Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619011331/jx3038sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619011331/jx3038Isup2.hkl |
CCDC reference: 1946858
Data collection: APEX2 (Bruker, 2010); cell refinement: SAINT (Bruker, 2010); data reduction: SAINT (Bruker, 2010); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: SHELXTL (Bruker, 2010); software used to prepare material for publication: SHELXTL (Bruker, 2010).
C39H41BN2O | F(000) = 604 |
Mr = 564.55 | Dx = 1.169 Mg m−3 |
Monoclinic, Pn | Mo Kα radiation, λ = 0.71073 Å |
a = 10.6730 (5) Å | Cell parameters from 9977 reflections |
b = 10.0539 (4) Å | θ = 2.2–27.5° |
c = 15.0271 (7) Å | µ = 0.07 mm−1 |
β = 96.095 (1)° | T = 295 K |
V = 1603.37 (12) Å3 | Prismatic, colorless |
Z = 2 | 0.20 × 0.17 × 0.13 mm |
Bruker APEXII CCD diffractometer | 5477 reflections with I > 2σ(I) |
φ and ω scans | Rint = 0.059 |
Absorption correction: multi-scan SADABS | θmax = 26.0°, θmin = 2.4° |
Tmin = 0.614, Tmax = 0.745 | h = −13→13 |
23747 measured reflections | k = −12→11 |
6249 independent reflections | l = −18→18 |
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0513P)2 + 0.176P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.043 | (Δ/σ)max < 0.001 |
wR(F2) = 0.110 | Δρmax = 0.15 e Å−3 |
S = 1.03 | Δρmin = −0.15 e Å−3 |
6249 reflections | Extinction correction: SHELXL2016 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
396 parameters | Extinction coefficient: 0.080 (10) |
2 restraints | Absolute structure: Flack (1983), 3116 Friedel pairs The experimental value of the Flack parameter is unreliable, as it has a large s.u. The following item in the CIF and the Table is the refined Flack parameter, 0.1(4). |
Hydrogen site location: inferred from neighbouring sites | Absolute structure parameter: 0.1 (4) |
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. |
Refinement. Refined as a 2-component inversion twin. |
x | y | z | Uiso*/Ueq | ||
O1 | 0.58291 (17) | 0.29385 (18) | 0.58531 (12) | 0.0415 (4) | |
N1 | 0.4964 (2) | 0.4678 (2) | 0.47909 (15) | 0.0425 (5) | |
N2 | 0.1371 (2) | 0.8761 (3) | 0.41632 (19) | 0.0555 (7) | |
H2 | 0.069857 | 0.852951 | 0.383366 | 0.067* | |
C1 | 0.5142 (3) | 0.3850 (3) | 0.41515 (19) | 0.0466 (6) | |
H1 | 0.480869 | 0.406135 | 0.357181 | 0.056* | |
C2 | 0.5825 (3) | 0.2632 (3) | 0.42938 (19) | 0.0440 (6) | |
