The trimorphic structure of N,N′-bis(5-methyl­salicylidene)-4-methyl-1,3-phenylenediamine

The new Schiff base ligand, N,N′-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine (H₂L), has been prepared by condensation of 5-methylsalicylaldehyde with 4-methyl-1,3-phenylenediamine. It was found that this ligand crystallizes in the monoclinic space group P2₁/c, with Z′ = 1. Further studies showed that – as a result of the one-pot metal-promoted reactions – three different polymorphic forms of H₂L were obtained, with different numbers (1, 3 or 4) of symmetry-independent molecules depending on the lanthanide metal ion present in the reaction media: La (Z′ = 3), Nd (Z′ = 4), Sm, Tb, Ho and Yb (all Z′ = 1); the last form is identical with that obtained by crystallization of the ligand itself. The geometrical features of all eight independent molecules of H₂L are very similar. The relatively strong intramolecular O—H...N hydrogen bonds stabilize almost co-planar conformations of terminal rings and C—C=N—C linkers, at the same time strong hydrogen-bond donors and acceptors involved in these interactions cannot take part in the determination of supramolecular architecture. Therefore, weak intermolecular interactions are important and this can be regarded as one of the reasons for packing conflicts that lead to the presence of polymorphic forms and multiple molecules. The pseudosymmetries are observed in both forms with Z′ > 1 and the degree of pseudosymmetry is described by the values of appropriate combinations of the coordinates. In order to elucidate the differences in crystal structures the Hirshfeld surface method was applied. It shows that there are only small differences in the surface shape and in the fingerprint plots; however, the volumes of voids in three structures are significantly different.

S1. Experimental

S1.1. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1.

S2. Results and discussion

Computing details

For all compounds, data collection: CrysAlis PRO (Agilent Technologies (2011)); cell refinement: CrysAlis PRO (Agilent Technologies (2011)); data reduction: CrysAlis PRO (Agilent Technologies (2011)); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013); molecular graphics: Mercury (McRae et al., 2008); software used to prepare material for publication: SHELXL2013 (Sheldrick, 2013).

Figures

(1)

Crystal data

C23H22N2O2	F(000) = 760
Mr = 358.42	Dx = 1.277 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 4.810 (2) Å	Cell parameters from 2341 reflections
b = 20.601 (3) Å	θ = 2.2–27.0°
c = 18.831 (3) Å	µ = 0.08 mm^−1
β = 91.95 (2)°	T = 295 K
V = 1864.9 (9) Å^3	Prism, red
Z = 4	0.35 × 0.2 × 0.1 mm

Data collection

Xcalibur, Sapphire2, large Be window diffractometer	3286 independent reflections
Radiation source: Enhance (Mo) X-ray Source	1408 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.088
Detector resolution: 8.1929 pixels mm^-1	θmax = 25.0°, θmin = 2.9°
ω–scan	h = −5→5
Absorption correction: multi-scan CrysAlis PRO, Oxford Diffraction Ltd., Version 1.171.34.43 (release 21-10-2010 CrysAlis171 .NET) (compiled Oct 21 2010,17:48:23) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −24→24
Tmin = 0.920, Tmax = 1.000	l = −22→22
20558 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.078	H-atom parameters constrained
wR(F^2) = 0.192	w = 1/[σ^2(Fo^2) + (0.054P)^2 + 0.8P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max < 0.001
3286 reflections	Δρmax = 0.23 e Å^−3
251 parameters	Δρmin = −0.29 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1	0.7953 (7)	0.25676 (17)	0.70651 (19)	0.0497 (10)
C2	0.9292 (7)	0.31344 (18)	0.69061 (19)	0.0543 (10)
H2	0.8821	0.3344	0.6482	0.065*
C3	1.1340 (7)	0.34087 (18)	0.7358 (2)	0.0532 (10)
C4	1.2038 (8)	0.3106 (2)	0.7998 (2)	0.0571 (11)
C41	1.4152 (8)	0.33892 (19)	0.8513 (2)	0.0758 (13)
H413	1.5848	0.3472	0.8274	0.114*
H412	1.4507	0.3089	0.8896	0.114*
H411	1.3455	0.3789	0.8700	0.114*
C5	1.0669 (8)	0.25315 (19)	0.8149 (2)	0.0642 (12)
H5	1.1121	0.2320	0.8574	0.077*
C6	0.8674 (8)	0.22615 (18)	0.7700 (2)	0.0610 (11)
H6	0.7813	0.1875	0.7822	0.073*
N11	0.5866 (6)	0.23598 (15)	0.65678 (15)	0.0527 (8)
C12	0.4709 (7)	0.18069 (18)	0.66149 (18)	0.0524 (10)
H12	0.5290	0.1528	0.6979	0.063*
C13	0.2524 (7)	0.15984 (17)	0.61228 (18)	0.0483 (9)
C14	0.1599 (7)	0.19820 (19)	0.55564 (19)	0.0523 (10)
O14	0.2735 (6)	0.25714 (13)	0.54310 (14)	0.0729 (9)
H14	0.4234	0.2619	0.5801	0.087*
C15	−0.0497 (8)	0.1759 (2)	0.51045 (19)	0.0628 (11)
H15	−0.1124	0.2015	0.4725	0.075*
C16	−0.1663 (8)	0.1164 (2)	0.5210 (2)	0.0624 (11)
H16	−0.3067	0.1021	0.4896	0.075*
C17	−0.0819 (8)	0.07647 (18)	0.5772 (2)	0.0555 (10)
C171	−0.2119 (8)	0.01104 (19)	0.5884 (2)	0.0788 (13)
H17C	−0.2037	−0.0140	0.5455	0.118*
H17B	−0.4026	0.0165	0.6007	0.118*
H17A	−0.1126	−0.0112	0.6262	0.118*
C18	0.1261 (8)	0.09974 (18)	0.62136 (19)	0.0554 (10)
H18	0.1864	0.0741	0.6595	0.067*
N31	1.2734 (6)	0.39883 (17)	0.71940 (18)	0.0621 (9)
C32	1.2189 (12)	0.4301 (3)	0.6659 (3)	0.141 (3)
H32	1.0798	0.4138	0.6354	0.169*
C33	1.3493 (10)	0.4904 (2)	0.6450 (3)	0.0942 (16)
C34	1.5428 (12)	0.5180 (3)	0.6855 (3)	0.0935 (16)
O34	1.6300 (10)	0.4891 (2)	0.7468 (2)	0.165 (2)
H34	1.5902	0.4440	0.7440	0.198*
C35	1.6600 (15)	0.5763 (3)	0.6644 (3)	0.146 (3)
H35	1.8009	0.5958	0.6919	0.175*
C36	1.5641 (14)	0.6048 (2)	0.6021 (3)	0.1080 (19)
H36	1.6394	0.6446	0.5895	0.130*
C37	1.3749 (12)	0.5794 (3)	0.5600 (4)	0.128 (2)
C371	1.2878 (16)	0.6134 (4)	0.4920 (4)	0.231 (5)
H37C	1.4423	0.6375	0.4747	0.346*
H37B	1.1371	0.6426	0.5008	0.346*
H37A	1.2285	0.5819	0.4571	0.346*
C38	1.2714 (14)	0.5216 (3)	0.5835 (4)	0.197 (4)
H38	1.1351	0.5017	0.5549	0.237*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.046 (2)	0.050 (2)	0.053 (2)	0.0046 (19)	−0.0048 (19)	−0.0084 (19)
C2	0.051 (2)	0.055 (3)	0.057 (2)	0.004 (2)	−0.006 (2)	−0.0018 (19)
C3	0.045 (2)	0.054 (3)	0.060 (3)	0.004 (2)	−0.006 (2)	−0.013 (2)
C4	0.051 (2)	0.061 (3)	0.059 (3)	0.013 (2)	−0.012 (2)	−0.017 (2)
C41	0.070 (3)	0.088 (3)	0.068 (3)	0.011 (2)	−0.021 (2)	−0.023 (2)
C5	0.068 (3)	0.062 (3)	0.061 (3)	0.017 (2)	−0.016 (2)	−0.004 (2)
C6	0.068 (3)	0.051 (2)	0.063 (3)	0.003 (2)	−0.010 (2)	−0.001 (2)
N11	0.053 (2)	0.054 (2)	0.0515 (19)	−0.0015 (17)	−0.0059 (16)	−0.0073 (16)
C12	0.053 (2)	0.051 (3)	0.052 (2)	0.007 (2)	−0.003 (2)	0.0007 (19)
C13	0.046 (2)	0.050 (2)	0.049 (2)	−0.0020 (19)	−0.0035 (18)	−0.0001 (18)
C14	0.050 (2)	0.060 (3)	0.047 (2)	−0.003 (2)	−0.001 (2)	0.001 (2)
O14	0.075 (2)	0.0711 (19)	0.0718 (19)	−0.0178 (16)	−0.0162 (15)	0.0186 (15)
C15	0.064 (3)	0.075 (3)	0.049 (2)	−0.006 (2)	−0.011 (2)	0.011 (2)
C16	0.055 (3)	0.078 (3)	0.054 (3)	−0.009 (2)	−0.007 (2)	−0.008 (2)
C17	0.049 (2)	0.057 (3)	0.061 (3)	−0.005 (2)	0.004 (2)	−0.006 (2)
C171	0.075 (3)	0.067 (3)	0.095 (3)	−0.017 (2)	0.005 (3)	−0.006 (2)
C18	0.058 (3)	0.055 (3)	0.053 (2)	0.002 (2)	−0.001 (2)	0.0012 (19)
N31	0.055 (2)	0.067 (2)	0.064 (2)	−0.0106 (19)	−0.0035 (18)	−0.0092 (18)
C32	0.148 (6)	0.118 (5)	0.150 (5)	−0.082 (4)	−0.085 (5)	0.049 (4)
C33	0.080 (3)	0.081 (4)	0.120 (4)	−0.036 (3)	−0.034 (3)	0.010 (3)
C34	0.121 (4)	0.099 (4)	0.060 (3)	−0.041 (3)	0.004 (3)	−0.023 (3)
O34	0.226 (5)	0.165 (4)	0.101 (3)	−0.124 (4)	−0.056 (3)	0.005 (3)
C35	0.210 (7)	0.124 (5)	0.103 (5)	−0.117 (5)	−0.012 (5)	−0.017 (4)
C36	0.154 (6)	0.079 (4)	0.093 (4)	−0.042 (4)	0.040 (4)	−0.020 (3)
C37	0.114 (5)	0.112 (5)	0.156 (6)	−0.057 (4)	−0.038 (4)	0.026 (4)
C371	0.241 (9)	0.190 (7)	0.252 (9)	−0.126 (7)	−0.125 (7)	0.155 (7)
C38	0.194 (7)	0.163 (6)	0.225 (8)	−0.125 (6)	−0.132 (6)	0.120 (6)

