Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802004063/wn6086sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802004063/wn6086IIIsup2.hkl |
CCDC reference: 183781
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.005 Å
- H-atom completeness 97%
- R factor = 0.046
- wR factor = 0.059
- Data-to-parameter ratio = 11.1
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C26 H32 B2 N2 O4 Atom count from the _atom_site data: C26 H30.97 B2 N2 O4 CELLZ_01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C26 H32 B2 N2 O4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 104.00 104.00 0.00 H 128.00 123.88 4.12 B 8.00 8.00 0.00 N 8.00 8.00 0.00 O 16.00 16.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional?
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1989); program(s) used to solve structure: MITHRIL (Gilmore, 1984); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.
C20H26B2N2O3·C6H6O | F(000) = 976 |
Mr = 458.17 | Dx = 1.234 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54178 Å |
a = 10.448 (1) Å | Cell parameters from 25 reflections |
b = 17.276 (2) Å | θ = 41.9–50.3° |
c = 14.525 (1) Å | µ = 0.65 mm−1 |
β = 109.81 (1)° | T = 294 K |
V = 2466.6 (4) Å3 | Block, colorless |
Z = 4 | 0.50 × 0.40 × 0.30 mm |
Rigaku AFC-6S diffractometer | 3637 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.025 |
Graphite monochromator | θmax = 77.6°, θmin = 0.0° |
ω–2θ scans | h = 0→13 |
Absorption correction: ψ scan AFC6 (Molecular Structure Corporation, 1989) | k = 0→21 |
Tmin = 0.70, Tmax = 0.83 | l = −18→17 |
5565 measured reflections | 3 standard reflections every 300 reflections |
5081 independent reflections | intensity decay: 15.0% |
Refinement on F | 0 constraints |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.046 | Weighting scheme based on measured s.u.'s w = 1/10[σ2(Fo) + 0.015Fo2] |
wR(F2) = 0.059 | (Δ/σ)max = 0.01 |
S = 0.95 | Δρmax = 0.21 e Å−3 |
3637 reflections | Δρmin = −0.18 e Å−3 |
329 parameters | Extinction correction: TEXSAN (Molecular Structure Corporation, 1989), equ(3) Acta Cryst.(1968) A24, 213 |
0 restraints | Extinction coefficient: 6.5E-6 (4) |