C3 | 0.6104 (2) | 0.2174 (3) | 0.51757 (17) | 0.0383 (6) | |
C4 | 0.6587 (2) | 0.0868 (3) | 0.53326 (17) | 0.0383 (6) | |
C5 | 0.6783 (2) | 0.0130 (3) | 0.45761 (19) | 0.0418 (6) | |
H5 | 0.710546 | −0.072473 | 0.466659 | 0.050* | |
C6 | 0.6533 (3) | 0.0567 (3) | 0.36887 (19) | 0.0443 (7) | |
C7 | 0.6041 (3) | 0.1826 (3) | 0.35608 (19) | 0.0485 (7) | |
H7 | 0.584944 | 0.214840 | 0.298223 | 0.058* | |
C8 | 0.6853 (3) | 0.0302 (3) | 0.62825 (18) | 0.0413 (6) | |
C9 | 0.5610 (3) | 0.0116 (4) | 0.6682 (2) | 0.0604 (8) | |
H9A | 0.519887 | 0.096092 | 0.671495 | 0.091* | |
H9B | 0.577082 | −0.025465 | 0.727164 | 0.091* | |
H9C | 0.507751 | −0.047618 | 0.631018 | 0.091* | |
C10 | 0.7700 (3) | 0.1236 (3) | 0.6881 (2) | 0.0574 (8) | |
H10A | 0.844744 | 0.142770 | 0.660072 | 0.086* | |
H10B | 0.792871 | 0.081776 | 0.744907 | 0.086* | |
H10C | 0.725652 | 0.204802 | 0.696772 | 0.086* | |
C11 | 0.7525 (3) | −0.1039 (3) | 0.6286 (2) | 0.0577 (8) | |
H11A | 0.700400 | −0.166604 | 0.593653 | 0.087* | |
H11B | 0.768454 | −0.135614 | 0.689026 | 0.087* | |
H11C | 0.830955 | −0.093656 | 0.603480 | 0.087* | |
C12 | 0.6772 (3) | −0.0367 (3) | 0.2911 (2) | 0.0522 (7) | |
C13 | 0.8139 (3) | −0.0836 (5) | 0.3025 (2) | 0.0711 (11) | |
H13A | 0.868894 | −0.008303 | 0.300877 | 0.107* | |
H13B | 0.827893 | −0.143725 | 0.254940 | 0.107* | |
H13C | 0.830972 | −0.128355 | 0.358964 | 0.107* | |
C14 | 0.5937 (4) | −0.1619 (4) | 0.2957 (3) | 0.0755 (11) | |
H14A | 0.619185 | −0.209824 | 0.349898 | 0.113* | |
H14B | 0.602955 | −0.217905 | 0.245124 | 0.113* | |
H14C | 0.507139 | −0.135542 | 0.295062 | 0.113* | |
C15 | 0.6500 (5) | 0.0301 (5) | 0.2018 (3) | 0.0904 (14) | |
H15A | 0.563378 | 0.057609 | 0.193724 | 0.136* | |
H15B | 0.665710 | −0.031042 | 0.155155 | 0.136* | |
H15C | 0.703463 | 0.106510 | 0.199271 | 0.136* | |
C16 | 0.7209 (3) | 0.5006 (3) | 0.57004 (19) | 0.0454 (6) | |
C17 | 0.8123 (3) | 0.4814 (4) | 0.6419 (2) | 0.0578 (8) | |
H17 | 0.789907 | 0.436802 | 0.692064 | 0.069* | |
C18 | 0.9353 (3) | 0.5256 (4) | 0.6421 (3) | 0.0701 (10) | |
H18 | 0.993902 | 0.509222 | 0.691179 | 0.084* | |
C19 | 0.9706 (3) | 0.5942 (4) | 0.5690 (3) | 0.0727 (11) | |
H19 | 1.052254 | 0.626532 | 0.568899 | 0.087* | |
C20 | 0.8841 (4) | 0.6134 (4) | 0.4976 (3) | 0.0731 (11) | |
H20 | 0.907595 | 0.657729 | 0.447688 | 0.088* | |
