Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
1-Hydro­xy­piperidinium 16-hydroxy-6,6-penta­methyl­ene-11,13,19-tri­phenyl-19-(1-piperidiniumoxy)-8,10,12,14,15,17,18,20-octaoxa-6-azonia-11,13,16-tribora-7,9,19-triboratatri­spiro[5.0.1.5.3.3]­icosane diethyl ether hemisolvate, C33H49B6N3O11·0.5C4H10O, contains a tetracyclic ring system, with two boroxine, a BOBON, and a piperidinium ring spiro-fused; the diethyl ether solvent mol­ecule is disordered over an inversion centre.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680200380X/om6081sup1.cif
Contains datablocks global, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680200380X/om6081IIsup2.hkl
Contains datablock II

CCDC reference: 183788

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in solvent or counterion
  • R factor = 0.043
  • wR factor = 0.102
  • Data-to-parameter ratio = 16.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.87 From the CIF: _reflns_number_total 8500 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 9876 Completeness (_total/calc) 86.07% Alert B: < 90% complete (theta max?) PLAT_213 Alert B Atom C2 has ADP max/min Ratio ........... 4.10 prolate
Yellow Alert Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ....................... 14.00 Perc.
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: D*TREK (Molecular Structure Corporation, 1997); cell refinement: D*TREK; data reduction: TEXSAN (Molecular Structure Corporation, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.

(II) top
Crystal data top
C5H12NO+·C28H37B6N2O10·0.5C4H10OZ = 2
Mr = 765.68F(000) = 814
Triclinic, P1Dx = 1.226 Mg m3
a = 10.636 (2) ÅMo Kα radiation, λ = 0.7107 Å
b = 15.340 (2) ÅCell parameters from 9653 reflections
c = 15.545 (2) Åθ = 2.3–27.9°
α = 105.467 (2)°µ = 0.09 mm1
β = 107.949 (4)°T = 173 K
γ = 109.453 (2)°Chip, colorless
V = 2073.3 (5) Å30.40 × 0.30 × 0.20 mm
Data collection top
Quantum CCD
diffractometer
8500 independent reflections
Radiation source: X-ray tube5491 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.038
CCD scansθmax = 27.9°, θmin = 2.3°
Absorption correction: multi-scan
d*TREK (Molecular Structure Corporation, 1997)
h = 1213
Tmin = 0.96, Tmax = 0.98k = 1917
19307 measured reflectionsl = 2018
Refinement top
Refinement on F22 restraints
Least-squares matrix: full0 constraints
R[F2 > 2σ(F2)] = 0.043H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.102Weighting scheme based on measured s.u.'s w = 1/[σ2(Fo2)]
