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A novel sulfon­amide containing a boronate ester group, name­ly N-[3-(4,4,5,5-tetra­methyl-1,3,2-dioxaborolan-2-yl)­phenyl]-N-(2,4,6-tri­methyl­benzyl)-p-toluene­sulfon­amide,C29H36BNO4S, crystallizes with two independent mol­ecules in the asymmetric unit. The Lewis-acid B atom is in a trigonal-planar environment and is not involved in inter- or secondary intramolecular interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802018123/lh6005sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802018123/lh6005Isup2.hkl
Contains datablock I

CCDC reference: 200756

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.053
  • wR factor = 0.154
  • Data-to-parameter ratio = 29.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: SMART (Bruker, 1997-1999); cell refinement: SMART; data reduction: SHELXTL (Sheldrick, 1997a); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,4,6- trimethylbenzyl)-p-toluenesulfonamide top
Crystal data top
C29H36BNO4SZ = 4
Mr = 505.46F(000) = 1080
Triclinic, P1Dx = 1.198 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.7798 (9) ÅCell parameters from 9524 reflections
b = 14.4877 (10) Åθ = 2.3–33.2°
c = 16.5149 (12) ŵ = 0.15 mm1
α = 66.858 (2)°T = 173 K
β = 86.916 (2)°Block, colourless
γ = 85.396 (2)°0.45 × 0.40 × 0.35 mm
V = 2801.8 (3) Å3
Data collection top
Bruker SMART CCD
diffractometer
11889 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.022
Graphite monochromatorθmax = 32.5°, θmin = 1.5°
φ and ω scansh = 1918
30001 measured reflectionsk = 2121
19380 independent reflectionsl = 2324
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.154H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.0893P)2]
where P = (Fo2 + 2Fc2)/3
19380 reflections(Δ/σ)max = 0.001
665 parametersΔρmax = 0.70 e Å3
0 restraintsΔρmin = 0.47 e Å3
Special details top

Experimental. Crystal decay was monitored by repeating the initial 50 frames at the end of the data collection and analyzing duplicate reflections.

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
B10.14125 (12)0.68127 (12)0.03085 (11)0.0323 (3)
O20.06318 (7)0.62688 (8)0.02094 (7)0.0372 (2)
C30.03566 (11)0.66417 (11)0.05065 (10)0.0357 (3)
C40.00418 (10)0.71241 (11)0.11228 (10)0.0356 (3)
O50.10832 (7)0.74323 (8)0.07371 (7)0.0386 (2)
C60.10372 (13)0.57574 (13)0.09626 (13)0.0498 (4)
H6A0.11730.54480.05500.075*
H6B0.17050.59950.11570.075*
H6C0.06720.52600.14740.075*
C70.08874 (14)0.74103 (14)0.03088 (12)0.0508 (4)