C21 | 0.7608 (3) | 0.5684 (3) | 0.4973 (2) | 0.0565 (8) | |
H21 | 0.703633 | 0.583907 | 0.447221 | 0.068* | |
C22 | 0.5089 (3) | 0.4983 (3) | 0.65798 (19) | 0.0424 (6) | |
C23 | 0.3979 (3) | 0.4401 (4) | 0.6792 (2) | 0.0607 (8) | |
H23 | 0.365239 | 0.367485 | 0.646062 | 0.073* | |
C24 | 0.3347 (4) | 0.4877 (5) | 0.7484 (3) | 0.0812 (12) | |
H24 | 0.260711 | 0.446715 | 0.761383 | 0.097* | |
C25 | 0.3807 (4) | 0.5954 (4) | 0.7983 (3) | 0.0779 (11) | |
H25 | 0.336914 | 0.628389 | 0.843878 | 0.093* | |
C26 | 0.4911 (4) | 0.6534 (4) | 0.7804 (2) | 0.0661 (9) | |
H26 | 0.523989 | 0.724856 | 0.814634 | 0.079* | |
C27 | 0.5535 (3) | 0.6052 (3) | 0.7111 (2) | 0.0527 (7) | |
H27 | 0.628277 | 0.645808 | 0.699448 | 0.063* | |
C28 | 0.4063 (3) | 0.5731 (3) | 0.46099 (18) | 0.0428 (6) | |
C29 | 0.2961 (3) | 0.5542 (3) | 0.4056 (2) | 0.0481 (7) | |
H29 | 0.279566 | 0.471796 | 0.378836 | 0.058* | |
C30 | 0.2099 (3) | 0.6561 (3) | 0.3896 (2) | 0.0489 (7) | |
H30 | 0.137514 | 0.642332 | 0.350431 | 0.059* | |
C31 | 0.2298 (3) | 0.7792 (3) | 0.43106 (19) | 0.0448 (6) | |
C32 | 0.3398 (3) | 0.7962 (3) | 0.4880 (2) | 0.0503 (7) | |
H32 | 0.354994 | 0.877312 | 0.516931 | 0.060* | |
C33 | 0.4271 (3) | 0.6950 (3) | 0.5026 (2) | 0.0484 (7) | |
H33 | 0.500447 | 0.708916 | 0.540658 | 0.058* | |
C34 | 0.1399 (3) | 1.0070 (3) | 0.44859 (19) | 0.0439 (6) | |
C35 | 0.0301 (3) | 1.0620 (3) | 0.4756 (2) | 0.0501 (7) | |
H35 | −0.042477 | 1.010437 | 0.473608 | 0.060* | |
C36 | 0.0278 (3) | 1.1913 (3) | 0.5050 (2) | 0.0575 (8) | |
H36 | −0.047157 | 1.227639 | 0.520253 | 0.069* | |
C37 | 0.1350 (4) | 1.2669 (4) | 0.5119 (3) | 0.0655 (9) | |
H37 | 0.134259 | 1.353132 | 0.534314 | 0.079* | |
C38 | 0.2433 (3) | 1.2142 (3) | 0.4856 (3) | 0.0634 (9) | |
H38 | 0.316224 | 1.265472 | 0.490443 | 0.076* | |
C39 | 0.2468 (3) | 1.0867 (3) | 0.4519 (2) | 0.0554 (8) | |
H39 | 0.320265 | 1.054314 | 0.431500 | 0.066* | |
B1 | 0.5800 (3) | 0.4425 (3) | 0.5760 (2) | 0.0411 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0529 (11) | 0.0394 (10) | 0.0332 (9) | 0.0026 (8) | 0.0094 (8) | −0.0035 (7) |
N1 | 0.0505 (13) | 0.0393 (12) | 0.0386 (12) | 0.0012 (10) | 0.0086 (10) | 0.0020 (10) |
N2 | 0.0469 (14) | 0.0479 (15) | 0.0686 (17) | 0.0042 (11) | −0.0090 (12) | −0.0054 (13) |
C1 | 0.0573 (17) | 0.0494 (16) | 0.0336 (13) | 0.0020 (13) | 0.0071 (12) | 0.0021 (12) |
