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The mol­ecular and crystal structure of (E)-2-[(benzo[d]thia­zol-2-yl­imino)­meth­yl]-5-(di­ethyl­amino)­phenol and its reaction product with tri­phenyl­borane are described. In compound Et2N-Bz, one of the ethyl groups and the benzo­thia­zole ring are disordered over two sets of atomic sites with major occupancy components of 0.822 (5) and 0.843 (2), respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023008514/pk2698sup1.cif
Contains datablocks Et2N-Bz, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989023008514/pk2698Et2N-Bzsup2.hkl
Contains datablock Et2N-Bz

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989023008514/pk2698Isup3.hkl
Contains datablock I

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2056989023008514/pk2698Et2N-Bzsup4.cml
Supplementary material

png

Portable Network Graphics (PNG) image https://doi.org/10.1107/S2056989023008514/pk2698sup5.png
Fig. S1

CCDC references: 2297768; 2297767

Computing details top

Data collection: CrysAlis PRO 1.171.42.73a (Rigaku OD, 2022) for Et2N-Bz; CrysAlis PRO 1.171.40.25a (Rigaku OD, 2022) for (I). Cell refinement: CrysAlis PRO 1.171.42.73a (Rigaku OD, 2022) for Et2N-Bz; CrysAlis PRO 1.171.40.25a (Rigaku OD, 2022) for (I). Data reduction: CrysAlis PRO 1.171.42.73a (Rigaku OD, 2022) for Et2N-Bz; CrysAlis PRO 1.171.40.25a (Rigaku OD, 2022) for (I). For both structures, program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016/4 (Sheldrick, 2015b); molecular graphics: Olex2 1.3 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 1.3 (Dolomanov et al., 2009).

(E)-2-[(Benzo[d]thiazol-2-ylimino)methyl]-5-(diethylamino)phenol (Et2N-Bz) top
Crystal data top
C18H19N3OSF(000) = 688
Mr = 325.42Dx = 1.309 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 7.2881 (2) ÅCell parameters from 10518 reflections
b = 22.0453 (8) Åθ = 2.9–28.1°
c = 10.2761 (3) ŵ = 0.20 mm1
β = 90.280 (3)°T = 294 K
V = 1651.02 (9) Å3Plate, orange
Z = 40.45 × 0.3 × 0.05 mm
Data collection top
SuperNova, Single source at offset/far, Eos
diffractometer
3366 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Mo) X-ray Source2650 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.039
Detector resolution: 15.9631 pixels mm-1θmax = 26.4°, θmin = 2.7°
ω scansh = 99
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2022)
k = 2727
Tmin = 0.395, Tmax = 1.000l = 1212
33381 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.053H-atom parameters constrained
wR(F2) = 0.138 w = 1/[σ2(Fo2) + (0.0472P)2 + 1.010P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
3366 reflectionsΔρmax = 0.40 e Å3
227 parametersΔρmin = 0.27 e Å3
5 restraints
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*/UeqOcc. (<1)
S10.22145 (11)0.35862 (4)0.49674 (8)0.0589 (3)0.843 (2)
N30.5480 (4)0.33979 (12)0.4072 (3)0.0509 (6)0.843 (2)
S1B0.6141 (8)0.3376 (3)0.3866 (6)0.0589 (3)0.157 (2)
N3B0.2914 (14)0.3507 (6)0.4767 (13)0.0509 (6)0.157 (2)
C20.4561 (3)0.37408 (9)0.48618 (19)0.0476 (5)
C40.4325 (3)0.29811 (10)0.3439 (2)0.0555 (6)
C50.4808 (4)0.25480 (12)0.2522 (3)0.0741 (8)
H50.6018600.2511920.2251750.089*
C60.3495 (6)0.21786 (14)0.2026 (3)0.0910 (10)
H60.3819880.1888900.1411230.109*
C70.1721 (6)0.22200 (14)0.2403 (3)0.0915 (10)
H70.0860040.1957630.2040730.110*
C80.1154 (4)0.26439 (14)0.3316 (3)0.0819 (8)
H80.0065680.2671260.3572110.098*
C90.2508 (4)0.30300 (11)0.3837 (2)0.0599 (6)
N100.5154 (2)0.42027 (8)0.56646 (16)0.0485 (4)
C110.6886 (3)0.43504 (9)0.57170 (19)0.0466 (5)
H110.7715600.4146360.5189840.056*
C120.7534 (3)0.48131 (9)0.65551 (18)0.0426 (5)
C130.6334 (3)0.51562 (9)0.7349 (2)0.0441 (5)
C140.6985 (3)0.55958 (10)0.8176 (2)0.0487 (5)
H140.6159340.5812850.8682380.058*