H7A0.04320.79660.06000.076*
H7B0.15570.76700.01370.076*
H7C0.10160.70900.07150.076*
C80.02242 (13)0.63737 (14)0.20695 (11)0.0489 (4)
H8A0.06740.57960.20630.073*
H8B0.04510.61440.23580.073*
H8C0.05660.67010.23940.073*
C90.06323 (12)0.80449 (13)0.11121 (13)0.0480 (4)
H9A0.03970.82540.15660.072*
H9B0.13680.78790.12310.072*
H9C0.05660.85950.05330.072*
C100.25727 (10)0.67107 (10)0.00098 (9)0.0304 (3)
C110.33440 (10)0.72446 (9)0.01642 (9)0.0274 (2)
H110.31500.76790.04620.033*
C120.43864 (10)0.71447 (9)0.00936 (8)0.0259 (2)
C130.46888 (11)0.64937 (10)0.05117 (9)0.0327 (3)
H130.54030.64220.06820.039*
C140.39358 (12)0.59475 (11)0.06784 (10)0.0370 (3)
H140.41390.54970.09580.044*
C150.28925 (11)0.60618 (11)0.04372 (10)0.0357 (3)
H150.23850.56950.05630.043*
N160.51763 (8)0.77257 (8)0.00597 (7)0.0274 (2)
C170.49271 (11)0.88294 (10)0.02315 (10)0.0348 (3)
H17A0.55600.91570.01860.042*
H17B0.43700.89560.01600.042*
C180.45633 (12)0.92800 (10)0.11691 (10)0.0384 (3)
C190.52441 (14)0.92240 (13)0.18480 (12)0.0494 (4)
C200.4885 (2)0.96409 (16)0.27202 (13)0.0694 (6)
H200.53400.96080.31840.083*
C210.3878 (2)1.00988 (15)0.29168 (15)0.0731 (7)
C220.32352 (17)1.01483 (13)0.22404 (15)0.0644 (6)
H220.25511.04660.23740.077*
C230.35412 (13)0.97539 (11)0.13671 (12)0.0462 (4)
C240.63405 (15)0.87235 (16)0.16619 (14)0.0651 (5)
H24A0.66970.89820.12910.098*
H24B0.67370.88700.22180.098*
H24C0.62980.79950.13560.098*
C250.3513 (3)1.0495 (2)0.38704 (16)0.1133 (12)
H25A0.28151.02660.38810.170*
H25B0.40101.02410.42190.170*
H25C0.34821.12320.41210.170*
C260.27535 (14)0.98581 (13)0.06869 (15)0.0590 (5)
H26A0.21061.02130.09780.089*
H26B0.30461.02400.03870.089*
H26C0.25980.91890.02550.089*
S10.58378 (2)0.71587 (2)0.09789 (2)0.02926 (8)
O30.61769 (8)0.61721 (7)0.10263 (7)0.0367 (2)
O40.65996 (7)0.78399 (8)0.09776 (7)0.0380 (2)
C270.49113 (10)0.70372 (10)0.18393 (9)0.0286 (3)
C280.47353 (11)0.77985 (10)0.21548 (10)0.0333 (3)
H280.51640.83550.19550.040*
C290.39218 (12)0.77331 (11)0.27682 (10)0.0387 (3)
H290.38030.82480.29890.046*
C300.32773 (11)0.69213 (12)0.30650 (9)0.0370 (3)
C310.34725 (12)0.61660 (11)0.27442 (10)0.0366 (3)
H310.30440.56080.29450.044*
C320.42840 (11)0.62119 (10)0.21338 (9)0.0331 (3)
H320.44100.56910.19200.040*
C330.23807 (14)0.68650 (15)0.37209 (12)0.0524 (4)
H33A0.17870.65680.35830.079*
H33B0.21620.75440.36860.079*
H33C0.26140.64470.43180.079*
B410.38932 (12)0.32720 (11)0.33425 (11)0.0306 (3)
O420.41170 (8)0.27175 (9)0.42095 (7)0.0436 (3)
C430.51416 (11)0.30026 (12)0.43611 (11)0.0396 (3)