C2 | 0.0482 (15) | 0.0447 (15) | 0.0399 (14) | 0.0023 (12) | 0.0083 (12) | −0.0011 (12) |
C3 | 0.0394 (14) | 0.0421 (14) | 0.0339 (13) | −0.0015 (11) | 0.0070 (10) | −0.0051 (11) |
C4 | 0.0350 (13) | 0.0415 (14) | 0.0387 (13) | −0.0018 (11) | 0.0053 (11) | −0.0043 (11) |
C5 | 0.0351 (13) | 0.0469 (15) | 0.0433 (14) | 0.0021 (11) | 0.0042 (11) | −0.0075 (12) |
C6 | 0.0391 (14) | 0.0541 (17) | 0.0394 (15) | 0.0039 (12) | 0.0032 (11) | −0.0107 (12) |
C7 | 0.0534 (17) | 0.0600 (18) | 0.0325 (13) | 0.0053 (14) | 0.0059 (12) | −0.0035 (12) |
C8 | 0.0425 (15) | 0.0434 (14) | 0.0386 (14) | −0.0021 (11) | 0.0072 (11) | −0.0028 (11) |
C9 | 0.0567 (19) | 0.075 (2) | 0.0520 (19) | −0.0026 (16) | 0.0169 (15) | 0.0066 (16) |
C10 | 0.064 (2) | 0.062 (2) | 0.0436 (16) | −0.0053 (15) | −0.0077 (14) | 0.0009 (14) |
C11 | 0.072 (2) | 0.0521 (18) | 0.0491 (17) | 0.0093 (15) | 0.0068 (15) | 0.0051 (14) |
C12 | 0.0507 (17) | 0.0650 (19) | 0.0405 (15) | 0.0053 (15) | 0.0034 (13) | −0.0179 (14) |
C13 | 0.0510 (18) | 0.101 (3) | 0.063 (2) | 0.0097 (18) | 0.0149 (16) | −0.029 (2) |
C14 | 0.063 (2) | 0.085 (3) | 0.077 (2) | −0.0052 (19) | 0.0000 (18) | −0.033 (2) |
C15 | 0.135 (4) | 0.094 (3) | 0.0422 (19) | 0.023 (3) | 0.008 (2) | −0.0216 (19) |
C16 | 0.0543 (16) | 0.0384 (14) | 0.0450 (15) | −0.0005 (12) | 0.0128 (12) | −0.0073 (11) |
C17 | 0.0563 (18) | 0.066 (2) | 0.0511 (17) | −0.0078 (15) | 0.0068 (14) | −0.0074 (15) |
C18 | 0.052 (2) | 0.076 (2) | 0.081 (3) | −0.0019 (17) | 0.0029 (18) | −0.018 (2) |
C19 | 0.051 (2) | 0.073 (2) | 0.099 (3) | −0.0093 (17) | 0.026 (2) | −0.014 (2) |
C20 | 0.069 (2) | 0.068 (2) | 0.088 (3) | −0.0081 (18) | 0.036 (2) | 0.004 (2) |
C21 | 0.0581 (18) | 0.0550 (18) | 0.0591 (19) | 0.0008 (15) | 0.0193 (15) | 0.0042 (14) |
C22 | 0.0498 (16) | 0.0393 (14) | 0.0385 (14) | 0.0029 (11) | 0.0071 (11) | 0.0004 (11) |
C23 | 0.062 (2) | 0.063 (2) | 0.060 (2) | −0.0097 (16) | 0.0218 (16) | −0.0112 (16) |
C24 | 0.076 (2) | 0.095 (3) | 0.079 (3) | −0.012 (2) | 0.042 (2) | −0.010 (2) |
C25 | 0.098 (3) | 0.076 (3) | 0.067 (2) | 0.012 (2) | 0.043 (2) | −0.011 (2) |
C26 | 0.098 (3) | 0.0520 (19) | 0.0509 (18) | 0.0037 (18) | 0.0201 (18) | −0.0124 (14) |
C27 | 0.069 (2) | 0.0449 (16) | 0.0463 (16) | −0.0023 (14) | 0.0168 (14) | −0.0045 (13) |
C28 | 0.0496 (15) | 0.0401 (14) | 0.0389 (14) | 0.0025 (12) | 0.0058 (12) | 0.0037 (11) |