S = 1.41(Δ/σ)max = 0.036
8500 reflectionsΔρmax = 0.49 e Å3
527 parametersΔρmin = 0.49 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.0879 (1)0.66068 (7)0.68249 (6)0.0194 (2)
O20.0982 (1)0.55593 (7)0.77181 (7)0.0231 (3)
O30.1269 (1)0.63697 (7)0.76185 (6)0.0189 (2)
O40.1590 (1)0.77887 (6)0.72005 (6)0.0171 (2)
O50.1453 (1)0.74887 (7)0.55634 (6)0.0290 (3)
O60.0380 (1)0.60865 (6)0.59149 (6)0.0202 (2)
O70.3276 (1)0.90565 (6)0.69225 (6)0.0176 (2)
O80.1628 (1)0.95341 (7)0.59987 (7)0.0278 (3)
O90.3822 (1)0.97103 (7)0.57224 (6)0.0281 (3)
O100.0598 (1)0.58618 (8)0.44014 (7)0.0351 (3)
O110.5066 (1)0.93379 (7)0.86520 (7)0.0315 (3)
O121.00001.00001.00000.0953 (9)
N10.0808 (1)0.88197 (9)0.63036 (8)0.0253 (3)
N20.3244 (1)0.86917 (8)0.50256 (8)0.0217 (3)
N30.4239 (1)0.83355 (8)0.85447 (8)0.0211 (3)
C10.0709 (2)0.8169 (1)0.5477 (1)0.0469 (5)
C20.1631 (2)0.8770 (2)0.5360 (2)0.0813 (7)
C30.1666 (3)0.9289 (2)0.6330 (2)0.0829 (8)
C40.0114 (2)0.9976 (2)0.7093 (2)0.0638 (7)
C50.0753 (2)0.9380 (1)0.7228 (1)0.0348 (5)
C60.2447 (2)0.8589 (1)0.40064 (9)0.0270 (4)
C70.1817 (2)0.7499 (1)0.3279 (1)0.0325 (4)
C80.3017 (2)0.7165 (1)0.3346 (1)0.0348 (4)
C90.3876 (2)0.7327 (1)0.4404 (1)0.0324 (4)
C100.4482 (2)0.8420 (1)0.5118 (1)0.0297 (4)
C110.3313 (2)0.5700 (1)0.6890 (1)0.0226 (4)
C120.4116 (2)0.6008 (1)0.6245 (1)0.0305 (4)
C130.5615 (2)0.5704 (1)0.5967 (1)0.0393 (5)
C140.6348 (2)0.5081 (1)0.6330 (1)0.0410 (5)
C150.5595 (2)0.4763 (1)0.6963 (1)0.0420 (5)
C160.4092 (2)0.5070 (1)0.7245 (1)0.0327 (5)
C170.1155 (2)0.5202 (1)0.85116 (9)0.0191 (3)
C180.0461 (2)0.4690 (1)0.8983 (1)0.0259 (4)
C190.1084 (2)0.4206 (1)0.9495 (1)0.0343 (4)
C200.2395 (2)0.4213 (1)0.9535 (1)0.0390 (5)
C210.3097 (2)0.4700 (1)0.9067 (1)0.0377 (5)
C220.2482 (2)0.5192 (1)0.8565 (1)0.0282 (4)
C230.4291 (2)1.0954 (1)0.73009 (9)0.0196 (3)
C240.5754 (2)1.1257 (1)0.7946 (1)0.0289 (4)
C250.6664 (2)1.2242 (1)0.8673 (1)0.0402 (4)
C260.6144 (2)1.2953 (1)0.8766 (1)0.0442 (4)
C270.4717 (2)1.2683 (1)0.8136 (1)0.0403 (5)
C280.3802 (2)1.1695 (1)0.7409 (1)0.0277 (4)
C290.4366 (2)0.8381 (1)0.9535 (1)0.0274 (4)
C300.5919 (2)0.8637 (1)1.0215 (1)0.0369 (4)
C310.6393 (2)0.7879 (1)0.9754 (1)0.0491 (5)
C320.6288 (2)0.7857 (1)0.8749 (1)0.0456 (5)
C330.4750 (2)0.7631 (1)0.8071 (1)0.0307 (4)
C340.9342 (5)1.0770 (5)0.9740 (4)0.092 (2)0.500
C350.9394 (4)1.1391 (3)1.0490 (3)0.130 (1)