Experimental. The scan width was (1.10 + 0.20tanθ)° with an ω scan speed of 32° per minute (up to 10 scans to achieve I/σ(I) > 40). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. Three standard reflections remained constant in intensity for about 80% of the data collection, but decreased gradually in intensity by about 15% in the last 20% of the measurements; a linear decay correction was applied to the latter data. |
Refinement. H1 refined isotropically (xyzB), other H fixed in calculated sites (H-atom parameters not refined). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.6494 (1) | 0.14860 (7) | 0.51075 (9) | 0.0532 (6) | |
O2 | 0.4284 (1) | 0.14032 (6) | 0.39505 (9) | 0.0504 (6) | |
O3 | 0.5204 (1) | 0.25904 (7) | 0.3684 (1) | 0.0614 (8) | |
O4 | 0.1624 (2) | 0.1604 (1) | 0.3071 (2) | 0.083 (1) | 0.75 |
O4A | 0.2491 (8) | 0.0221 (4) | 0.3412 (5) | 0.085 (4) | 0.25 |
N1 | 0.6608 (1) | 0.13980 (8) | 0.4143 (1) | 0.0508 (8) | |
N2 | 0.4995 (1) | 0.26334 (9) | 0.4627 (1) | 0.0558 (8) | |
C1 | 0.6880 (2) | 0.0562 (1) | 0.4020 (2) | 0.060 (1) | |
C2 | 0.8395 (2) | 0.0447 (1) | 0.4545 (2) | 0.068 (1) | |
C3 | 0.9006 (2) | 0.1257 (1) | 0.4733 (2) | 0.071 (1) | |
C4 | 0.7875 (2) | 0.1790 (1) | 0.4150 (2) | 0.061 (1) | |
C5 | 0.3675 (2) | 0.3042 (1) | 0.4462 (2) | 0.071 (1) | |
C6 | 0.3991 (3) | 0.3890 (1) | 0.4494 (2) | 0.075 (1) | 0.87 |
C6A | 0.388 (2) | 0.358 (1) | 0.507 (1) | 0.066 (4)* | 0.13 |
C7 | 0.5491 (3) | 0.3975 (1) | 0.5049 (2) | 0.070 (1) | 0.87 |
C7A | 0.544 (3) | 0.369 (2) | 0.543 (2) | 0.087 (6)* | 0.13 |
C8 | 0.6034 (2) | 0.3161 (1) | 0.5293 (2) | 0.068 (1) | |
C9 | 0.4585 (2) | 0.1550 (1) | 0.5829 (1) | 0.053 (1) | |
C10 | 0.3225 (2) | 0.1465 (1) | 0.5739 (1) | 0.059 (1) | |
C11 | 0.2818 (2) | 0.1374 (1) | 0.6544 (2) | 0.067 (1) | |
C12 | 0.3768 (2) | 0.1367 (2) | 0.7465 (2) | 0.081 (1) | |
C13 | 0.5123 (3) | 0.1432 (2) | 0.7581 (2) | 0.096 (1) | |
C14 | 0.5521 (2) | 0.1520 (2) | 0.6772 (2) | 0.077 (1) | |
C15 | 0.4848 (2) | 0.1552 (1) | 0.2324 (1) | 0.061 (1) | |
C16 | 0.4234 (2) | 0.0873 (1) | 0.1899 (2) | 0.068 (1) | |
C17 | 0.4135 (3) | 0.0666 (2) | 0.0955 (2) | 0.083 (1) | |