C29 | 0.0576 (17) | 0.0402 (15) | 0.0460 (15) | −0.0043 (12) | 0.0034 (13) | −0.0027 (12) |
C30 | 0.0489 (16) | 0.0471 (16) | 0.0484 (16) | −0.0023 (13) | −0.0051 (13) | −0.0014 (13) |
C31 | 0.0471 (15) | 0.0420 (15) | 0.0451 (15) | 0.0012 (12) | 0.0042 (12) | 0.0051 (12) |
C32 | 0.0536 (17) | 0.0385 (15) | 0.0562 (17) | 0.0010 (12) | −0.0069 (13) | −0.0048 (13) |
C33 | 0.0497 (15) | 0.0444 (15) | 0.0491 (16) | −0.0004 (12) | −0.0047 (13) | −0.0016 (12) |
C34 | 0.0457 (16) | 0.0457 (16) | 0.0399 (14) | 0.0033 (12) | 0.0020 (12) | 0.0063 (12) |
C35 | 0.0432 (15) | 0.0612 (19) | 0.0462 (16) | 0.0017 (13) | 0.0056 (13) | 0.0041 (14) |
C36 | 0.0582 (19) | 0.064 (2) | 0.0513 (18) | 0.0149 (16) | 0.0110 (14) | 0.0012 (15) |
C37 | 0.077 (2) | 0.0468 (18) | 0.072 (2) | 0.0064 (17) | 0.0078 (18) | −0.0009 (16) |
C38 | 0.060 (2) | 0.0457 (17) | 0.085 (2) | −0.0051 (14) | 0.0099 (17) | 0.0073 (16) |
C39 | 0.0489 (17) | 0.0484 (17) | 0.071 (2) | 0.0020 (13) | 0.0151 (15) | 0.0063 (15) |
B1 | 0.0486 (17) | 0.0391 (15) | 0.0361 (15) | 0.0012 (13) | 0.0067 (13) | −0.0032 (12) |
O1—C3 | 1.333 (3) | C16—C21 | 1.393 (4) |
O1—B1 | 1.501 (4) | C16—B1 | 1.625 (4) |
N1—C1 | 1.300 (4) | C17—C18 | 1.386 (5) |
N1—C28 | 1.437 (4) | C17—H17 | 0.9300 |
N1—B1 | 1.644 (4) | C18—C19 | 1.383 (6) |
N2—C31 | 1.389 (4) | C18—H18 | 0.9300 |
N2—C34 | 1.402 (4) | C19—C20 | 1.352 (6) |
N2—H2 | 0.8600 | C19—H19 | 0.9300 |
C1—C2 | 1.430 (4) | C20—C21 | 1.391 (5) |
C1—H1 | 0.9300 | C20—H20 | 0.9300 |
C2—C3 | 1.405 (4) | C21—H21 | 0.9300 |
C2—C7 | 1.406 (4) | C22—C23 | 1.388 (4) |
C3—C4 | 1.421 (4) | C22—C27 | 1.392 (4) |
C4—C5 | 1.392 (4) | C22—B1 | 1.615 (4) |
C4—C8 | 1.535 (4) | C23—C24 | 1.385 (5) |
C5—C6 | 1.402 (4) | C23—H23 | 0.9300 |
C5—H5 | 0.9300 | C24—C25 | 1.377 (6) |
C6—C7 | 1.377 (4) | C24—H24 | 0.9300 |
C6—C12 | 1.541 (4) | C25—C26 | 1.367 (6) |
C7—H7 | 0.9300 | C25—H25 | 0.9300 |
C8—C9 | 1.524 (4) | C26—C27 | 1.383 (4) |
C8—C11 | 1.527 (4) | C26—H26 | 0.9300 |
C8—C10 | 1.528 (4) | C27—H27 | 0.9300 |
C9—H9A | 0.9600 | C28—C29 | 1.380 (4) |
C9—H9B | 0.9600 | C28—C33 | 1.383 (4) |
C9—H9C | 0.9600 | C29—C30 | 1.381 (4) |
C10—H10A | 0.9600 | C29—H29 | 0.9300 |
C10—H10B | 0.9600 | C30—C31 | 1.392 (4) |
C10—H10C | 0.9600 | C30—H30 | 0.9300 |
C11—H11A | 0.9600 | C31—C32 | 1.388 (4) |
C11—H11B | 0.9600 | C32—C33 | 1.382 (4) |