C361.0100 (6)0.9432 (5)0.9389 (5)0.105 (2)0.500
B10.1643 (2)0.5989 (1)0.7150 (1)0.0193 (4)
B20.0468 (2)0.5745 (1)0.7922 (1)0.0173 (4)
B30.0575 (2)0.6723 (1)0.6893 (1)0.0171 (4)
B40.1826 (2)0.8220 (1)0.6529 (1)0.0184 (4)
B50.0795 (2)0.6459 (1)0.5298 (1)0.0217 (4)
B60.3248 (2)0.9794 (1)0.6504 (1)0.0198 (4)
H10.06290.79100.48580.056*
H20.12190.75960.56130.056*
H30.11910.92850.51390.097*
H40.26500.82970.48590.097*
H50.22160.96830.62350.100*
H60.21450.87780.65420.100*
H70.03551.04920.68800.077*
H80.01171.03080.77240.077*
H90.02950.88850.74640.042*
H100.17720.98520.77280.042*
H110.16390.87720.39720.032*
H120.31370.90410.38390.032*
H130.10850.70580.34280.039*
H140.13330.74410.26040.039*
H150.25630.64440.29100.042*
H160.36990.75620.31370.042*
H170.32150.68780.45900.039*
H180.47020.71640.44430.039*
H190.51890.88690.49590.035*
H200.49830.84990.57990.035*
H210.36060.64500.59830.036*
H220.61520.59300.55130.047*
H230.74070.48660.61360.049*
H240.61190.43180.72170.050*
H250.35660.48400.77010.039*
H260.04810.46720.89530.031*
H270.05830.38590.98270.041*
H280.28310.38720.98960.047*
H290.40290.47010.90880.045*
H300.29940.55400.82380.034*
H310.61511.07630.78850.035*
H320.76821.24280.91210.048*
H330.67851.36470.92770.053*
H340.43371.31860.81950.048*
H350.27881.15180.69640.033*
H360.41030.89020.98320.033*
H370.36810.77200.94570.033*
H380.65980.93181.03310.044*
H390.59520.86231.08480.044*
H400.74200.80751.01920.059*
H410.57460.72040.96680.059*
H420.69950.85180.88440.055*
H430.65330.73300.84420.055*
H440.40640.69340.79060.037*
H450.47530.77000.74630.037*
H460.320 (2)0.811 (1)0.810 (1)0.025 (4)*
H470.435 (2)0.929 (2)0.792 (2)0.088 (7)*
H480.257 (2)0.824 (1)0.518 (1)0.031 (4)*
H490.029 (2)0.524 (2)0.434 (1)0.066 (6)*
H500.99081.11520.94620.109*0.500
H510.82951.03600.92390.109*0.500
H521.04081.18071.09860.156*0.500
H530.89721.18301.02800.156*0.500
H540.87891.10181.07580.156*0.500
H550.91590.90500.88490.136*0.500
H561.08490.98510.92480.136*0.500
H571.01031.18961.03820.156*0.500
H580.93121.17231.10880.156*0.500
H590.84051.10770.99130.156*0.500
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0194 (5)0.0194 (5)0.0248 (5)0.0088 (4)0.0115 (4)0.0144 (4)
O20.0229 (5)0.0262 (5)0.0324 (5)0.0129 (4)0.0170 (4)0.0211 (4)
O30.0186 (5)0.0172 (5)0.0244 (5)0.0075 (4)0.0101 (4)0.0132 (4)
O40.0215 (5)0.0102 (4)0.0169 (4)0.0034 (4)0.0087 (4)0.0062 (3)
O50.0472 (7)0.0098 (5)0.0215 (5)0.0011 (4)0.0192 (4)0.0046 (4)