Geometric parameters (Å, º)

C1—C2	1.371 (5)	C16—H16	0.9300
C1—C6	1.385 (5)	C17—C18	1.366 (5)
C1—N11	1.416 (4)	C17—C171	1.504 (5)
C2—C3	1.399 (5)	C171—H17C	0.9600
C2—H2	0.9300	C171—H17B	0.9600
C3—C4	1.387 (5)	C171—H17A	0.9600
C3—N31	1.409 (4)	C18—H18	0.9300
C4—C5	1.388 (5)	N31—C32	1.217 (5)
C4—C41	1.500 (5)	C32—C33	1.451 (6)
C41—H413	0.9600	C32—H32	0.9300
C41—H412	0.9600	C33—C34	1.313 (6)
C41—H411	0.9600	C33—C38	1.365 (6)
C5—C6	1.375 (5)	C34—O34	1.353 (5)
C5—H5	0.9300	C34—C35	1.391 (6)
C6—H6	0.9300	O34—H34	0.9494
N11—C12	1.272 (4)	C35—C36	1.376 (7)
C12—C13	1.443 (5)	C35—H35	0.9300
C12—H12	0.9300	C36—C37	1.297 (7)
C13—C14	1.388 (4)	C36—H36	0.9300
C13—C18	1.392 (4)	C37—C38	1.370 (7)
C14—O14	1.356 (4)	C37—C371	1.508 (7)
C14—C15	1.376 (5)	C371—H37C	0.9600
O14—H14	0.9898	C371—H37B	0.9600
C15—C16	1.366 (5)	C371—H37A	0.9600
C15—H15	0.9300	C38—H38	0.9300
C16—C17	1.389 (5)
C2—C1—C6	118.1 (3)	C18—C17—C16	116.4 (4)
C2—C1—N11	116.1 (3)	C18—C17—C171	121.9 (4)
C6—C1—N11	125.8 (3)	C16—C17—C171	121.7 (4)
C1—C2—C3	122.5 (4)	C17—C171—H17C	109.5
C1—C2—H2	118.8	C17—C171—H17B	109.5
C3—C2—H2	118.8	H17C—C171—H17B	109.5
C4—C3—C2	119.4 (4)	C17—C171—H17A	109.5
C4—C3—N31	118.0 (4)	H17C—C171—H17A	109.5
C2—C3—N31	122.6 (4)	H17B—C171—H17A	109.5
C3—C4—C5	117.4 (3)	C17—C18—C13	123.4 (4)
C3—C4—C41	121.7 (4)	C17—C18—H18	118.3
C5—C4—C41	121.0 (4)	C13—C18—H18	118.3
C4—C41—H413	109.5	C32—N31—C3	122.7 (4)
C4—C41—H412	109.5	N31—C32—C33	126.5 (5)
H413—C41—H412	109.5	N31—C32—H32	116.7
C4—C41—H411	109.5	C33—C32—H32	116.7
H413—C41—H411	109.5	C34—C33—C38	117.2 (5)
H412—C41—H411	109.5	C34—C33—C32	121.2 (5)
C6—C5—C4	122.9 (4)	C38—C33—C32	121.6 (5)
C6—C5—H5	118.5	C33—C34—O34	119.8 (5)
C4—C5—H5	118.5	C33—C34—C35	119.7 (5)
C5—C6—C1	119.7 (4)	O34—C34—C35	120.5 (5)
C5—C6—H6	120.1	C34—O34—H34	109.2
C1—C6—H6	120.1	C36—C35—C34	119.0 (5)
C12—N11—C1	121.8 (3)	C36—C35—H35	120.5
N11—C12—C13	122.2 (3)	C34—C35—H35	120.5
N11—C12—H12	118.9	C37—C36—C35	123.8 (5)
C13—C12—H12	118.9	C37—C36—H36	118.1
C14—C13—C18	118.1 (3)	C35—C36—H36	118.1
C14—C13—C12	122.1 (3)	C36—C37—C38	114.1 (6)
C18—C13—C12	119.8 (3)	C36—C37—C371	120.0 (6)
O14—C14—C15	118.9 (3)	C38—C37—C371	125.8 (6)
O14—C14—C13	121.5 (3)	C37—C371—H37C	109.5
C15—C14—C13	119.6 (4)	C37—C371—H37B	109.5
C14—O14—H14	104.8	H37C—C371—H37B	109.5
C16—C15—C14	120.4 (4)	C37—C371—H37A	109.5
C16—C15—H15	119.8	H37C—C371—H37A	109.5
C14—C15—H15	119.8	H37B—C371—H37A	109.5
C15—C16—C17	122.1 (4)	C33—C38—C37	126.2 (5)
C15—C16—H16	118.9	C33—C38—H38	116.9
C17—C16—H16	118.9	C37—C38—H38	116.9
C6—C1—C2—C3	0.1 (5)	C15—C16—C17—C18	−0.4 (6)
N11—C1—C2—C3	178.0 (3)	C15—C16—C17—C171	179.9 (4)
C1—C2—C3—C4	−0.8 (5)	C16—C17—C18—C13	−0.2 (5)
C1—C2—C3—N31	179.5 (3)	C171—C17—C18—C13	179.6 (4)
C2—C3—C4—C5	1.0 (5)	C14—C13—C18—C17	0.6 (5)
N31—C3—C4—C5	−179.4 (3)	C12—C13—C18—C17	−180.0 (3)
C2—C3—C4—C41	−178.0 (3)	C4—C3—N31—C32	−177.2 (5)
N31—C3—C4—C41	1.7 (5)	C2—C3—N31—C32	2.5 (7)
C3—C4—C5—C6	−0.5 (6)	C3—N31—C32—C33	179.5 (5)
C41—C4—C5—C6	178.5 (3)	N31—C32—C33—C34	−1.7 (11)
C4—C5—C6—C1	−0.2 (6)	N31—C32—C33—C38	−180.0 (7)
C2—C1—C6—C5	0.4 (5)	C38—C33—C34—O34	−179.5 (6)
N11—C1—C6—C5	−177.3 (3)	C32—C33—C34—O34	2.1 (9)
C2—C1—N11—C12	171.8 (3)	C38—C33—C34—C35	−0.5 (9)
C6—C1—N11—C12	−10.5 (5)	C32—C33—C34—C35	−178.9 (6)
C1—N11—C12—C13	178.2 (3)	C33—C34—C35—C36	1.8 (9)
N11—C12—C13—C14	1.7 (5)	O34—C34—C35—C36	−179.2 (6)
N11—C12—C13—C18	−177.7 (3)	C34—C35—C36—C37	−2.3 (11)
C18—C13—C14—O14	−179.7 (3)	C35—C36—C37—C38	1.4 (11)
C12—C13—C14—O14	0.9 (5)	C35—C36—C37—C371	−178.5 (7)
C18—C13—C14—C15	−0.4 (5)	C34—C33—C38—C37	−0.4 (12)
C12—C13—C14—C15	−179.9 (3)	C32—C33—C38—C37	177.9 (7)
O14—C14—C15—C16	179.2 (3)	C36—C37—C38—C33	0.0 (13)
C13—C14—C15—C16	−0.1 (6)	C371—C37—C38—C33	179.9 (8)
C14—C15—C16—C17	0.5 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O14—H14···N11	0.99	1.71	2.612 (4)	150
O34—H34···N31	0.95	1.83	2.570 (5)	132
C371—H37C···O14^i	0.96	2.59	3.477 (6)	153
C18—H18···O34^ii	0.93	2.62	3.541 (5)	172

Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+2, y−1/2, −z+3/2.

(2)

Crystal data

C23H22N2O2	F(000) = 2280
Mr = 358.42	Dx = 1.233 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.54178 Å
a = 21.694 (3) Å	Cell parameters from 5042 reflections
b = 12.599 (2) Å	θ = 2.8–74.1°
c = 21.236 (3) Å	µ = 0.63 mm^−1
β = 93.38 (2)°	T = 295 K
V = 5794.2 (15) Å^3	Needle, yellow
Z = 12	0.25 × 0.1 × 0.1 mm

Data collection

SuperNova, Single source at offset), Atlas diffractometer	10386 independent reflections
Radiation source: SuperNova (Cu) X-ray Source	5091 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.043
Detector resolution: 10.5357 pixels mm^-1	θmax = 67.5°, θmin = 4.1°
ω–scan	h = −25→25
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −14→15
Tmin = 0.332, Tmax = 1.000	l = −20→25
28367 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.078	H-atom parameters constrained
wR(F^2) = 0.220	w = 1/[σ^2(Fo^2) + (0.080P)^2 + 0.750P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.003
10386 reflections	Δρmax = 0.29 e Å^−3
745 parameters	Δρmin = −0.21 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1A	0.67523 (13)	0.8291 (3)	0.89295 (16)	0.0776 (9)
C2A	0.62963 (14)	0.7552 (3)	0.90060 (16)	0.0801 (9)
H2A	0.6398	0.6834	0.9007	0.096*
C3A	0.56844 (14)	0.7850 (3)	0.90821 (16)	0.0762 (8)
C4A	0.55243 (15)	0.8919 (3)	0.90822 (17)	0.0816 (9)
C41A	0.48713 (15)	0.9277 (3)	0.9175 (2)	0.0975 (11)
H41A	0.4757	0.9074	0.9588	0.146*
H41B	0.4595	0.8950	0.8862	0.146*
H41C	0.4846	1.0035	0.9133	0.146*
C5A	0.59849 (16)	0.9662 (3)	0.89907 (19)	0.0944 (11)
H5A	0.5884	1.0380	0.8980	0.113*
C6A	0.65879 (15)	0.9361 (3)	0.89157 (18)	0.0906 (10)
H6A	0.6886	0.9875	0.8856	0.109*
N11A	0.73558 (12)	0.7898 (2)	0.88599 (13)	0.0828 (8)
C12A	0.78396 (14)	0.8489 (3)	0.89778 (17)	0.0825 (9)
H12A	0.7787	0.9181	0.9118	0.099*
C13A	0.84589 (14)	0.8099 (3)	0.88967 (16)	0.0745 (8)
C14A	0.85597 (15)	0.7053 (3)	0.87067 (17)	0.0820 (9)
O14A	0.80901 (11)	0.63621 (18)	0.85715 (15)	0.1024 (8)
H14A	0.7760	0.6656	0.8622	0.123*
C15A	0.91644 (17)	0.6698 (3)	0.86396 (19)	0.0973 (11)
H15A	0.9238	0.6010	0.8503	0.117*
C16A	0.96512 (17)	0.7389 (3)	0.87798 (19)	0.0989 (12)
H16A	1.0052	0.7146	0.8743	0.119*
C17A	0.95630 (15)	0.8421 (3)	0.89719 (18)	0.0904 (10)
C171	1.00992 (16)	0.9160 (3)	0.9114 (2)	0.1182 (14)
H17A	0.9954	0.9800	0.9301	0.177*
H17B	1.0290	0.9328	0.8730	0.177*
H17C	1.0395	0.8822	0.9402	0.177*
C18A	0.89610 (14)	0.8758 (3)	0.90283 (17)	0.0845 (10)
H18A	0.8892	0.9450	0.9159	0.101*
N31A	0.52047 (11)	0.7107 (2)	0.91718 (14)	0.0795 (7)
C32A	0.52706 (14)	0.6111 (3)	0.90975 (16)	0.0787 (9)
H32A	0.5645	0.5859	0.8966	0.094*
C33A	0.47857 (13)	0.5352 (3)	0.92094 (15)	0.0742 (8)
C34A	0.42095 (14)	0.5680 (3)	0.93970 (17)	0.0836 (9)
O34A	0.40838 (10)	0.6715 (2)	0.94747 (16)	0.1105 (9)
H34A	0.4398	0.7065	0.9437	0.133*
C35A	0.37595 (15)	0.4921 (3)	0.94824 (19)	0.0963 (11)
H35A	0.3369	0.5140	0.9588	0.116*
C36A	0.38717 (17)	0.3866 (3)	0.94161 (19)	0.0958 (11)
H36A	0.3563	0.3378	0.9489	0.115*
C37A	0.44467 (16)	0.3507 (3)	0.92390 (17)	0.0861 (10)
C38A	0.48894 (15)	0.4273 (3)	0.91427 (17)	0.0816 (9)
H38A	0.5276	0.4053	0.9027	0.098*
C371	0.45684 (19)	0.2332 (3)	0.9171 (2)	0.1145 (14)
H37G	0.4904	0.2228	0.8902	0.172*
H37H	0.4205	0.1991	0.8988	0.172*
H37I	0.4674	0.2032	0.9578	0.172*
C1B	0.01774 (13)	0.3366 (2)	0.94131 (15)	0.0705 (8)
C2B	0.06273 (13)	0.2592 (2)	0.94499 (15)	0.0723 (8)
H2B	0.0511	0.1884	0.9481	0.087*
C3B	0.12532 (13)	0.2845 (2)	0.94423 (15)	0.0705 (8)
C4B	0.14329 (14)	0.3908 (3)	0.94466 (16)	0.0768 (9)
C41B	0.21116 (14)	0.4211 (3)	0.9490 (2)	0.0971 (11)
H41D	0.2306	0.3942	0.9128	0.146*
H41E	0.2308	0.3912	0.9866	0.146*
H41F	0.2150	0.4970	0.9503	0.146*
C5B	0.09770 (15)	0.4680 (3)	0.94041 (17)	0.0846 (10)
H5B	0.1091	0.5391	0.9387	0.101*
C6B	0.03567 (15)	0.4418 (3)	0.93866 (17)	0.0823 (9)
H6B	0.0060	0.4951	0.9357	0.099*
N11B	−0.04442 (11)	0.2985 (2)	0.94190 (13)	0.0778 (7)
C12B	−0.09087 (14)	0.3595 (3)	0.92958 (15)	0.0771 (9)
H12B	−0.0844	0.4309	0.9210	0.092*
C13B	−0.15361 (13)	0.3187 (3)	0.92884 (15)	0.0723 (8)
C14B	−0.16571 (15)	0.2126 (3)	0.93894 (18)	0.0848 (10)
O14B	−0.12015 (11)	0.14134 (18)	0.95226 (16)	0.1075 (9)
H14B	−0.0868	0.1722	0.9555	0.129*
C15B	−0.22668 (16)	0.1778 (3)	0.9357 (2)	0.1025 (12)
H15B	−0.2355	0.1067	0.9428	0.123*
C16B	−0.27374 (16)	0.2483 (4)	0.9218 (2)	0.1041 (12)
H16B	−0.3141	0.2232	0.9194	0.125*
C17B	−0.26363 (15)	0.3553 (3)	0.91139 (17)	0.0867 (10)
C172	−0.31601 (17)	0.4314 (4)	0.8967 (2)	0.1204 (14)
H17D	−0.3049	0.5005	0.9126	0.181*