C150.8867 (3)0.57262 (10)0.8276 (2)0.0507 (5)
C161.0081 (3)0.53789 (11)0.7490 (2)0.0566 (6)
H161.1338040.5447470.7540320.068*
C170.9420 (3)0.49499 (11)0.6671 (2)0.0519 (5)
H171.0246810.4735320.6160780.062*
O180.45128 (19)0.50579 (8)0.73184 (17)0.0593 (4)
H180.4263 (9)0.4748 (14)0.678 (3)0.089*
N190.9503 (3)0.61697 (10)0.9084 (2)0.0656 (6)
C201.1470 (4)0.63271 (18)0.9180 (4)0.0757 (11)0.822 (5)
H20A1.1597410.6743930.9468690.091*0.822 (5)
H20B1.2030610.6292110.8329330.091*0.822 (5)
C20B1.1347 (19)0.6014 (8)0.9781 (17)0.0757 (11)0.178 (5)
H20C1.1275500.6069731.0715690.091*0.178 (5)
H20D1.1756300.5605080.9588300.091*0.178 (5)
C211.2439 (5)0.5911 (2)1.0127 (4)0.1063 (16)0.822 (5)
H21A1.2364290.5501000.9817550.159*0.822 (5)
H21B1.1866080.5939611.0963480.159*0.822 (5)
H21C1.3703790.6028741.0200400.159*0.822 (5)
C21B1.253 (2)0.6487 (10)0.9142 (18)0.1063 (16)0.178 (5)
H21D1.2604910.6406530.8225780.159*0.178 (5)
H21E1.3740320.6475800.9516880.159*0.178 (5)
H21F1.2004600.6881370.9276490.159*0.178 (5)
C220.8250 (3)0.65065 (12)0.9929 (2)0.0645 (7)
H22A0.7144480.6601610.9440810.077*
H22B0.8824880.6886931.0173380.077*
C230.7730 (4)0.61722 (15)1.1136 (3)0.0833 (9)
H23A0.7145270.5797061.0903750.125*
H23B0.6899850.6415231.1636620.125*
H23C0.8811840.6089421.1642250.125*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0620 (5)0.0571 (5)0.0577 (5)0.0060 (4)0.0067 (4)0.0146 (3)
N30.0554 (16)0.0500 (14)0.0473 (14)0.0042 (13)0.0004 (12)0.0006 (10)
S1B0.0620 (5)0.0571 (5)0.0577 (5)0.0060 (4)0.0067 (4)0.0146 (3)
N3B0.0554 (16)0.0500 (14)0.0473 (14)0.0042 (13)0.0004 (12)0.0006 (10)
C20.0601 (13)0.0421 (11)0.0404 (10)0.0015 (9)0.0025 (9)0.0023 (9)
C40.0757 (16)0.0406 (12)0.0501 (12)0.0028 (11)0.0060 (11)0.0037 (10)
C50.100 (2)0.0544 (15)0.0685 (16)0.0111 (14)0.0075 (15)0.0057 (13)
C60.144 (3)0.0584 (17)0.0705 (18)0.0063 (19)0.009 (2)0.0179 (14)
C70.128 (3)0.073 (2)0.0736 (19)0.035 (2)0.0106 (19)0.0159 (16)
C80.0814 (19)0.088 (2)0.0765 (18)0.0213 (16)0.0033 (15)0.0036 (16)
C90.0785 (17)0.0535 (14)0.0478 (12)0.0060 (12)0.0003 (11)0.0006 (10)
N100.0563 (11)0.0436 (10)0.0455 (9)0.0018 (8)0.0026 (8)0.0019 (8)
C110.0555 (12)0.0435 (11)0.0409 (10)0.0086 (9)0.0009 (9)0.0028 (9)
C120.0442 (11)0.0435 (11)0.0402 (10)0.0050 (8)0.0002 (8)0.0013 (8)
C130.0372 (10)0.0465 (11)0.0484 (11)0.0013 (8)0.0006 (8)0.0006 (9)
C140.0408 (11)0.0538 (13)0.0516 (12)0.0051 (9)0.0031 (9)0.0079 (10)
C150.0432 (11)0.0589 (13)0.0499 (12)0.0006 (10)0.0027 (9)0.0063 (10)
C160.0357 (10)0.0760 (16)0.0579 (13)0.0012 (10)0.0019 (9)0.0095 (12)
C170.0423 (11)0.0642 (14)0.0492 (11)0.0090 (10)0.0065 (9)0.0046 (10)
O180.0365 (8)0.0677 (11)0.0737 (11)0.0037 (7)0.0048 (7)0.0206 (9)
N190.0486 (11)0.0791 (15)0.0689 (13)0.0058 (10)0.0028 (9)0.0229 (11)
C200.0567 (18)0.090 (3)0.081 (3)0.0225 (19)0.0038 (18)0.022 (2)
C20B0.0567 (18)0.090 (3)0.081 (3)0.0225 (19)0.0038 (18)0.022 (2)
C210.059 (2)0.181 (5)0.079 (2)0.019 (3)0.0123 (19)0.016 (3)
C21B0.059 (2)0.181 (5)0.079 (2)0.019 (3)0.0123 (19)0.016 (3)
C220.0664 (15)0.0600 (15)0.0670 (15)0.0030 (12)0.0060 (12)0.0161 (12)
C230.085 (2)0.099 (2)0.0665 (17)0.0015 (17)0.0003 (14)0.0042 (16)
Geometric parameters (Å, º) top
S1c—C21.748 (2)C7—C81.389 (4)
S1Bd—C21.741 (5)C8—H80.9300
N3c—C21.298 (3)C8—C91.407 (4)
N3Bd—C21.310 (9)N10—C111.304 (3)
S1Bd—C41.642 (6)C11—H110.9300
N3c—C41.403 (3)C11—C121.415 (3)
S1c—C91.703 (2)C12—C131.418 (3)
N3Bd—C91.450 (9)C12—C171.412 (3)
C20a—H20A0.9700C13—C141.372 (3)
C20a—H20B0.9700C13—O181.345 (2)
C20Bb—H20C0.9700C14—H140.9300
C20Bb—H20D0.9700C14—C151.405 (3)
C20a—C211.510 (6)C15—C161.424 (3)
C21a—H21A0.9600C15—N191.363 (3)
C21a—H21B0.9600C16—H160.9300
C21a—H21C0.9600C16—C171.353 (3)
C20Bb—C21B1.508 (17)C17—H170.9300
C21Bb—H21D0.9600O18—H180.90 (3)
C21Bb—H21E0.9600N19—C201.477 (4)