C18 | 0.4663 (3) | 0.1154 (2) | 0.0419 (2) | 0.092 (1) | |
C19 | 0.5256 (3) | 0.1837 (2) | 0.0812 (2) | 0.092 (1) | |
C20 | 0.5349 (2) | 0.2039 (1) | 0.1752 (2) | 0.077 (1) | |
C21 | 0.0838 (2) | 0.1022 (2) | 0.2785 (2) | 0.086 (1) | |
C22 | −0.0544 (3) | 0.1147 (3) | 0.2278 (2) | 0.120 (3) | |
C23 | −0.1395 (4) | 0.0508 (5) | 0.1984 (3) | 0.173 (4) | |
C24 | −0.0899 (7) | −0.0221 (4) | 0.2162 (4) | 0.183 (5) | |
C25 | 0.0438 (4) | −0.0341 (2) | 0.2665 (2) | 0.127 (3) | |
C26 | 0.1308 (3) | 0.0285 (2) | 0.2972 (2) | 0.090 (1) | |
B1 | 0.5046 (2) | 0.1691 (1) | 0.4912 (2) | 0.051 (1) | |
B2 | 0.5100 (2) | 0.1748 (1) | 0.3437 (2) | 0.053 (1) | |
H1 | 0.237 (4) | 0.155 (2) | 0.334 (3) | 0.089 (13)* | 0.75 |
H1A | 0.2926 | 0.0741 | 0.3494 | 0.094* | 0.25 |
H2 | 0.6356 | 0.0235 | 0.4314 | 0.072* | |
H3 | 0.6639 | 0.0435 | 0.3325 | 0.072* | |
H4 | 0.8555 | 0.0173 | 0.5165 | 0.082* | |
H5 | 0.8794 | 0.0152 | 0.4133 | 0.082* | |
H6 | 0.9292 | 0.1383 | 0.5431 | 0.086* | |
H7 | 0.9788 | 0.1297 | 0.4507 | 0.086* | |
H8 | 0.7886 | 0.1853 | 0.3482 | 0.073* | |
H9 | 0.7962 | 0.2298 | 0.4465 | 0.073* | |
H10 | 0.3017 | 0.2901 | 0.3823 | 0.085* | 0.87 |
H11 | 0.3305 | 0.2908 | 0.4978 | 0.085* | 0.87 |
H12 | 0.3775 | 0.4092 | 0.3827 | 0.090* | 0.87 |
H13 | 0.3463 | 0.4171 | 0.4828 | 0.090* | |
H14 | 0.5943 | 0.4235 | 0.4643 | 0.084* | 0.87 |
H15 | 0.5637 | 0.4274 | 0.5649 | 0.084* | |
H16 | 0.6160 | 0.3040 | 0.5977 | 0.082* | 0.87 |
H17 | 0.6904 | 0.3106 | 0.5182 | 0.082* | 0.87 |
H18 | 0.2534 | 0.1470 | 0.5085 | 0.071* | |
H19 | 0.1851 | 0.1314 | 0.6455 | 0.080* | |
H20 | 0.3481 | 0.1317 | 0.8038 | 0.098* | |
H21 | 0.5808 | 0.1416 | 0.8238 | 0.12* | |
H22 | 0.6493 | 0.1562 | 0.6867 | 0.092* | |
H23 | 0.3862 | 0.0525 | 0.2278 | 0.082* | |
H24 | 0.3697 | 0.0179 | 0.0671 | 0.10* | |
H25 | 0.4611 | 0.1009 | −0.0245 | 0.11* | |
H26 | 0.5617 | 0.2185 | 0.0426 | 0.11* | |
H27 | 0.5779 | 0.2531 | 0.2024 | 0.092* | |
H28 | −0.0906 | 0.1673 | 0.2133 | 0.14* | |
H29 | −0.2370 | 0.0587 | 0.1642 | 0.21* | |
H30 | −0.1509 | −0.0664 | 0.1925 | 0.22* | |
H31 | 0.0789 | −0.0870 | 0.2812 | 0.15* | |