H17E	−0.3522	0.4071	0.9162	0.181*
H17F	−0.3243	0.4352	0.8518	0.181*
C18B	−0.20304 (14)	0.3885 (3)	0.91581 (16)	0.0817 (9)
H18B	−0.1946	0.4600	0.9099	0.098*
N31B	0.17307 (11)	0.2076 (2)	0.94512 (13)	0.0732 (7)
C32B	0.16270 (14)	0.1109 (3)	0.92933 (16)	0.0767 (9)
H32B	0.1224	0.0900	0.9182	0.092*
C33B	0.21201 (13)	0.0327 (3)	0.92823 (15)	0.0731 (8)
C34B	0.27389 (14)	0.0624 (3)	0.94116 (17)	0.0808 (9)
O34B	0.28981 (10)	0.1635 (2)	0.95421 (14)	0.1018 (8)
H34B	0.2589	0.2010	0.9514	0.122*
C35B	0.31998 (15)	−0.0138 (3)	0.94014 (19)	0.0949 (11)
H35B	0.3611	0.0051	0.9486	0.114*
C36B	0.30446 (18)	−0.1176 (3)	0.92647 (19)	0.0998 (12)
H36B	0.3357	−0.1682	0.9265	0.120*
C37B	0.24442 (17)	−0.1490 (3)	0.91276 (19)	0.0938 (11)
C372	0.2286 (2)	−0.2651 (3)	0.9000 (2)	0.1327 (17)
H37A	0.2587	−0.3095	0.9220	0.199*
H37B	0.2286	−0.2787	0.8555	0.199*
H37C	0.1884	−0.2802	0.9145	0.199*
C38B	0.19921 (15)	−0.0729 (3)	0.91475 (18)	0.0888 (10)
H38B	0.1583	−0.0931	0.9067	0.107*
C1C	0.16968 (13)	0.3346 (2)	0.78195 (15)	0.0688 (8)
C2C	0.21562 (13)	0.2585 (2)	0.77937 (15)	0.0723 (8)
H2C	0.2049	0.1870	0.7797	0.087*
C3C	0.27801 (13)	0.2870 (2)	0.77620 (15)	0.0705 (8)
C4C	0.29430 (14)	0.3944 (2)	0.77632 (15)	0.0739 (8)
C41C	0.36081 (14)	0.4291 (3)	0.77353 (19)	0.0911 (10)
H41G	0.3768	0.4041	0.7350	0.137*
H41H	0.3848	0.4000	0.8089	0.137*
H41I	0.3630	0.5052	0.7749	0.137*
C5C	0.24782 (15)	0.4684 (3)	0.77914 (18)	0.0873 (10)
H5C	0.2582	0.5400	0.7791	0.105*
C6C	0.18602 (15)	0.4406 (3)	0.78212 (18)	0.0854 (10)
H6C	0.1559	0.4929	0.7842	0.102*
N11C	0.10896 (11)	0.29445 (19)	0.78432 (12)	0.0723 (7)
C12C	0.06132 (14)	0.3530 (2)	0.77285 (15)	0.0734 (8)
H12C	0.0667	0.4239	0.7623	0.088*
C13C	−0.00073 (13)	0.3114 (2)	0.77598 (15)	0.0712 (8)
C14C	−0.01131 (14)	0.2049 (3)	0.79059 (16)	0.0784 (9)
O14C	0.03577 (10)	0.13595 (16)	0.80272 (13)	0.0927 (7)
H14C	0.0686	0.1685	0.8052	0.111*
C15C	−0.07157 (16)	0.1690 (3)	0.79355 (18)	0.0922 (11)
H15C	−0.0790	0.0987	0.8042	0.111*
C16C	−0.12024 (16)	0.2368 (3)	0.78082 (18)	0.0930 (11)
H16C	−0.1602	0.2107	0.7823	0.112*
C17C	−0.11207 (14)	0.3427 (3)	0.76578 (17)	0.0864 (10)
C173	−0.16590 (16)	0.4166 (3)	0.7530 (2)	0.1146 (14)
H17G	−0.1624	0.4756	0.7816	0.172*
H17H	−0.2037	0.3792	0.7590	0.172*
H17I	−0.1660	0.4419	0.7104	0.172*
C18C	−0.05169 (14)	0.3784 (3)	0.76380 (16)	0.0789 (9)
H18C	−0.0448	0.4492	0.7540	0.095*
N31C	0.32559 (11)	0.2119 (2)	0.77069 (13)	0.0730 (7)
C32C	0.31837 (13)	0.1129 (3)	0.77830 (16)	0.0779 (9)
H32C	0.2803	0.0886	0.7903	0.094*
C33C	0.36665 (13)	0.0360 (3)	0.76912 (16)	0.0728 (8)
C34C	0.42593 (14)	0.0684 (3)	0.75296 (17)	0.0800 (9)
O34C	0.43966 (10)	0.17226 (19)	0.74604 (15)	0.1026 (8)
H34C	0.4080	0.2076	0.7467	0.123*
C35C	0.47023 (15)	−0.0075 (3)	0.74332 (19)	0.0974 (12)
H35C	0.5094	0.0133	0.7327	0.117*
C36C	0.45710 (17)	−0.1128 (3)	0.74920 (19)	0.0984 (11)
H36C	0.4879	−0.1622	0.7427	0.118*
C37C	0.39929 (17)	−0.1490 (3)	0.76456 (19)	0.0919 (10)
C373	0.3859 (2)	−0.2664 (3)	0.7701 (3)	0.1325 (17)
H37D	0.3456	−0.2761	0.7857	0.199*
H37E	0.4163	−0.2986	0.7987	0.199*
H37F	0.3872	−0.2991	0.7294	0.199*
C38C	0.35585 (15)	−0.0723 (3)	0.77453 (18)	0.0866 (10)
H38C	0.3170	−0.0941	0.7855	0.104*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0600 (17)	0.077 (2)	0.096 (2)	−0.0061 (17)	0.0048 (15)	−0.0024 (18)
C2A	0.0642 (19)	0.071 (2)	0.106 (3)	−0.0008 (17)	0.0088 (16)	−0.0058 (18)
C3A	0.0620 (18)	0.072 (2)	0.094 (2)	−0.0001 (16)	0.0056 (16)	−0.0045 (17)
C4A	0.070 (2)	0.071 (2)	0.105 (3)	0.0015 (17)	0.0046 (17)	−0.0081 (18)
C41A	0.075 (2)	0.087 (2)	0.131 (3)	0.0139 (19)	0.007 (2)	−0.006 (2)
C5A	0.076 (2)	0.071 (2)	0.135 (3)	−0.0001 (19)	−0.002 (2)	−0.005 (2)
C6A	0.072 (2)	0.076 (2)	0.123 (3)	−0.0079 (18)	−0.0002 (19)	0.003 (2)
N11A	0.0683 (16)	0.0826 (19)	0.098 (2)	−0.0037 (14)	0.0098 (14)	−0.0009 (15)
C12A	0.0677 (19)	0.079 (2)	0.101 (3)	−0.0037 (18)	0.0082 (17)	−0.0038 (19)
C13A	0.0631 (18)	0.073 (2)	0.088 (2)	0.0020 (16)	0.0065 (15)	0.0041 (17)
C14A	0.074 (2)	0.072 (2)	0.102 (3)	−0.0041 (18)	0.0157 (17)	0.0152 (19)
O14A	0.0888 (16)	0.0729 (15)	0.147 (2)	−0.0037 (13)	0.0197 (17)	0.0010 (15)
C15A	0.086 (2)	0.080 (2)	0.127 (3)	0.011 (2)	0.020 (2)	0.013 (2)
C16A	0.074 (2)	0.113 (3)	0.111 (3)	0.013 (2)	0.019 (2)	0.027 (3)
C17A	0.068 (2)	0.108 (3)	0.096 (3)	−0.005 (2)	0.0101 (17)	0.019 (2)
C171	0.075 (2)	0.148 (4)	0.133 (4)	−0.019 (2)	0.008 (2)	0.014 (3)
C18A	0.070 (2)	0.087 (2)	0.098 (3)	−0.0064 (18)	0.0116 (17)	0.0058 (19)
N31A	0.0608 (15)	0.0701 (18)	0.108 (2)	−0.0010 (13)	0.0123 (13)	0.0005 (15)