C440.56476 (11)0.34166 (12)0.34137 (11)0.0397 (3)
O450.47209 (7)0.37786 (7)0.28548 (7)0.0373 (2)
C460.49194 (17)0.38018 (18)0.47444 (16)0.0711 (6)
H46A0.45370.43900.43170.107*
H46B0.55840.40020.48750.107*
H46C0.44940.35280.52880.107*
C470.57327 (13)0.20790 (14)0.50099 (12)0.0541 (5)
H47A0.53730.18680.55870.081*
H47B0.64500.22410.50620.081*
H47C0.57580.15330.47990.081*
C480.63457 (15)0.42870 (16)0.32180 (16)0.0736 (7)
H48A0.66020.45170.26050.110*
H48B0.69440.40630.36120.110*
H48C0.59400.48420.33120.110*
C490.62164 (14)0.25964 (16)0.31660 (13)0.0628 (5)
H49A0.57600.20390.33030.094*
H49B0.68620.23510.35010.094*
H49C0.63930.28710.25340.094*
C500.27959 (10)0.33402 (9)0.29480 (9)0.0282 (3)
C510.19536 (10)0.28411 (10)0.34882 (9)0.0280 (3)
H510.20580.24560.40970.034*
C520.09691 (10)0.29090 (9)0.31343 (8)0.0266 (2)
C530.08054 (11)0.34785 (10)0.22402 (9)0.0316 (3)
H530.01370.35180.19990.038*
C540.16252 (11)0.39879 (11)0.17047 (9)0.0342 (3)
H540.15110.43870.10990.041*
C550.26116 (11)0.39148 (10)0.20524 (9)0.0318 (3)
H550.31680.42580.16790.038*
N560.00865 (8)0.24059 (8)0.36798 (7)0.0290 (2)
C570.02199 (11)0.12956 (10)0.41631 (9)0.0338 (3)
H57A0.04400.10440.44890.041*
H57B0.07820.11320.45970.041*
C580.05001 (11)0.07761 (10)0.35348 (9)0.0321 (3)
C590.14733 (11)0.02270 (10)0.35927 (10)0.0365 (3)
C600.17181 (13)0.02151 (11)0.29893 (12)0.0466 (4)
H600.23740.05870.30310.056*
C610.10496 (15)0.01373 (12)0.23331 (12)0.0494 (4)
C620.00727 (14)0.03778 (12)0.23025 (11)0.0457 (4)
H620.04090.04180.18690.055*
C630.02180 (11)0.08367 (11)0.28926 (10)0.0370 (3)
C640.22829 (12)0.01101 (12)0.42726 (12)0.0476 (4)
H64A0.28940.03070.42000.071*
H64B0.19740.02120.48650.071*
H64C0.25030.07740.41910.071*
C650.1384 (2)0.05698 (18)0.16480 (17)0.0803 (7)
H65A0.21100.04140.14520.121*
H65B0.09210.02730.11430.121*
H65C0.13360.13010.19080.121*
C660.12841 (12)0.14024 (13)0.28138 (13)0.0487 (4)
H66A0.12020.21260.25120.073*
H66B0.15940.12600.34030.073*
H66C0.17450.11870.24750.073*
S410.06228 (3)0.30523 (3)0.41700 (2)0.03295 (9)
O430.08324 (8)0.40487 (8)0.35193 (7)0.0422 (2)
O440.14806 (8)0.24440 (9)0.46190 (7)0.0428 (3)
C670.01950 (10)0.31377 (11)0.49663 (9)0.0321 (3)
C680.07568 (13)0.39891 (12)0.47572 (11)0.0426 (3)
H680.06480.45500.42160.051*
C690.14836 (14)0.40100 (14)0.53539 (12)0.0493 (4)
H690.18680.45900.52130.059*
C700.16532 (13)0.31931 (14)0.61510 (11)0.0460 (4)
C710.10639 (13)0.23641 (13)0.63466 (10)0.0443 (4)
H710.11600.18090.68940.053*
C720.03362 (11)0.23191 (12)0.57673 (10)0.0374 (3)