O60.0268 (6)0.0105 (4)0.0209 (4)0.0033 (4)0.0133 (4)0.0065 (4)
O70.0197 (5)0.0106 (4)0.0213 (4)0.0043 (4)0.0085 (4)0.0087 (4)
O80.0235 (5)0.0195 (5)0.0322 (5)0.0024 (4)0.0034 (4)0.0187 (4)
O90.0425 (7)0.0084 (4)0.0235 (5)0.0002 (4)0.0179 (4)0.0033 (4)
O100.0609 (8)0.0113 (5)0.0289 (5)0.0038 (5)0.0298 (5)0.0063 (4)
O110.0329 (6)0.0176 (5)0.0298 (5)0.0027 (5)0.0040 (5)0.0124 (4)
O120.065 (2)0.098 (2)0.076 (2)0.013 (1)0.015 (1)0.020 (1)
N10.0185 (6)0.0190 (6)0.0307 (6)0.0024 (5)0.0038 (5)0.0154 (5)
N20.0299 (7)0.0092 (5)0.0190 (5)0.0017 (5)0.0114 (5)0.0043 (4)
N30.0204 (7)0.0163 (6)0.0217 (5)0.0047 (5)0.0061 (5)0.0090 (5)
C10.0234 (9)0.038 (1)0.052 (1)0.0047 (7)0.0066 (7)0.0294 (8)
C20.020 (1)0.073 (2)0.131 (2)0.004 (1)0.008 (1)0.084 (1)
C30.048 (1)0.073 (2)0.164 (2)0.042 (1)0.047 (1)0.079 (2)
C40.047 (1)0.044 (1)0.131 (2)0.0333 (9)0.050 (1)0.050 (1)
C50.037 (1)0.0294 (9)0.0525 (9)0.0210 (8)0.0283 (8)0.0195 (7)
C60.0361 (9)0.0183 (7)0.0216 (6)0.0084 (7)0.0092 (6)0.0100 (6)
C70.043 (1)0.0198 (7)0.0216 (7)0.0058 (7)0.0101 (7)0.0060 (6)
C80.049 (1)0.0180 (7)0.0365 (8)0.0078 (7)0.0280 (7)0.0082 (6)
C90.037 (1)0.0235 (8)0.0469 (8)0.0146 (7)0.0261 (7)0.0190 (7)
C100.0279 (9)0.0251 (8)0.0318 (8)0.0070 (7)0.0112 (6)0.0141 (6)
C110.0256 (8)0.0214 (7)0.0274 (7)0.0126 (6)0.0168 (6)0.0108 (6)
C120.0292 (8)0.0383 (9)0.0350 (8)0.0186 (7)0.0181 (7)0.0215 (7)
C130.0297 (9)0.054 (1)0.0427 (9)0.0256 (9)0.0141 (7)0.0249 (8)
C140.0227 (9)0.047 (1)0.055 (1)0.0169 (8)0.0198 (8)0.0181 (8)
C150.0331 (9)0.047 (1)0.070 (1)0.0227 (8)0.0366 (9)0.0359 (9)
C160.0319 (9)0.0380 (9)0.0512 (9)0.0224 (8)0.0283 (8)0.0301 (8)
C170.0230 (7)0.0126 (6)0.0167 (6)0.0054 (6)0.0066 (5)0.0049 (5)
C180.0262 (8)0.0215 (7)0.0244 (7)0.0056 (6)0.0079 (6)0.0119 (6)
C190.044 (1)0.0266 (8)0.0315 (8)0.0117 (7)0.0124 (7)0.0205 (7)
C200.049 (1)0.0309 (9)0.0383 (8)0.0239 (8)0.0091 (8)0.0207 (7)
C210.043 (1)0.043 (1)0.0433 (9)0.0313 (9)0.0196 (8)0.0239 (8)
C220.0326 (9)0.0280 (8)0.0313 (8)0.0172 (7)0.0158 (7)0.0156 (6)
C230.0259 (8)0.0135 (6)0.0166 (6)0.0035 (6)0.0101 (5)0.0082 (5)
C240.0279 (8)0.0208 (7)0.0294 (7)0.0025 (6)0.0093 (6)0.0130 (6)
C250.034 (1)0.0318 (9)0.0244 (7)0.0084 (7)0.0024 (6)0.0109 (6)
C260.063 (1)0.0174 (8)0.0235 (8)0.0065 (8)0.0176 (7)0.0006 (6)
C270.068 (1)0.0165 (7)0.0425 (9)0.0161 (8)0.0342 (8)0.0123 (7)
C280.0381 (9)0.0171 (7)0.0280 (7)0.0098 (6)0.0161 (6)0.0108 (6)