C21Bb—H21F0.9600N19—C20B1.558 (15)
C2—N101.379 (3)N19—C221.465 (3)
C4—C51.388 (3)C22—H22A0.9700
C4—C91.392 (3)C22—H22B0.9700
C5—H50.9300C22—C231.493 (4)
C5—C61.354 (4)C23—H23A0.9600
C6—H60.9300C23—H23B0.9600
C6—C71.355 (5)C23—H23C0.9600
C7—H70.9300
C21Bb—C20Bb—N1998.2 (13)C8—C9—S1127.2 (2)
N10—C2—S1114.26 (15)C8—C9—N3B146.0 (5)
N10—C2—S1B119.1 (3)C9—S1c—C288.38 (12)
C21a—C20a—H20A109.5C11—N10—C2120.64 (19)
H20Aa—C20a—H20B108.1N10—C11—H11119.1
C21a—C20a—H20B109.5N10—C11—C12121.70 (19)
C21Bb—C20Bb—H20C112.1C12—C11—H11119.1
C21Bb—C20Bb—H20D112.1C11—C12—C13121.98 (19)
H20Cb—C20Bb—H20D109.8C17—C12—C11121.86 (19)
C20a—C21a—H21A109.5C17—C12—C13116.15 (18)
C20a—C21a—H21B109.5C14—C13—C12121.39 (18)
H21Aa—C21a—H21B109.5O18—C13—C12120.82 (18)
H21Ba—C21a—H21C109.5O18—C13—C14117.79 (18)
C20a—C21a—H21C109.5C13—C14—H14119.2
H21Aa—C21a—H21C109.5C13—C14—C15121.63 (19)
C20Bb—C21Bb—H21D109.5C15—C14—H14119.2
H21Db—C21Bb—H21E109.5C14—C15—C16117.2 (2)
C20Bb—C21Bb—H21E109.5N19—C15—C14121.4 (2)
C20Bb—C21Bb—H21F109.5N19—C15—C16121.38 (19)
H21Db—C21Bb—H21F109.5C15—C16—H16119.7
H21Eb—C21Bb—H21F109.5C17—C16—C15120.6 (2)
N3c—C2—S1115.66 (19)C17—C16—H16119.7
N3Bd—C2—S1B112.5 (5)C12—C17—H17118.5
N3c—C2—N10130.1 (2)C16—C17—C12123.0 (2)
N3Bd—C2—N10128.3 (5)C16—C17—H17118.5
C2—N3c—C4111.2 (3)C13—O18—H18109.5
C2—N3Bd—C9121.2 (8)C15—N19—C20122.4 (2)
C4—S1Bd—C282.4 (3)C15—N19—C20B114.3 (7)
C5—C4—N3127.7 (3)C15—N19—C22120.89 (19)
C5—C4—S1B109.8 (3)C22—N19—C20116.7 (2)
C5—C4—C9119.8 (2)N19—C20a—H20A109.5
C9—C4—N3112.5 (2)N19—C20a—H20B109.5
C9—C4—S1B130.3 (3)N19—C20Bb—H20C112.1
C4—C5—H5120.4N19—C20Bb—H20D112.1
C6—C5—C4119.2 (3)N19—C20a—C21110.6 (3)
C6—C5—H5120.4C22—N19—C20B112.2 (7)
C5—C6—H6119.2N19—C22—H22A108.8
C5—C6—C7121.7 (3)N19—C22—H22B108.8
C7—C6—H6119.2N19—C22—C23113.8 (2)
C6—C7—H7119.1H22A—C22—H22B107.7
C6—C7—C8121.8 (3)C23—C22—H22A108.8
C8—C7—H7119.1C23—C22—H22B108.8
C7—C8—H8121.5C22—C23—H23A109.5
C7—C8—C9117.0 (3)C22—C23—H23B109.5
C9—C8—H8121.5C22—C23—H23C109.5
C4—C9—S1112.27 (18)H23A—C23—H23B109.5
C4—C9—N3B93.4 (5)H23A—C23—H23C109.5
C4—C9—C8120.5 (2)H23B—C23—H23C109.5
C4—N3c—C2—N10179.9 (2)S1Bd—C4—C9—C8178.8 (4)
N3c—C4—C9—S1c0.5 (3)C2—N3Bd—C9—C8178.8 (4)
C5—C4—C9—S1c179.79 (18)C2—S1c—C9—C8179.8 (2)
C4—S1Bd—C2—N10179.3 (2)S1c—C2—N10—C11177.55 (15)
C9—N3Bd—C2—N10178.2 (6)N3Bd—C2—N10—C11174.4 (9)
C5—C4—C9—N3Bd177.7 (6)N3c—C2—N10—C110.6 (4)
S1Bd—C4—C9—N3Bd3.4 (7)S1Bd—C2—N10—C112.6 (4)
C2—N10—C11—C12178.51 (18)C20a—N19—C22—C2399.1 (3)
C4—S1Bd—C2—N3Bd1.8 (9)C20Bb—N19—C22—C2360.2 (7)
C4—N3c—C2—S1c1.7 (3)C9—C4—C5—C60.1 (4)
C9—S1c—C2—N10179.71 (16)N10—C11—C12—C132.3 (3)
C4—C5—C6—C70.1 (5)N10—C11—C12—C17176.20 (19)
C5—C4—C9—C80.0 (4)C11—C12—C13—C14178.74 (19)
C5—C6—C7—C80.1 (5)C11—C12—C13—O180.9 (3)
C6—C7—C8—C90.1 (5)C11—C12—C17—C16178.2 (2)
C7—C8—C9—S1c179.8 (2)C12—C13—C14—C150.0 (3)
C7—C8—C9—N3Bd175.9 (11)C13—C12—C17—C160.4 (3)
C7—C8—C9—C40.0 (4)C13—C14—C15—C160.5 (3)
C14—C15—N19—C20a178.3 (3)C13—C14—C15—N19179.0 (2)
C9—S1c—C2—N3c1.3 (2)C14—C15—C16—C171.1 (3)
C14—C15—N19—C20Bb142.1 (7)C14—C15—N19—C223.1 (4)
C16—C15—N19—C20a1.3 (4)C15—C16—C17—C121.0 (4)
C16—C15—N19—C20Bb38.4 (8)C15—N19—C20a—C21a84.6 (4)
C9—N3Bd—C2—S1Bd4.7 (15)C15—N19—C20Bb—C21Bb114.0 (11)
C2—N3c—C4—C5179.3 (2)C15—N19—C22—C2379.6 (3)
C2—S1Bd—C4—C5179.7 (2)C16—C15—N19—C22177.4 (2)
C2—S1Bd—C4—C91.3 (5)C17—C12—C13—C140.1 (3)
C2—N3c—C4—C91.4 (3)C17—C12—C13—O18179.50 (19)
S1Bd—C4—C5—C6179.0 (3)O18—C13—C14—C15179.6 (2)
N3c—C4—C5—C6179.3 (3)N19—C15—C16—C17178.5 (2)
C2—S1c—C9—C40.37 (18)C22—N19—C20Bb—C21Bb103.5 (12)
C2—N3Bd—C9—C44.7 (12)C22—N19—C20a—C21a94.1 (3)
N3c—C4—C9—C8179.3 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O18—H18···N100.90 (3)1.79 (3)2.582 (2)147 (1)
C16—H16···O18i0.932.483.312 (3)149
Symmetry code: (i) x+1, y, z.