C11—H11C | 0.9600 | C32—H32 | 0.9300 |
C12—C15 | 1.503 (5) | C33—H33 | 0.9300 |
C12—C13 | 1.526 (5) | C34—C39 | 1.391 (4) |
C12—C14 | 1.548 (5) | C34—C35 | 1.394 (4) |
C13—H13A | 0.9600 | C35—C36 | 1.374 (5) |
C13—H13B | 0.9600 | C35—H35 | 0.9300 |
C13—H13C | 0.9600 | C36—C37 | 1.369 (5) |
C14—H14A | 0.9600 | C36—H36 | 0.9300 |
C14—H14B | 0.9600 | C37—C38 | 1.368 (5) |
C14—H14C | 0.9600 | C37—H37 | 0.9300 |
C15—H15A | 0.9600 | C38—C39 | 1.380 (5) |
C15—H15B | 0.9600 | C38—H38 | 0.9300 |
C15—H15C | 0.9600 | C39—H39 | 0.9300 |
C16—C17 | 1.389 (5) | ||
C3—O1—B1 | 120.5 (2) | C17—C16—B1 | 119.0 (3) |
C1—N1—C28 | 118.6 (2) | C21—C16—B1 | 125.5 (3) |
C1—N1—B1 | 116.6 (2) | C18—C17—C16 | 122.9 (3) |
C28—N1—B1 | 124.8 (2) | C18—C17—H17 | 118.5 |
C31—N2—C34 | 127.9 (2) | C16—C17—H17 | 118.5 |
C31—N2—H2 | 116.0 | C19—C18—C17 | 119.8 (4) |
C34—N2—H2 | 116.0 | C19—C18—H18 | 120.1 |
N1—C1—C2 | 123.4 (3) | C17—C18—H18 | 120.1 |
N1—C1—H1 | 118.3 | C20—C19—C18 | 118.7 (3) |
C2—C1—H1 | 118.3 | C20—C19—H19 | 120.7 |
C3—C2—C7 | 121.0 (3) | C18—C19—H19 | 120.7 |
C3—C2—C1 | 118.4 (2) | C19—C20—C21 | 121.5 (4) |
C7—C2—C1 | 120.0 (3) | C19—C20—H20 | 119.2 |
O1—C3—C2 | 119.3 (2) | C21—C20—H20 | 119.2 |
O1—C3—C4 | 120.8 (2) | C20—C21—C16 | 121.6 (4) |
C2—C3—C4 | 119.7 (2) | C20—C21—H21 | 119.2 |
C5—C4—C3 | 116.1 (2) | C16—C21—H21 | 119.2 |
C5—C4—C8 | 122.2 (2) | C23—C22—C27 | 116.2 (3) |
C3—C4—C8 | 121.6 (2) | C23—C22—B1 | 120.7 (3) |
C4—C5—C6 | 125.4 (3) | C27—C22—B1 | 123.1 (3) |
C4—C5—H5 | 117.3 | C24—C23—C22 | 121.5 (3) |
C6—C5—H5 | 117.3 | C24—C23—H23 | 119.3 |
C7—C6—C5 | 116.9 (2) | C22—C23—H23 | 119.3 |
C7—C6—C12 | 123.1 (3) | C25—C24—C23 | 120.5 (4) |
C5—C6—C12 | 120.0 (3) | C25—C24—H24 | 119.7 |
C6—C7—C2 | 120.8 (3) | C23—C24—H24 | 119.7 |
C6—C7—H7 | 119.6 | C26—C25—C24 | 119.5 (3) |
C2—C7—H7 | 119.6 | C26—C25—H25 | 120.2 |
C9—C8—C11 | 108.6 (3) | C24—C25—H25 | 120.2 |
C9—C8—C10 | 109.2 (3) | C25—C26—C27 | 119.5 (3) |
C11—C8—C10 | 107.0 (3) | C25—C26—H26 | 120.2 |
C9—C8—C4 | 109.2 (2) | C27—C26—H26 | 120.2 |
C11—C8—C4 | 111.8 (2) | C26—C27—C22 | 122.7 (3) |
C10—C8—C4 | 111.0 (2) | C26—C27—H27 | 118.6 |
C8—C9—H9A | 109.5 | C22—C27—H27 | 118.6 |
C8—C9—H9B | 109.5 | C29—C28—C33 | 118.7 (3) |
H9A—C9—H9B | 109.5 | C29—C28—N1 | 121.6 (2) |
C8—C9—H9C | 109.5 | C33—C28—N1 | 119.7 (2) |
H9A—C9—H9C | 109.5 | C28—C29—C30 | 120.9 (3) |