H32 | 0.2277 | 0.0194 | 0.3329 | 0.11* | 0.75 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0397 (6) | 0.0631 (8) | 0.0547 (7) | 0.0049 (5) | 0.0132 (5) | −0.0014 (6) |
O2 | 0.0377 (6) | 0.0487 (6) | 0.0614 (7) | −0.0018 (5) | 0.0122 (5) | −0.0029 (5) |
O3 | 0.0574 (8) | 0.0480 (7) | 0.0758 (9) | 0.0004 (6) | 0.0186 (7) | 0.0071 (6) |
O4 | 0.045 (1) | 0.090 (2) | 0.099 (2) | 0.006 (1) | 0.002 (1) | −0.012 (1) |
O4A | 0.090 (5) | 0.065 (4) | 0.099 (5) | −0.010 (3) | 0.033 (4) | 0.004 (3) |
N1 | 0.0398 (8) | 0.0534 (8) | 0.0580 (9) | 0.0017 (6) | 0.0150 (6) | −0.0006 (7) |
N2 | 0.0462 (8) | 0.0488 (8) | 0.071 (1) | 0.0017 (6) | 0.0170 (7) | −0.0060 (7) |
C1 | 0.050 (1) | 0.055 (1) | 0.070 (1) | 0.0112 (8) | 0.015 (1) | −0.004 (1) |
C2 | 0.051 (1) | 0.082 (2) | 0.066 (1) | 0.018 (1) | 0.011 (1) | −0.000 (1) |
C3 | 0.040 (1) | 0.098 (2) | 0.073 (1) | 0.007 (1) | 0.014 (1) | −0.004 (1) |
C4 | 0.043 (1) | 0.071 (1) | 0.070 (1) | −0.0044 (9) | 0.0206 (9) | −0.002 (1) |
C5 | 0.052 (1) | 0.055 (1) | 0.101 (2) | 0.013 (1) | 0.023 (1) | −0.001 (1) |
C6 | 0.082 (2) | 0.052 (1) | 0.092 (2) | 0.012 (1) | 0.030 (2) | 0.002 (1) |
C7 | 0.090 (2) | 0.046 (1) | 0.073 (2) | −0.008 (1) | 0.026 (1) | −0.003 (1) |
C8 | 0.058 (1) | 0.054 (1) | 0.088 (2) | −0.009 (1) | 0.016 (1) | −0.014 (1) |
C9 | 0.043 (1) | 0.052 (1) | 0.063 (1) | −0.0008 (7) | 0.0162 (8) | −0.0049 (8) |
C10 | 0.044 (1) | 0.065 (1) | 0.064 (1) | −0.0013 (8) | 0.0143 (9) | −0.005 (1) |
C11 | 0.052 (1) | 0.079 (1) | 0.074 (1) | −0.007 (1) | 0.026 (1) | −0.007 (1) |
C12 | 0.073 (2) | 0.111 (2) | 0.064 (1) | −0.019 (1) | 0.026 (1) | −0.005 (1) |
C13 | 0.068 (2) | 0.152 (3) | 0.062 (1) | −0.028 (2) | 0.012 (1) | 0.005 (1) |
C14 | 0.048 (1) | 0.107 (2) | 0.072 (1) | −0.011 (1) | 0.013 (1) | 0.007 (1) |
C15 | 0.046 (1) | 0.061 (1) | 0.061 (1) | 0.0061 (8) | 0.0112 (9) | 0.0060 (9) |
C16 | 0.060 (1) | 0.078 (1) | 0.063 (1) | −0.002 (1) | 0.013 (1) | −0.004 (1) |
C17 | 0.074 (2) | 0.099 (2) | 0.067 (1) | 0.007 (1) | 0.010 (1) | −0.012 (1) |
C18 | 0.087 (2) | 0.127 (2) | 0.057 (1) | 0.032 (2) | 0.015 (1) | 0.007 (1) |
C19 | 0.097 (2) | 0.107 (2) | 0.077 (2) | 0.016 (2) | 0.032 (1) | 0.029 (2) |