7-(Diethylamino)-2,2-diphenyl-1,3-dioxa-2-borata-1,2-dihydronaphthalene (I) top
Crystal data top
C23H24BNO2Z = 4
Mr = 362.24F(000) = 760
Triclinic, P1Dx = 1.162 Mg m3
a = 10.6725 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 11.8934 (4) ÅCell parameters from 7067 reflections
c = 16.1411 (7) Åθ = 2.9–22.8°
α = 86.207 (3)°µ = 0.07 mm1
β = 87.553 (4)°T = 293 K
γ = 88.394 (3)°Needle, brown
V = 2041.82 (15) Å30.5 × 0.15 × 0.15 mm
Data collection top
SuperNova, Single source at offset/far, Eos
diffractometer
8340 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Mo) X-ray Source4623 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.046
Detector resolution: 15.9631 pixels mm-1θmax = 26.4°, θmin = 2.5°
ω scansh = 1313
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2022)
k = 1414
Tmin = 0.839, Tmax = 1.000l = 2020
33181 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.069H-atom parameters constrained
wR(F2) = 0.196 w = 1/[σ2(Fo2) + (0.0636P)2 + 0.750P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max < 0.001
8340 reflectionsΔρmax = 0.18 e Å3
491 parametersΔρmin = 0.18 e Å3
0 restraints
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
O10.53603 (19)0.09682 (14)0.73035 (12)0.0662 (5)
N10.8206 (3)0.1521 (2)0.42080 (15)0.0827 (8)
C10.5824 (3)0.1290 (2)0.66118 (19)0.0762 (9)
H10.5726470.2038350.6498760.091*
B10.5754 (3)0.0205 (2)0.75708 (19)0.0552 (8)
O20.59385 (18)0.09724 (13)0.67987 (11)0.0602 (5)
N20.3505 (2)0.6467 (2)0.95420 (14)0.0666 (6)
B20.7059 (3)0.5222 (2)0.66826 (19)0.0524 (7)
O30.65253 (18)0.40191 (14)0.66678 (12)0.0650 (5)
O40.60878 (15)0.59518 (13)0.71133 (10)0.0535 (5)
C240.5782 (3)0.3668 (2)0.72724 (17)0.0596 (7)
H240.5581920.2909860.7309690.072*
C250.5264 (2)0.4334 (2)0.78661 (16)0.0524 (6)
C260.4490 (3)0.3909 (2)0.85421 (18)0.0649 (8)
H260.4363440.3137400.8610570.078*
C270.3929 (3)0.4591 (3)0.90907 (18)0.0678 (8)
H270.3447520.4280830.9537680.081*
C280.4068 (2)0.5784 (2)0.89925 (16)0.0542 (6)
C290.4804 (2)0.6220 (2)0.83050 (15)0.0501 (6)
H290.4879680.6996600.8217330.060*
C300.5411 (2)0.5527 (2)0.77622 (15)0.0465 (6)
C310.8321 (3)0.5120 (2)0.71860 (16)0.0581 (7)
C320.9044 (3)0.4135 (3)0.7290 (2)0.0870 (10)
H320.8747400.3466630.7113730.104*
C331.0206 (5)0.4131 (5)0.7654 (3)0.1164 (16)
H331.0675310.3461840.7715360.140*
C341.0660 (4)0.5099 (6)0.7922 (3)0.1203 (18)
H341.1439840.5092660.8157940.144*
C350.9976 (4)0.6054 (4)0.7842 (2)0.1055 (13)
H351.0276740.6711920.8034190.127*
C360.8826 (3)0.6077 (3)0.7477 (2)0.0795 (9)
H360.8373990.6755850.7424860.095*
C370.7232 (3)0.5703 (2)0.57312 (16)0.0529 (6)
C380.8380 (3)0.5875 (3)0.53268 (19)0.0810 (10)
H380.9105600.5714970.5616500.097*
C390.8491 (4)0.6280 (3)0.4501 (2)0.0946 (11)
H390.9280810.6376330.4244010.114*
C400.7446 (4)0.6536 (3)0.4067 (2)0.0833 (10)
H400.7514500.6814880.3515100.100*
C410.6304 (4)0.6378 (3)0.4449 (2)0.0820 (9)
H410.5583120.6553470.4157340.098*
C420.6199 (3)0.5962 (2)0.52636 (19)0.0695 (8)
H420.5403740.5850470.5507790.083*
C430.2803 (3)0.6019 (3)1.02979 (19)0.0863 (10)
H43A0.2849600.6548401.0727240.104*
H43B0.3200420.5315851.0498030.104*
C440.1453 (4)0.5818 (4)1.0156 (2)0.1313 (17)
H44A0.1397490.5300150.9728390.197*
H44B0.1040130.6518790.9988070.197*
H44C0.1054630.5506421.0661150.197*
C450.3515 (3)0.7704 (3)0.9396 (2)0.0747 (9)
H45A0.4353590.7925520.9208210.090*
H45B0.3317270.8043840.9916590.090*
C460.2599 (3)0.8153 (3)0.8763 (3)0.1022 (12)
H46A0.2794440.7827550.8242720.153*