H9B—C9—H9C | 109.5 | C28—C29—H29 | 119.6 |
C8—C10—H10A | 109.5 | C30—C29—H29 | 119.6 |
C8—C10—H10B | 109.5 | C29—C30—C31 | 120.9 (3) |
H10A—C10—H10B | 109.5 | C29—C30—H30 | 119.5 |
C8—C10—H10C | 109.5 | C31—C30—H30 | 119.5 |
H10A—C10—H10C | 109.5 | C32—C31—N2 | 123.6 (3) |
H10B—C10—H10C | 109.5 | C32—C31—C30 | 117.7 (3) |
C8—C11—H11A | 109.5 | N2—C31—C30 | 118.7 (3) |
C8—C11—H11B | 109.5 | C33—C32—C31 | 121.3 (3) |
H11A—C11—H11B | 109.5 | C33—C32—H32 | 119.4 |
C8—C11—H11C | 109.5 | C31—C32—H32 | 119.4 |
H11A—C11—H11C | 109.5 | C32—C33—C28 | 120.5 (3) |
H11B—C11—H11C | 109.5 | C32—C33—H33 | 119.7 |
C15—C12—C13 | 109.3 (3) | C28—C33—H33 | 119.7 |
C15—C12—C6 | 111.9 (3) | C39—C34—C35 | 118.2 (3) |
C13—C12—C6 | 109.7 (2) | C39—C34—N2 | 122.7 (3) |
C15—C12—C14 | 110.2 (3) | C35—C34—N2 | 119.0 (3) |
C13—C12—C14 | 107.0 (3) | C36—C35—C34 | 120.9 (3) |
C6—C12—C14 | 108.6 (3) | C36—C35—H35 | 119.6 |
C12—C13—H13A | 109.5 | C34—C35—H35 | 119.6 |
C12—C13—H13B | 109.5 | C37—C36—C35 | 120.4 (3) |
H13A—C13—H13B | 109.5 | C37—C36—H36 | 119.8 |
C12—C13—H13C | 109.5 | C35—C36—H36 | 119.8 |
H13A—C13—H13C | 109.5 | C38—C37—C36 | 119.2 (3) |
H13B—C13—H13C | 109.5 | C38—C37—H37 | 120.4 |
C12—C14—H14A | 109.5 | C36—C37—H37 | 120.4 |
C12—C14—H14B | 109.5 | C37—C38—C39 | 121.5 (3) |
H14A—C14—H14B | 109.5 | C37—C38—H38 | 119.2 |
C12—C14—H14C | 109.5 | C39—C38—H38 | 119.2 |
H14A—C14—H14C | 109.5 | C38—C39—C34 | 119.6 (3) |
H14B—C14—H14C | 109.5 | C38—C39—H39 | 120.2 |
C12—C15—H15A | 109.5 | C34—C39—H39 | 120.2 |
C12—C15—H15B | 109.5 | O1—B1—C22 | 106.3 (2) |
H15A—C15—H15B | 109.5 | O1—B1—C16 | 110.6 (2) |
C12—C15—H15C | 109.5 | C22—B1—C16 | 115.5 (2) |
H15A—C15—H15C | 109.5 | O1—B1—N1 | 103.9 (2) |
H15B—C15—H15C | 109.5 | C22—B1—N1 | 111.6 (2) |
C17—C16—C21 | 115.5 (3) | C16—B1—N1 | 108.3 (2) |
C28—N1—C1—C2 | −167.8 (3) | B1—C22—C27—C26 | 179.1 (3) |
B1—N1—C1—C2 | 12.0 (4) | C1—N1—C28—C29 | 36.4 (4) |
N1—C1—C2—C3 | 12.9 (4) | B1—N1—C28—C29 | −143.3 (3) |
N1—C1—C2—C7 | −176.3 (3) | C1—N1—C28—C33 | −146.4 (3) |
B1—O1—C3—C2 | −28.1 (3) | B1—N1—C28—C33 | 33.9 (4) |
B1—O1—C3—C4 | 156.6 (2) | C33—C28—C29—C30 | 2.2 (4) |
C7—C2—C3—O1 | −176.7 (2) | N1—C28—C29—C30 | 179.4 (3) |
C1—C2—C3—O1 | −6.0 (4) | C28—C29—C30—C31 | −2.2 (5) |
C7—C2—C3—C4 | −1.3 (4) | C34—N2—C31—C32 | 5.2 (5) |
C1—C2—C3—C4 | 169.4 (3) | C34—N2—C31—C30 | −177.5 (3) |
O1—C3—C4—C5 | 176.9 (2) | C29—C30—C31—C32 | 0.9 (5) |
C2—C3—C4—C5 | 1.6 (4) | C29—C30—C31—N2 | −176.6 (3) |
O1—C3—C4—C8 | −2.1 (4) | N2—C31—C32—C33 | 177.9 (3) |
C2—C3—C4—C8 | −177.3 (2) | C30—C31—C32—C33 | 0.5 (5) |
C3—C4—C5—C6 | −0.5 (4) | C31—C32—C33—C28 | −0.5 (5) |
C8—C4—C5—C6 | 178.4 (3) | C29—C28—C33—C32 | −0.8 (4) |
C4—C5—C6—C7 | −0.8 (4) | N1—C28—C33—C32 | −178.1 (3) |
C4—C5—C6—C12 | −178.9 (3) | C31—N2—C34—C39 | 41.0 (5) |
C5—C6—C7—C2 | 1.1 (4) | C31—N2—C34—C35 | −141.5 (3) |
C12—C6—C7—C2 | 179.1 (3) | C39—C34—C35—C36 | −0.3 (4) |
C3—C2—C7—C6 | 0.0 (4) | N2—C34—C35—C36 | −178.0 (3) |
C1—C2—C7—C6 | −170.6 (3) | C34—C35—C36—C37 | −2.8 (5) |
C5—C4—C8—C9 | −111.5 (3) | C35—C36—C37—C38 | 2.8 (5) |
C3—C4—C8—C9 | 67.4 (3) | C36—C37—C38—C39 | 0.2 (6) |
C5—C4—C8—C11 | 8.7 (4) | C37—C38—C39—C34 | −3.3 (5) |
C3—C4—C8—C11 | −172.5 (2) | C35—C34—C39—C38 | 3.2 (5) |
C5—C4—C8—C10 | 128.0 (3) | N2—C34—C39—C38 | −179.2 (3) |
C3—C4—C8—C10 | −53.1 (3) | C3—O1—B1—C22 | 165.3 (2) |
C7—C6—C12—C15 | 4.4 (5) | C3—O1—B1—C16 | −68.7 (3) |
C5—C6—C12—C15 | −177.6 (3) | C3—O1—B1—N1 | 47.4 (3) |
C7—C6—C12—C13 | 125.9 (3) | C23—C22—B1—O1 | −45.9 (4) |
C5—C6—C12—C13 | −56.1 (4) | C27—C22—B1—O1 | 134.1 (3) |
C7—C6—C12—C14 | −117.5 (3) | C23—C22—B1—C16 | −169.0 (3) |
C5—C6—C12—C14 | 60.5 (4) | C27—C22—B1—C16 | 10.9 (4) |
C21—C16—C17—C18 | −0.2 (5) | C23—C22—B1—N1 | 66.8 (3) |
B1—C16—C17—C18 | 179.0 (3) | C27—C22—B1—N1 | −113.3 (3) |
C16—C17—C18—C19 | 1.2 (5) | C17—C16—B1—O1 | −61.7 (3) |
C17—C18—C19—C20 | −1.7 (6) | C21—C16—B1—O1 | 117.4 (3) |
C18—C19—C20—C21 | 1.4 (6) | C17—C16—B1—C22 | 59.1 (4) |
C19—C20—C21—C16 | −0.5 (6) | C21—C16—B1—C22 | −121.8 (3) |
C17—C16—C21—C20 | −0.1 (4) | C17—C16—B1—N1 | −175.0 (2) |
B1—C16—C21—C20 | −179.3 (3) | C21—C16—B1—N1 | 4.1 (4) |
C27—C22—C23—C24 | 1.0 (5) | C1—N1—B1—O1 | −38.5 (3) |
B1—C22—C23—C24 | −179.1 (3) | C28—N1—B1—O1 | 141.2 (2) |
C22—C23—C24—C25 | 0.2 (7) | C1—N1—B1—C22 | −152.7 (2) |
C23—C24—C25—C26 | −1.5 (7) | C28—N1—B1—C22 | 27.0 (4) |
C24—C25—C26—C27 | 1.5 (6) | C1—N1—B1—C16 | 79.1 (3) |
C25—C26—C27—C22 | −0.3 (5) | C28—N1—B1—C16 | −101.1 (3) |
C23—C22—C27—C26 | −1.0 (5) |
Subscribe to Acta Crystallographica Section C: Structural Chemistry
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- Purchase subscription
- Reduced-price subscriptions
- If you have already subscribed, you may need to register