C20 | 0.078 (2) | 0.080 (2) | 0.070 (1) | 0.005 (1) | 0.022 (1) | 0.017 (1) |
C21 | 0.050 (1) | 0.146 (3) | 0.062 (1) | −0.009 (2) | 0.019 (1) | −0.021 (2) |
C22 | 0.054 (2) | 0.232 (4) | 0.073 (2) | −0.000 (2) | 0.019 (1) | −0.025 (2) |
C23 | 0.063 (2) | 0.38 (1) | 0.076 (2) | −0.078 (4) | 0.029 (2) | −0.061 (5) |
C24 | 0.155 (6) | 0.323 (8) | 0.098 (3) | −0.153 (6) | 0.076 (4) | −0.077 (5) |
C25 | 0.144 (3) | 0.168 (3) | 0.089 (2) | −0.079 (3) | 0.068 (2) | −0.033 (2) |
C26 | 0.076 (2) | 0.135 (3) | 0.069 (1) | −0.032 (2) | 0.037 (1) | −0.018 (2) |
B1 | 0.037 (1) | 0.048 (1) | 0.062 (1) | 0.0011 (8) | 0.0113 (9) | −0.002 (1) |
B2 | 0.041 (1) | 0.049 (1) | 0.065 (1) | 0.0030 (8) | 0.011 (1) | 0.004 (1) |
O1—N1 | 1.454 (2) | C7A—C8 | 1.16 (3) |
O1—B1 | 1.485 (2) | C8—H16 | 0.98 |
O2—B1 | 1.441 (3) | C8—H17 | 0.98 |
O2—B2 | 1.438 (3) | C9—C10 | 1.390 (3) |
O3—N2 | 1.460 (2) | C9—C14 | 1.388 (3) |
O3—B2 | 1.494 (2) | C9—B1 | 1.581 (4) |
O4—C21 | 1.275 (4) | C10—C11 | 1.382 (4) |
O4—H1 | 0.75 (4) | C10—H18 | 0.98 |
O4A—C26 | 1.189 (8) | C11—C12 | 1.369 (3) |
O4A—H1A | 1.00 | C11—H19 | 0.98 |
N1—C1 | 1.494 (2) | C12—C13 | 1.372 (4) |
N1—C4 | 1.484 (2) | C12—H20 | 0.98 |
N1—B2 | 1.675 (2) | C13—C14 | 1.381 (4) |
N2—C5 | 1.495 (2) | C13—H21 | 0.98 |
N2—C8 | 1.494 (2) | C14—H22 | 0.98 |
N2—B1 | 1.676 (2) | C15—C16 | 1.378 (2) |
C1—C2 | 1.519 (3) | C15—C20 | 1.403 (3) |
C1—H2 | 0.98 | C15—B2 | 1.584 (3) |
C1—H3 | 0.98 | C16—C17 | 1.387 (4) |
C2—C3 | 1.524 (2) | C16—H23 | 0.98 |
C2—H4 | 0.98 | C17—C18 | 1.383 (5) |
C2—H5 | 0.98 | C17—H24 | 0.98 |
C3—C4 | 1.511 (3) | C18—C19 | 1.365 (5) |
C3—H6 | 0.98 | C18—H25 | 0.98 |
C3—H7 | 0.98 | C19—C20 | 1.380 (4) |
C4—H8 | 0.98 | C19—H26 | 0.98 |
C4—H9 | 0.98 | C20—H27 | 0.98 |
C5—C6 | 1.499 (2) | C21—C22 | 1.398 (3) |
C5—C6A | 1.25 (2) | C21—C26 | 1.359 (5) |
C5—H10 | 0.98 | C22—C23 | 1.391 (9) |
C5—H11 | 0.98 | C22—H28 | 0.98 |
C6—C7 | 1.507 (4) | C23—C24 | 1.35 (1) |
C6—H12 | 0.98 | C23—H29 | 0.98 |
C6—H13 | 0.98 | C24—C25 | 1.355 (7) |
C6A—C7A | 1.55 (4) | C24—H30 | 0.98 |
C7—C8 | 1.513 (3) | C25—C26 | 1.386 (5) |
C7—H14 | 0.98 | C25—H31 | 0.98 |
