—B360.36 (9)B15—B20—B17106.86 (10)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C1—H1···C3i0.968 (17)2.742 (17)3.6196 (17)151.0 (13)
C1—H1···C4i0.968 (17)2.676 (17)3.5889 (17)157.3 (12)
C1—H1···C5i0.968 (17)2.740 (17)3.6322 (18)153.4 (12)
C1—H1···C6i0.968 (17)2.860 (17)3.7008 (18)145.8 (13)
C1—H1···C7i0.968 (17)2.797 (17)3.6112 (18)142.2 (12)
C1—H1···C8i0.968 (17)2.745 (16)3.5809 (18)144.9 (12)
C23—H23···C25i0.971 (16)2.780 (16)3.6436 (17)148.4 (12)
C23—H23···C26i0.971 (16)2.741 (15)3.5682 (17)143.4 (11)
C23—H23···C27i0.971 (16)2.724 (15)3.5432 (18)142.3 (11)
C23—H23···C28i0.971 (16)2.749 (16)3.6050 (18)147.3 (12)
C23—H23···C29i0.971 (16)2.681 (16)3.5857 (18)155.0 (12)
C23—H23···C30i0.971 (16)2.690 (16)3.5996 (17)156.0 (12)
C16—H16B···C22ii0.994 (16)2.869 (16)3.769 (2)151.0 (12)
C38—H38B···C44iii0.987 (16)2.825 (16)3.7325 (19)153.3 (12)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+2, y+1, z+1; (iii) x+1, y+1, z+1.
Initial unit cell (Å, °, Å3) derived after the automated data reduction with CrysAlisPro (Rigaku OD, 2020) top
Standard cellNon-standard cella
a16.5043 (1)a26.5043 (1)
b127.1414 (5)b227.1414 (5)
c113.2456 (3)c213.9094 (3)
β198.101 (2)β2109.477 (2)
V2314.99 (8)V2314.99 (8)
Note (a): Unit-cell transformation matrix by rows: 1 0 0 0 1 0 1 0 1.
 

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