H46B0.2655740.8958250.8689170.153*
H46C0.1762860.7961090.8952830.153*
C20.6454 (3)0.0609 (2)0.60257 (18)0.0752 (9)
C30.7001 (5)0.1017 (3)0.5287 (2)0.1132 (15)
H30.6975010.1783850.5207800.136*
C40.7556 (4)0.0329 (3)0.4695 (2)0.1091 (14)
H40.7908060.0626570.4217040.131*
C50.7612 (3)0.0854 (3)0.47927 (18)0.0736 (9)
C60.7043 (3)0.1275 (2)0.55203 (16)0.0640 (8)
H60.7040110.2045560.5588610.077*
C70.6496 (3)0.0568 (2)0.61259 (16)0.0595 (7)
C80.7027 (3)0.0022 (2)0.80481 (17)0.0607 (7)
C90.7525 (3)0.1014 (3)0.83307 (19)0.0749 (9)
H90.7100550.1664180.8239030.090*
C100.8643 (4)0.1113 (4)0.8748 (2)0.0990 (12)
H100.8962080.1820340.8923400.119*
C110.9272 (4)0.0162 (5)0.8900 (2)0.1057 (13)
H111.0012300.0225990.9185130.127*
C120.8820 (4)0.0869 (4)0.8635 (3)0.1111 (14)
H120.9251090.1512700.8733400.133*
C130.7716 (3)0.0957 (3)0.8218 (2)0.0878 (10)
H130.7415210.1670750.8042790.105*
C140.4570 (2)0.0692 (2)0.80939 (16)0.0516 (6)
C150.4528 (3)0.0731 (2)0.89529 (16)0.0577 (7)
H150.5231630.0495530.9244710.069*
C160.3469 (3)0.1109 (2)0.93871 (19)0.0686 (8)
H160.3469430.1128590.9962140.082*
C170.2422 (3)0.1453 (3)0.8971 (2)0.0777 (9)
H170.1707080.1700220.9262560.093*
C180.2428 (3)0.1432 (3)0.8124 (2)0.0801 (9)
H180.1717880.1668230.7839910.096*
C190.3491 (3)0.1058 (2)0.76901 (19)0.0669 (8)
H190.3483980.1052270.7114520.080*
C200.8804 (4)0.1091 (3)0.3436 (2)0.1040 (13)
H20A0.8828250.1695800.3002280.125*
H20B0.8302990.0495680.3250290.125*
C211.0107 (6)0.0647 (5)0.3574 (3)0.185 (3)
H21A1.0472920.0397310.3061990.278*
H21B1.0082220.0025400.3984640.278*
H21C1.0602960.1232540.3763360.278*
C220.8287 (4)0.2749 (3)0.4276 (2)0.0998 (12)
H22A0.8329080.2908730.4855170.120*
H22B0.9044460.3019530.3983840.120*
C230.7185 (5)0.3336 (4)0.3917 (4)0.151 (2)
H23A0.7239360.4131350.3973320.227*
H23B0.6435850.3063890.4204680.227*
H23C0.7159120.3195420.3339210.227*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0925 (15)0.0455 (10)0.0604 (12)0.0145 (9)0.0079 (10)0.0031 (9)
N10.112 (2)0.0756 (18)0.0584 (15)0.0104 (15)0.0241 (15)0.0058 (13)
C10.120 (3)0.0468 (16)0.0630 (19)0.0167 (17)0.0004 (18)0.0103 (14)
B10.063 (2)0.0452 (16)0.0575 (18)0.0090 (14)0.0031 (15)0.0031 (14)
O20.0827 (13)0.0440 (10)0.0532 (11)0.0112 (9)0.0139 (9)0.0054 (8)
N20.0601 (15)0.0826 (18)0.0561 (14)0.0031 (12)0.0089 (12)0.0027 (12)
B20.0564 (18)0.0409 (15)0.0593 (18)0.0003 (13)0.0050 (15)0.0045 (13)
O30.0817 (14)0.0476 (10)0.0655 (12)0.0067 (9)0.0066 (11)0.0067 (9)
O40.0563 (11)0.0435 (9)0.0586 (11)0.0032 (8)0.0111 (9)0.0036 (8)
C240.0701 (19)0.0446 (15)0.0642 (18)0.0079 (13)0.0086 (15)0.0028 (13)
C250.0535 (15)0.0445 (14)0.0585 (16)0.0050 (12)0.0050 (13)0.0045 (12)
C260.0685 (19)0.0525 (16)0.0717 (19)0.0119 (14)0.0004 (15)0.0133 (14)
C270.0657 (19)0.0707 (19)0.0639 (18)0.0080 (15)0.0100 (15)0.0143 (15)
C280.0471 (15)0.0621 (17)0.0527 (15)0.0036 (12)0.0014 (12)0.0028 (13)
C290.0499 (15)0.0432 (13)0.0563 (15)0.0023 (11)0.0017 (12)0.0016 (12)
C300.0408 (13)0.0469 (14)0.0514 (14)0.0048 (11)0.0041 (11)0.0038 (11)
C310.0614 (17)0.0638 (17)0.0472 (15)0.0045 (14)0.0063 (13)0.0036 (13)
C320.092 (3)0.092 (2)0.074 (2)0.035 (2)0.0040 (19)0.0008 (18)
C330.098 (3)0.158 (5)0.087 (3)0.067 (3)0.001 (2)0.009 (3)
C340.064 (3)0.226 (6)0.068 (3)0.012 (3)0.0014 (19)0.009 (3)
C350.081 (3)0.150 (4)0.087 (3)0.032 (3)0.014 (2)0.002 (3)
C360.075 (2)0.083 (2)0.081 (2)0.0115 (18)0.0165 (18)0.0019 (18)
C370.0593 (17)0.0441 (14)0.0552 (15)0.0008 (12)0.0014 (13)0.0037 (11)
C380.068 (2)0.107 (3)0.0634 (19)0.0043 (18)0.0069 (16)0.0151 (17)