C7—H15 | 0.98 | C26—H32 | 0.98 |
O1···O4Ai | 3.592 (7) | C1···C11i | 3.483 (3) |
O2···O4 | 2.659 (2) | C1···C10i | 3.525 (2) |
O2···O4A | 2.702 (7) | C2···C2ii | 3.518 (4) |
O2···C21 | 3.483 (2) | C2···C11i | 3.556 (3) |
O2···C26 | 3.525 (3) | C6A···C22iii | 3.09 (1) |
O4···C5 | 3.451 (3) | C6A···C23iii | 3.29 (2) |
O4···B2 | 3.497 (3) | C7A···C22iii | 3.20 (3) |
O4A···C16 | 3.482 (9) | C7A···C21iii | 3.34 (3) |
O4A···C2i | 3.586 (9) | ||
N1—O1—B1 | 104.6 (1) | C10—C9—C14 | 116.4 (2) |
B1—O2—B2 | 97.5 (1) | C10—C9—B1 | 122.0 (1) |
N2—O3—B2 | 104.7 (2) | C14—C9—B1 | 121.5 (2) |
C21—O4—H1 | 121 (3) | C9—C10—C11 | 122.0 (1) |
C26—O4A—H1A | 109.3 | C9—C10—H18 | 119.0 |
O1—N1—C1 | 107.3 (2) | C11—C10—H18 | 119.0 |
O1—N1—C4 | 108.1 (1) | C10—C11—C12 | 119.9 (2) |
O1—N1—B2 | 100.7 (1) | C10—C11—H19 | 120.0 |
C1—N1—C4 | 103.7 (1) | C12—C11—H19 | 120.1 |
C1—N1—B2 | 117.0 (1) | C11—C12—C13 | 119.7 (3) |
C4—N1—B2 | 119.4 (1) | C11—C12—H20 | 120.1 |
O3—N2—C5 | 107.3 (1) | C13—C12—H20 | 120.2 |
O3—N2—C8 | 109.4 (2) | C12—C13—C14 | 120.0 (2) |
O3—N2—B1 | 100.4 (1) | C12—C13—H21 | 120.0 |
C5—N2—C8 | 104.1 (1) | C14—C13—H21 | 120.0 |
C5—N2—B1 | 116.7 (1) | C9—C14—C13 | 121.9 (2) |
C8—N2—B1 | 118.5 (1) | C9—C14—H22 | 119.1 |
N1—C1—C2 | 105.9 (1) | C13—C14—H22 | 119.0 |
N1—C1—H2 | 110.4 | C16—C15—C20 | 117.1 (2) |
N1—C1—H3 | 110.3 | C16—C15—B2 | 122.0 (2) |
C2—C1—H2 | 110.3 | C20—C15—B2 | 120.7 (2) |
C2—C1—H3 | 110.4 | C15—C16—C17 | 122.0 (2) |
H2—C1—H3 | 109.5 | C15—C16—H23 | 118.9 |
C1—C2—C3 | 105.8 (1) | C17—C16—H23 | 119.1 |
C1—C2—H4 | 110.4 | C16—C17—C18 | 119.3 (3) |
C1—C2—H5 | 110.4 | C16—C17—H24 | 120.4 |
C3—C2—H4 | 110.4 | C18—C17—H24 | 120.3 |
C3—C2—H5 | 110.4 | C17—C18—C19 | 120.2 (3) |
H4—C2—H5 | 109.5 | C17—C18—H25 | 119.9 |
C2—C3—C4 | 105.0 (1) | C19—C18—H25 | 119.9 |
C2—C3—H6 | 110.6 | C18—C19—C20 | 120.1 (3) |
C2—C3—H7 | 110.5 | C18—C19—H26 | 119.9 |
C4—C3—H6 | 110.5 | C20—C19—H26 | 119.9 |
C4—C3—H7 | 110.6 | C15—C20—C19 | 121.3 (2) |
H6—C3—H7 | 109.5 | C15—C20—H27 | 119.6 |
N1—C4—C3 | 104.6 (2) | C19—C20—H27 | 119.1 |
N1—C4—H8 | 110.7 | O4—C21—C22 | 119.1 (3) |
N1—C4—H9 | 110.7 | O4—C21—C26 | 121.6 (2) |