C290.0312 (8)0.0269 (8)0.0223 (7)0.0092 (7)0.0122 (6)0.0118 (6)
C300.0323 (9)0.0372 (9)0.0275 (8)0.0049 (7)0.0034 (6)0.0193 (7)
C310.028 (1)0.048 (1)0.065 (1)0.0172 (9)0.0061 (8)0.0327 (9)
C320.0321 (9)0.042 (1)0.066 (1)0.0212 (9)0.0242 (8)0.0179 (9)
C330.0340 (9)0.0249 (8)0.0335 (8)0.0138 (7)0.0175 (7)0.0083 (6)
C340.035 (2)0.142 (4)0.089 (3)0.008 (3)0.013 (2)0.091 (3)
C350.087 (2)0.134 (3)0.144 (3)0.042 (2)0.039 (2)0.044 (3)
C360.032 (3)0.088 (4)0.143 (6)0.004 (3)0.044 (3)0.001 (3)
B10.0251 (8)0.0171 (8)0.0187 (7)0.0106 (7)0.0117 (6)0.0080 (6)
B20.0210 (8)0.0131 (7)0.0163 (7)0.0062 (6)0.0088 (6)0.0051 (6)
B30.0197 (8)0.0135 (7)0.0181 (7)0.0053 (6)0.0091 (6)0.0081 (6)
B40.0224 (8)0.0117 (7)0.0183 (7)0.0046 (6)0.0087 (6)0.0064 (5)
B50.0259 (9)0.0122 (7)0.0225 (7)0.0026 (7)0.0124 (7)0.0066 (6)
B60.0240 (8)0.0125 (7)0.0187 (7)0.0045 (6)0.0074 (6)0.0078 (5)
Geometric parameters (Å, º) top
O1—B11.345 (2)C11—C161.399 (2)
O1—B31.464 (2)C11—B11.567 (2)
O2—B11.394 (2)C12—C131.385 (2)
O2—B21.385 (2)C12—H210.98
O3—B21.347 (2)C13—C141.380 (3)
O3—B31.480 (2)C13—H220.98
O4—B31.468 (2)C14—C151.370 (3)
O4—B41.418 (2)C14—H230.98
O5—B41.452 (2)C15—C161.388 (3)
O5—B51.376 (2)C15—H240.98
O6—B31.479 (2)C16—H250.98
O6—B51.352 (2)C17—C181.397 (2)
O7—B41.443 (2)C17—C221.393 (2)
O7—B61.451 (2)C17—B21.571 (2)
O8—N11.443 (2)C18—C191.394 (2)
O8—B61.512 (2)C18—H260.98
O9—N21.428 (2)C19—C201.372 (3)
O9—B61.514 (2)C19—H270.98
O10—B51.355 (2)C20—C211.379 (3)
O10—H490.87 (3)C20—H280.98
O11—N31.428 (2)C21—C221.391 (3)
O11—H471.12 (3)C21—H290.98
O12—C341.636 (8)C22—H300.98
O12—C361.16 (1)C23—C241.397 (2)
N1—C11.488 (2)C23—C281.391 (2)
N1—C51.494 (2)C23—B61.611 (2)
N1—B41.656 (2)C24—C251.392 (2)
N2—C61.484 (2)C24—H310.98
N2—C101.486 (2)C25—C261.372 (3)
N2—H480.96 (2)C25—H320.98
N3—C291.484 (2)C26—C271.373 (3)
N3—C331.490 (2)C26—H330.98
N3—H460.98 (2)C27—C281.395 (2)
C1—C21.558 (4)C27—H340.98
C1—H10.98C28—H350.98
C1—H20.98C29—C301.506 (3)
C2—C31.524 (4)C29—H360.98
C2—H30.98C29—H370.98
C2—H40.98C30—C311.513 (3)
C3—C41.487 (4)C30—H380.98
C3—H50.98C30—H390.98
C3—H60.98C31—C321.521 (3)
C4—C51.508 (3)C31—H400.98
C4—H70.98C31—H410.98
C4—H80.98C32—C331.507 (3)
C5—H90.98C32—H420.98
C5—H100.98C32—H430.98
C6—C71.517 (2)C33—H440.98
C6—H110.98C33—H450.98
C6—H120.98C34—C351.267 (8)
C7—C81.512 (3)C34—H500.98
C7—H130.98C34—H510.99
C7—H140.98C35—C36i1.56 (1)
C8—C91.518 (3)C35—H520.96
C8—H150.98C35—H530.99
C8—H160.98C35—H540.98