C32A	0.0569 (17)	0.079 (2)	0.101 (2)	0.0003 (17)	0.0101 (16)	−0.0015 (19)
C33A	0.0543 (17)	0.077 (2)	0.092 (2)	0.0006 (16)	0.0065 (15)	0.0025 (18)
C34A	0.0630 (19)	0.081 (2)	0.107 (3)	0.0035 (18)	0.0083 (17)	0.002 (2)
O34A	0.0701 (14)	0.0900 (18)	0.174 (3)	0.0110 (13)	0.0266 (16)	0.0032 (18)
C35A	0.0631 (19)	0.104 (3)	0.123 (3)	−0.005 (2)	0.0171 (19)	0.006 (2)
C36A	0.081 (2)	0.094 (3)	0.113 (3)	−0.015 (2)	0.011 (2)	0.008 (2)
C37A	0.086 (2)	0.076 (2)	0.096 (3)	−0.010 (2)	0.0028 (18)	0.0026 (19)
C38A	0.0669 (19)	0.076 (2)	0.103 (3)	0.0026 (18)	0.0089 (17)	0.0020 (19)
C371	0.130 (3)	0.082 (3)	0.131 (4)	−0.013 (2)	0.005 (3)	0.001 (2)
C1B	0.0611 (17)	0.066 (2)	0.085 (2)	0.0011 (16)	0.0152 (14)	−0.0013 (16)
C2B	0.0610 (17)	0.0634 (19)	0.094 (2)	−0.0001 (15)	0.0145 (15)	0.0029 (16)
C3B	0.0610 (17)	0.069 (2)	0.083 (2)	−0.0019 (15)	0.0125 (14)	−0.0038 (16)
C4B	0.0666 (18)	0.072 (2)	0.093 (2)	−0.0041 (17)	0.0148 (16)	−0.0087 (17)
C41B	0.071 (2)	0.089 (3)	0.133 (3)	−0.0129 (19)	0.015 (2)	−0.011 (2)
C5B	0.074 (2)	0.069 (2)	0.111 (3)	−0.0043 (18)	0.0136 (18)	−0.0050 (19)
C6B	0.070 (2)	0.071 (2)	0.107 (3)	0.0071 (17)	0.0161 (17)	−0.0062 (19)
N11B	0.0610 (15)	0.0729 (17)	0.101 (2)	0.0075 (13)	0.0192 (13)	−0.0010 (14)
C12B	0.0703 (19)	0.069 (2)	0.093 (2)	0.0025 (17)	0.0183 (16)	−0.0023 (17)
C13B	0.0595 (17)	0.071 (2)	0.088 (2)	0.0038 (15)	0.0178 (15)	−0.0025 (16)
C14B	0.072 (2)	0.068 (2)	0.116 (3)	0.0071 (18)	0.0188 (18)	0.0003 (19)
O14B	0.0796 (15)	0.0731 (16)	0.171 (3)	0.0071 (13)	0.0174 (17)	0.0130 (16)
C15B	0.074 (2)	0.085 (3)	0.149 (4)	−0.015 (2)	0.017 (2)	0.001 (2)
C16B	0.062 (2)	0.121 (3)	0.130 (3)	−0.003 (2)	0.011 (2)	−0.005 (3)
C17B	0.065 (2)	0.095 (3)	0.100 (3)	0.0114 (19)	0.0113 (17)	0.001 (2)
C172	0.083 (2)	0.151 (4)	0.128 (4)	0.029 (3)	0.005 (2)	0.000 (3)
C18B	0.073 (2)	0.075 (2)	0.098 (3)	0.0084 (17)	0.0160 (17)	0.0018 (18)
N31B	0.0579 (14)	0.0700 (17)	0.0928 (19)	0.0018 (13)	0.0138 (12)	0.0025 (14)
C32B	0.0580 (17)	0.076 (2)	0.097 (2)	0.0052 (16)	0.0143 (15)	−0.0005 (18)
C33B	0.0586 (17)	0.074 (2)	0.088 (2)	0.0008 (16)	0.0200 (14)	0.0006 (17)
C34B	0.0656 (19)	0.082 (2)	0.096 (2)	−0.0043 (18)	0.0169 (16)	0.0024 (19)
O34B	0.0653 (13)	0.0911 (18)	0.149 (2)	−0.0026 (13)	0.0113 (14)	−0.0067 (17)
C35B	0.0585 (19)	0.100 (3)	0.127 (3)	0.017 (2)	0.0135 (18)	0.003 (2)
C36B	0.085 (3)	0.098 (3)	0.118 (3)	0.029 (2)	0.022 (2)	0.003 (2)
C37B	0.089 (2)	0.073 (2)	0.121 (3)	0.015 (2)	0.020 (2)	0.001 (2)
C372	0.138 (4)	0.090 (3)	0.173 (5)	0.022 (3)	0.027 (3)	−0.019 (3)
C38B	0.070 (2)	0.077 (2)	0.121 (3)	0.0000 (19)	0.0162 (19)	−0.003 (2)
C1C	0.0608 (16)	0.0622 (19)	0.084 (2)	−0.0015 (15)	0.0121 (14)	−0.0006 (16)
C2C	0.0617 (17)	0.0620 (19)	0.094 (2)	−0.0020 (15)	0.0148 (15)	−0.0035 (16)
C3C	0.0631 (18)	0.067 (2)	0.082 (2)	−0.0027 (16)	0.0130 (15)	−0.0001 (16)
C4C	0.0669 (18)	0.068 (2)	0.087 (2)	−0.0006 (16)	0.0077 (15)	0.0000 (16)
C41C	0.070 (2)	0.084 (2)	0.119 (3)	−0.0116 (18)	0.0104 (18)	0.002 (2)
C5C	0.078 (2)	0.062 (2)	0.122 (3)	−0.0040 (18)	0.0070 (19)	−0.0014 (19)
C6C	0.074 (2)	0.065 (2)	0.118 (3)	0.0066 (17)	0.0109 (19)	−0.0053 (19)
N11C	0.0623 (14)	0.0671 (16)	0.0884 (18)	0.0028 (13)	0.0126 (12)	−0.0040 (13)
C12C	0.0690 (18)	0.0634 (19)	0.089 (2)	0.0027 (16)	0.0150 (15)	−0.0016 (16)
C13C	0.0648 (18)	0.066 (2)	0.084 (2)	0.0035 (15)	0.0104 (15)	−0.0071 (16)
C14C	0.0687 (19)	0.074 (2)	0.094 (2)	0.0026 (17)	0.0119 (16)	−0.0106 (18)
O14C	0.0784 (14)	0.0636 (14)	0.137 (2)	0.0036 (12)	0.0147 (15)	−0.0009 (14)
C15C	0.081 (2)	0.085 (2)	0.113 (3)	−0.013 (2)	0.021 (2)	−0.018 (2)
C16C	0.066 (2)	0.104 (3)	0.110 (3)	−0.008 (2)	0.0144 (18)	−0.022 (2)
C17C	0.066 (2)	0.105 (3)	0.089 (2)	0.010 (2)	0.0106 (16)	−0.012 (2)
C173	0.073 (2)	0.148 (4)	0.122 (3)	0.027 (2)	0.003 (2)	−0.012 (3)
C18C	0.0688 (19)	0.079 (2)	0.090 (2)	0.0084 (17)	0.0129 (16)	−0.0031 (18)
N31C	0.0581 (14)	0.0669 (17)	0.0951 (19)	0.0035 (13)	0.0129 (12)	−0.0012 (14)
C32C	0.0532 (17)	0.079 (2)	0.103 (3)	−0.0008 (16)	0.0171 (15)	0.0027 (19)
C33C	0.0567 (17)	0.072 (2)	0.091 (2)	0.0024 (15)	0.0148 (15)	−0.0005 (17)
C34C	0.0648 (19)	0.074 (2)	0.103 (3)	0.0027 (17)	0.0198 (17)	0.0008 (19)
O34C	0.0680 (13)	0.0825 (17)	0.161 (3)	−0.0021 (12)	0.0334 (15)	0.0075 (16)
C35C	0.063 (2)	0.102 (3)	0.130 (3)	0.011 (2)	0.0280 (19)	0.005 (2)
C36C	0.083 (2)	0.098 (3)	0.116 (3)	0.027 (2)	0.019 (2)	−0.001 (2)
C37C	0.085 (2)	0.073 (2)	0.117 (3)	0.012 (2)	0.008 (2)	0.001 (2)
C373	0.127 (4)	0.083 (3)	0.188 (5)	0.007 (3)	0.017 (3)	0.005 (3)
C38C	0.0645 (19)	0.078 (2)	0.118 (3)	0.0011 (18)	0.0124 (18)	0.005 (2)

