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In the title compound, C46H36N2O3, very bulky tri­phenyl­methyl groups interfere with intermolecular interactions; intramolecular hydrogen bonds N—H...O—H...O=C between the phenol and two amide groups are observed in the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014673/ob6248sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014673/ob6248Isup2.hkl
Contains datablock I

CCDC reference: 221711

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.052
  • wR factor = 0.136
  • Data-to-parameter ratio = 17.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_420 Alert C D-H Without Acceptor N2 - H2 ... ?
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: TEXSAN and Mercury (Bruno et al., 2002); software used to prepare material for publication: TEXSAN and Mercury.

2,6-Bis(triphenylacetylamino)phenol top
Crystal data top
C46H36N2O3F(000) = 1400
Mr = 664.77Dx = 1.255 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
a = 13.910 (4) ÅCell parameters from 19635 reflections
b = 13.425 (4) Åθ = 3.7–55°
c = 19.074 (6) ŵ = 0.08 mm1
β = 99.074 (19)°T = 296 K
V = 3517.3 (18) Å3Prism, colorless
Z = 40.10 × 0.10 × 0.10 mm
Data collection top
Rigaku R-AXIS RAPID Imaging Plate
diffractometer
7998 independent reflections
Radiation source: fine-focus sealed tube3722 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.075
Detector resolution: 10.00 pixels mm-1θmax = 27.5°, θmin = 2.1°
ω scansh = 1816
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1717
Tmin = 0.992, Tmax = 0.992l = 2424
34653 measured reflections
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)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.136H atoms treated by a mixture of independent and constrained refinement
S = 0.86 w = 1/[σ2(Fo2) + (0.0697P)2]
where P = (Fo2 + 2Fc2)/3
7998 reflections(Δ/σ)max = 0.001
469 parametersΔρmax = 0.16 e Å3
0 restraintsΔρmin = 0.23 e Å3
Special details top

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
O10.11831 (11)0.77525 (13)0.82071 (10)0.0762 (5)
O20.33937 (12)0.37481 (12)1.03509 (8)0.0642 (4)
O30.20672 (10)0.47200 (12)0.95027 (9)0.0585 (4)
H10.1189 (17)0.6024 (18)0.9211 (12)0.070*
N10.14570 (12)0.64150 (14)0.89310 (10)0.0498 (5)
H20.4325 (16)0.3581 (17)0.9051 (12)0.060*
N20.39502 (13)0.38567 (13)0.93136 (10)0.0490 (4)
H30.2403 (16)0.4410 (17)0.9852 (12)0.059*
C110.27118 (14)0.52060 (15)0.91560 (10)0.0423 (5)
C120.23988 (14)0.61144 (15)0.88334 (10)0.0425 (5)
C130.29864 (15)0.66334 (16)0.84391 (11)0.0480 (5)
H40.27730.72300.82200.058*
C140.38962 (15)0.62561 (16)0.83731 (11)0.0499 (5)
H50.42970.66070.81140.060*
C150.42113 (15)0.53650 (16)0.86887 (11)0.0489 (5)
H60.48250.51230.86440.059*
C160.36216 (14)0.48271 (15)0.90714 (11)0.0432 (5)
C170.08927 (15)0.71684 (16)0.86060 (12)0.0494 (5)
C180.01530 (14)0.71926 (15)0.88138 (10)0.0434 (5)
C190.38323 (14)0.33635 (16)0.99100 (11)0.0466 (5)
C200.42135 (14)0.22715 (15)0.99692 (11)0.0458 (5)
C210.07536 (14)0.80792 (15)0.84594 (11)0.0454 (5)
C220.08456 (16)0.82160 (17)0.77291 (12)0.0551 (6)
H70.04880.78150.74670.066*
C230.14565 (17)0.89353 (19)0.73847 (13)0.0642 (7)
H80.15040.90170.68960.077*
C240.19948 (18)0.95316 (18)0.77652 (14)0.0670 (7)
H90.24001.00230.75360.080*
C250.19301 (17)0.93967 (17)0.84805 (14)0.0629 (6)
H100.23020.97900.87370.075*
C260.13133 (16)0.86754 (16)0.88304 (12)0.0533 (5)
H110.12770.85930.93180.064*
C310.07359 (15)0.62637 (15)0.85137 (11)0.0457 (5)
C320.04451 (17)0.56479 (17)0.80041 (11)0.0553 (6)
H120.01510.57570.78550.066*
C330.1034 (2)0.48668 (19)0.77120 (13)0.0673 (7)
H130.08300.44600.73690.081*
C340.1915 (2)0.4694 (2)0.79290 (15)0.0714 (7)
H140.23010.41630.77410.086*
C350.22230 (17)0.5309 (2)0.84239 (14)0.0694 (7)
H150.28240.52000.85650.083*
C360.16451 (16)0.60893 (17)0.87130 (13)0.0570 (6)
H160.18640.65040.90450.068*
C410.00328 (14)0.72633 (16)0.96277 (11)0.0453 (5)
C420.01286 (16)0.64870 (17)1.00708 (12)0.0547 (6)
H170.04220.59060.98760.066*
C430.01380 (18)0.6559 (2)1.07991 (13)0.0714 (7)
H180.00250.60271.10870.086*
C440.05680 (19)0.7409 (2)1.10988 (14)0.0744 (8)
H190.07490.74561.15880.089*
C450.07283 (18)0.8190 (2)1.06685 (14)0.0721 (7)
H200.10140.87721.08680.086*
C460.04686 (16)0.81205 (18)0.99419 (13)0.0595 (6)
H210.05870.86550.96570.071*
C510.50405 (15)0.21535 (16)0.95227 (11)0.0487 (5)
C520.58660 (16)0.27575 (18)0.96709 (13)0.0595 (6)
H220.59080.32181.00390.071*
C530.66201 (18)0.2685 (2)0.92819 (15)0.0727 (7)
H230.71610.30970.93880.087*
C540.6576 (2)0.2003 (2)0.87355 (16)0.0783 (8)
H240.70810.19560.84710.094*
C550.5778 (2)0.1397 (2)0.85892 (14)0.0770 (8)
H250.57480.09300.82260.092*
C560.50086 (18)0.14681 (18)0.89765 (12)0.0618 (6)
H260.44710.10530.88670.074*
C610.45691 (16)0.19764 (16)1.07547 (12)0.0507 (5)
C620.54292 (17)0.14379 (17)1.09399 (13)0.0596 (6)
H270.58150.12991.05950.072*
C630.5720 (2)0.11041 (19)1.16325 (15)0.0723 (8)
H280.62970.07471.17460.087*
C640.5161 (2)0.1299 (2)1.21459 (15)0.0800 (8)
H290.53650.10921.26110.096*
C650.4293 (2)0.1805 (2)1.19703 (14)0.0784 (8)
H300.39050.19271.23160.094*
C660.39968 (18)0.21329 (19)1.12795 (13)0.0628 (6)
H310.34050.24631.11660.075*
C710.33246 (15)0.16032 (16)0.96796 (11)0.0498 (5)
C720.2577 (2)0.1927 (2)0.91680 (15)0.0819 (9)
H320.25790.25790.90030.098*
C730.1821 (2)0.1288 (2)0.88947 (17)0.0973 (11)
H330.13280.15170.85450.117*
C740.1794 (2)0.0339 (2)0.91322 (14)0.0766 (8)
H340.12840.00800.89500.092*
C750.25257 (18)0.00040 (19)0.96418 (13)0.0662 (7)
H350.25150.06480.98050.079*
C760.32788 (17)0.06288 (17)0.99147 (13)0.0590 (6)
H360.37670.03921.02640.071*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0602 (10)0.0700 (12)0.1047 (14)0.0148 (9)0.0327 (10)0.0456 (11)
O20.0734 (10)0.0633 (11)0.0596 (10)0.0226 (9)0.0223 (9)0.0058 (8)
O30.0477 (8)0.0555 (10)0.0758 (11)0.0041 (7)0.0204 (8)0.0253 (8)
N10.0456 (10)0.0461 (11)0.0606 (11)0.0057 (8)0.0171 (9)0.0155 (9)
N20.0508 (10)0.0399 (10)0.0602 (12)0.0063 (8)0.0209 (9)0.0015 (9)
C110.0417 (10)0.0385 (12)0.0482 (12)0.0038 (9)0.0112 (9)0.0013 (9)
C120.0408 (10)0.0385 (11)0.0486 (12)0.0016 (9)0.0084 (9)0.0008 (9)
C130.0484 (12)0.0397 (12)0.0564 (13)0.0038 (10)0.0101 (10)0.0019 (10)
C140.0499 (12)0.0450 (13)0.0581 (13)0.0072 (10)0.0188 (11)0.0017 (10)
C150.0428 (11)0.0452 (13)0.0613 (13)0.0002 (9)0.0165 (10)0.0029 (10)
C160.0444 (11)0.0353 (11)0.0512 (12)0.0002 (9)0.0108 (10)0.0015 (9)
C170.0499 (12)0.0417 (12)0.0578 (13)0.0044 (10)0.0123 (11)0.0107 (10)
C180.0466 (11)0.0364 (11)0.0477 (12)0.0032 (9)0.0096 (10)0.0066 (9)
C190.0426 (11)0.0442 (13)0.0532 (13)0.0025 (9)0.0087 (10)0.0011 (10)
C200.0447 (11)0.0392 (12)0.0526 (12)0.0000 (9)0.0043 (10)0.0006 (9)
C210.0460 (11)0.0395 (12)0.0514 (13)0.0013 (9)0.0101 (10)0.0063 (9)
C220.0563 (13)0.0551 (14)0.0551 (14)0.0096 (11)0.0124 (11)0.0084 (11)
C230.0640 (15)0.0680 (17)0.0601 (14)0.0070 (13)0.0078 (12)0.0194 (13)
C240.0631 (14)0.0563 (16)0.0810 (18)0.0143 (12)0.0097 (14)0.0224 (13)
C250.0657 (15)0.0475 (14)0.0777 (17)0.0134 (12)0.0180 (13)0.0049 (12)
C260.0582 (13)0.0459 (13)0.0572 (13)0.0059 (11)0.0137 (11)0.0044 (10)
C310.0486 (11)0.0386 (12)0.0496 (12)0.0047 (9)0.0066 (10)0.0046 (9)
C320.0594 (13)0.0521 (14)0.0548 (14)0.0072 (11)0.0096 (11)0.0002 (11)
C330.0828 (18)0.0569 (16)0.0583 (15)0.0063 (14)0.0009 (14)0.0088 (12)
C340.0703 (16)0.0564 (16)0.0798 (18)0.0066 (13)0.0114 (15)0.0075 (14)
C350.0540 (14)0.0674 (17)0.0852 (18)0.0099 (13)0.0063 (13)0.0058 (15)
C360.0518 (13)0.0515 (14)0.0681 (15)0.0003 (11)0.0104 (12)0.0051 (11)
C410.0424 (11)0.0436 (12)0.0508 (12)0.0019 (9)0.0100 (10)0.0044 (10)
C420.0567 (13)0.0523 (14)0.0549 (13)0.0027 (11)0.0085 (11)0.0084 (11)
C430.0750 (17)0.081 (2)0.0582 (15)0.0057 (15)0.0104 (13)0.0187 (14)
C440.0721 (17)0.099 (2)0.0514 (15)0.0038 (16)0.0071 (13)0.0003 (15)
C450.0675 (16)0.0764 (19)0.0696 (17)0.0128 (14)0.0027 (14)0.0137 (15)
C460.0617 (14)0.0559 (15)0.0609 (15)0.0088 (11)0.0093 (12)0.0035 (11)
C510.0471 (12)0.0425 (12)0.0562 (13)0.0065 (10)0.0072 (10)0.0012 (10)
C520.0502 (13)0.0564 (15)0.0725 (16)0.0043 (11)0.0111 (12)0.0028 (12)
C530.0526 (14)0.0756 (19)0.091 (2)0.0024 (13)0.0156 (14)0.0059 (16)
C540.0724 (18)0.084 (2)0.085 (2)0.0150 (16)0.0334 (16)0.0073 (16)
C550.091 (2)0.0734 (19)0.0716 (17)0.0092 (16)0.0284 (16)0.0100 (14)
C560.0695 (15)0.0539 (15)0.0631 (15)0.0017 (12)0.0143 (13)0.0037 (12)
C610.0513 (12)0.0442 (13)0.0546 (13)0.0034 (10)0.0015 (11)0.0022 (10)
C620.0600 (14)0.0483 (14)0.0662 (15)0.0001 (11)0.0036 (12)0.0011 (11)
C630.0692 (16)0.0599 (17)0.0783 (18)0.0048 (13)0.0172 (15)0.0125 (14)
C640.090 (2)0.076 (2)0.0668 (17)0.0187 (16)0.0100 (17)0.0236 (14)
C650.084 (2)0.088 (2)0.0632 (17)0.0173 (17)0.0117 (15)0.0123 (15)
C660.0602 (14)0.0645 (16)0.0633 (16)0.0031 (12)0.0084 (13)0.0089 (12)
C710.0482 (12)0.0456 (13)0.0545 (13)0.0003 (10)0.0047 (10)0.0002 (10)
C720.0793 (18)0.0566 (17)0.096 (2)0.0140 (14)0.0287 (16)0.0199 (15)
C730.087 (2)0.076 (2)0.109 (2)0.0224 (16)0.0424 (18)0.0221 (18)
C740.0727 (17)0.074 (2)0.0778 (18)0.0248 (15)0.0039 (15)0.0012 (15)
C750.0714 (15)0.0535 (16)0.0723 (16)0.0142 (13)0.0076 (14)0.0032 (13)
C760.0570 (13)0.0502 (14)0.0666 (15)0.0025 (11)0.0001 (12)0.0048 (11)
Geometric parameters (Å, º) top
O1—C171.206 (2)C35—H150.9300
O2—C191.228 (2)C36—H160.9300
O3—C111.362 (2)C41—C421.382 (3)
O3—H30.86 (2)C41—C461.392 (3)
N1—C171.367 (3)C42—C431.383 (3)
N1—C121.411 (3)C42—H170.9300
N1—H10.87 (2)C43—C441.371 (4)
N2—C191.349 (3)C43—H180.9300
N2—C161.433 (3)C44—C451.371 (4)
N2—H20.86 (2)C44—H190.9300
C11—C161.397 (3)C45—C461.379 (3)
C11—C121.404 (3)C45—H200.9300
C12—C131.383 (3)C46—H210.9300
C13—C141.387 (3)C51—C561.385 (3)
C13—H40.9300C51—C521.398 (3)
C14—C151.379 (3)C52—C531.380 (3)
C14—H50.9300C52—H220.9300
C15—C161.384 (3)C53—C541.381 (4)
C15—H60.9300C53—H230.9300
C17—C181.567 (3)C54—C551.369 (4)
C18—C411.536 (3)C54—H240.9300
C18—C211.547 (3)C55—C561.396 (4)
C18—C311.547 (3)C55—H250.9300
C19—C201.557 (3)C56—H260.9300
C20—C511.544 (3)C61—C661.390 (3)
C20—C611.553 (3)C61—C621.395 (3)
C20—C711.557 (3)C62—C631.393 (3)
C21—C261.386 (3)C62—H270.9300
C21—C221.391 (3)C63—C641.368 (4)
C22—C231.382 (3)C63—H280.9300
C22—H70.9300C64—C651.380 (4)
C23—C241.378 (3)C64—H290.9300
C23—H80.9300C65—C661.389 (3)
C24—C251.365 (3)C65—H300.9300
C24—H90.9300C66—H310.9300
C25—C261.392 (3)C71—C721.379 (3)
C25—H100.9300C71—C761.388 (3)
C26—H110.9300C72—C731.393 (4)
C31—C321.384 (3)C72—H320.9300
C31—C361.397 (3)C73—C741.355 (4)
C32—C331.392 (3)C73—H330.9300
C32—H120.9300C74—C751.368 (3)
C33—C341.374 (4)C74—H340.9300
C33—H130.9300C75—C761.378 (3)
C34—C351.372 (4)C75—H350.9300
C34—H140.9300C76—H360.9300
C35—C361.381 (3)
C11—O3—H3106.8 (16)C35—C36—C31120.9 (2)
C17—N1—C12129.08 (18)C35—C36—H16119.5
C17—N1—H1116.9 (16)C31—C36—H16119.5
C12—N1—H1113.8 (16)C42—C41—C46117.5 (2)
C19—N2—C16130.04 (18)C42—C41—C18123.6 (2)
C19—N2—H2116.5 (15)C46—C41—C18118.61 (19)
C16—N2—H2113.2 (15)C41—C42—C43121.2 (2)
O3—C11—C16124.03 (18)C41—C42—H17119.4
O3—C11—C12116.52 (17)C43—C42—H17119.4
C16—C11—C12119.33 (18)C44—C43—C42120.5 (2)
C13—C12—C11120.45 (18)C44—C43—H18119.8
C13—C12—N1124.63 (19)C42—C43—H18119.8
C11—C12—N1114.89 (17)C43—C44—C45119.2 (2)
C12—C13—C14119.4 (2)C43—C44—H19120.4
C12—C13—H4120.3C45—C44—H19120.4
C14—C13—H4120.3C44—C45—C46120.5 (3)
C15—C14—C13120.58 (19)C44—C45—H20119.7
C15—C14—H5119.7C46—C45—H20119.7
C13—C14—H5119.7C45—C46—C41121.1 (2)
C14—C15—C16120.58 (19)C45—C46—H21119.5
C14—C15—H6119.7C41—C46—H21119.5
C16—C15—H6119.7C56—C51—C52117.7 (2)
C15—C16—C11119.60 (19)C56—C51—C20123.0 (2)
C15—C16—N2117.32 (18)C52—C51—C20119.27 (19)
C11—C16—N2122.87 (18)C53—C52—C51121.3 (2)
O1—C17—N1122.8 (2)C53—C52—H22119.3
O1—C17—C18124.24 (18)C51—C52—H22119.3
N1—C17—C18112.96 (17)C52—C53—C54120.3 (3)
C41—C18—C21112.79 (17)C52—C53—H23119.8
C41—C18—C31114.74 (16)C54—C53—H23119.8
C21—C18—C31104.06 (16)C55—C54—C53119.1 (3)
C41—C18—C17104.00 (16)C55—C54—H24120.5
C21—C18—C17111.36 (16)C53—C54—H24120.5
C31—C18—C17110.05 (17)C54—C55—C56121.0 (3)
O2—C19—N2120.74 (19)C54—C55—H25119.5
O2—C19—C20123.13 (19)C56—C55—H25119.5
N2—C19—C20115.98 (18)C51—C56—C55120.5 (2)
C51—C20—C61110.75 (17)C51—C56—H26119.8
C51—C20—C71111.37 (17)C55—C56—H26119.8
C61—C20—C71108.03 (17)C66—C61—C62117.5 (2)
C51—C20—C19109.37 (17)C66—C61—C20121.66 (19)
C61—C20—C19111.29 (17)C62—C61—C20120.4 (2)
C71—C20—C19105.94 (16)C63—C62—C61121.1 (2)
C26—C21—C22117.69 (19)C63—C62—H27119.5
C26—C21—C18121.95 (19)C61—C62—H27119.5
C22—C21—C18119.82 (18)C64—C63—C62120.3 (3)
C23—C22—C21121.4 (2)C64—C63—H28119.9
C23—C22—H7119.3C62—C63—H28119.9
C21—C22—H7119.3C63—C64—C65119.7 (2)
C24—C23—C22120.0 (2)C63—C64—H29120.2
C24—C23—H8120.0C65—C64—H29120.2
C22—C23—H8120.0C64—C65—C66120.2 (3)
C25—C24—C23119.6 (2)C64—C65—H30119.9
C25—C24—H9120.2C66—C65—H30119.9
C23—C24—H9120.2C65—C66—C61121.2 (2)
C24—C25—C26120.7 (2)C65—C66—H31119.4
C24—C25—H10119.7C61—C66—H31119.4
C26—C25—H10119.7C72—C71—C76117.2 (2)
C21—C26—C25120.7 (2)C72—C71—C20122.5 (2)
C21—C26—H11119.7C76—C71—C20120.20 (19)
C25—C26—H11119.7C71—C72—C73120.8 (2)
C32—C31—C36117.9 (2)C71—C72—H32119.6
C32—C31—C18123.17 (19)C73—C72—H32119.6
C36—C31—C18118.60 (19)C74—C73—C72120.8 (3)
C31—C32—C33120.8 (2)C74—C73—H33119.6
C31—C32—H12119.6C72—C73—H33119.6
C33—C32—H12119.6C73—C74—C75119.4 (2)
C34—C33—C32120.2 (2)C73—C74—H34120.3
C34—C33—H13119.9C75—C74—H34120.3
C32—C33—H13119.9C74—C75—C76120.3 (2)
C35—C34—C33119.7 (2)C74—C75—H35119.9
C35—C34—H14120.1C76—C75—H35119.9
C33—C34—H14120.1C75—C76—C71121.5 (2)
C34—C35—C36120.4 (2)C75—C76—H36119.2
C34—C35—H15119.8C71—C76—H36119.2
C36—C35—H15119.8
O3—C11—C12—C13176.67 (19)C34—C35—C36—C310.5 (4)
C16—C11—C12—C130.4 (3)C32—C31—C36—C351.7 (3)
O3—C11—C12—N11.7 (3)C18—C31—C36—C35175.6 (2)
C16—C11—C12—N1177.95 (18)C21—C18—C41—C42131.0 (2)
C17—N1—C12—C138.9 (3)C31—C18—C41—C4212.1 (3)
C17—N1—C12—C11169.3 (2)C17—C18—C41—C42108.2 (2)
C11—C12—C13—C141.0 (3)C21—C18—C41—C4654.9 (2)
N1—C12—C13—C14179.12 (19)C31—C18—C41—C46173.88 (18)
C12—C13—C14—C150.9 (3)C17—C18—C41—C4665.9 (2)
C13—C14—C15—C160.6 (3)C46—C41—C42—C430.3 (3)
C14—C15—C16—C111.9 (3)C18—C41—C42—C43173.8 (2)
C14—C15—C16—N2172.96 (19)C41—C42—C43—C440.2 (4)
O3—C11—C16—C15177.8 (2)C42—C43—C44—C450.2 (4)
C12—C11—C16—C151.8 (3)C43—C44—C45—C460.6 (4)
O3—C11—C16—N23.2 (3)C44—C45—C46—C410.5 (4)
C12—C11—C16—N2172.78 (19)C42—C41—C46—C450.0 (3)
C19—N2—C16—C15146.4 (2)C18—C41—C46—C45174.4 (2)
C19—N2—C16—C1138.8 (3)C61—C20—C51—C56114.9 (2)
C12—N1—C17—O16.0 (4)C71—C20—C51—C565.3 (3)
C12—N1—C17—C18174.58 (19)C19—C20—C51—C56122.1 (2)
O1—C17—C18—C41123.4 (2)C61—C20—C51—C5264.8 (2)
N1—C17—C18—C4156.0 (2)C71—C20—C51—C52174.91 (19)
O1—C17—C18—C211.7 (3)C19—C20—C51—C5258.2 (2)
N1—C17—C18—C21177.72 (18)C56—C51—C52—C530.8 (3)
O1—C17—C18—C31113.2 (2)C20—C51—C52—C53179.4 (2)
N1—C17—C18—C3167.4 (2)C51—C52—C53—C540.4 (4)
C16—N2—C19—O20.9 (3)C52—C53—C54—C550.5 (4)
C16—N2—C19—C20174.75 (18)C53—C54—C55—C560.9 (4)
O2—C19—C20—C51158.2 (2)C52—C51—C56—C550.4 (3)
N2—C19—C20—C5126.2 (2)C20—C51—C56—C55179.8 (2)
O2—C19—C20—C6135.6 (3)C54—C55—C56—C510.4 (4)
N2—C19—C20—C61148.92 (18)C51—C20—C61—C66172.1 (2)
O2—C19—C20—C7181.6 (2)C71—C20—C61—C6665.7 (3)
N2—C19—C20—C7193.9 (2)C19—C20—C61—C6650.2 (3)
C41—C18—C21—C2619.3 (3)C51—C20—C61—C6215.5 (3)
C31—C18—C21—C26105.6 (2)C71—C20—C61—C62106.7 (2)
C17—C18—C21—C26135.8 (2)C19—C20—C61—C62137.4 (2)
C41—C18—C21—C22169.23 (19)C66—C61—C62—C632.4 (3)
C31—C18—C21—C2265.8 (2)C20—C61—C62—C63175.2 (2)
C17—C18—C21—C2252.7 (3)C61—C62—C63—C640.1 (4)
C26—C21—C22—C231.4 (3)C62—C63—C64—C651.8 (4)
C18—C21—C22—C23173.2 (2)C63—C64—C65—C661.3 (4)
C21—C22—C23—C240.4 (4)C64—C65—C66—C611.1 (4)
C22—C23—C24—C250.9 (4)C62—C61—C66—C652.9 (4)
C23—C24—C25—C261.1 (4)C20—C61—C66—C65175.6 (2)
C22—C21—C26—C251.2 (3)C51—C20—C71—C7289.3 (3)
C18—C21—C26—C25172.8 (2)C61—C20—C71—C72148.9 (2)
C24—C25—C26—C210.1 (4)C19—C20—C71—C7229.5 (3)
C41—C18—C31—C32130.8 (2)C51—C20—C71—C7688.2 (2)
C21—C18—C31—C32105.5 (2)C61—C20—C71—C7633.7 (3)
C17—C18—C31—C3213.9 (3)C19—C20—C71—C76153.0 (2)
C41—C18—C31—C3655.7 (2)C76—C71—C72—C731.0 (4)
C21—C18—C31—C3668.1 (2)C20—C71—C72—C73176.5 (3)
C17—C18—C31—C36172.52 (18)C71—C72—C73—C740.9 (5)
C36—C31—C32—C331.3 (3)C72—C73—C74—C750.6 (5)
C18—C31—C32—C33175.0 (2)C73—C74—C75—C760.5 (4)
C31—C32—C33—C340.2 (3)C74—C75—C76—C710.6 (4)
C32—C33—C34—C351.5 (4)C72—C71—C76—C750.9 (4)
C33—C34—C35—C361.1 (4)C20—C71—C76—C75176.7 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O30.87 (2)2.16 (2)2.607 (2)112 (2)
O3—H3···O20.86 (2)1.78 (2)2.604 (2)159 (2)
 

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