C390.090 (3)0.120 (3)0.068 (2)0.003 (2)0.019 (2)0.016 (2)
C400.121 (3)0.075 (2)0.0520 (18)0.001 (2)0.000 (2)0.0031 (15)
C410.097 (3)0.086 (2)0.065 (2)0.0049 (19)0.0242 (19)0.0045 (17)
C420.070 (2)0.075 (2)0.0646 (19)0.0096 (15)0.0085 (16)0.0056 (15)
C430.085 (2)0.119 (3)0.0552 (18)0.007 (2)0.0077 (17)0.0071 (18)
C440.081 (3)0.222 (5)0.089 (3)0.042 (3)0.018 (2)0.004 (3)
C450.067 (2)0.075 (2)0.084 (2)0.0118 (16)0.0163 (17)0.0291 (17)
C460.075 (2)0.070 (2)0.161 (4)0.0040 (18)0.010 (2)0.001 (2)
C20.124 (3)0.0470 (16)0.0546 (17)0.0147 (16)0.0106 (17)0.0072 (13)
C30.218 (5)0.0530 (19)0.068 (2)0.019 (2)0.026 (3)0.0160 (17)
C40.201 (4)0.066 (2)0.058 (2)0.003 (2)0.031 (2)0.0157 (17)
C50.104 (2)0.0641 (19)0.0519 (17)0.0083 (17)0.0107 (16)0.0035 (14)
C60.088 (2)0.0499 (15)0.0541 (16)0.0097 (14)0.0108 (15)0.0047 (13)
C70.080 (2)0.0506 (16)0.0479 (15)0.0087 (14)0.0052 (14)0.0071 (12)
C80.0573 (17)0.0616 (17)0.0621 (17)0.0040 (14)0.0142 (14)0.0098 (14)
C90.072 (2)0.082 (2)0.068 (2)0.0098 (17)0.0097 (17)0.0014 (16)
C100.084 (3)0.122 (3)0.086 (3)0.032 (2)0.010 (2)0.009 (2)
C110.065 (2)0.161 (4)0.092 (3)0.022 (3)0.004 (2)0.025 (3)
C120.063 (2)0.129 (4)0.146 (4)0.005 (2)0.011 (2)0.046 (3)
C130.065 (2)0.084 (2)0.118 (3)0.0039 (18)0.010 (2)0.026 (2)
C140.0516 (15)0.0459 (14)0.0561 (16)0.0074 (11)0.0000 (12)0.0067 (11)
C150.0536 (16)0.0622 (17)0.0550 (16)0.0028 (13)0.0038 (13)0.0078 (13)
C160.068 (2)0.0730 (19)0.0616 (18)0.0023 (15)0.0165 (15)0.0040 (15)
C170.058 (2)0.073 (2)0.097 (3)0.0061 (15)0.0165 (18)0.0113 (18)
C180.0563 (19)0.080 (2)0.102 (3)0.0042 (16)0.0100 (18)0.0170 (19)
C190.0656 (19)0.0669 (18)0.0668 (18)0.0041 (15)0.0071 (15)0.0095 (14)
C200.152 (4)0.102 (3)0.055 (2)0.004 (3)0.021 (2)0.0012 (18)
C210.173 (5)0.236 (7)0.130 (4)0.085 (5)0.069 (4)0.022 (4)
C220.117 (3)0.100 (3)0.081 (2)0.040 (2)0.033 (2)0.008 (2)
C230.154 (5)0.105 (4)0.189 (5)0.016 (3)0.040 (4)0.002 (3)
Geometric parameters (Å, º) top
O1—C11.279 (3)C43—H43B0.9700
O1—B11.562 (3)C43—C441.497 (5)
N1—C51.341 (4)C44—H44A0.9600
N1—C201.490 (4)C44—H44B0.9600
N1—C221.477 (4)C44—H44C0.9600
C1—H10.9300C45—H45A0.9700
C1—C21.370 (4)C45—H45B0.9700
B1—O21.504 (3)C45—C461.507 (5)
B1—C81.593 (4)C46—H46A0.9600
B1—C141.606 (4)C46—H46B0.9600
O2—C71.328 (3)C46—H46C0.9600
N2—C281.353 (3)C2—C31.414 (4)
N2—C431.481 (4)C2—C71.422 (4)
N2—C451.474 (4)C3—H30.9300
B2—O31.557 (3)C3—C41.345 (5)
B2—O41.510 (3)C4—H40.9300
B2—C311.600 (4)C4—C51.430 (4)
B2—C371.608 (4)C5—C61.414 (4)
O3—C241.286 (3)C6—H60.9300
O4—C301.327 (3)C6—C71.369 (3)
C24—H240.9300C8—C91.386 (4)
C24—C251.372 (4)C8—C131.398 (4)
C25—C261.415 (4)C9—H90.9300
C25—C301.430 (3)C9—C101.394 (5)
C26—H260.9300C10—H100.9300
C26—C271.350 (4)C10—C111.372 (6)
C27—H270.9300C11—H110.9300
C27—C281.428 (4)C11—C121.354 (6)
C28—C291.411 (3)C12—H120.9300
C29—H290.9300C12—C131.380 (5)
C29—C301.373 (3)C13—H130.9300
C31—C321.389 (4)C14—C151.389 (4)
C31—C361.390 (4)C14—C191.392 (4)
C32—H320.9300C15—H150.9300
C32—C331.395 (6)C15—C161.385 (4)
C33—H330.9300C16—H160.9300
C33—C341.364 (6)C16—C171.367 (4)
C34—H340.9300C17—H170.9300
C34—C351.336 (6)C17—C181.368 (4)
C35—H350.9300C18—H180.9300
C35—C361.383 (5)C18—C191.386 (4)
C36—H360.9300C19—H190.9300
C37—C381.378 (4)C20—H20A0.9700
C37—C421.378 (4)C20—H20B0.9700
C38—H380.9300C20—C211.494 (6)
C38—C391.389 (4)C21—H21A0.9600
C39—H390.9300C21—H21B0.9600
C39—C401.358 (5)C21—H21C0.9600
C40—H400.9300C22—H22A0.9700
C40—C411.355 (5)C22—H22B0.9700
