1,3,3,4,4-Penta­phenyl-β-lactam

Usman, A.; Fun, H.-K.; Tian, J.-Z.; Zhang, Y.; Xu, J.-H.

doi:10.1107/S1600536802018974

Buy article online - an online subscription or single-article purchase is required to access this article.

1,3,3,4,4-Pentaphenyl-β-lactam

A. Usman, H.-K. Fun, J.-Z. Tian, Y. Zhang and J.-H. Xu

In the title compound, C₃₃H₂₅NO, the β-lactam is planar in the two crystallographically independent molecules in the asymmetric unit. The phenyl ring attached at the N atom is coplanar with the β-lactam, while the orientations of the two phenyl rings attached at each of the two C atoms of the β-lactam are determined by the Csp³ nature of these atoms.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802018974/cv6154sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536802018974/cv6154Isup2.hkl Contains datablock I

CCDC reference: 200792

checkCIF report

Key indicators

Single-crystal X-ray study
T = 183 K
Mean (C-C) = 0.006 Å
R factor = 0.105
wR factor = 0.266
Data-to-parameter ratio = 13.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



DIFMN_02  Alert C The minimum difference density is < -0.1*ZMAX*0.75
          _refine_diff_density_min given =     -0.643
          Test value =     -0.600

DIFMN_03  Alert C The minimum difference density is < -0.1*ZMAX*0.75
          The relevant atom site should be identified.

DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75
          _refine_diff_density_max given =      0.676
          Test value =      0.600

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75
          The relevant atom site should be identified.

RFACG_01  Alert C The value of the R factor is > 0.10
          R factor given   0.105

RFACR_01  Alert C The value of the weighted R factor is > 0.25
          Weighted R factor given   0.266

PLAT_361  Alert C Long   C(sp3)-C(sp3) Bond  C(2A)  -   C(3A)  =       1.65 Ang.

PLAT_361  Alert C Long   C(sp3)-C(sp3) Bond  C(2B)  -   C(3B)  =       1.65 Ang.


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 8 Alert Level C = Please check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT and SADABS; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990).

1,3,3,4,4-Pentaphenyl-β-lactam top

Crystal data top

C₃₃H₂₅NO	F(000) = 952
M_r = 451.54	D_x = 1.249 Mg m⁻³
Triclinic, P1	Melting point: 465(1) K
a = 10.3827 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.5395 (2) Å	Cell parameters from 8086 reflections
c = 17.3675 (1) Å	θ = 2.5–28.3°
α = 105.145 (1)°	µ = 0.07 mm⁻¹
β = 102.943 (1)°	T = 183 K
γ = 98.9522 (5)°	Block, colorless
V = 2401.68 (4) Å³	0.50 × 0.48 × 0.40 mm
Z = 4

Data collection top

Siemens SMART CCD area-detector diffractometer	8200 independent reflections
Radiation source: fine-focus sealed tube	4864 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.083
Detector resolution: 8.33 pixels mm^-1	θ_max = 25.0°, θ_min = 2.5°
ω scans	h = −11→12
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	k = −17→17
T_min = 0.903, T_max = 0.964	l = −16→20
11565 measured reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.105	H-atom parameters constrained
wR(F²) = 0.266	w = 1/[σ²(F_o²) + (0.1362P)²] where P = (F_o² + 2F_c²)/3
S = 0.96	(Δ/σ)_max < 0.001
8200 reflections	Δρ_max = 0.68 e Å⁻³
632 parameters	Δρ_min = −0.64 e Å⁻³
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.030 (4)

Special details top

Experimental. The data collection covered over a hemisphere of reciprocal space by a combination of three sets of exposures; each set had a different φ angle (0, 88 and 180°) for the crystal and each exposure of 10 s covered 0.3° in ω. The crystal-to-detector distance was 5 cm and the detector swing angle was -35°. Crystal decay was monitored by repeating fifty initial frames at the end of data collection and analysing the intensity of duplicate reflections, and was found to be negligible.