H720.00560.17430.59150.045*
C730.24717 (16)0.32258 (19)0.67715 (13)0.0672 (6)
H73A0.24410.26290.73230.101*
H73B0.23300.38320.68960.101*
H73C0.31720.32370.64960.101*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.0276 (7)0.0334 (8)0.0368 (8)0.0103 (6)0.0022 (6)0.0133 (7)
O20.0269 (5)0.0436 (6)0.0472 (6)0.0131 (4)0.0051 (4)0.0230 (5)
C30.0248 (6)0.0418 (8)0.0420 (8)0.0092 (5)0.0022 (6)0.0170 (7)
C40.0228 (6)0.0430 (8)0.0439 (8)0.0066 (5)0.0026 (6)0.0198 (7)
O50.0246 (5)0.0463 (6)0.0529 (7)0.0109 (4)0.0049 (4)0.0270 (5)
C60.0323 (8)0.0518 (10)0.0666 (12)0.0196 (7)0.0076 (8)0.0223 (9)
C70.0435 (9)0.0613 (11)0.0458 (10)0.0052 (8)0.0085 (8)0.0178 (8)
C80.0403 (9)0.0649 (11)0.0408 (9)0.0018 (8)0.0011 (7)0.0208 (8)
C90.0333 (8)0.0514 (10)0.0657 (11)0.0038 (7)0.0050 (7)0.0302 (9)
C100.0275 (6)0.0309 (6)0.0325 (7)0.0100 (5)0.0042 (5)0.0113 (5)
C110.0255 (6)0.0254 (6)0.0319 (7)0.0059 (5)0.0038 (5)0.0115 (5)
C120.0242 (6)0.0239 (6)0.0278 (6)0.0071 (4)0.0038 (5)0.0076 (5)
C130.0305 (7)0.0344 (7)0.0345 (7)0.0065 (5)0.0084 (5)0.0151 (6)
C140.0409 (8)0.0361 (7)0.0404 (8)0.0093 (6)0.0075 (6)0.0215 (6)
C150.0372 (7)0.0351 (7)0.0391 (8)0.0149 (6)0.0045 (6)0.0173 (6)
N160.0248 (5)0.0253 (5)0.0310 (6)0.0081 (4)0.0023 (4)0.0090 (4)
C170.0349 (7)0.0257 (6)0.0436 (8)0.0095 (5)0.0017 (6)0.0117 (6)
C180.0392 (8)0.0256 (6)0.0437 (8)0.0142 (6)0.0062 (6)0.0035 (6)
C190.0516 (10)0.0405 (9)0.0441 (9)0.0243 (7)0.0032 (8)0.0002 (7)
C200.0921 (16)0.0628 (13)0.0420 (10)0.0477 (12)0.0092 (10)0.0015 (9)
C210.0901 (16)0.0505 (11)0.0564 (12)0.0406 (11)0.0304 (12)0.0135 (9)
C220.0651 (12)0.0377 (9)0.0720 (14)0.0196 (8)0.0295 (11)0.0049 (9)
C230.0458 (9)0.0241 (7)0.0626 (11)0.0109 (6)0.0139 (8)0.0072 (7)
C240.0535 (11)0.0685 (13)0.0593 (12)0.0208 (9)0.0280 (9)0.0105 (10)
C250.141 (3)0.108 (2)0.0565 (14)0.0707 (19)0.0401 (16)0.0215 (14)
C260.0422 (9)0.0366 (9)0.0967 (16)0.0047 (7)0.0109 (10)0.0244 (10)
S10.02204 (14)0.02987 (16)0.03509 (18)0.00359 (11)0.00137 (12)0.01176 (14)
O30.0303 (5)0.0344 (5)0.0451 (6)0.0030 (4)0.0002 (4)0.0162 (5)
O40.0244 (5)0.0436 (6)0.0467 (6)0.0106 (4)0.0000 (4)0.0171 (5)
C270.0252 (6)0.0293 (6)0.0295 (6)0.0007 (5)0.0011 (5)0.0099 (5)
C280.0334 (7)0.0314 (7)0.0360 (7)0.0045 (5)0.0017 (6)0.0134 (6)
C290.0423 (8)0.0398 (8)0.0382 (8)0.0006 (6)0.0016 (6)0.0204 (7)
C300.0342 (7)0.0448 (8)0.0284 (7)0.0005 (6)0.0024 (6)0.0112 (6)
C310.0362 (7)0.0329 (7)0.0347 (7)0.0079 (6)0.0046 (6)0.0065 (6)
C320.0339 (7)0.0277 (6)0.0357 (7)0.0040 (5)0.0035 (6)0.0103 (6)