C41—H410.9300C22—C231.471 (6)
C41—C421.376 (4)C23—H23A0.9600
C42—H420.9300C23—H23B0.9600
C43—H43A0.9700C23—H23C0.9600
C1—O1—B1117.3 (2)H44A—C44—H44C109.5
C5—N1—C20123.0 (3)H44B—C44—H44C109.5
C5—N1—C22122.1 (3)N2—C45—H45A108.9
C22—N1—C20114.9 (3)N2—C45—H45B108.9
O1—C1—H1117.7N2—C45—C46113.3 (3)
O1—C1—C2124.6 (3)H45A—C45—H45B107.7
C2—C1—H1117.7C46—C45—H45A108.9
O1—B1—C8107.7 (2)C46—C45—H45B108.9
O1—B1—C14105.8 (2)C45—C46—H46A109.5
O2—B1—O1108.1 (2)C45—C46—H46B109.5
O2—B1—C8111.0 (2)C45—C46—H46C109.5
O2—B1—C14107.4 (2)H46A—C46—H46B109.5
C8—B1—C14116.4 (2)H46A—C46—H46C109.5
C7—O2—B1119.3 (2)H46B—C46—H46C109.5
C28—N2—C43122.1 (3)C1—C2—C3122.5 (3)
C28—N2—C45121.3 (2)C1—C2—C7119.6 (3)
C45—N2—C43116.5 (2)C3—C2—C7117.8 (3)
O3—B2—C31107.8 (2)C2—C3—H3119.1
O3—B2—C37106.8 (2)C4—C3—C2121.9 (3)
O4—B2—O3107.9 (2)C4—C3—H3119.1
O4—B2—C31110.8 (2)C3—C4—H4119.6
O4—B2—C37108.3 (2)C3—C4—C5120.7 (3)
C31—B2—C37115.0 (2)C5—C4—H4119.6
C24—O3—B2118.3 (2)N1—C5—C4119.8 (3)
C30—O4—B2120.12 (19)N1—C5—C6122.3 (3)
O3—C24—H24117.7C6—C5—C4117.8 (3)
O3—C24—C25124.6 (2)C5—C6—H6119.4
C25—C24—H24117.7C7—C6—C5121.1 (3)
C24—C25—C26123.0 (2)C7—C6—H6119.4
C24—C25—C30118.9 (2)O2—C7—C2118.6 (2)
C26—C25—C30117.8 (2)O2—C7—C6120.8 (2)
C25—C26—H26119.0C6—C7—C2120.6 (2)
C27—C26—C25121.9 (3)C9—C8—B1125.0 (3)
C27—C26—H26119.0C9—C8—C13115.4 (3)
C26—C27—H27119.6C13—C8—B1119.6 (3)
C26—C27—C28120.8 (2)C8—C9—H9119.0
C28—C27—H27119.6C8—C9—C10122.0 (3)
N2—C28—C27120.8 (2)C10—C9—H9119.0
N2—C28—C29121.4 (2)C9—C10—H10120.1
C29—C28—C27117.8 (2)C11—C10—C9119.8 (4)
C28—C29—H29119.2C11—C10—H10120.1
C30—C29—C28121.6 (2)C10—C11—H11119.9
C30—C29—H29119.2C12—C11—C10120.3 (4)
O4—C30—C25119.0 (2)C12—C11—H11119.9
O4—C30—C29120.8 (2)C11—C12—H12120.3
C29—C30—C25120.0 (2)C11—C12—C13119.5 (4)
C32—C31—B2124.0 (3)C13—C12—H12120.3
C32—C31—C36115.6 (3)C8—C13—H13118.5
C36—C31—B2120.0 (3)C12—C13—C8123.0 (4)
C31—C32—H32119.4C12—C13—H13118.5
C31—C32—C33121.2 (4)C15—C14—B1123.5 (2)
C33—C32—H32119.4C15—C14—C19116.5 (2)
C32—C33—H33119.7C19—C14—B1119.9 (2)
C34—C33—C32120.6 (4)C14—C15—H15119.0
C34—C33—H33119.7C16—C15—C14121.9 (3)
C33—C34—H34120.2C16—C15—H15119.0
C35—C34—C33119.5 (5)C15—C16—H16120.0
C35—C34—H34120.2C17—C16—C15120.0 (3)
C34—C35—H35119.7C17—C16—H16120.0
C34—C35—C36120.7 (4)C16—C17—H17120.1
C36—C35—H35119.7C16—C17—C18119.8 (3)
C31—C36—H36118.8C18—C17—H17120.1
C35—C36—C31122.3 (4)C17—C18—H18120.0
C35—C36—H36118.8C17—C18—C19120.1 (3)
C38—C37—B2123.9 (3)C19—C18—H18120.0
C38—C37—C42115.7 (3)C14—C19—H19119.2
C42—C37—B2120.4 (2)C18—C19—C14121.7 (3)
C37—C38—H38118.9C18—C19—H19119.2
C37—C38—C39122.2 (3)N1—C20—H20A109.3
C39—C38—H38118.9N1—C20—H20B109.3
C38—C39—H39120.0N1—C20—C21111.6 (3)
C40—C39—C38120.1 (3)H20A—C20—H20B108.0
C40—C39—H39120.0C21—C20—H20A109.3
C39—C40—H40120.5C21—C20—H20B109.3
C41—C40—C39119.1 (3)C20—C21—H21A109.5
C41—C40—H40120.5C20—C21—H21B109.5
C40—C41—H41119.7C20—C21—H21C109.5
C40—C41—C42120.6 (3)H21A—C21—H21B109.5
C42—C41—H41119.7H21A—C21—H21C109.5
C37—C42—H42118.8H21B—C21—H21C109.5
C41—C42—C37122.4 (3)N1—C22—H22A109.6
C41—C42—H42118.8N1—C22—H22B109.6
N2—C43—H43A108.9H22A—C22—H22B108.1
N2—C43—H43B108.9C23—C22—N1110.2 (4)
N2—C43—C44113.3 (3)C23—C22—H22A109.6
H43A—C43—H43B107.7C23—C22—H22B109.6
C44—C43—H43A108.9C22—C23—H23A109.5
C44—C43—H43B108.9C22—C23—H23B109.5
C43—C44—H44A109.5C22—C23—H23C109.5
C43—C44—H44B109.5H23A—C23—H23B109.5
C43—C44—H44C109.5H23A—C23—H23C109.5
H44A—C44—H44B109.5H23B—C23—H23C109.5
O1—C1—C2—C3177.0 (4)C31—B2—O4—C3079.9 (3)