C9—C101.519 (2)C35—H570.98
C9—H170.98C35—H580.98
C9—H180.98C35—H591.00
C10—H190.98C36—H550.94
C10—H200.98C36—H560.97
C11—C121.397 (2)
O3···N33.111 (2)O10···B3ii3.497 (2)
O3···C333.293 (2)O10···B5ii3.590 (2)
O3···O10ii3.379 (2)O11···C243.346 (2)
O3···C293.395 (2)O11···B43.427 (2)
O4···N32.621 (2)O11···C29iii3.582 (2)
O4···O113.249 (2)N3···B43.299 (2)
O4···C333.332 (2)N3···B33.452 (2)
O4···C293.545 (2)C3···C10iv3.518 (3)
O6···O10ii2.662 (2)C7···C18ii3.541 (2)
O6···O6ii3.404 (2)C8···C25v3.574 (2)
O6···B5ii3.426 (2)C12···C13vi3.589 (3)
O7···O112.592 (2)C13···C33iv3.590 (3)
O7···N33.046 (2)C18···C18vii3.577 (3)
O10···B2ii3.358 (2)C25···C29iii3.531 (2)
B1—O1—B3122.1 (1)C19—C18—H26119.4
B1—O2—B2119.4 (1)C18—C19—C20120.2 (2)
B2—O3—B3121.8 (1)C18—C19—H27119.9
B3—O4—B4123.9 (1)C20—C19—H27119.9
B4—O5—B5122.4 (1)C19—C20—C21119.9 (2)
B3—O6—B5124.0 (1)C19—C20—H28120.1
B4—O7—B6112.2 (1)C21—C20—H28120.0
N1—O8—B6108.3 (1)C20—C21—C22119.8 (2)
N2—O9—B6113.5 (1)C20—C21—H29120.1
B5—O10—H49109 (1)C22—C21—H29120.1
N3—O11—H4799 (1)C17—C22—C21121.8 (2)
C34—O12—C36119.9 (5)C17—C22—H30119.1
O8—N1—C1107.8 (1)C21—C22—H30119.1
O8—N1—C5109.7 (1)C24—C23—C28116.5 (1)
O8—N1—B4102.4 (1)C24—C23—B6120.3 (2)
C1—N1—C5111.1 (2)C28—C23—B6123.2 (2)
C1—N1—B4114.7 (1)C23—C24—C25121.8 (2)
C5—N1—B4110.8 (1)C23—C24—H31119.1
O9—N2—C6109.9 (1)C25—C24—H31119.1
O9—N2—C10109.0 (1)C24—C25—C26120.3 (2)
O9—N2—H48109 (1)C24—C25—H32119.8
C6—N2—C10111.7 (1)C26—C25—H32119.9
C6—N2—H48109 (1)C25—C26—C27119.3 (2)
C10—N2—H48108 (1)C25—C26—H33120.4
O11—N3—C29108.3 (1)C27—C26—H33120.3
O11—N3—C33110.5 (1)C26—C27—C28120.4 (2)
O11—N3—H46107 (1)C26—C27—H34119.9
C29—N3—C33113.1 (1)C28—C27—H34119.7
C29—N3—H46109.6 (9)C23—C28—C27121.7 (2)
C33—N3—H46108 (1)C23—C28—H35119.2
N1—C1—C2111.6 (2)C27—C28—H35119.1
N1—C1—H1108.9N3—C29—C30111.3 (1)
N1—C1—H2108.9N3—C29—H36109.0
C2—C1—H1109.0N3—C29—H37109.1
C2—C1—H2109.0C30—C29—H36109.0
H1—C1—H2109.3C30—C29—H37109.0
C1—C2—C3112.0 (2)H36—C29—H37109.4
C1—C2—H3108.8C29—C30—C31110.4 (2)
C1—C2—H4108.7C29—C30—H38109.2
C3—C2—H3109.0C29—C30—H39109.2
C3—C2—H4108.9C31—C30—H38109.2
H3—C2—H4109.4C31—C30—H39109.3
C2—C3—C4108.3 (2)H38—C30—H39109.5
C2—C3—H5109.6C30—C31—C32110.2 (2)
C2—C3—H6109.7C30—C31—H40109.3
C4—C3—H5109.8C30—C31—H41109.3
C4—C3—H6109.8C32—C31—H40109.3
H5—C3—H6109.7C32—C31—H41109.4
C3—C4—C5110.2 (2)H40—C31—H41109.4
C3—C4—H7109.4C31—C32—C33111.2 (2)
C3—C4—H8109.3C31—C32—H42109.1
C5—C4—H7109.3C31—C32—H43109.1