C330.0496 (10)0.0645 (11)0.0435 (9)0.0075 (8)0.0162 (8)0.0230 (9)
B410.0248 (7)0.0279 (7)0.0349 (8)0.0038 (5)0.0035 (6)0.0078 (6)
O420.0260 (5)0.0571 (7)0.0352 (6)0.0101 (5)0.0006 (4)0.0036 (5)
C430.0263 (7)0.0458 (8)0.0423 (8)0.0042 (6)0.0021 (6)0.0121 (7)
C440.0226 (6)0.0404 (8)0.0427 (8)0.0029 (5)0.0027 (6)0.0013 (7)
O450.0226 (4)0.0364 (5)0.0398 (6)0.0056 (4)0.0003 (4)0.0001 (4)
C460.0606 (12)0.0895 (16)0.0808 (15)0.0157 (11)0.0209 (11)0.0535 (14)
C470.0380 (8)0.0606 (11)0.0454 (10)0.0061 (8)0.0095 (7)0.0006 (8)
C480.0385 (9)0.0614 (12)0.0878 (15)0.0237 (9)0.0208 (10)0.0125 (11)
C490.0408 (9)0.0811 (14)0.0571 (12)0.0205 (9)0.0017 (8)0.0217 (11)
C500.0242 (6)0.0268 (6)0.0313 (7)0.0050 (5)0.0040 (5)0.0090 (5)
C510.0253 (6)0.0299 (6)0.0258 (6)0.0038 (5)0.0018 (5)0.0075 (5)
C520.0242 (6)0.0287 (6)0.0249 (6)0.0052 (5)0.0050 (5)0.0084 (5)
C530.0300 (6)0.0341 (7)0.0284 (7)0.0049 (5)0.0013 (5)0.0093 (6)
C540.0380 (7)0.0353 (7)0.0254 (6)0.0086 (6)0.0029 (5)0.0068 (6)
C550.0302 (6)0.0309 (7)0.0314 (7)0.0083 (5)0.0078 (5)0.0090 (6)
N560.0241 (5)0.0337 (6)0.0276 (5)0.0064 (4)0.0061 (4)0.0102 (5)
C570.0303 (7)0.0344 (7)0.0308 (7)0.0077 (5)0.0063 (5)0.0060 (6)
C580.0299 (6)0.0285 (6)0.0322 (7)0.0097 (5)0.0078 (5)0.0053 (5)
C590.0325 (7)0.0269 (6)0.0413 (8)0.0091 (5)0.0085 (6)0.0037 (6)
C600.0404 (8)0.0319 (8)0.0660 (11)0.0101 (6)0.0172 (8)0.0185 (8)
C610.0585 (10)0.0390 (8)0.0571 (11)0.0220 (7)0.0221 (8)0.0251 (8)
C620.0531 (10)0.0429 (9)0.0449 (9)0.0241 (7)0.0072 (7)0.0185 (7)
C630.0342 (7)0.0333 (7)0.0400 (8)0.0128 (6)0.0050 (6)0.0091 (6)
C640.0349 (8)0.0417 (9)0.0530 (10)0.0007 (6)0.0008 (7)0.0045 (7)
C650.0859 (16)0.0874 (16)0.0994 (18)0.0329 (13)0.0326 (14)0.0696 (15)
C660.0352 (8)0.0538 (10)0.0596 (11)0.0070 (7)0.0078 (7)0.0230 (9)
S410.02245 (15)0.0435 (2)0.03243 (18)0.00136 (13)0.00290 (13)0.01494 (15)
O430.0358 (5)0.0457 (6)0.0412 (6)0.0085 (5)0.0042 (5)0.0144 (5)
O440.0243 (5)0.0650 (7)0.0415 (6)0.0112 (5)0.0101 (4)0.0231 (6)
C670.0265 (6)0.0402 (7)0.0303 (7)0.0033 (5)0.0040 (5)0.0150 (6)
C680.0465 (9)0.0403 (8)0.0398 (8)0.0072 (7)0.0011 (7)0.0140 (7)
C690.0515 (10)0.0535 (10)0.0474 (10)0.0196 (8)0.0009 (8)0.0217 (8)
C700.0369 (8)0.0700 (11)0.0367 (8)0.0108 (7)0.0041 (6)0.0262 (8)
C710.0418 (8)0.0578 (10)0.0288 (7)0.0066 (7)0.0020 (6)0.0118 (7)
C720.0339 (7)0.0453 (8)0.0305 (7)0.0070 (6)0.0065 (6)0.0121 (6)
C730.0519 (11)0.1100 (17)0.0458 (11)0.0244 (11)0.0028 (9)0.0329 (11)
Geometric parameters (Å, º) top
B1—O21.3741 (17)B41—O451.3692 (17)
B1—O51.3750 (18)B41—O421.3713 (19)