O1—C1—C2—C77.5 (5)C31—B2—C37—C388.7 (4)
O1—B1—O2—C740.4 (3)C31—B2—C37—C42172.0 (2)
O1—B1—C8—C913.0 (4)C31—C32—C33—C340.3 (6)
O1—B1—C8—C13167.9 (2)C32—C31—C36—C350.4 (4)
O1—B1—C14—C15105.6 (3)C32—C33—C34—C350.8 (7)
O1—B1—C14—C1971.5 (3)C33—C34—C35—C361.3 (6)
N1—C5—C6—C7176.8 (3)C34—C35—C36—C310.7 (5)
C1—O1—B1—O233.7 (3)C36—C31—C32—C330.9 (4)
C1—O1—B1—C886.4 (3)C37—B2—O3—C24147.9 (2)
C1—O1—B1—C14148.5 (3)C37—B2—O4—C30153.1 (2)
C1—C2—C3—C4176.2 (4)C37—B2—C31—C3296.0 (3)
C1—C2—C7—O21.3 (5)C37—B2—C31—C3677.3 (3)
C1—C2—C7—C6175.3 (3)C37—C38—C39—C400.9 (6)
B1—O1—C1—C212.1 (5)C38—C37—C42—C410.8 (4)
B1—O2—C7—C224.8 (4)C38—C39—C40—C410.7 (6)
B1—O2—C7—C6158.6 (3)C39—C40—C41—C420.2 (5)
B1—C8—C9—C10179.7 (3)C40—C41—C42—C371.0 (5)
B1—C8—C13—C12179.4 (3)C42—C37—C38—C390.2 (5)
B1—C14—C15—C16177.0 (2)C43—N2—C28—C274.5 (4)
B1—C14—C19—C18176.8 (3)C43—N2—C28—C29175.7 (2)
O2—B1—C8—C9131.1 (3)C43—N2—C45—C46100.7 (3)
O2—B1—C8—C1349.8 (3)C45—N2—C28—C27172.7 (3)
O2—B1—C14—C15139.1 (2)C45—N2—C28—C297.1 (4)
O2—B1—C14—C1943.8 (3)C45—N2—C43—C4489.6 (4)
N2—C28—C29—C30177.7 (2)C2—C3—C4—C50.2 (7)
B2—O3—C24—C2510.8 (4)C3—C2—C7—O2177.0 (3)
B2—O4—C30—C2522.6 (3)C3—C2—C7—C60.4 (5)
B2—O4—C30—C29160.8 (2)C3—C4—C5—N1177.8 (4)
B2—C31—C32—C33172.7 (3)C3—C4—C5—C61.3 (6)
B2—C31—C36—C35173.4 (3)C4—C5—C6—C72.3 (5)
B2—C37—C38—C39179.2 (3)C5—N1—C20—C2185.1 (5)
B2—C37—C42—C41179.8 (3)C5—N1—C22—C2387.7 (4)
O3—B2—O4—C3037.9 (3)C5—C6—C7—O2178.4 (3)
O3—B2—C31—C3223.0 (3)C5—C6—C7—C21.9 (5)
O3—B2—C31—C36163.8 (2)C7—C2—C3—C40.6 (6)
O3—B2—C37—C38110.8 (3)C8—B1—O2—C777.5 (3)
O3—B2—C37—C4268.5 (3)C8—B1—C14—C1513.9 (4)
O3—C24—C25—C26177.4 (3)C8—B1—C14—C19168.9 (2)
O3—C24—C25—C308.6 (4)C8—C9—C10—C111.0 (5)
O4—B2—O3—C2431.6 (3)C9—C8—C13—C120.3 (5)
O4—B2—C31—C32140.8 (3)C9—C10—C11—C120.9 (6)
O4—B2—C31—C3645.9 (3)C10—C11—C12—C130.6 (6)
O4—B2—C37—C38133.2 (3)C11—C12—C13—C80.3 (6)
O4—B2—C37—C4247.5 (3)C13—C8—C9—C100.6 (4)
C24—C25—C26—C27175.9 (3)C14—B1—O2—C7154.2 (2)
C24—C25—C30—O42.8 (4)C14—B1—C8—C9105.5 (3)
C24—C25—C30—C29173.9 (2)C14—B1—C8—C1373.5 (3)
C25—C26—C27—C282.0 (5)C14—C15—C16—C170.3 (4)
C26—C25—C30—O4177.1 (2)C15—C14—C19—C180.6 (4)
C26—C25—C30—C290.5 (4)C15—C16—C17—C180.6 (5)
C26—C27—C28—N2180.0 (3)C16—C17—C18—C190.3 (5)
C26—C27—C28—C290.1 (4)C17—C18—C19—C140.3 (5)
C27—C28—C29—C302.5 (4)C19—C14—C15—C160.2 (4)
C28—N2—C43—C4487.7 (4)C20—N1—C5—C41.3 (5)
C28—N2—C45—C4676.7 (3)C20—N1—C5—C6179.7 (3)
C28—C29—C30—O4179.2 (2)C20—N1—C22—C2390.9 (4)
C28—C29—C30—C252.6 (4)C22—N1—C5—C4179.7 (4)
C30—C25—C26—C271.8 (4)C22—N1—C5—C61.2 (5)
C31—B2—O3—C2488.0 (3)C22—N1—C20—C2196.3 (4)
Hydrogen-bond geometry (Å, º) top
Cg3, Cg4, Cg7, Cg8 and Cg9 are the centroids of rings C3–C13, C14–C19, C25–C30, C31–C36 and C37–C42, respectively.
D—H···AD—HH···AD···AD—H···A
C24—H24···O20.932.513.343 (3)149
C1—H1···O4i0.932.553.334 (3)142
C3—H3···Cg9i0.932.593.510 (4)169
C23—H23A···Cg90.962.883.771 (5)155
C26—H26···Cg40.932.663.562 (3)164
C46—H46B···Cg4ii0.962.693.623 (4)164
C21—H21A···Cg3iii0.962.873.815 (5)168
C43—H43B···Cg7iv0.962.933.626 (3)129
C44—H44C···Cg8iv0.962.953.876 (4)162
Symmetry codes: (i) x, y1, z; (ii) x, y+1, z; (iii) x+2, y, z+1; (iv) x+1, y+1, z+2.
Photophysical data of examined compounds (in CHCl3, 10 µM) top
CompoundAbsorptionEmissionStokes shift
λabs (nm) / (ε 103 M-1.cm-1)λem (nm)Intensity (a.u.)Δν (cm-1)
Et2N-CHO343 (111)425224-
Et2N-Bz436 (65); 504 (5)481 / 51019533 / 185163327
complex (I)347 (73)432273495670
 

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