C5—C4—H8109.3C33—C32—H42109.0
H7—C4—H8109.4C33—C32—H43109.0
N1—C5—C4114.1 (2)H42—C32—H43109.5
N1—C5—H9108.3N3—C33—C32111.8 (1)
N1—C5—H10108.2N3—C33—H44108.9
C4—C5—H9108.3N3—C33—H45108.9
C4—C5—H10108.4C32—C33—H44108.9
H9—C5—H10109.4C32—C33—H45108.9
N2—C6—C7109.2 (1)H44—C33—H45109.5
N2—C6—H11109.5O12—C34—C35113.0 (4)
N2—C6—H12109.6O12—C34—H50109.3
C7—C6—H11109.6O12—C34—H51108.5
C7—C6—H12109.6C35—C34—H50108.6
H11—C6—H12109.4C35—C34—H51108.4
C6—C7—C8111.4 (1)H50—C34—H51108.9
C6—C7—H13109.0C34—C35—H52110.0
C6—C7—H14109.0C34—C35—H53108.8
C8—C7—H13109.0C34—C35—H54109.6
C8—C7—H14109.0C36i—C35—H57110.6
H13—C7—H14109.4C36i—C35—H58109.3
C7—C8—C9110.5 (1)C36i—C35—H59110.6
C7—C8—H15109.3H52—C35—H53109.5
C7—C8—H16109.2H52—C35—H54110.7
C9—C8—H15109.2H53—C35—H54108.2
C9—C8—H16109.1H57—C35—H58109.8
H15—C8—H16109.5H57—C35—H59108.3
C8—C9—C10110.8 (1)H58—C35—H59108.2
C8—C9—H17109.1O12—C36—C35i125.5 (8)
C8—C9—H18109.1O12—C36—H55107.1
C10—C9—H17109.2O12—C36—H56105.1
C10—C9—H18109.1C35i—C36—H55103.0
H17—C9—H18109.5C35i—C36—H56102.2
N2—C10—C9109.6 (1)H55—C36—H56114.3
N2—C10—H19109.4O1—B1—O2121.1 (2)
N2—C10—H20109.4O1—B1—C11121.8 (2)
C9—C10—H19109.5O2—B1—C11117.1 (1)
C9—C10—H20109.4O2—B2—O3121.0 (2)
H19—C10—H20109.5O2—B2—C17118.4 (1)
C12—C11—C16117.0 (2)O3—B2—C17120.6 (2)
C12—C11—B1121.5 (1)O1—B3—O3111.7 (1)
C16—C11—B1121.4 (2)O1—B3—O4111.1 (1)
C11—C12—C13121.7 (2)O1—B3—O6108.6 (1)
C11—C12—H21119.2O3—B3—O4107.8 (1)
C13—C12—H21119.1O3—B3—O6107.1 (1)
C12—C13—C14119.8 (2)O4—B3—O6110.5 (1)
C12—C13—H22120.1O4—B4—O5114.3 (1)
C14—C13—H22120.2O4—B4—O7114.5 (1)
C13—C14—C15120.1 (2)O4—B4—N1111.5 (1)
C13—C14—H23120.0O5—B4—O7110.7 (1)
C15—C14—H23120.0O5—B4—N1105.4 (1)
C14—C15—C16120.2 (2)O7—B4—N199.0 (1)
C14—C15—H24119.9O5—B5—O6120.4 (1)
C16—C15—H24119.9O5—B5—O10116.4 (1)
C11—C16—C15121.3 (2)O6—B5—O10123.1 (1)
C11—C16—H25119.4O7—B6—O8105.1 (1)
C15—C16—H25119.3O7—B6—O9112.8 (1)
C18—C17—C22117.0 (2)O7—B6—C23113.8 (1)
C18—C17—B2122.2 (2)O8—B6—O9107.6 (1)
C22—C17—B2120.8 (1)O8—B6—C23114.1 (1)
C17—C18—C19121.3 (2)O9—B6—C23103.5 (1)
C17—C18—H26119.3
O1—B1—O2—B22.2 (2)N1—O8—B6—C23113.5 (1)
O1—B1—C11—C125.1 (2)N1—C1—C2—C353.6 (3)
O1—B1—C11—C16178.9 (2)N1—C5—C4—C358.7 (3)
O1—B3—O3—B219.0 (2)N1—B4—O4—B397.4 (2)
O1—B3—O4—B495.1 (2)N1—B4—O5—B5117.0 (2)
O1—B3—O6—B5108.1 (2)N1—B4—O7—B629.9 (1)
O2—B1—O1—B311.0 (2)N2—O9—B6—C23169.0 (1)
O2—B1—C11—C12173.6 (1)N2—C6—C7—C857.0 (2)
O2—B1—C11—C162.3 (2)N2—C10—C9—C856.8 (2)