B1—C101.562 (2)B41—C501.558 (2)
O2—C31.4699 (17)O42—C431.4667 (17)
C3—C71.520 (2)C43—C471.519 (2)
C3—C61.522 (2)C43—C461.525 (2)
C3—C41.567 (2)C43—C441.563 (2)
C4—O51.4687 (16)C44—O451.4721 (17)
C4—C91.523 (2)C44—C491.523 (2)
C4—C81.531 (2)C44—C481.523 (2)
C6—H6A0.9800C46—H46A0.9800
C6—H6B0.9800C46—H46B0.9800
C6—H6C0.9800C46—H46C0.9800
C7—H7A0.9800C47—H47A0.9800
C7—H7B0.9800C47—H47B0.9800
C7—H7C0.9800C47—H47C0.9800
C8—H8A0.9800C48—H48A0.9800
C8—H8B0.9800C48—H48B0.9800
C8—H8C0.9800C48—H48C0.9800
C9—H9A0.9800C49—H49A0.9800
C9—H9B0.9800C49—H49B0.9800
C9—H9C0.9800C49—H49C0.9800
C10—C151.4064 (19)C50—C551.4051 (19)
C10—C111.4071 (17)C50—C511.4114 (17)
C11—C121.3905 (17)C51—C521.3959 (17)
C11—H110.9500C51—H510.9500
C12—C131.3929 (17)C52—C531.3974 (18)
C12—N161.4571 (15)C52—N561.4565 (16)
C13—C141.3963 (19)C53—C541.3913 (19)
C13—H130.9500C53—H530.9500
C14—C151.387 (2)C54—C551.3924 (19)
C14—H140.9500C54—H540.9500
C15—H150.9500C55—H550.9500
N16—C171.4899 (17)N56—C571.4884 (18)
N16—S11.6555 (11)N56—S411.6537 (11)
C17—C181.508 (2)C57—C581.5172 (19)
C17—H17A0.9900C57—H57A0.9900
C17—H17B0.9900C57—H57B0.9900
C18—C191.406 (3)C58—C591.408 (2)
C18—C231.418 (2)C58—C631.412 (2)
C19—C201.412 (3)C59—C601.392 (2)
C19—C241.514 (3)C59—C641.519 (2)
C20—C211.393 (3)C60—C611.380 (3)
C20—H200.9500C60—H600.9500
C21—C221.372 (3)C61—C621.395 (3)
C21—C251.534 (3)C61—C651.522 (2)
C22—C231.392 (3)C62—C631.400 (2)
C22—H220.9500C62—H620.9500
C23—C261.512 (3)C63—C661.517 (2)
C24—H24A0.9800C64—H64A0.9800
C24—H24B0.9800C64—H64B0.9800
C24—H24C0.9800C64—H64C0.9800
C25—H25A0.9800C65—H65A0.9800
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C25—H25C0.9800C65—H65C0.9800
C26—H26A0.9800C66—H66A0.9800
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C26—H26C0.9800C66—H66C0.9800
S1—O31.4328 (10)S41—O431.4354 (11)
S1—O41.4402 (10)S41—O441.4430 (11)
S1—C271.7629 (14)S41—C671.7701 (14)
C27—C281.3921 (18)C67—C681.392 (2)
C27—C321.4012 (19)C67—C721.395 (2)
C28—C291.394 (2)C68—C691.400 (2)
C28—H280.9500C68—H680.9500
C29—C301.400 (2)C69—C701.395 (2)
C29—H290.9500C69—H690.9500
C30—C311.392 (2)C70—C711.389 (2)
C30—C331.518 (2)C70—C731.519 (2)
C31—C321.394 (2)C71—C721.392 (2)
C31—H310.9500C71—H710.9500
C32—H320.9500C72—H720.9500
C33—H33A0.9800C73—H73A0.9800
C33—H33B0.9800C73—H73B0.9800
C33—H33C0.9800C73—H73C0.9800
O2—B1—O5113.71 (12)O45—B41—O42113.71 (12)
O2—B1—C10123.08 (13)O45—B41—C50122.82 (13)
O5—B1—C10123.18 (12)O42—B41—C50123.46 (12)
B1—O2—C3106.96 (11)B41—O42—C43106.90 (11)
O2—C3—C7107.12 (12)O42—C43—C47108.78 (13)
O2—C3—C6108.43 (12)O42—C43—C46106.48 (13)
C7—C3—C6110.65 (13)C47—C43—C46110.75 (15)
O2—C3—C4102.03 (10)O42—C43—C44102.37 (12)
C7—C3—C4112.94 (13)C47—C43—C44114.24 (14)
C6—C3—C4114.94 (13)C46—C43—C44113.49 (15)
O5—C4—C9109.23 (12)O45—C44—C49106.22 (13)
O5—C4—C8106.23 (12)O45—C44—C48108.92 (12)
C9—C4—C8110.70 (13)C49—C44—C48110.53 (16)
O5—C4—C3102.38 (11)O45—C44—C43102.31 (11)
C9—C4—C3113.79 (12)C49—C44—C43112.99 (14)
C8—C4—C3113.82 (12)C48—C44—C43115.09 (16)
B1—O5—C4106.24 (10)B41—O45—C44106.82 (11)
C3—C6—H6A109.5C43—C46—H46A109.5
C3—C6—H6B109.5C43—C46—H46B109.5
H6A—C6—H6B109.5H46A—C46—H46B109.5
C3—C6—H6C109.5C43—C46—H46C109.5
H6A—C6—H6C109.5H46A—C46—H46C109.5
H6B—C6—H6C109.5H46B—C46—H46C109.5
C3—C7—H7A109.5C43—C47—H47A109.5
C3—C7—H7B109.5C43—C47—H47B109.5
H7A—C7—H7B109.5H47A—C47—H47B109.5
C3—C7—H7C109.5C43—C47—H47C109.5
H7A—C7—H7C109.5H47A—C47—H47C109.5
H7B—C7—H7C109.5H47B—C47—H47C109.5
C4—C8—H8A109.5C44—C48—H48A109.5
C4—C8—H8B109.5C44—C48—H48B109.5
H8A—C8—H8B109.5H48A—C48—H48B109.5
C4—C8—H8C109.5C44—C48—H48C109.5
H8A—C8—H8C109.5H48A—C48—H48C109.5
H8B—C8—H8C109.5H48B—C48—H48C109.5
C4—C9—H9A109.5C44—C49—H49A109.5
C4—C9—H9B109.5C44—C49—H49B109.5
H9A—C9—H9B109.5H49A—C49—H49B109.5
C4—C9—H9C109.5C44—C49—H49C109.5
H9A—C9—H9C109.5H49A—C49—H49C109.5
H9B—C9—H9C109.5H49B—C49—H49C109.5
C15—C10—C11117.97 (12)C55—C50—C51118.28 (12)
C15—C10—B1122.08 (12)C55—C50—B41121.08 (12)
C11—C10—B1119.89 (12)C51—C50—B41120.62 (12)
C12—C11—C10120.81 (12)C52—C51—C50120.52 (12)
C12—C11—H11119.6C52—C51—H51119.7
C10—C11—H11119.6C50—C51—H51119.7
C11—C12—C13120.35 (11)C51—C52—C53120.24 (12)
C11—C12—N16120.66 (11)C51—C52—N56121.50 (11)
C13—C12—N16118.99 (11)C53—C52—N56118.25 (11)
C12—C13—C14119.56 (12)C54—C53—C52119.73 (12)
C12—C13—H13120.2C54—C53—H53120.1
C14—C13—H13120.2C52—C53—H53120.1
C15—C14—C13120.12 (13)C53—C54—C55120.26 (13)
C15—C14—H14119.9C53—C54—H54119.9
C13—C14—H14119.9C55—C54—H54119.9
C14—C15—C10121.17 (12)C54—C55—C50120.95 (12)
C14—C15—H15119.4C54—C55—H55119.5
C10—C15—H15119.4C50—C55—H55119.5
C12—N16—C17116.85 (10)C52—N56—C57117.37 (10)
C12—N16—S1115.83 (8)C52—N56—S41115.69 (8)
C17—N16—S1117.06 (9)C57—N56—S41117.44 (9)
N16—C17—C18110.92 (11)N56—C57—C58111.09 (11)
N16—C17—H17A109.5N56—C57—H57A109.4
C18—C17—H17A109.5C58—C57—H57A109.4
N16—C17—H17B109.5N56—C57—H57B109.4
C18—C17—H17B109.5C58—C57—H57B109.4
H17A—C17—H17B108.0H57A—C57—H57B108.0
C19—C18—C23120.05 (15)C59—C58—C63119.74 (13)
C19—C18—C17119.53 (14)C59—C58—C57120.22 (13)
C23—C18—C17120.43 (15)C63—C58—C57120.04 (12)
C18—C19—C20118.67 (18)C60—C59—C58118.72 (15)
C18—C19—C24121.54 (16)C60—C59—C64118.14 (14)
C20—C19—C24119.79 (19)C58—C59—C64123.13 (14)
C21—C20—C19121.5 (2)C61—C60—C59122.90 (15)
C21—C20—H20119.3C61—C60—H60118.6
C19—C20—H20119.3C59—C60—H60118.6
C22—C21—C20118.43 (19)C60—C61—C62117.80 (15)
C22—C21—C25122.4 (2)C60—C61—C65120.96 (18)
C20—C21—C25119.2 (3)C62—C61—C65121.20 (19)
C21—C22—C23122.95 (19)C61—C62—C63121.83 (16)
C21—C22—H22118.5C61—C62—H62119.1
C23—C22—H22118.5C63—C62—H62119.1
C22—C23—C18118.41 (19)C62—C63—C58118.93 (14)
C22—C23—C26117.46 (17)C62—C63—C66119.26 (14)
C18—C23—C26124.13 (16)C58—C63—C66121.79 (14)
C19—C24—H24A109.5C59—C64—H64A109.5
C19—C24—H24B109.5C59—C64—H64B109.5
H24A—C24—H24B109.5H64A—C64—H64B109.5
C19—C24—H24C109.5C59—C64—H64C109.5
H24A—C24—H24C109.5H64A—C64—H64C109.5
H24B—C24—H24C109.5H64B—C64—H64C109.5
C21—C25—H25A109.5C61—C65—H65A109.5
C21—C25—H25B109.5C61—C65—H65B109.5
H25A—C25—H25B109.5H65A—C65—H65B109.5
C21—C25—H25C109.5C61—C65—H65C109.5
H25A—C25—H25C109.5H65A—C65—H65C109.5
H25B—C25—H25C109.5H65B—C65—H65C109.5
C23—C26—H26A109.5C63—C66—H66A109.5
C23—C26—H26B109.5C63—C66—H66B109.5
H26A—C26—H26B109.5H66A—C66—H66B109.5
C23—C26—H26C109.5C63—C66—H66C109.5
H26A—C26—H26C109.5H66A—C66—H66C109.5
H26B—C26—H26C109.5H66B—C66—H66C109.5
O3—S1—O4119.97 (6)O43—S41—O44120.07 (7)
O3—S1—N16107.03 (6)O43—S41—N56107.25 (6)
O4—S1—N16106.59 (6)O44—S41—N56106.04 (6)
O3—S1—C27108.37 (6)O43—S41—C67107.92 (7)
O4—S1—C27108.63 (6)O44—S41—C67108.72 (7)
N16—S1—C27105.32 (6)N56—S41—C67106.01 (6)
C28—C27—C32120.73 (13)C68—C67—C72120.67 (13)
C28—C27—S1120.36 (11)C68—C67—S41119.46 (11)
C32—C27—S1118.59 (10)C72—C67—S41119.66 (11)
C27—C28—C29119.14 (13)C67—C68—C69119.24 (15)
C27—C28—H28120.4C67—C68—H68120.4
C29—C28—H28120.4C69—C68—H68120.4
C28—C29—C30121.16 (13)C70—C69—C68121.12 (15)
C28—C29—H29119.4C70—C69—H69119.4
C30—C29—H29119.4C68—C69—H69119.4
C31—C30—C29118.66 (13)C71—C70—C69118.12 (15)
C31—C30—C33120.52 (15)C71—C70—C73122.02 (17)
C29—C30—C33120.83 (14)C69—C70—C73119.85 (17)
C30—C31—C32121.26 (14)C70—C71—C72122.16 (15)
C30—C31—H31119.4C70—C71—H71118.9
C32—C31—H31119.4C72—C71—H71118.9
C31—C32—C27119.04 (13)C71—C72—C67118.66 (14)
C31—C32—H32120.5C71—C72—H72120.7
C27—C32—H32120.5C67—C72—H72120.7
C30—C33—H33A109.5C70—C73—H73A109.5
C30—C33—H33B109.5C70—C73—H73B109.5
H33A—C33—H33B109.5H73A—C73—H73B109.5
C30—C33—H33C109.5C70—C73—H73C109.5
H33A—C33—H33C109.5H73A—C73—H73C109.5
H33B—C33—H33C109.5H73B—C73—H73C109.5
 

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