C3—C4—H8 | 110.7 | C22—C21—C26 | 119.3 (3) |
C3—C4—H9 | 110.7 | C21—C22—C23 | 118.6 (4) |
H8—C4—H9 | 109.4 | C21—C22—H28 | 120.8 |
N2—C5—C6 | 106.0 (2) | C23—C22—H28 | 120.7 |
N2—C5—C6A | 108.1 (9) | C22—C23—C24 | 121.1 (4) |
N2—C5—H10 | 110.3 | C22—C23—H29 | 119.5 |
N2—C5—H11 | 110.3 | C24—C23—H29 | 119.4 |
C6—C5—H10 | 110.4 | C23—C24—C25 | 120.2 (5) |
C6—C5—H11 | 110.3 | C23—C24—H30 | 119.9 |
H10—C5—H11 | 109.5 | C25—C24—H30 | 119.9 |
C5—C6—C7 | 106.9 (2) | C24—C25—C26 | 119.9 (4) |
C5—C6—H12 | 110.0 | C24—C25—H31 | 120.1 |
C5—C6—H13 | 110.2 | C26—C25—H31 | 120.1 |
C7—C6—H12 | 110.1 | O4A—C26—C21 | 115.7 (4) |
C7—C6—H13 | 110.2 | O4A—C26—C25 | 123.3 (5) |
H12—C6—H13 | 109.5 | C21—C26—C25 | 120.9 (3) |
C5—C6A—C7A | 104 (2) | C21—C26—H32 | 119.6 |
C6—C7—C8 | 105.9 (2) | C25—C26—H32 | 119.5 |
C6—C7—H14 | 110.4 | O1—B1—O2 | 107.2 (2) |
C6—C7—H15 | 110.3 | O1—B1—N2 | 102.9 (1) |
C8—C7—H14 | 110.4 | O1—B1—C9 | 112.6 (2) |
C8—C7—H15 | 110.4 | O2—B1—N2 | 97.8 (1) |
H14—C7—H15 | 109.4 | O2—B1—C9 | 122.5 (2) |
C6A—C7A—C8 | 114 (2) | N2—B1—C9 | 111.4 (2) |
N2—C8—C7 | 106.4 (2) | O2—B2—O3 | 106.7 (2) |
N2—C8—C7A | 106 (1) | O2—B2—N1 | 97.6 (1) |
N2—C8—H16 | 110.2 | O2—B2—C15 | 121.2 (1) |
N2—C8—H17 | 110.2 | O3—B2—N1 | 103.2 (1) |
C7—C8—H16 | 110.3 | O3—B2—C15 | 115.3 (2) |
C7—C8—H17 | 110.3 | N1—B2—C15 | 110.1 (2) |
H16—C8—H17 | 109.4 | ||
O1—N1—C1—C2 | −81.2 (2) | N2—B1—C9—C14 | −93.0 (2) |
O1—N1—C4—C3 | 74.2 (2) | C1—N1—O1—B1 | −112.6 (1) |
O1—N1—B2—O2 | −40.8 (1) | C1—N1—C4—C3 | −39.5 (2) |
O1—N1—B2—O3 | 68.4 (2) | C1—N1—B2—C15 | −52.3 (2) |
O1—N1—B2—C15 | −168.1 (1) | C1—C2—C3—C4 | −10.1 (3) |
O1—B1—O2—B2 | −51.9 (2) | C2—C1—N1—C4 | 33.0 (2) |
O1—B1—N2—O3 | 69.2 (2) | C2—C1—N1—B2 | 166.7 (2) |
O1—B1—N2—C5 | −175.3 (2) | C3—C4—N1—B2 | −171.8 (2) |
O1—B1—N2—C8 | −49.6 (2) | C4—N1—O1—B1 | 136.1 (1) |
O1—B1—C9—C10 | −159.3 (2) | C4—N1—B2—C15 | 74.0 (2) |
O1—B1—C9—C14 | 22.0 (3) | C5—N2—O3—B2 | −112.8 (1) |
O2—B1—O1—N1 | 23.9 (2) | C5—N2—C8—C7 | −30.9 (3) |
O2—B1—N2—O3 | −40.5 (1) | C5—N2—C8—C7A | 0 (2) |
O2—B1—N2—C5 | 75.0 (2) | C5—N2—B1—C9 | −54.5 (2) |
O2—B1—N2—C8 | −159.3 (2) | C5—C6—C7—C8 | 2.4 (3) |
O2—B1—C9—C10 | −29.2 (2) | C5—C6A—C7A—C8 | −20 (3) |
O2—B1—C9—C14 | 152.1 (2) | C6—C5—N2—C8 | 32.4 (3) |
O2—B2—O3—N2 | 24.8 (1) | C6—C5—N2—B1 | 165.0 (2) |
O2—B2—N1—C1 | 75.0 (2) | C6A—C5—N2—C8 | −12.6 (9) |
O2—B2—N1—C4 | −158.7 (2) | C6A—C5—N2—B1 | 120.0 (9) |
O2—B2—C15—C16 | −24.0 (3) | C7—C8—N2—B1 | −162.5 (2) |
O2—B2—C15—C20 | 161.4 (2) | C7A—C6—C7—C8 | 47 (3) |
O3—N2—C5—C6 | −83.5 (2) | C7A—C6A—C7—C8 | 42 (3) |
O3—N2—C5—C6A | −128.4 (9) | C7A—C8—N2—B1 | −132 (2) |
O3—N2—C8—C7 | 83.5 (2) | C8—N2—O3—B2 | 134.8 (1) |
O3—N2—C8—C7A | 114 (2) | C8—N2—B1—C9 | 71.2 (2) |
O3—N2—B1—C9 | −169.9 (1) | C9—C10—C11—C12 | 0.1 (3) |
O3—B2—O2—B1 | −52.6 (1) | C9—C14—C13—C12 | 0.4 (5) |
O3—B2—N1—C1 | −175.8 (2) | C9—B1—O2—B2 | 175.8 (2) |
O3—B2—N1—C4 | −49.5 (3) | C10—C9—C14—C13 | −1.7 (4) |
O3—B2—C15—C16 | −155.0 (2) | C10—C11—C12—C13 | −1.6 (4) |
O3—B2—C15—C20 | 30.4 (3) | C11—C10—C9—C14 | 1.5 (3) |
O4—C21—C22—C23 | −179.0 (3) | C11—C10—C9—B1 | −177.3 (2) |
O4—C21—C26—O4A | −0.3 (6) | C11—C12—C13—C14 | 1.3 (5) |
O4—C21—C26—C25 | 179.3 (3) | C13—C14—C9—B1 | 177.0 (3) |
O4A—C26—C21—C22 | −179.5 (5) | C15—C16—C17—C18 | −0.2 (4) |
O4A—C26—C25—C24 | −179.7 (6) | C15—C20—C19—C18 | 0.3 (4) |
N1—O1—B1—N2 | −78.6 (2) | C15—B2—O2—B1 | 172.8 (2) |
N1—O1—B1—C9 | 161.4 (1) | C16—C15—C20—C19 | −1.4 (3) |
N1—C1—C2—C3 | −13.9 (3) | C16—C17—C18—C19 | −1.0 (4) |
N1—C4—C3—C2 | 30.7 (3) | C17—C16—C15—C20 | 1.3 (3) |
N1—B2—O2—B1 | 53.7 (1) | C17—C16—C15—B2 | −173.5 (2) |
N1—B2—O3—N2 | −77.4 (2) | C17—C18—C19—C20 | 0.9 (4) |
N1—B2—C15—C16 | 88.8 (2) | C19—C20—C15—B2 | 173.5 (2) |
N1—B2—C15—C20 | −85.8 (2) | C21—C22—C23—C24 | −1.5 (7) |
N2—O3—B2—C15 | 162.5 (1) | C21—C26—C25—C24 | 0.7 (6) |
N2—C5—C6—C7 | −21.6 (3) | C22—C21—C26—C25 | 0.2 (5) |
N2—C5—C6A—C7A | 17 (2) | C22—C23—C24—C25 | 2.4 (9) |
N2—C8—C7—C6 | 17.7 (3) | C23—C22—C21—C26 | 0.2 (5) |
N2—C8—C7A—C6A | 11 (3) | C23—C24—C25—C26 | −2.0 (8) |
N2—B1—O2—B2 | 54.3 (1) | B1—O1—N1—B2 | 10.2 (1) |
N2—B1—C9—C10 | 85.6 (2) | B1—N2—O3—B2 | 9.5 (1) |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+2, −y, −z+1; (iii) x+1/2, −y+1/2, z+1/2. |
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