O2—B2—O3—B312.4 (2)N3—C29—C30—C3156.6 (2)
O2—B2—C17—C1811.6 (2)N3—C33—C32—C3153.2 (2)
O2—B2—C17—C22166.9 (1)C1—N1—O8—B6150.2 (1)
O3—B2—O2—B13.0 (2)C1—N1—C5—C453.2 (2)
O3—B2—C17—C18168.9 (1)C1—C2—C3—C457.7 (3)
O3—B2—C17—C2212.6 (2)C2—C1—N1—C549.4 (2)
O3—B3—O1—B118.3 (2)C2—C1—N1—B4176.0 (2)
O3—B3—O4—B4142.2 (1)C2—C3—C4—C559.1 (3)
O3—B3—O6—B5131.2 (2)C4—C5—N1—B4178.1 (2)
O4—B3—O1—B1138.7 (1)C5—N1—O8—B688.8 (2)
O4—B3—O3—B2141.3 (1)C6—N2—O9—B6120.9 (1)
O4—B3—O6—B514.0 (2)C6—N2—C10—C960.2 (2)
O4—B4—O5—B55.9 (2)C6—C7—C8—C955.0 (2)
O4—B4—O7—B6148.6 (1)C7—C6—N2—C1059.9 (2)
O4—B4—N1—O8156.2 (1)C7—C8—C9—C1054.7 (2)
O4—B4—N1—C187.4 (2)C10—N2—O9—B6116.4 (1)
O4—B4—N1—C539.3 (2)C11—C12—C13—C140.0 (3)
O5—B4—O4—B322.1 (2)C11—C16—C15—C140.4 (3)
O5—B4—O7—B680.4 (2)C11—B1—O1—B3167.7 (1)
O5—B4—N1—O879.2 (1)C11—B1—O2—B2176.5 (1)
O5—B4—N1—C137.2 (2)C12—C11—C16—C150.2 (3)
O5—B4—N1—C5163.9 (1)C12—C13—C14—C150.1 (3)
O5—B5—O6—B30.4 (3)C13—C12—C11—C160.1 (3)
O6—B3—O1—B199.6 (2)C13—C12—C11—B1176.0 (2)
O6—B3—O3—B299.8 (2)C13—C14—C15—C160.3 (3)
O6—B3—O4—B425.4 (2)C15—C16—C11—B1175.9 (2)
O6—B5—O5—B44.4 (3)C17—C18—C19—C200.9 (3)
O7—B4—O4—B3151.2 (1)C17—C22—C21—C200.5 (3)
O7—B4—O5—B5136.9 (2)C17—B2—O2—B1176.5 (1)
O7—B4—N1—O835.2 (1)C17—B2—O3—B3167.1 (1)
O7—B4—N1—C1151.6 (1)C18—C17—C22—C210.3 (2)
O7—B4—N1—C581.6 (1)C18—C19—C20—C210.0 (3)
O7—B6—O8—N111.9 (2)C19—C18—C17—C221.0 (2)
O7—B6—O9—N245.6 (2)C19—C18—C17—B2179.5 (1)
O7—B6—C23—C2448.2 (2)C19—C20—C21—C220.7 (3)
O7—B6—C23—C28130.1 (2)C21—C22—C17—B2178.8 (2)
O8—N1—C1—C270.7 (2)C23—C24—C25—C261.0 (3)
O8—N1—C5—C465.8 (2)C23—C28—C27—C260.3 (3)
O8—B6—O7—B414.0 (2)C23—B6—O7—B4139.5 (1)
O8—B6—O9—N269.9 (2)C24—C23—C28—C271.1 (2)
O8—B6—C23—C24168.8 (1)C24—C25—C26—C270.2 (3)
O8—B6—C23—C289.4 (2)C25—C24—C23—C281.4 (2)
O9—N2—C6—C7179.0 (1)C25—C24—C23—B6177.0 (1)
O9—N2—C10—C9178.2 (1)C25—C26—C27—C280.2 (3)
O9—B6—O7—B4103.0 (1)C27—C28—C23—B6177.2 (1)
O9—B6—O8—N1132.3 (1)C29—N3—C33—C3252.7 (2)
O9—B6—C23—C2474.6 (2)C29—C30—C31—C3257.5 (2)
O9—B6—C23—C28107.1 (2)C30—C29—N3—C3354.4 (2)
O10—B5—O5—B4175.6 (2)C30—C31—C32—C3356.0 (2)
O10—B5—O6—B3179.6 (2)C34—O12—C36—C35i175.7 (4)
O11—N3—C29—C3068.5 (2)C35—C34—O12—C36175.3 (5)
O11—N3—C33—C3269.0 (2)B4—N1—O8—B628.9 (1)
Symmetry codes: (i) x+2, y+2, z+2; (ii) x, y+1, z+1; (iii) x+1, y+2, z+2; (iv) x1, y, z; (v) x+1, y+2, z+1; (vi) x1, y+1, z+1; (vii) x, y+1, z+2.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds