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In the title compound, C16H14N3+·C24H20B, both the cation and the anion are involved in inter­molecular C—H...π(arene) inter­actions as donors and acceptors.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043467/gg2005sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043467/gg2005Isup2.hkl
Contains datablock I

CCDC reference: 627663

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.049
  • wR factor = 0.125
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.65 Ratio PLAT420_ALERT_2_C D-H Without Acceptor N2 - H5 ... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000b); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

N-(1-Phenyl-1,2-dihydro-2-pyridyl)pyridin-2-amine tetraphenylborate top
Crystal data top
C16H14N3+·C24H20BF(000) = 1200
Mr = 567.51Dx = 1.20 Mg m3
Monoclinic, P21/cMelting point: 425 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 9.0635 (2) ÅCell parameters from 22839 reflections
b = 16.7776 (1) Åθ = 1.6–25.4°
c = 20.8156 (4) ŵ = 0.07 mm1
β = 97.096 (1)°T = 273 K
V = 3141.05 (9) Å3Block, yellow
Z = 40.50 × 0.35 × 0.25 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
5722 independent reflections
Radiation source: fine-focus sealed tube4154 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω scansθmax = 25.4°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2000a)
h = 1010
Tmin = 0.879, Tmax = 0.983k = 2020
16573 measured reflectionsl = 2125
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.125H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0481P)2 + 0.729P]
where P = (Fo2 + 2Fc2)/3
5722 reflections(Δ/σ)max < 0.001
401 parametersΔρmax = 0.15 e Å3
1 restraintΔρmin = 0.16 e Å3
Special details top

Experimental. IR (KBr, cm-1): 3057, 1660, 1589, 1470; UV/Vis (solid; λmax) 406, 620, 804 nm.

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
N10.5855 (2)0.62758 (12)0.01106 (9)0.0844 (6)
N20.5948 (2)0.70772 (11)0.10420 (8)0.0632 (5)
N30.45317 (16)0.81534 (9)0.13029 (7)0.0513 (4)
C10.6428 (4)0.56506 (17)0.01832 (12)0.1017 (9)
H10.60020.55220.06000.122*
C20.7581 (3)0.51946 (15)0.00860 (12)0.0932 (8)
H20.79240.47680.01400.112*
C30.8228 (3)0.53785 (13)0.06992 (11)0.0747 (6)
H30.90290.50840.08950.090*
C40.7671 (2)0.60033 (12)0.10166 (10)0.0630 (5)
H40.80740.61350.14360.076*
C50.6503 (2)0.64326 (12)0.07046 (9)0.0579 (5)
C60.4899 (2)0.76300 (12)0.08464 (8)0.0541 (5)
C70.4155 (2)0.77065 (13)0.02154 (9)0.0626 (5)
H70.43880.73670.01110.075*
C80.3096 (2)0.82764 (14)0.00823 (10)0.0668 (6)
H80.26060.83200.03360.080*
C90.2733 (2)0.87944 (14)0.05572 (10)0.0659 (6)
H90.20030.91810.04630.079*
C100.3472 (2)0.87219 (13)0.11632 (9)0.0587 (5)
H100.32480.90670.14880.070*
C110.5258 (2)0.81224 (11)0.19732 (8)0.0487 (4)
C120.4532 (2)0.77526 (11)0.24313 (9)0.0533 (5)
H120.36280.74970.23160.064*
C130.5176 (2)0.77678 (12)0.30685 (9)0.0622 (5)
H130.46970.75270.33880.075*
C140.6524 (3)0.81377 (12)0.32314 (10)0.0651 (6)
H140.69520.81440.36610.078*
C150.7242 (2)0.84976 (13)0.27660 (10)0.0649 (6)
H150.81570.87420.28810.078*
C160.6611 (2)0.84983 (12)0.21276 (10)0.0588 (5)
H160.70850.87460.18100.071*
C170.99158 (19)0.18285 (10)0.14014 (8)0.0443 (4)
C180.9087 (2)0.25310 (11)0.13963 (10)0.0613 (5)
H180.84530.26000.17110.074*
C190.9168 (3)0.31281 (14)0.09455 (13)0.0831 (7)
H190.85980.35870.09620.100*
C201.0080 (3)0.30469 (15)0.04765 (12)0.0844 (8)
H201.01450.34510.01760.101*
C211.0902 (3)0.23650 (15)0.04518 (10)0.0744 (7)
H211.15180.23020.01300.089*
C221.0815 (2)0.17664 (12)0.09085 (9)0.0575 (5)
H221.13790.13070.08830.069*
C230.85558 (19)0.04905 (10)0.14602 (8)0.0442 (4)
C240.9056 (2)0.01031 (13)0.10741 (9)0.0634 (5)
H241.00690.02100.11110.076*
C260.6597 (3)0.04038 (16)0.05743 (11)0.0848 (8)
H260.59520.06960.02820.102*
C250.8097 (3)0.05447 (14)0.06333 (10)0.0825 (7)
H250.84760.09330.03800.099*
C270.6061 (3)0.01679 (15)0.09470 (11)0.0744 (7)
H270.50430.02630.09110.089*
C280.7020 (2)0.06082 (12)0.13791 (9)0.0546 (5)
H280.66240.09980.16250.065*
C290.90892 (19)0.13791 (11)0.25691 (8)0.0472 (4)
C300.9645 (2)0.20690 (13)0.28954 (10)0.0662 (6)
H301.02670.24040.26960.079*
C310.9292 (3)0.22670 (19)0.35098 (13)0.0928 (9)
H310.96850.27270.37130.111*
C320.8378 (3)0.1791 (2)0.38134 (12)0.1045 (12)
H320.81470.19240.42230.125*
C330.7802 (3)0.11162 (19)0.35108 (11)0.0864 (8)
H330.71700.07910.37140.104*
C340.8156 (2)0.09122 (14)0.28995 (9)0.0602 (5)
H340.77560.04480.27050.072*
C351.12672 (18)0.06389 (10)0.21670 (7)0.0395 (4)
C361.26501 (19)0.10104 (11)0.22200 (9)0.0492 (4)
H361.27120.15190.20490.059*
C371.3942 (2)0.06560 (13)0.25168 (10)0.0614 (5)
H371.48410.09280.25390.074*
C381.3897 (2)0.00917 (14)0.27765 (10)0.0660 (6)
H381.47590.03310.29770.079*
C391.2555 (2)0.04827 (12)0.27364 (10)0.0637 (5)
H391.25060.09900.29120.076*
C401.1276 (2)0.01242 (11)0.24362 (9)0.0521 (5)
H401.03850.04030.24130.063*
B10.9704 (2)0.10865 (11)0.18979 (9)0.0400 (4)
H50.634 (2)0.7107 (13)0.1441 (8)0.078 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.1183 (17)0.0778 (13)0.0523 (11)0.0032 (12)0.0081 (10)0.0153 (10)
N20.0762 (12)0.0689 (11)0.0411 (9)0.0044 (9)0.0066 (8)0.0067 (8)
N30.0513 (9)0.0585 (10)0.0419 (8)0.0060 (7)0.0034 (7)0.0043 (7)
C10.165 (3)0.0816 (18)0.0538 (14)0.0005 (19)0.0050 (16)0.0226 (13)
C20.147 (3)0.0642 (15)0.0685 (16)0.0034 (16)0.0151 (16)0.0127 (13)
C30.0959 (17)0.0599 (13)0.0697 (15)0.0020 (12)0.0160 (12)0.0038 (11)
C40.0771 (14)0.0594 (13)0.0515 (12)0.0083 (11)0.0046 (10)0.0008 (10)
C50.0764 (14)0.0562 (12)0.0415 (10)0.0150 (10)0.0093 (9)0.0043 (9)
C60.0584 (12)0.0606 (12)0.0418 (10)0.0134 (10)0.0009 (8)0.0015 (9)
C70.0691 (13)0.0746 (14)0.0413 (10)0.0171 (11)0.0051 (9)0.0071 (10)
C80.0662 (13)0.0857 (16)0.0446 (11)0.0244 (12)0.0089 (10)0.0189 (11)
C90.0559 (12)0.0780 (15)0.0605 (13)0.0060 (11)0.0060 (10)0.0210 (11)
C100.0535 (11)0.0663 (13)0.0547 (12)0.0008 (10)0.0001 (9)0.0099 (10)
C110.0523 (11)0.0498 (10)0.0412 (10)0.0038 (8)0.0050 (8)0.0013 (8)
C120.0581 (11)0.0521 (11)0.0477 (10)0.0030 (9)0.0014 (9)0.0023 (9)
C130.0798 (15)0.0574 (12)0.0474 (11)0.0134 (11)0.0003 (10)0.0055 (9)
C140.0817 (15)0.0573 (12)0.0494 (12)0.0247 (11)0.0188 (11)0.0056 (10)
C150.0582 (12)0.0638 (13)0.0666 (14)0.0063 (10)0.0166 (10)0.0070 (11)
C160.0531 (11)0.0629 (13)0.0579 (12)0.0006 (9)0.0035 (9)0.0011 (10)
C170.0480 (10)0.0424 (10)0.0390 (9)0.0049 (8)0.0080 (7)0.0031 (7)
C180.0680 (13)0.0472 (11)0.0652 (13)0.0009 (10)0.0054 (10)0.0030 (10)
C190.105 (2)0.0523 (13)0.0844 (18)0.0008 (13)0.0186 (15)0.0147 (12)
C200.121 (2)0.0600 (15)0.0625 (15)0.0318 (15)0.0287 (15)0.0218 (12)
C210.0999 (18)0.0787 (16)0.0421 (11)0.0298 (14)0.0009 (11)0.0048 (11)
C220.0750 (13)0.0556 (11)0.0409 (10)0.0111 (10)0.0027 (9)0.0011 (9)
C230.0480 (10)0.0475 (10)0.0365 (9)0.0082 (8)0.0028 (7)0.0016 (8)
C240.0678 (13)0.0676 (13)0.0551 (12)0.0121 (11)0.0081 (10)0.0187 (10)
C260.107 (2)0.0850 (18)0.0541 (14)0.0517 (16)0.0244 (13)0.0105 (13)
C250.119 (2)0.0727 (15)0.0550 (13)0.0295 (15)0.0097 (13)0.0209 (11)
C270.0652 (14)0.0817 (16)0.0693 (15)0.0276 (12)0.0197 (11)0.0215 (13)
C280.0514 (11)0.0587 (12)0.0505 (11)0.0079 (9)0.0059 (8)0.0096 (9)
C290.0418 (9)0.0587 (11)0.0385 (9)0.0151 (8)0.0048 (7)0.0046 (8)
C300.0576 (12)0.0786 (15)0.0579 (12)0.0142 (10)0.0117 (9)0.0268 (11)
C310.0800 (17)0.125 (2)0.0659 (16)0.0426 (17)0.0221 (13)0.0502 (16)
C320.091 (2)0.179 (3)0.0408 (13)0.074 (2)0.0058 (13)0.0201 (18)
C330.0808 (16)0.135 (2)0.0447 (13)0.0460 (16)0.0150 (11)0.0209 (14)
C340.0603 (12)0.0777 (14)0.0426 (11)0.0200 (11)0.0066 (9)0.0082 (10)
C350.0429 (9)0.0391 (9)0.0370 (9)0.0014 (7)0.0062 (7)0.0035 (7)
C360.0435 (10)0.0495 (10)0.0549 (11)0.0009 (8)0.0069 (8)0.0050 (8)
C370.0417 (10)0.0702 (14)0.0714 (13)0.0052 (9)0.0030 (9)0.0013 (11)
C380.0571 (13)0.0719 (15)0.0668 (13)0.0279 (11)0.0001 (10)0.0018 (11)
C390.0765 (15)0.0474 (11)0.0684 (13)0.0193 (10)0.0128 (11)0.0110 (10)
C400.0538 (11)0.0439 (10)0.0594 (11)0.0006 (8)0.0097 (9)0.0024 (9)
B10.0395 (10)0.0422 (11)0.0373 (10)0.0004 (8)0.0010 (8)0.0033 (8)
Geometric parameters (Å, º) top
N1—C11.350 (3)C20—C211.369 (4)
N1—C51.328 (2)C20—H200.9300
N2—C51.415 (3)C21—C221.392 (3)
N2—C61.354 (3)C21—H210.9300
N2—H50.864 (15)C22—H220.9300
N3—C101.360 (2)C23—C241.390 (3)
N3—C61.365 (2)C23—C281.396 (2)
N3—C111.468 (2)C23—B11.637 (2)
C1—C21.359 (4)C24—C251.396 (3)
C1—H10.9300C24—H240.9300
C2—C31.372 (3)C26—C271.361 (4)
C2—H20.9300C26—C251.370 (4)
C3—C41.369 (3)C26—H260.9300
C3—H30.9300C25—H250.9300
C4—C51.375 (3)C27—C281.385 (3)
C4—H40.9300C27—H270.9300
C6—C71.406 (2)C28—H280.9300
C7—C81.359 (3)C29—C341.395 (3)
C7—H70.9300C29—C301.404 (3)
C8—C91.386 (3)C29—B11.642 (3)
C8—H80.9300C30—C311.396 (3)
C9—C101.358 (3)C30—H300.9300
C9—H90.9300C31—C321.361 (4)
C10—H100.9300C31—H310.9300
C11—C121.372 (3)C32—C331.368 (4)
C11—C161.381 (3)C32—H320.9300
C12—C131.382 (3)C33—C341.393 (3)
C12—H120.9300C33—H330.9300
C13—C141.374 (3)C34—H340.9300
C13—H130.9300C35—C361.392 (2)
C14—C151.372 (3)C35—C401.397 (2)
C14—H140.9300C35—B11.640 (2)
C15—C161.380 (3)C36—C371.388 (2)
C15—H150.9300C36—H360.9300
C16—H160.9300C37—C381.369 (3)
C17—C221.391 (3)C37—H370.9300
C17—C181.397 (3)C38—C391.376 (3)
C17—B11.644 (3)C38—H380.9300
C18—C191.381 (3)C39—C401.384 (3)
C18—H180.9300C39—H390.9300
C19—C201.362 (4)C40—H400.9300
C19—H190.9300
C5—N1—C1115.2 (2)C20—C21—C22120.0 (2)
C6—N2—C5130.80 (17)C20—C21—H21120.0
C6—N2—H5116.2 (15)C22—C21—H21120.0
C5—N2—H5113.0 (15)C17—C22—C21122.5 (2)
C10—N3—C6121.95 (16)C17—C22—H22118.7
C10—N3—C11116.76 (15)C21—C22—H22118.7
C6—N3—C11121.29 (15)C24—C23—C28115.02 (17)
N1—C1—C2124.7 (2)C24—C23—B1121.96 (16)
N1—C1—H1117.6C28—C23—B1122.48 (16)
C2—C1—H1117.6C23—C24—C25122.6 (2)
C1—C2—C3118.4 (2)C23—C24—H24118.7
C1—C2—H2120.8C25—C24—H24118.7
C3—C2—H2120.8C27—C26—C25119.4 (2)
C4—C3—C2118.7 (2)C27—C26—H26120.3
C4—C3—H3120.6C25—C26—H26120.3
C2—C3—H3120.6C26—C25—C24119.8 (2)
C3—C4—C5118.8 (2)C26—C25—H25120.1
C3—C4—H4120.6C24—C25—H25120.1
C5—C4—H4120.6C26—C27—C28120.4 (2)
N1—C5—C4124.2 (2)C26—C27—H27119.8
N1—C5—N2118.0 (2)C28—C27—H27119.8
C4—C5—N2117.76 (17)C27—C28—C23122.7 (2)
N2—C6—N3116.99 (16)C27—C28—H28118.7
N2—C6—C7125.52 (19)C23—C28—H28118.7
N3—C6—C7117.48 (19)C34—C29—C30115.33 (18)
C8—C7—C6120.0 (2)C34—C29—B1122.81 (16)
C8—C7—H7120.0C30—C29—B1121.27 (17)
C6—C7—H7120.0C31—C30—C29122.0 (3)
C7—C8—C9121.32 (19)C31—C30—H30119.0
C7—C8—H8119.3C29—C30—H30119.0
C9—C8—H8119.3C32—C31—C30120.5 (3)
C10—C9—C8118.2 (2)C32—C31—H31119.8
C10—C9—H9120.9C30—C31—H31119.8
C8—C9—H9120.9C31—C32—C33119.4 (2)
C9—C10—N3121.0 (2)C31—C32—H32120.3
C9—C10—H10119.5C33—C32—H32120.3
N3—C10—H10119.5C32—C33—C34120.4 (3)
C12—C11—C16122.22 (17)C32—C33—H33119.8
C12—C11—N3118.62 (16)C34—C33—H33119.8
C16—C11—N3119.09 (16)C33—C34—C29122.3 (2)
C11—C12—C13118.49 (19)C33—C34—H34118.8
C11—C12—H12120.8C29—C34—H34118.8
C13—C12—H12120.8C36—C35—C40114.70 (16)
C14—C13—C12120.1 (2)C36—C35—B1123.62 (15)
C14—C13—H13119.9C40—C35—B1121.24 (15)
C12—C13—H13119.9C37—C36—C35123.03 (17)
C15—C14—C13120.60 (18)C37—C36—H36118.5
C15—C14—H14119.7C35—C36—H36118.5
C13—C14—H14119.7C38—C37—C36120.27 (19)
C14—C15—C16120.3 (2)C38—C37—H37119.9
C14—C15—H15119.9C36—C37—H37119.9
C16—C15—H15119.9C37—C38—C39118.82 (18)
C15—C16—C11118.3 (2)C37—C38—H38120.6
C15—C16—H16120.9C39—C38—H38120.6
C11—C16—H16120.9C38—C39—C40120.33 (19)
C22—C17—C18114.90 (17)C38—C39—H39119.8
C22—C17—B1122.11 (16)C40—C39—H39119.8
C18—C17—B1122.63 (16)C39—C40—C35122.84 (18)
C19—C18—C17122.9 (2)C39—C40—H40118.6
C19—C18—H18118.5C35—C40—H40118.6
C17—C18—H18118.5C23—B1—C35111.93 (14)
C20—C19—C18120.2 (2)C23—B1—C29113.40 (14)
C20—C19—H19119.9C35—B1—C29102.48 (13)
C18—C19—H19119.9C23—B1—C17103.19 (13)
C19—C20—C21119.4 (2)C35—B1—C17113.47 (14)
C19—C20—H20120.3C29—B1—C17112.75 (14)
C21—C20—H20120.3
C5—N1—C1—C20.0 (4)C23—C24—C25—C260.7 (3)
N1—C1—C2—C30.4 (5)C25—C26—C27—C280.5 (3)
C1—C2—C3—C41.0 (4)C26—C27—C28—C230.5 (3)
C2—C3—C4—C51.2 (3)C24—C23—C28—C270.0 (3)
C1—N1—C5—C40.2 (3)B1—C23—C28—C27171.70 (17)
C1—N1—C5—N2179.5 (2)C34—C29—C30—C310.5 (3)
C3—C4—C5—N10.9 (3)B1—C29—C30—C31170.91 (18)
C3—C4—C5—N2179.84 (18)C29—C30—C31—C320.4 (3)
C6—N2—C5—N15.9 (3)C30—C31—C32—C330.2 (4)
C6—N2—C5—C4174.8 (2)C31—C32—C33—C340.5 (4)
C5—N2—C6—N3175.76 (18)C32—C33—C34—C290.4 (3)
C5—N2—C6—C73.9 (3)C30—C29—C34—C330.1 (3)
C10—N3—C6—N2178.63 (17)B1—C29—C34—C33171.15 (17)
C11—N3—C6—N20.8 (3)C40—C35—C36—C370.1 (3)
C10—N3—C6—C71.1 (3)B1—C35—C36—C37172.33 (17)
C11—N3—C6—C7179.53 (16)C35—C36—C37—C380.2 (3)
N2—C6—C7—C8178.52 (19)C36—C37—C38—C390.1 (3)
N3—C6—C7—C81.2 (3)C37—C38—C39—C400.2 (3)
C6—C7—C8—C90.5 (3)C38—C39—C40—C350.5 (3)
C7—C8—C9—C100.4 (3)C36—C35—C40—C390.4 (3)
C8—C9—C10—N30.5 (3)B1—C35—C40—C39172.20 (17)
C6—N3—C10—C90.3 (3)C24—C23—B1—C3533.3 (2)
C11—N3—C10—C9179.69 (18)C28—C23—B1—C35155.58 (15)
C10—N3—C11—C1280.0 (2)C24—C23—B1—C29148.64 (17)
C6—N3—C11—C1299.5 (2)C28—C23—B1—C2940.2 (2)
C10—N3—C11—C1696.9 (2)C24—C23—B1—C1789.06 (19)
C6—N3—C11—C1683.6 (2)C28—C23—B1—C1782.05 (19)
C16—C11—C12—C130.8 (3)C36—C35—B1—C23142.80 (16)
N3—C11—C12—C13176.00 (16)C40—C35—B1—C2345.2 (2)
C11—C12—C13—C140.9 (3)C36—C35—B1—C2995.37 (18)
C12—C13—C14—C150.2 (3)C40—C35—B1—C2976.59 (19)
C13—C14—C15—C160.6 (3)C36—C35—B1—C1726.5 (2)
C14—C15—C16—C110.7 (3)C40—C35—B1—C17161.54 (15)
C12—C11—C16—C150.0 (3)C34—C29—B1—C2330.2 (2)
N3—C11—C16—C15176.77 (17)C30—C29—B1—C23159.04 (15)
C22—C17—C18—C191.1 (3)C34—C29—B1—C3590.59 (18)
B1—C17—C18—C19174.36 (18)C30—C29—B1—C3580.13 (19)
C17—C18—C19—C200.3 (3)C34—C29—B1—C17147.05 (16)
C18—C19—C20—C210.7 (3)C30—C29—B1—C1742.2 (2)
C19—C20—C21—C220.8 (3)C22—C17—B1—C2376.85 (19)
C18—C17—C22—C211.1 (3)C18—C17—B1—C2395.89 (18)
B1—C17—C22—C21174.34 (17)C22—C17—B1—C3544.5 (2)
C20—C21—C22—C170.1 (3)C18—C17—B1—C35142.78 (16)
C28—C23—C24—C250.6 (3)C22—C17—B1—C29160.43 (15)
B1—C23—C24—C25171.16 (19)C18—C17—B1—C2926.8 (2)
C27—C26—C25—C240.1 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4—H4···Cg7i0.932.783.408 (3)123
C8—H8···Cg4ii0.932.813.506 (2)131
C12—H12···Cg60.932.703.645 (2)167
C16—H16···Cg5iii0.932.723.642 (2)153
C26—H26···Cg2iv0.932.883.457 (2)120
C32—H32···Cg20.932.823.346 (3)114
C38—H38···Cg3v0.932.903.532 (2)125
Symmetry codes: (i) x1, y, z; (ii) x, y1/2, z1/2; (iii) x+1, y+1/2, z+1/2; (iv) x+1, y1/2, z+1/2; (v) x+2, y1/2, z+1/2.
 

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