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

	x	y	z	U_iso*/U_eq
O1A	0.8219 (3)	0.5719 (2)	0.39538 (18)	0.0392 (8)
N1A	0.7977 (3)	0.5473 (2)	0.2540 (2)	0.0274 (8)
C1A	0.8611 (4)	0.5799 (3)	0.3365 (2)	0.0278 (9)
C2A	0.9954 (4)	0.6307 (3)	0.3259 (2)	0.0230 (9)
C3A	0.9180 (4)	0.5818 (3)	0.2261 (2)	0.0228 (8)
C4A	1.1198 (4)	0.5928 (3)	0.3579 (2)	0.0251 (9)
C5A	1.1302 (4)	0.5540 (3)	0.4225 (2)	0.0314 (10)
H5A	1.0587	0.5482	0.4462	0.038*
C6A	1.2456 (5)	0.5232 (3)	0.4529 (3)	0.0385 (11)
H6A	1.2491	0.4945	0.4951	0.046*
C7A	1.3553 (5)	0.5350 (3)	0.4210 (3)	0.0418 (11)
H7A	1.4344	0.5173	0.4433	0.050*
C8A	1.3463 (4)	0.5732 (3)	0.3559 (3)	0.0378 (11)
H8A	1.4186	0.5796	0.3329	0.045*
C9A	1.2300 (4)	0.6021 (3)	0.3244 (2)	0.0299 (9)
H9A	1.2251	0.6279	0.2805	0.036*
C10A	1.0194 (4)	0.7416 (3)	0.3592 (2)	0.0288 (9)
C11A	0.9075 (4)	0.7846 (3)	0.3584 (2)	0.0334 (10)
H11A	0.8200	0.7454	0.3384	0.040*
C12A	0.9272 (5)	0.8860 (3)	0.3874 (3)	0.0427 (12)
H12A	0.8523	0.9137	0.3873	0.051*
C13A	1.0552 (6)	0.9457 (3)	0.4162 (3)	0.0471 (12)
H13A	1.0670	1.0133	0.4338	0.056*
C14A	1.1656 (5)	0.9039 (3)	0.4185 (3)	0.0455 (12)
H14A	1.2529	0.9434	0.4391	0.055*
C15A	1.1468 (5)	0.8021 (3)	0.3900 (3)	0.0377 (10)
H15A	1.2223	0.7748	0.3920	0.045*
C16A	0.8993 (4)	0.6563 (3)	0.1807 (2)	0.0232 (9)
C17A	0.7731 (4)	0.6786 (3)	0.1558 (3)	0.0320 (10)
H17A	0.6978	0.6457	0.1662	0.038*
C18A	0.7588 (4)	0.7488 (3)	0.1160 (3)	0.0372 (11)
H18A	0.6742	0.7626	0.0998	0.045*
C19A	0.8700 (5)	0.7986 (3)	0.1002 (3)	0.0382 (11)
H19A	0.8604	0.8455	0.0731	0.046*
C20A	0.9953 (4)	0.7778 (3)	0.1252 (3)	0.0323 (10)
H20A	1.0700	0.8109	0.1143	0.039*
C21A	1.0114 (4)	0.7092 (3)	0.1657 (2)	0.0273 (9)
H21A	1.0971	0.6977	0.1834	0.033*
C22A	0.9658 (4)	0.4929 (2)	0.1811 (2)	0.0213 (8)
C23A	0.9590 (4)	0.4116 (3)	0.2101 (2)	0.0285 (9)
H23A	0.9255	0.4126	0.2556	0.034*
C24A	1.0012 (4)	0.3294 (3)	0.1724 (3)	0.0342 (10)
H24A	0.9960	0.2762	0.1928	0.041*
C25A	1.0506 (4)	0.3272 (3)	0.1049 (3)	0.0337 (10)
H25A	1.0793	0.2724	0.0796	0.040*
C26A	1.0576 (4)	0.4063 (3)	0.0748 (2)	0.0314 (10)
H26A	1.0911	0.4048	0.0293	0.038*
C27A	1.0149 (4)	0.4875 (3)	0.1121 (2)	0.0270 (9)
H27A	1.0190	0.5399	0.0907	0.032*
C28A	0.6692 (4)	0.4820 (3)	0.2058 (3)	0.0286 (9)
C29A	0.5769 (4)	0.4538 (3)	0.2478 (3)	0.0389 (11)
H29A	0.5991	0.4744	0.3055	0.047*
C30A	0.4508 (5)	0.3939 (3)	0.2002 (3)	0.0462 (13)
H30A	0.3887	0.3734	0.2269	0.055*
C31A	0.4159 (5)	0.3642 (3)	0.1149 (3)	0.0480 (13)
H31A	0.3303	0.3256	0.0843	0.058*
C32A	0.5094 (5)	0.3924 (3)	0.0752 (3)	0.0462 (12)
H32A	0.4874	0.3712	0.0175	0.055*
C33A	0.6359 (4)	0.4522 (3)	0.1208 (3)	0.0363 (10)
H33A	0.6978	0.4719	0.0938	0.044*
O1B	0.5922 (3)	−0.0367 (2)	0.39261 (17)	0.0365 (7)
N1B	0.4973 (3)	−0.0500 (2)	0.25346 (19)	0.0225 (7)
C1B	0.5551 (4)	−0.0046 (3)	0.3365 (2)	0.0241 (9)
C2B	0.5544 (4)	0.0997 (3)	0.3298 (2)	0.0239 (8)
C3B	0.4781 (4)	0.0400 (3)	0.2308 (2)	0.0232 (8)
C4B	0.4684 (4)	0.1535 (3)	0.3784 (2)	0.0246 (9)
C5B	0.4553 (4)	0.1386 (3)	0.4522 (2)	0.0319 (10)
H5B	0.4992	0.0952	0.4726	0.038*
C6B	0.3763 (4)	0.1885 (3)	0.4958 (3)	0.0387 (11)
H6B	0.3654	0.1763	0.5443	0.046*
C7B	0.3143 (4)	0.2553 (3)	0.4682 (3)	0.0365 (10)
H7B	0.2642	0.2898	0.4985	0.044*
C8B	0.3275 (4)	0.2708 (3)	0.3943 (3)	0.0314 (10)
H8B	0.2837	0.3142	0.3739	0.038*
C9B	0.4059 (4)	0.2214 (3)	0.3511 (2)	0.0280 (9)
H9B	0.4170	0.2340	0.3029	0.034*
C10B	0.6963 (4)	0.1603 (3)	0.3462 (2)	0.0269 (9)
C11B	0.8063 (4)	0.1173 (3)	0.3399 (3)	0.0357 (10)
H11B	0.7928	0.0497	0.3269	0.043*
C12B	0.9340 (5)	0.1719 (3)	0.3524 (3)	0.0460 (12)
H12B	1.0051	0.1411	0.3473	0.055*
C13B	0.9571 (4)	0.2733 (3)	0.3725 (3)	0.0413 (11)
H13B	1.0432	0.3105	0.3806	0.050*
C14B	0.8513 (4)	0.3180 (3)	0.3803 (2)	0.0339 (10)
H14B	0.8660	0.3857	0.3936	0.041*
C15B	0.7237 (4)	0.2633 (3)	0.3686 (3)	0.0316 (10)
H15B	0.6540	0.2950	0.3757	0.038*
C16B	0.5594 (4)	0.0625 (3)	0.1727 (2)	0.0249 (9)
C17B	0.5808 (4)	0.1570 (3)	0.1648 (3)	0.0321 (10)
H17B	0.5437	0.2042	0.1940	0.039*
C18B	0.6570 (4)	0.1802 (3)	0.1137 (3)	0.0389 (11)
H18B	0.6718	0.2433	0.1097	0.047*
C19B	0.7108 (4)	0.1113 (3)	0.0690 (3)	0.0387 (11)
H19B	0.7612	0.1274	0.0345	0.046*
C20B	0.6900 (4)	0.0181 (3)	0.0756 (3)	0.0358 (10)
H20B	0.7264	−0.0288	0.0454	0.043*
C21B	0.6147 (4)	−0.0063 (3)	0.1272 (2)	0.0273 (9)
H21B	0.6013	−0.0694	0.1313	0.033*
C22B	0.3266 (4)	0.0401 (3)	0.2035 (2)	0.0232 (8)
C23B	0.2733 (4)	0.0752 (3)	0.1396 (3)	0.0349 (10)
H23B	0.3282	0.0958	0.1090	0.042*
C24B	0.1359 (5)	0.0797 (3)	0.1209 (3)	0.0452 (12)
H24B	0.1002	0.1031	0.0776	0.054*
C25B	0.0545 (5)	0.0499 (3)	0.1659 (3)	0.0469 (12)
H25B	−0.0352	0.0558	0.1550	0.056*
C26B	0.1051 (4)	0.0115 (3)	0.2267 (3)	0.0392 (11)
H26B	0.0489	−0.0106	0.2561	0.047*
C27B	0.2396 (4)	0.0051 (3)	0.2451 (2)	0.0296 (9)
H27B	0.2721	−0.0230	0.2858	0.035*
C28B	0.4456 (4)	−0.1509 (3)	0.2072 (2)	0.0229 (9)
C29B	0.4830 (4)	−0.2221 (3)	0.2421 (3)	0.0326 (10)
H29B	0.5399	−0.2043	0.2958	0.039*
C30B	0.4341 (5)	−0.3200 (3)	0.1957 (3)	0.0420 (12)
H30B	0.4568	−0.3680	0.2191	0.050*
C31B	0.3527 (5)	−0.3472 (3)	0.1154 (3)	0.0386 (11)
H31B	0.3227	−0.4131	0.0848	0.046*
C32B	0.3156 (4)	−0.2773 (3)	0.0804 (3)	0.0368 (10)
H32B	0.2590	−0.2954	0.0266	0.044*
C33B	0.3647 (4)	−0.1778 (3)	0.1273 (3)	0.0316 (10)
H33B	0.3419	−0.1299	0.1038	0.038*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1A	0.0413 (19)	0.0418 (17)	0.0404 (19)	0.0050 (15)	0.0269 (15)	0.0121 (14)
N1A	0.0210 (18)	0.0287 (17)	0.037 (2)	0.0031 (16)	0.0172 (16)	0.0109 (15)
C1A	0.035 (2)	0.028 (2)	0.029 (2)	0.014 (2)	0.019 (2)	0.0100 (18)
C2A	0.028 (2)	0.0203 (18)	0.024 (2)	0.0063 (18)	0.0149 (17)	0.0066 (16)
C3A	0.0121 (19)	0.0265 (19)	0.030 (2)	−0.0013 (17)	0.0096 (16)	0.0083 (17)
C4A	0.026 (2)	0.0227 (18)	0.025 (2)	0.0021 (18)	0.0082 (17)	0.0045 (16)
C5A	0.037 (3)	0.029 (2)	0.026 (2)	0.002 (2)	0.0089 (19)	0.0066 (18)
C6A	0.049 (3)	0.040 (2)	0.030 (3)	0.011 (2)	0.007 (2)	0.019 (2)
C7A	0.043 (3)	0.048 (3)	0.039 (3)	0.022 (2)	0.006 (2)	0.018 (2)
C8A	0.032 (3)	0.049 (3)	0.038 (3)	0.015 (2)	0.013 (2)	0.016 (2)
C9A	0.033 (2)	0.036 (2)	0.025 (2)	0.012 (2)	0.0110 (19)	0.0133 (18)
C10A	0.039 (3)	0.029 (2)	0.020 (2)	0.006 (2)	0.0126 (19)	0.0079 (17)
C11A	0.038 (3)	0.026 (2)	0.033 (3)	0.008 (2)	0.013 (2)	−0.0008 (18)
C12A	0.059 (3)	0.034 (2)	0.040 (3)	0.020 (3)	0.020 (2)	0.008 (2)
C13A	0.071 (4)	0.029 (2)	0.039 (3)	0.011 (3)	0.015 (3)	0.007 (2)
C14A	0.053 (3)	0.026 (2)	0.042 (3)	−0.007 (2)	0.005 (2)	−0.001 (2)
C15A	0.035 (3)	0.030 (2)	0.042 (3)	0.001 (2)	0.009 (2)	0.006 (2)
C16A	0.019 (2)	0.0193 (18)	0.029 (2)	0.0036 (17)	0.0091 (17)	0.0033 (16)
C17A	0.023 (2)	0.033 (2)	0.042 (3)	0.008 (2)	0.0094 (19)	0.013 (2)
C18A	0.028 (2)	0.030 (2)	0.047 (3)	0.011 (2)	−0.002 (2)	0.008 (2)
C19A	0.047 (3)	0.025 (2)	0.045 (3)	0.012 (2)	0.009 (2)	0.016 (2)
C20A	0.037 (3)	0.025 (2)	0.034 (3)	0.004 (2)	0.012 (2)	0.0082 (18)
C21A	0.022 (2)	0.0260 (19)	0.034 (2)	0.0060 (18)	0.0093 (18)	0.0077 (17)
C22A	0.018 (2)	0.0182 (17)	0.023 (2)	0.0013 (16)	0.0038 (16)	0.0018 (15)
C23A	0.030 (2)	0.0254 (19)	0.030 (2)	0.0049 (19)	0.0124 (18)	0.0060 (17)
C24A	0.032 (2)	0.025 (2)	0.050 (3)	0.005 (2)	0.017 (2)	0.0141 (19)
C25A	0.037 (3)	0.023 (2)	0.042 (3)	0.013 (2)	0.016 (2)	0.0034 (18)
C26A	0.036 (2)	0.032 (2)	0.029 (2)	0.013 (2)	0.0159 (19)	0.0057 (18)
C27A	0.030 (2)	0.0236 (19)	0.030 (2)	0.0077 (19)	0.0114 (18)	0.0089 (17)
C28A	0.019 (2)	0.025 (2)	0.047 (3)	0.0051 (18)	0.0169 (19)	0.0135 (19)
C29A	0.026 (2)	0.034 (2)	0.066 (3)	0.007 (2)	0.026 (2)	0.019 (2)
C30A	0.026 (3)	0.042 (3)	0.077 (4)	0.001 (2)	0.026 (3)	0.022 (3)
C31A	0.023 (2)	0.042 (3)	0.072 (4)	0.000 (2)	0.013 (2)	0.009 (2)
C32A	0.029 (3)	0.042 (3)	0.056 (3)	−0.001 (2)	0.012 (2)	0.001 (2)
C33A	0.026 (2)	0.036 (2)	0.046 (3)	0.004 (2)	0.017 (2)	0.008 (2)
O1B	0.0450 (19)	0.0342 (16)	0.0310 (18)	0.0118 (15)	0.0053 (14)	0.0142 (14)
N1B	0.0186 (17)	0.0221 (16)	0.027 (2)	0.0037 (15)	0.0054 (14)	0.0094 (14)
C1B	0.021 (2)	0.028 (2)	0.027 (2)	0.0080 (18)	0.0073 (17)	0.0125 (18)
C2B	0.022 (2)	0.027 (2)	0.025 (2)	0.0086 (18)	0.0067 (17)	0.0109 (17)
C3B	0.020 (2)	0.0235 (19)	0.026 (2)	0.0052 (17)	0.0064 (17)	0.0081 (16)
C4B	0.018 (2)	0.0255 (19)	0.025 (2)	0.0006 (17)	0.0043 (16)	0.0033 (16)
C5B	0.030 (2)	0.036 (2)	0.029 (2)	0.008 (2)	0.0081 (19)	0.0100 (19)
C6B	0.038 (3)	0.047 (3)	0.032 (3)	0.008 (2)	0.016 (2)	0.008 (2)
C7B	0.031 (2)	0.041 (2)	0.040 (3)	0.011 (2)	0.017 (2)	0.008 (2)
C8B	0.020 (2)	0.029 (2)	0.042 (3)	0.0061 (19)	0.0072 (19)	0.0074 (19)
C9B	0.026 (2)	0.027 (2)	0.030 (2)	0.0026 (19)	0.0096 (18)	0.0069 (17)
C10B	0.029 (2)	0.026 (2)	0.025 (2)	0.0063 (19)	0.0088 (18)	0.0058 (17)
C11B	0.028 (2)	0.029 (2)	0.047 (3)	0.008 (2)	0.010 (2)	0.0055 (19)
C12B	0.031 (3)	0.040 (3)	0.070 (4)	0.011 (2)	0.022 (2)	0.012 (2)
C13B	0.027 (2)	0.040 (2)	0.051 (3)	−0.004 (2)	0.015 (2)	0.006 (2)
C14B	0.033 (2)	0.025 (2)	0.038 (3)	0.000 (2)	0.013 (2)	0.0002 (18)
C15B	0.023 (2)	0.026 (2)	0.044 (3)	0.0042 (19)	0.0125 (19)	0.0050 (18)
C16B	0.020 (2)	0.030 (2)	0.029 (2)	0.0089 (18)	0.0076 (17)	0.0138 (17)
C17B	0.037 (3)	0.028 (2)	0.037 (3)	0.011 (2)	0.015 (2)	0.0126 (18)
C18B	0.039 (3)	0.039 (2)	0.039 (3)	0.001 (2)	0.010 (2)	0.019 (2)
C19B	0.033 (3)	0.057 (3)	0.033 (3)	0.008 (2)	0.013 (2)	0.022 (2)
C20B	0.030 (2)	0.046 (3)	0.035 (3)	0.015 (2)	0.014 (2)	0.012 (2)
C21B	0.027 (2)	0.027 (2)	0.027 (2)	0.0064 (19)	0.0079 (17)	0.0073 (17)
C22B	0.020 (2)	0.0190 (17)	0.027 (2)	0.0035 (17)	0.0040 (16)	0.0039 (16)
C23B	0.032 (2)	0.031 (2)	0.041 (3)	0.012 (2)	0.006 (2)	0.0122 (19)
C24B	0.037 (3)	0.036 (2)	0.056 (3)	0.015 (2)	−0.002 (2)	0.014 (2)
C25B	0.022 (2)	0.034 (2)	0.073 (4)	0.009 (2)	0.004 (2)	0.003 (2)
C26B	0.023 (2)	0.031 (2)	0.056 (3)	0.001 (2)	0.014 (2)	0.002 (2)
C27B	0.025 (2)	0.028 (2)	0.031 (2)	0.0041 (19)	0.0067 (18)	0.0040 (18)
C28B	0.020 (2)	0.0201 (18)	0.030 (2)	0.0041 (17)	0.0108 (17)	0.0080 (17)
C29B	0.038 (3)	0.026 (2)	0.040 (3)	0.010 (2)	0.018 (2)	0.0144 (19)
C30B	0.054 (3)	0.030 (2)	0.063 (4)	0.016 (2)	0.040 (3)	0.025 (2)
C31B	0.034 (3)	0.027 (2)	0.055 (3)	0.001 (2)	0.025 (2)	0.007 (2)
C32B	0.027 (2)	0.032 (2)	0.041 (3)	−0.001 (2)	0.007 (2)	−0.001 (2)
C33B	0.031 (2)	0.0187 (19)	0.045 (3)	0.0082 (19)	0.013 (2)	0.0061 (18)

Geometric parameters (Å, º) top

O1A—C1A	1.209 (4)	O1B—C1B	1.201 (4)
N1A—C1A	1.355 (5)	N1B—C1B	1.367 (5)
N1A—C28A	1.440 (5)	N1B—C28B	1.425 (4)
N1A—C3A	1.500 (4)	N1B—C3B	1.491 (4)
C1A—C2A	1.546 (5)	C1B—C2B	1.551 (5)
C2A—C10A	1.523 (5)	C2B—C10B	1.518 (5)
C2A—C4A	1.529 (5)	C2B—C4B	1.528 (5)
C2A—C3A	1.647 (5)	C2B—C3B	1.652 (5)
C3A—C16A	1.508 (5)	C3B—C16B	1.519 (5)
C3A—C22A	1.540 (5)	C3B—C22B	1.538 (5)
C4A—C5A	1.373 (5)	C4B—C5B	1.385 (5)
C4A—C9A	1.398 (5)	C4B—C9B	1.389 (5)
C5A—C6A	1.386 (6)	C5B—C6B	1.397 (5)
C5A—H5A	0.9300	C5B—H5B	0.9300
C6A—C7A	1.381 (6)	C6B—C7B	1.374 (6)
C6A—H6A	0.9300	C6B—H6B	0.9300
C7A—C8A	1.376 (5)	C7B—C8B	1.392 (5)
C7A—H7A	0.9300	C7B—H7B	0.9300
C8A—C9A	1.384 (5)	C8B—C9B	1.383 (5)
C8A—H8A	0.9300	C8B—H8B	0.9300
C9A—H9A	0.9300	C9B—H9B	0.9300
C10A—C15A	1.373 (6)	C10B—C11B	1.396 (5)
C10A—C11A	1.402 (5)	C10B—C15B	1.409 (5)
C11A—C12A	1.393 (5)	C11B—C12B	1.375 (6)
C11A—H11A	0.9300	C11B—H11B	0.9300
C12A—C13A	1.373 (7)	C12B—C13B	1.392 (6)
C12A—H12A	0.9300	C12B—H12B	0.9300
C13A—C14A	1.376 (6)	C13B—C14B	1.374 (6)
C13A—H13A	0.9300	C13B—H13B	0.9300
C14A—C15A	1.399 (5)	C14B—C15B	1.377 (5)
C14A—H14A	0.9300	C14B—H14B	0.9300
C15A—H15A	0.9300	C15B—H15B	0.9300
C16A—C17A	1.401 (5)	C16B—C21B	1.387 (5)
C16A—C21A	1.406 (5)	C16B—C17B	1.404 (5)
C17A—C18A	1.382 (5)	C17B—C18B	1.383 (5)
C17A—H17A	0.9300	C17B—H17B	0.9300
C18A—C19A	1.385 (6)	C18B—C19B	1.371 (6)
C18A—H18A	0.9300	C18B—H18B	0.9300
C19A—C20A	1.382 (6)	C19B—C20B	1.378 (6)
C19A—H19A	0.9300	C19B—H19B	0.9300
C20A—C21A	1.373 (5)	C20B—C21B	1.390 (5)
C20A—H20A	0.9300	C20B—H20B	0.9300
C21A—H21A	0.9300	C21B—H21B	0.9300
C22A—C27A	1.392 (5)	C22B—C23B	1.380 (5)
C22A—C23A	1.399 (5)	C22B—C27B	1.394 (5)
C23A—C24A	1.389 (5)	C23B—C24B	1.406 (6)
C23A—H23A	0.9300	C23B—H23B	0.9300
C24A—C25A	1.377 (5)	C24B—C25B	1.369 (6)
C24A—H24A	0.9300	C24B—H24B	0.9300
C25A—C26A	1.380 (5)	C25B—C26B	1.361 (6)
C25A—H25A	0.9300	C25B—H25B	0.9300
C26A—C27A	1.380 (5)	C26B—C27B	1.384 (6)
C26A—H26A	0.9300	C26B—H26B	0.9300
C27A—H27A	0.9300	C27B—H27B	0.9300
C28A—C33A	1.369 (6)	C28B—C33B	1.370 (6)
C28A—C29A	1.402 (5)	C28B—C29B	1.392 (5)
C29A—C30A	1.392 (7)	C29B—C30B	1.389 (6)
C29A—H29A	0.9300	C29B—H29B	0.9300
C30A—C31A	1.375 (7)	C30B—C31B	1.376 (7)
C30A—H30A	0.9300	C30B—H30B	0.9300
C31A—C32A	1.383 (6)	C31B—C32B	1.376 (6)
C31A—H31A	0.9300	C31B—H31B	0.9300
C32A—C33A	1.388 (6)	C32B—C33B	1.408 (5)
C32A—H32A	0.9300	C32B—H32B	0.9300
C33A—H33A	0.9300	C33B—H33B	0.9300

C1A—N1A—C28A	132.6 (3)	C1B—N1B—C28B	131.3 (3)
C1A—N1A—C3A	96.7 (3)	C1B—N1B—C3B	96.5 (3)
C28A—N1A—C3A	129.4 (3)	C28B—N1B—C3B	130.9 (3)
O1A—C1A—N1A	131.3 (4)	O1B—C1B—N1B	131.3 (4)
O1A—C1A—C2A	134.5 (4)	O1B—C1B—C2B	134.5 (4)
N1A—C1A—C2A	94.2 (3)	N1B—C1B—C2B	94.2 (3)
C10A—C2A—C4A	112.7 (3)	C10B—C2B—C4B	113.3 (3)
C10A—C2A—C1A	111.2 (3)	C10B—C2B—C1B	112.4 (3)
C4A—C2A—C1A	115.3 (3)	C4B—C2B—C1B	114.2 (3)
C10A—C2A—C3A	115.5 (3)	C10B—C2B—C3B	114.4 (3)
C4A—C2A—C3A	115.4 (3)	C4B—C2B—C3B	115.8 (3)
C1A—C2A—C3A	83.8 (3)	C1B—C2B—C3B	83.5 (3)
N1A—C3A—C16A	114.2 (3)	N1B—C3B—C16B	113.5 (3)
N1A—C3A—C22A	109.5 (3)	N1B—C3B—C22B	111.1 (3)
C16A—C3A—C22A	115.4 (3)	C16B—C3B—C22B	115.1 (3)
N1A—C3A—C2A	85.0 (2)	N1B—C3B—C2B	85.7 (2)
C16A—C3A—C2A	113.6 (3)	C16B—C3B—C2B	113.5 (3)
C22A—C3A—C2A	115.4 (3)	C22B—C3B—C2B	114.5 (3)
C5A—C4A—C9A	118.1 (3)	C5B—C4B—C9B	118.6 (3)
C5A—C4A—C2A	121.7 (3)	C5B—C4B—C2B	120.9 (3)
C9A—C4A—C2A	120.2 (3)	C9B—C4B—C2B	120.4 (3)
C4A—C5A—C6A	121.2 (4)	C4B—C5B—C6B	120.1 (4)
C4A—C5A—H5A	119.4	C4B—C5B—H5B	119.9
C6A—C5A—H5A	119.4	C6B—C5B—H5B	119.9
C7A—C6A—C5A	120.3 (4)	C7B—C6B—C5B	120.9 (4)
C7A—C6A—H6A	119.8	C7B—C6B—H6B	119.6
C5A—C6A—H6A	119.8	C5B—C6B—H6B	119.6
C8A—C7A—C6A	119.2 (4)	C6B—C7B—C8B	119.2 (4)
C8A—C7A—H7A	120.4	C6B—C7B—H7B	120.4
C6A—C7A—H7A	120.4	C8B—C7B—H7B	120.4
C7A—C8A—C9A	120.3 (4)	C9B—C8B—C7B	119.9 (4)
C7A—C8A—H8A	119.8	C9B—C8B—H8B	120.1
C9A—C8A—H8A	119.8	C7B—C8B—H8B	120.1
C8A—C9A—C4A	120.8 (3)	C8B—C9B—C4B	121.2 (4)
C8A—C9A—H9A	119.6	C8B—C9B—H9B	119.4
C4A—C9A—H9A	119.6	C4B—C9B—H9B	119.4
C15A—C10A—C11A	118.0 (4)	C11B—C10B—C15B	116.5 (4)
C15A—C10A—C2A	122.8 (4)	C11B—C10B—C2B	122.0 (3)
C11A—C10A—C2A	119.2 (4)	C15B—C10B—C2B	121.5 (3)
C12A—C11A—C10A	120.1 (4)	C12B—C11B—C10B	122.0 (4)
C12A—C11A—H11A	120.0	C12B—C11B—H11B	119.0
C10A—C11A—H11A	120.0	C10B—C11B—H11B	119.0
C13A—C12A—C11A	121.2 (4)	C11B—C12B—C13B	120.1 (4)
C13A—C12A—H12A	119.4	C11B—C12B—H12B	120.0
C11A—C12A—H12A	119.4	C13B—C12B—H12B	120.0
C12A—C13A—C14A	119.0 (4)	C14B—C13B—C12B	119.3 (4)
C12A—C13A—H13A	120.5	C14B—C13B—H13B	120.3
C14A—C13A—H13A	120.5	C12B—C13B—H13B	120.3
C13A—C14A—C15A	120.1 (5)	C13B—C14B—C15B	120.6 (4)
C13A—C14A—H14A	119.9	C13B—C14B—H14B	119.7
C15A—C14A—H14A	119.9	C15B—C14B—H14B	119.7
C10A—C15A—C14A	121.5 (4)	C14B—C15B—C10B	121.5 (3)
C10A—C15A—H15A	119.3	C14B—C15B—H15B	119.3
C14A—C15A—H15A	119.3	C10B—C15B—H15B	119.3
C17A—C16A—C21A	117.8 (3)	C21B—C16B—C17B	118.3 (3)
C17A—C16A—C3A	121.9 (3)	C21B—C16B—C3B	122.7 (3)
C21A—C16A—C3A	120.2 (3)	C17B—C16B—C3B	119.0 (3)
C18A—C17A—C16A	121.0 (4)	C18B—C17B—C16B	120.2 (3)
C18A—C17A—H17A	119.5	C18B—C17B—H17B	119.9
C16A—C17A—H17A	119.5	C16B—C17B—H17B	119.9
C17A—C18A—C19A	120.3 (4)	C19B—C18B—C17B	120.8 (4)
C17A—C18A—H18A	119.9	C19B—C18B—H18B	119.6
C19A—C18A—H18A	119.9	C17B—C18B—H18B	119.6
C20A—C19A—C18A	119.3 (4)	C18B—C19B—C20B	119.6 (4)
C20A—C19A—H19A	120.4	C18B—C19B—H19B	120.2
C18A—C19A—H19A	120.4	C20B—C19B—H19B	120.2
C21A—C20A—C19A	121.1 (4)	C19B—C20B—C21B	120.3 (4)
C21A—C20A—H20A	119.5	C19B—C20B—H20B	119.8
C19A—C20A—H20A	119.5	C21B—C20B—H20B	119.8
C20A—C21A—C16A	120.5 (4)	C16B—C21B—C20B	120.7 (4)
C20A—C21A—H21A	119.7	C16B—C21B—H21B	119.7
C16A—C21A—H21A	119.7	C20B—C21B—H21B	119.7
C27A—C22A—C23A	117.2 (3)	C23B—C22B—C27B	118.3 (4)
C27A—C22A—C3A	124.0 (3)	C23B—C22B—C3B	122.4 (3)
C23A—C22A—C3A	118.8 (3)	C27B—C22B—C3B	119.3 (3)
C24A—C23A—C22A	121.5 (3)	C22B—C23B—C24B	120.1 (4)
C24A—C23A—H23A	119.3	C22B—C23B—H23B	120.0
C22A—C23A—H23A	119.3	C24B—C23B—H23B	120.0
C25A—C24A—C23A	119.7 (3)	C25B—C24B—C23B	120.3 (4)
C25A—C24A—H24A	120.1	C25B—C24B—H24B	119.8
C23A—C24A—H24A	120.1	C23B—C24B—H24B	119.8
C24A—C25A—C26A	119.9 (3)	C26B—C25B—C24B	119.9 (4)
C24A—C25A—H25A	120.1	C26B—C25B—H25B	120.1
C26A—C25A—H25A	120.1	C24B—C25B—H25B	120.1
C27A—C26A—C25A	120.2 (3)	C25B—C26B—C27B	120.6 (4)
C27A—C26A—H26A	119.9	C25B—C26B—H26B	119.7
C25A—C26A—H26A	119.9	C27B—C26B—H26B	119.7
C26A—C27A—C22A	121.5 (3)	C26B—C27B—C22B	120.7 (4)
C26A—C27A—H27A	119.3	C26B—C27B—H27B	119.6
C22A—C27A—H27A	119.3	C22B—C27B—H27B	119.6
C33A—C28A—C29A	121.0 (4)	C33B—C28B—C29B	120.0 (4)
C33A—C28A—N1A	120.5 (3)	C33B—C28B—N1B	120.3 (3)
C29A—C28A—N1A	118.4 (4)	C29B—C28B—N1B	119.7 (3)
C30A—C29A—C28A	117.8 (4)	C30B—C29B—C28B	119.1 (4)
C30A—C29A—H29A	121.1	C30B—C29B—H29B	120.5
C28A—C29A—H29A	121.1	C28B—C29B—H29B	120.5
C31A—C30A—C29A	121.7 (4)	C31B—C30B—C29B	121.0 (4)
C31A—C30A—H30A	119.1	C31B—C30B—H30B	119.5
C29A—C30A—H30A	119.1	C29B—C30B—H30B	119.5
C30A—C31A—C32A	119.2 (4)	C30B—C31B—C32B	120.3 (4)
C30A—C31A—H31A	120.4	C30B—C31B—H31B	119.9
C32A—C31A—H31A	120.4	C32B—C31B—H31B	119.9
C31A—C32A—C33A	120.4 (5)	C31B—C32B—C33B	119.0 (4)
C31A—C32A—H32A	119.8	C31B—C32B—H32B	120.5
C33A—C32A—H32A	119.8	C33B—C32B—H32B	120.5
C28A—C33A—C32A	119.8 (4)	C28B—C33B—C32B	120.7 (4)
C28A—C33A—H33A	120.1	C28B—C33B—H33B	119.7
C32A—C33A—H33A	120.1	C32B—C33B—H33B	119.7

C28A—N1A—C1A—O1A	−9.2 (7)	C28B—N1B—C1B—O1B	9.4 (6)
C3A—N1A—C1A—O1A	−176.4 (4)	C3B—N1B—C1B—O1B	177.4 (4)
C28A—N1A—C1A—C2A	172.0 (4)	C28B—N1B—C1B—C2B	−170.8 (3)
C3A—N1A—C1A—C2A	4.8 (3)	C3B—N1B—C1B—C2B	−2.8 (3)
O1A—C1A—C2A—C10A	−68.1 (5)	O1B—C1B—C2B—C10B	68.6 (5)
N1A—C1A—C2A—C10A	110.6 (3)	N1B—C1B—C2B—C10B	−111.2 (3)
O1A—C1A—C2A—C4A	61.6 (5)	O1B—C1B—C2B—C4B	−62.3 (6)
N1A—C1A—C2A—C4A	−119.6 (3)	N1B—C1B—C2B—C4B	118.0 (3)
O1A—C1A—C2A—C3A	176.9 (4)	O1B—C1B—C2B—C3B	−177.7 (4)
N1A—C1A—C2A—C3A	−4.3 (2)	N1B—C1B—C2B—C3B	2.6 (2)
C1A—N1A—C3A—C16A	−118.1 (3)	C1B—N1B—C3B—C16B	116.5 (3)
C28A—N1A—C3A—C16A	74.1 (4)	C28B—N1B—C3B—C16B	−75.5 (4)
C1A—N1A—C3A—C22A	110.7 (3)	C1B—N1B—C3B—C22B	−111.9 (3)
C28A—N1A—C3A—C22A	−57.1 (4)	C28B—N1B—C3B—C22B	56.1 (4)
C1A—N1A—C3A—C2A	−4.5 (3)	C1B—N1B—C3B—C2B	2.7 (3)
C28A—N1A—C3A—C2A	−172.3 (3)	C28B—N1B—C3B—C2B	170.7 (3)
C10A—C2A—C3A—N1A	−106.6 (3)	C10B—C2B—C3B—N1B	109.4 (3)
C4A—C2A—C3A—N1A	119.0 (3)	C4B—C2B—C3B—N1B	−116.2 (3)
C1A—C2A—C3A—N1A	3.9 (2)	C1B—C2B—C3B—N1B	−2.4 (2)
C10A—C2A—C3A—C16A	7.7 (4)	C10B—C2B—C3B—C16B	−4.4 (4)
C4A—C2A—C3A—C16A	−126.7 (3)	C4B—C2B—C3B—C16B	130.1 (3)
C1A—C2A—C3A—C16A	118.2 (3)	C1B—C2B—C3B—C16B	−116.1 (3)
C10A—C2A—C3A—C22A	144.1 (3)	C10B—C2B—C3B—C22B	−139.4 (3)
C4A—C2A—C3A—C22A	9.8 (4)	C4B—C2B—C3B—C22B	−4.9 (4)
C1A—C2A—C3A—C22A	−105.3 (3)	C1B—C2B—C3B—C22B	108.9 (3)
C10A—C2A—C4A—C5A	99.9 (4)	C10B—C2B—C4B—C5B	−97.7 (4)
C1A—C2A—C4A—C5A	−29.1 (5)	C1B—C2B—C4B—C5B	32.7 (5)
C3A—C2A—C4A—C5A	−124.5 (4)	C3B—C2B—C4B—C5B	127.3 (4)
C10A—C2A—C4A—C9A	−76.6 (4)	C10B—C2B—C4B—C9B	79.7 (4)
C1A—C2A—C4A—C9A	154.4 (3)	C1B—C2B—C4B—C9B	−149.8 (4)
C3A—C2A—C4A—C9A	59.1 (5)	C3B—C2B—C4B—C9B	−55.3 (5)
C9A—C4A—C5A—C6A	−1.1 (6)	C9B—C4B—C5B—C6B	2.5 (6)
C2A—C4A—C5A—C6A	−177.6 (4)	C2B—C4B—C5B—C6B	180.0 (4)
C4A—C5A—C6A—C7A	2.8 (7)	C4B—C5B—C6B—C7B	−2.3 (7)
C5A—C6A—C7A—C8A	−3.2 (7)	C5B—C6B—C7B—C8B	2.0 (7)
C6A—C7A—C8A—C9A	1.9 (7)	C6B—C7B—C8B—C9B	−2.1 (6)
C7A—C8A—C9A—C4A	−0.2 (7)	C7B—C8B—C9B—C4B	2.4 (6)
C5A—C4A—C9A—C8A	−0.2 (6)	C5B—C4B—C9B—C8B	−2.6 (6)
C2A—C4A—C9A—C8A	176.3 (4)	C2B—C4B—C9B—C8B	179.9 (4)
C4A—C2A—C10A—C15A	20.5 (5)	C4B—C2B—C10B—C11B	151.4 (4)
C1A—C2A—C10A—C15A	151.7 (4)	C1B—C2B—C10B—C11B	20.0 (5)
C3A—C2A—C10A—C15A	−115.0 (4)	C3B—C2B—C10B—C11B	−73.0 (4)
C4A—C2A—C10A—C11A	−159.7 (3)	C4B—C2B—C10B—C15B	−28.7 (5)
C1A—C2A—C10A—C11A	−28.5 (5)	C1B—C2B—C10B—C15B	−160.0 (3)
C3A—C2A—C10A—C11A	64.8 (4)	C3B—C2B—C10B—C15B	106.9 (4)
C15A—C10A—C11A—C12A	0.7 (6)	C15B—C10B—C11B—C12B	−1.9 (6)
C2A—C10A—C11A—C12A	−179.1 (3)	C2B—C10B—C11B—C12B	178.0 (4)
C10A—C11A—C12A—C13A	0.9 (6)	C10B—C11B—C12B—C13B	0.5 (7)
C11A—C12A—C13A—C14A	−2.0 (6)	C11B—C12B—C13B—C14B	0.5 (7)
C12A—C13A—C14A—C15A	1.5 (6)	C12B—C13B—C14B—C15B	0.2 (7)
C11A—C10A—C15A—C14A	−1.2 (6)	C13B—C14B—C15B—C10B	−1.8 (6)
C2A—C10A—C15A—C14A	178.6 (4)	C11B—C10B—C15B—C14B	2.6 (6)
C13A—C14A—C15A—C10A	0.0 (6)	C2B—C10B—C15B—C14B	−177.4 (4)
N1A—C3A—C16A—C17A	−9.7 (5)	N1B—C3B—C16B—C21B	17.0 (5)
C22A—C3A—C16A—C17A	118.6 (4)	C22B—C3B—C16B—C21B	−112.6 (4)
C2A—C3A—C16A—C17A	−104.9 (4)	C2B—C3B—C16B—C21B	112.7 (4)
N1A—C3A—C16A—C21A	167.3 (3)	N1B—C3B—C16B—C17B	−162.5 (4)
C22A—C3A—C16A—C21A	−64.4 (5)	C22B—C3B—C16B—C17B	67.9 (5)
C2A—C3A—C16A—C21A	72.0 (4)	C2B—C3B—C16B—C17B	−66.8 (5)
C21A—C16A—C17A—C18A	1.5 (6)	C21B—C16B—C17B—C18B	−1.0 (6)
C3A—C16A—C17A—C18A	178.5 (4)	C3B—C16B—C17B—C18B	178.6 (4)
C16A—C17A—C18A—C19A	−0.1 (6)	C16B—C17B—C18B—C19B	1.1 (7)
C17A—C18A—C19A—C20A	−0.5 (6)	C17B—C18B—C19B—C20B	−0.6 (7)
C18A—C19A—C20A—C21A	−0.4 (6)	C18B—C19B—C20B—C21B	0.0 (7)
C19A—C20A—C21A—C16A	1.8 (6)	C17B—C16B—C21B—C20B	0.4 (6)
C17A—C16A—C21A—C20A	−2.3 (6)	C3B—C16B—C21B—C20B	−179.1 (4)
C3A—C16A—C21A—C20A	−179.4 (4)	C19B—C20B—C21B—C16B	0.1 (7)
N1A—C3A—C22A—C27A	142.9 (4)	N1B—C3B—C22B—C23B	−142.1 (3)
C16A—C3A—C22A—C27A	12.3 (5)	C16B—C3B—C22B—C23B	−11.4 (5)
C2A—C3A—C22A—C27A	−123.3 (4)	C2B—C3B—C22B—C23B	122.9 (4)
N1A—C3A—C22A—C23A	−36.5 (5)	N1B—C3B—C22B—C27B	39.0 (4)
C16A—C3A—C22A—C23A	−167.1 (3)	C16B—C3B—C22B—C27B	169.7 (3)
C2A—C3A—C22A—C23A	57.2 (4)	C2B—C3B—C22B—C27B	−56.0 (4)
C27A—C22A—C23A—C24A	0.8 (6)	C27B—C22B—C23B—C24B	3.3 (6)
C3A—C22A—C23A—C24A	−179.7 (4)	C3B—C22B—C23B—C24B	−175.6 (4)
C22A—C23A—C24A—C25A	−0.1 (7)	C22B—C23B—C24B—C25B	0.3 (7)
C23A—C24A—C25A—C26A	−0.2 (7)	C23B—C24B—C25B—C26B	−3.0 (7)
C24A—C25A—C26A—C27A	−0.1 (7)	C24B—C25B—C26B—C27B	2.0 (7)
C25A—C26A—C27A—C22A	0.9 (7)	C25B—C26B—C27B—C22B	1.8 (6)
C23A—C22A—C27A—C26A	−1.2 (6)	C23B—C22B—C27B—C26B	−4.4 (6)
C3A—C22A—C27A—C26A	179.4 (4)	C3B—C22B—C27B—C26B	174.6 (4)
C1A—N1A—C28A—C33A	−172.3 (4)	C1B—N1B—C28B—C33B	165.0 (4)
C3A—N1A—C28A—C33A	−8.9 (6)	C3B—N1B—C28B—C33B	0.9 (5)
C1A—N1A—C28A—C29A	10.7 (6)	C1B—N1B—C28B—C29B	−18.1 (5)
C3A—N1A—C28A—C29A	174.2 (3)	C3B—N1B—C28B—C29B	177.8 (3)
C33A—C28A—C29A—C30A	0.5 (6)	C33B—C28B—C29B—C30B	−1.8 (5)
N1A—C28A—C29A—C30A	177.4 (3)	N1B—C28B—C29B—C30B	−178.6 (3)
C28A—C29A—C30A—C31A	−1.1 (6)	C28B—C29B—C30B—C31B	1.7 (6)
C29A—C30A—C31A—C32A	1.7 (7)	C29B—C30B—C31B—C32B	−1.5 (6)
C30A—C31A—C32A—C33A	−1.7 (7)	C30B—C31B—C32B—C33B	1.4 (6)
C29A—C28A—C33A—C32A	−0.5 (6)	C29B—C28B—C33B—C32B	1.7 (5)
N1A—C28A—C33A—C32A	−177.4 (3)	N1B—C28B—C33B—C32B	178.5 (3)
C31A—C32A—C33A—C28A	1.1 (6)	C31B—C32B—C33B—C28B	−1.5 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C5A—H5A···O1A	0.93	2.53	3.191 (5)	128
C5B—H5B···O1B	0.93	2.52	3.162 (5)	127
C6A—H6A···O1Aⁱ	0.93	2.54	3.432 (6)	160
C6B—H6B···O1Bⁱⁱ	0.93	2.60	3.303 (6)	133
C29A—H29A···O1A	0.93	2.45	3.067 (6)	124
C29B—H29B···O1B	0.93	2.47	3.070 (6)	122

Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y, −z+1.

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.

E-mail address*
Repeat e-mail address* (for error checking)

Format*	PDF (US $40)
	HTML (US $40)
	PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number (non-UK EC countries only)
Country*

Terms and conditions of use
Contact us

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page