Geometric parameters (Å, º)

C1A—C2A	1.376 (4)	C16B—H16B	0.9300
C1A—C6A	1.394 (4)	C17B—C18B	1.377 (4)
C1A—N11A	1.416 (4)	C17B—C172	1.505 (5)
C2A—C3A	1.398 (4)	C172—H17D	0.9600
C2A—H2A	0.9300	C172—H17E	0.9600
C3A—C4A	1.392 (4)	C172—H17F	0.9600
C3A—N31A	1.421 (4)	C18B—H18B	0.9300
C4A—C5A	1.391 (4)	N31B—C32B	1.280 (4)
C4A—C41A	1.511 (4)	C32B—C33B	1.456 (4)
C41A—H41A	0.9600	C32B—H32B	0.9300
C41A—H41B	0.9600	C33B—C38B	1.385 (4)
C41A—H41C	0.9600	C33B—C34B	1.405 (4)
C5A—C6A	1.380 (5)	C34B—O34B	1.344 (4)
C5A—H5A	0.9300	C34B—C35B	1.387 (4)
C6A—H6A	0.9300	O34B—H34B	0.8200
N11A—C12A	1.300 (4)	C35B—C36B	1.377 (5)
C12A—C13A	1.450 (4)	C35B—H35B	0.9300
C12A—H12A	0.9300	C36B—C37B	1.376 (5)
C13A—C18A	1.385 (4)	C36B—H36B	0.9300
C13A—C14A	1.399 (4)	C37B—C38B	1.374 (4)
C14A—O14A	1.358 (4)	C37B—C372	1.523 (5)
C14A—C15A	1.401 (4)	C372—H37A	0.9600
O14A—H14A	0.8200	C372—H37B	0.9600
C15A—C16A	1.387 (5)	C372—H37C	0.9600
C15A—H15A	0.9300	C38B—H38B	0.9300
C16A—C17A	1.380 (5)	C1C—C6C	1.383 (4)
C16A—H16A	0.9300	C1C—C2C	1.386 (4)
C17A—C18A	1.385 (4)	C1C—N11C	1.415 (3)
C17A—C171	1.506 (5)	C2C—C3C	1.406 (4)
C171—H17A	0.9600	C2C—H2C	0.9300
C171—H17B	0.9600	C3C—C4C	1.399 (4)
C171—H17C	0.9600	C3C—N31C	1.410 (4)
C18A—H18A	0.9300	C4C—C5C	1.377 (4)
N31A—C32A	1.274 (4)	C4C—C41C	1.512 (4)
C32A—C33A	1.451 (4)	C41C—H41G	0.9600
C32A—H32A	0.9300	C41C—H41H	0.9600
C33A—C38A	1.386 (4)	C41C—H41I	0.9600
C33A—C34A	1.397 (4)	C5C—C6C	1.391 (4)
C34A—O34A	1.344 (4)	C5C—H5C	0.9300
C34A—C35A	1.386 (4)	C6C—H6C	0.9300
O34A—H34A	0.8200	N11C—C12C	1.281 (3)
C35A—C36A	1.360 (5)	C12C—C13C	1.450 (4)
C35A—H35A	0.9300	C12C—H12C	0.9300
C36A—C37A	1.399 (5)	C13C—C14C	1.399 (4)
C36A—H36A	0.9300	C13C—C18C	1.403 (4)
C37A—C38A	1.386 (4)	C14C—O14C	1.354 (3)
C37A—C371	1.511 (5)	C14C—C15C	1.388 (4)
C38A—H38A	0.9300	O14C—H14C	0.8200
C371—H37G	0.9600	C15C—C16C	1.373 (5)
C371—H37H	0.9600	C15C—H15C	0.9300
C371—H37I	0.9600	C16C—C17C	1.386 (5)
C1B—C2B	1.379 (4)	C16C—H16C	0.9300
C1B—C6B	1.384 (4)	C17C—C18C	1.388 (4)
C1B—N11B	1.432 (3)	C17C—C173	1.505 (4)
C2B—C3B	1.396 (4)	C173—H17G	0.9600
C2B—H2B	0.9300	C173—H17H	0.9600
C3B—C4B	1.395 (4)	C173—H17I	0.9600
C3B—N31B	1.418 (4)	C18C—H18C	0.9300
C4B—C5B	1.386 (4)	N31C—C32C	1.269 (4)
C4B—C41B	1.518 (4)	C32C—C33C	1.448 (4)
C41B—H41D	0.9600	C32C—H32C	0.9300
C41B—H41E	0.9600	C33C—C38C	1.390 (4)
C41B—H41F	0.9600	C33C—C34C	1.411 (4)
C5B—C6B	1.384 (4)	C34C—O34C	1.351 (4)
C5B—H5B	0.9300	C34C—C35C	1.380 (4)
C6B—H6B	0.9300	O34C—H34C	0.8200
N11B—C12B	1.282 (4)	C35C—C36C	1.364 (5)
C12B—C13B	1.454 (4)	C35C—H35C	0.9300
C12B—H12B	0.9300	C36C—C37C	1.391 (5)
C13B—C14B	1.382 (4)	C36C—H36C	0.9300
C13B—C18B	1.401 (4)	C37C—C38C	1.375 (4)
C14B—O14B	1.353 (4)	C37C—C373	1.514 (5)
C14B—C15B	1.391 (4)	C373—H37D	0.9600
O14B—H14B	0.8200	C373—H37E	0.9600
C15B—C16B	1.372 (5)	C373—H37F	0.9600
C15B—H15B	0.9300	C38C—H38C	0.9300
C16B—C17B	1.386 (5)
C2A—C1A—C6A	118.2 (3)	C18B—C17B—C16B	116.3 (3)
C2A—C1A—N11A	116.8 (3)	C18B—C17B—C172	121.8 (4)
C6A—C1A—N11A	125.0 (3)	C16B—C17B—C172	121.9 (3)
C1A—C2A—C3A	121.7 (3)	C17B—C172—H17D	109.5
C1A—C2A—H2A	119.1	C17B—C172—H17E	109.5
C3A—C2A—H2A	119.1	H17D—C172—H17E	109.5
C4A—C3A—C2A	119.9 (3)	C17B—C172—H17F	109.5
C4A—C3A—N31A	116.9 (3)	H17D—C172—H17F	109.5
C2A—C3A—N31A	123.1 (3)	H17E—C172—H17F	109.5
C5A—C4A—C3A	118.1 (3)	C17B—C18B—C13B	122.6 (3)
C5A—C4A—C41A	120.3 (3)	C17B—C18B—H18B	118.7
C3A—C4A—C41A	121.7 (3)	C13B—C18B—H18B	118.7
C4A—C41A—H41A	109.5	C32B—N31B—C3B	122.0 (3)
C4A—C41A—H41B	109.5	N31B—C32B—C33B	122.1 (3)
H41A—C41A—H41B	109.5	N31B—C32B—H32B	119.0
C4A—C41A—H41C	109.5	C33B—C32B—H32B	119.0
H41A—C41A—H41C	109.5	C38B—C33B—C34B	118.3 (3)
H41B—C41A—H41C	109.5	C38B—C33B—C32B	121.0 (3)
C6A—C5A—C4A	121.6 (3)	C34B—C33B—C32B	120.7 (3)
C6A—C5A—H5A	119.2	O34B—C34B—C35B	118.8 (3)
C4A—C5A—H5A	119.2	O34B—C34B—C33B	121.6 (3)
C5A—C6A—C1A	120.4 (3)	C35B—C34B—C33B	119.6 (3)
C5A—C6A—H6A	119.8	C34B—O34B—H34B	109.5
C1A—C6A—H6A	119.8	C36B—C35B—C34B	119.5 (3)
C12A—N11A—C1A	121.4 (3)	C36B—C35B—H35B	120.2
N11A—C12A—C13A	121.7 (3)	C34B—C35B—H35B	120.2
N11A—C12A—H12A	119.1	C37B—C36B—C35B	122.3 (3)
C13A—C12A—H12A	119.1	C37B—C36B—H36B	118.8
C18A—C13A—C14A	119.2 (3)	C35B—C36B—H36B	118.8
C18A—C13A—C12A	119.7 (3)	C38B—C37B—C36B	117.4 (3)
C14A—C13A—C12A	121.0 (3)	C38B—C37B—C372	121.4 (4)
O14A—C14A—C13A	122.5 (3)	C36B—C37B—C372	121.0 (3)
O14A—C14A—C15A	118.0 (3)	C37B—C372—H37A	109.5
C13A—C14A—C15A	119.6 (3)	C37B—C372—H37B	109.5
C14A—O14A—H14A	109.5	H37A—C372—H37B	109.5
C16A—C15A—C14A	118.9 (4)	C37B—C372—H37C	109.5
C16A—C15A—H15A	120.5	H37A—C372—H37C	109.5
C14A—C15A—H15A	120.5	H37B—C372—H37C	109.5
C17A—C16A—C15A	122.5 (3)	C37B—C38B—C33B	122.8 (3)
C17A—C16A—H16A	118.7	C37B—C38B—H38B	118.6
C15A—C16A—H16A	118.7	C33B—C38B—H38B	118.6
C16A—C17A—C18A	117.5 (3)	C6C—C1C—C2C	118.9 (3)
C16A—C17A—C171	121.5 (4)	C6C—C1C—N11C	125.8 (3)
C18A—C17A—C171	121.0 (4)	C2C—C1C—N11C	115.3 (3)
C17A—C171—H17A	109.5	C1C—C2C—C3C	121.5 (3)
C17A—C171—H17B	109.5	C1C—C2C—H2C	119.3
H17A—C171—H17B	109.5	C3C—C2C—H2C	119.3
C17A—C171—H17C	109.5	C4C—C3C—C2C	119.4 (3)
H17A—C171—H17C	109.5	C4C—C3C—N31C	117.6 (3)
H17B—C171—H17C	109.5	C2C—C3C—N31C	123.0 (3)
C13A—C18A—C17A	122.3 (3)	C5C—C4C—C3C	118.0 (3)
C13A—C18A—H18A	118.9	C5C—C4C—C41C	120.6 (3)
C17A—C18A—H18A	118.9	C3C—C4C—C41C	121.4 (3)
C32A—N31A—C3A	122.9 (3)	C4C—C41C—H41G	109.5
N31A—C32A—C33A	122.7 (3)	C4C—C41C—H41H	109.5
N31A—C32A—H32A	118.6	H41G—C41C—H41H	109.5
C33A—C32A—H32A	118.6	C4C—C41C—H41I	109.5
C38A—C33A—C34A	118.2 (3)	H41G—C41C—H41I	109.5
C38A—C33A—C32A	120.4 (3)	H41H—C41C—H41I	109.5
C34A—C33A—C32A	121.4 (3)	C4C—C5C—C6C	122.8 (3)
O34A—C34A—C35A	120.2 (3)	C4C—C5C—H5C	118.6
O34A—C34A—C33A	120.9 (3)	C6C—C5C—H5C	118.6
C35A—C34A—C33A	118.8 (3)	C1C—C6C—C5C	119.4 (3)
C34A—O34A—H34A	109.5	C1C—C6C—H6C	120.3
C36A—C35A—C34A	121.9 (3)	C5C—C6C—H6C	120.3
C36A—C35A—H35A	119.0	C12C—N11C—C1C	122.0 (3)
C34A—C35A—H35A	119.0	N11C—C12C—C13C	121.6 (3)
C35A—C36A—C37A	120.8 (3)	N11C—C12C—H12C	119.2
C35A—C36A—H36A	119.6	C13C—C12C—H12C	119.2
C37A—C36A—H36A	119.6	C14C—C13C—C18C	118.7 (3)
C38A—C37A—C36A	116.8 (3)	C14C—C13C—C12C	121.5 (3)
C38A—C37A—C371	122.8 (3)	C18C—C13C—C12C	119.8 (3)
C36A—C37A—C371	120.4 (3)	O14C—C14C—C15C	118.9 (3)
C37A—C38A—C33A	123.4 (3)	O14C—C14C—C13C	121.7 (3)
C37A—C38A—H38A	118.3	C15C—C14C—C13C	119.3 (3)
C33A—C38A—H38A	118.3	C14C—O14C—H14C	109.5
C37A—C371—H37G	109.5	C16C—C15C—C14C	120.2 (4)
C37A—C371—H37H	109.5	C16C—C15C—H15C	119.9
H37G—C371—H37H	109.5	C14C—C15C—H15C	119.9
C37A—C371—H37I	109.5	C15C—C16C—C17C	122.5 (3)
H37G—C371—H37I	109.5	C15C—C16C—H16C	118.7
H37H—C371—H37I	109.5	C17C—C16C—H16C	118.7
C2B—C1B—C6B	118.7 (3)	C16C—C17C—C18C	116.9 (3)
C2B—C1B—N11B	115.3 (3)	C16C—C17C—C173	121.9 (3)
C6B—C1B—N11B	126.0 (3)	C18C—C17C—C173	121.2 (4)
C1B—C2B—C3B	121.6 (3)	C17C—C173—H17G	109.5
C1B—C2B—H2B	119.2	C17C—C173—H17H	109.5
C3B—C2B—H2B	119.2	H17G—C173—H17H	109.5
C4B—C3B—C2B	119.4 (3)	C17C—C173—H17I	109.5
C4B—C3B—N31B	116.9 (3)	H17G—C173—H17I	109.5
C2B—C3B—N31B	123.6 (3)	H17H—C173—H17I	109.5
C5B—C4B—C3B	118.4 (3)	C17C—C18C—C13C	122.3 (3)
C5B—C4B—C41B	120.9 (3)	C17C—C18C—H18C	118.8
C3B—C4B—C41B	120.7 (3)	C13C—C18C—H18C	118.8
C4B—C41B—H41D	109.5	C32C—N31C—C3C	123.5 (3)
C4B—C41B—H41E	109.5	N31C—C32C—C33C	123.0 (3)
H41D—C41B—H41E	109.5	N31C—C32C—H32C	118.5
C4B—C41B—H41F	109.5	C33C—C32C—H32C	118.5
H41D—C41B—H41F	109.5	C38C—C33C—C34C	117.7 (3)
H41E—C41B—H41F	109.5	C38C—C33C—C32C	121.2 (3)
C6B—C5B—C4B	121.5 (3)	C34C—C33C—C32C	121.1 (3)
C6B—C5B—H5B	119.2	O34C—C34C—C35C	119.7 (3)
C4B—C5B—H5B	119.2	O34C—C34C—C33C	121.1 (3)
C1B—C6B—C5B	120.2 (3)	C35C—C34C—C33C	119.2 (3)
C1B—C6B—H6B	119.9	C34C—O34C—H34C	109.5
C5B—C6B—H6B	119.9	C36C—C35C—C34C	120.6 (3)
C12B—N11B—C1B	121.8 (3)	C36C—C35C—H35C	119.7
N11B—C12B—C13B	120.9 (3)	C34C—C35C—H35C	119.7
N11B—C12B—H12B	119.5	C35C—C36C—C37C	122.4 (3)
C13B—C12B—H12B	119.5	C35C—C36C—H36C	118.8
C14B—C13B—C18B	119.2 (3)	C37C—C36C—H36C	118.8
C14B—C13B—C12B	121.8 (3)	C38C—C37C—C36C	116.2 (3)
C18B—C13B—C12B	119.0 (3)	C38C—C37C—C373	122.6 (4)
O14B—C14B—C13B	122.1 (3)	C36C—C37C—C373	121.2 (3)
O14B—C14B—C15B	118.8 (3)	C37C—C373—H37D	109.5
C13B—C14B—C15B	119.1 (3)	C37C—C373—H37E	109.5
C14B—O14B—H14B	109.5	H37D—C373—H37E	109.5
C16B—C15B—C14B	120.0 (4)	C37C—C373—H37F	109.5
C16B—C15B—H15B	120.0	H37D—C373—H37F	109.5
C14B—C15B—H15B	120.0	H37E—C373—H37F	109.5
C15B—C16B—C17B	122.8 (3)	C37C—C38C—C33C	123.8 (3)
C15B—C16B—H16B	118.6	C37C—C38C—H38C	118.1
C17B—C16B—H16B	118.6	C33C—C38C—H38C	118.1
C6A—C1A—C2A—C3A	−1.4 (5)	C15B—C16B—C17B—C18B	−0.2 (6)
N11A—C1A—C2A—C3A	179.7 (3)	C15B—C16B—C17B—C172	−179.6 (4)
C1A—C2A—C3A—C4A	0.0 (5)	C16B—C17B—C18B—C13B	1.2 (5)
C1A—C2A—C3A—N31A	−179.0 (3)	C172—C17B—C18B—C13B	−179.4 (3)
C2A—C3A—C4A—C5A	1.4 (5)	C14B—C13B—C18B—C17B	−1.3 (5)
N31A—C3A—C4A—C5A	−179.5 (3)	C12B—C13B—C18B—C17B	177.0 (3)
C2A—C3A—C4A—C41A	−178.9 (3)	C4B—C3B—N31B—C32B	−162.3 (3)
N31A—C3A—C4A—C41A	0.1 (5)	C2B—C3B—N31B—C32B	19.8 (5)
C3A—C4A—C5A—C6A	−1.4 (6)	C3B—N31B—C32B—C33B	177.9 (3)
C41A—C4A—C5A—C6A	178.9 (3)	N31B—C32B—C33B—C38B	176.0 (3)
C4A—C5A—C6A—C1A	0.0 (6)	N31B—C32B—C33B—C34B	−3.7 (5)
C2A—C1A—C6A—C5A	1.4 (5)	C38B—C33B—C34B—O34B	179.6 (3)
N11A—C1A—C6A—C5A	−179.8 (3)	C32B—C33B—C34B—O34B	−0.7 (5)
C2A—C1A—N11A—C12A	−158.5 (3)	C38B—C33B—C34B—C35B	−0.1 (5)
C6A—C1A—N11A—C12A	22.6 (5)	C32B—C33B—C34B—C35B	179.7 (3)
C1A—N11A—C12A—C13A	−178.8 (3)	O34B—C34B—C35B—C36B	−179.6 (4)
N11A—C12A—C13A—C18A	−180.0 (3)	C33B—C34B—C35B—C36B	0.0 (6)
N11A—C12A—C13A—C14A	−2.1 (5)	C34B—C35B—C36B—C37B	0.9 (6)
C18A—C13A—C14A—O14A	179.8 (3)	C35B—C36B—C37B—C38B	−1.7 (6)
C12A—C13A—C14A—O14A	1.9 (5)	C35B—C36B—C37B—C372	−177.9 (4)
C18A—C13A—C14A—C15A	−1.4 (5)	C36B—C37B—C38B—C33B	1.7 (6)
C12A—C13A—C14A—C15A	−179.3 (3)	C372—C37B—C38B—C33B	177.9 (4)
O14A—C14A—C15A—C16A	−179.5 (3)	C34B—C33B—C38B—C37B	−0.8 (5)
C13A—C14A—C15A—C16A	1.6 (5)	C32B—C33B—C38B—C37B	179.5 (3)
C14A—C15A—C16A—C17A	−1.3 (6)	C6C—C1C—C2C—C3C	−0.7 (5)
C15A—C16A—C17A—C18A	0.6 (6)	N11C—C1C—C2C—C3C	179.4 (3)
C15A—C16A—C17A—C171	−179.3 (4)	C1C—C2C—C3C—C4C	0.7 (5)
C14A—C13A—C18A—C17A	0.7 (5)	C1C—C2C—C3C—N31C	−177.1 (3)
C12A—C13A—C18A—C17A	178.6 (3)	C2C—C3C—C4C—C5C	−0.4 (5)
C16A—C17A—C18A—C13A	−0.3 (5)	N31C—C3C—C4C—C5C	177.5 (3)
C171—C17A—C18A—C13A	179.6 (3)	C2C—C3C—C4C—C41C	179.5 (3)
C4A—C3A—N31A—C32A	170.3 (3)	N31C—C3C—C4C—C41C	−2.6 (5)
C2A—C3A—N31A—C32A	−10.7 (5)	C3C—C4C—C5C—C6C	0.3 (5)
C3A—N31A—C32A—C33A	177.9 (3)	C41C—C4C—C5C—C6C	−179.6 (3)
N31A—C32A—C33A—C38A	−177.7 (3)	C2C—C1C—C6C—C5C	0.6 (5)
N31A—C32A—C33A—C34A	1.1 (5)	N11C—C1C—C6C—C5C	−179.5 (3)
C38A—C33A—C34A—O34A	179.4 (3)	C4C—C5C—C6C—C1C	−0.3 (6)
C32A—C33A—C34A—O34A	0.6 (5)	C6C—C1C—N11C—C12C	15.9 (5)
C38A—C33A—C34A—C35A	−2.7 (5)	C2C—C1C—N11C—C12C	−164.2 (3)
C32A—C33A—C34A—C35A	178.5 (3)	C1C—N11C—C12C—C13C	−179.4 (3)
O34A—C34A—C35A—C36A	−179.1 (4)	N11C—C12C—C13C—C14C	−1.1 (5)
C33A—C34A—C35A—C36A	3.0 (6)	N11C—C12C—C13C—C18C	179.3 (3)
C34A—C35A—C36A—C37A	−1.9 (6)	C18C—C13C—C14C—O14C	179.9 (3)
C35A—C36A—C37A—C38A	0.6 (6)	C12C—C13C—C14C—O14C	0.3 (5)
C35A—C36A—C37A—C371	179.6 (4)	C18C—C13C—C14C—C15C	−0.9 (5)
C36A—C37A—C38A—C33A	−0.4 (5)	C12C—C13C—C14C—C15C	179.5 (3)
C371—C37A—C38A—C33A	−179.4 (3)	O14C—C14C—C15C—C16C	−179.3 (3)
C34A—C33A—C38A—C37A	1.5 (5)	C13C—C14C—C15C—C16C	1.5 (5)
C32A—C33A—C38A—C37A	−179.7 (3)	C14C—C15C—C16C—C17C	−1.1 (6)
C6B—C1B—C2B—C3B	−1.9 (5)	C15C—C16C—C17C—C18C	0.2 (5)
N11B—C1B—C2B—C3B	179.3 (3)	C15C—C16C—C17C—C173	−178.9 (3)
C1B—C2B—C3B—C4B	5.0 (5)	C16C—C17C—C18C—C13C	0.3 (5)
C1B—C2B—C3B—N31B	−177.1 (3)	C173—C17C—C18C—C13C	179.5 (3)
C2B—C3B—C4B—C5B	−5.4 (5)	C14C—C13C—C18C—C17C	0.0 (5)
N31B—C3B—C4B—C5B	176.6 (3)	C12C—C13C—C18C—C17C	179.6 (3)
C2B—C3B—C4B—C41B	175.2 (3)	C4C—C3C—N31C—C32C	170.4 (3)
N31B—C3B—C4B—C41B	−2.8 (5)	C2C—C3C—N31C—C32C	−11.8 (5)
C3B—C4B—C5B—C6B	2.9 (5)	C3C—N31C—C32C—C33C	176.5 (3)
C41B—C4B—C5B—C6B	−177.7 (3)	N31C—C32C—C33C—C38C	−176.4 (3)
C2B—C1B—C6B—C5B	−0.7 (5)	N31C—C32C—C33C—C34C	2.2 (5)
N11B—C1B—C6B—C5B	177.9 (3)	C38C—C33C—C34C—O34C	179.1 (3)
C4B—C5B—C6B—C1B	0.2 (5)	C32C—C33C—C34C—O34C	0.5 (5)
C2B—C1B—N11B—C12B	−169.6 (3)	C38C—C33C—C34C—C35C	0.0 (5)
C6B—C1B—N11B—C12B	11.7 (5)	C32C—C33C—C34C—C35C	−178.6 (3)
C1B—N11B—C12B—C13B	178.4 (3)	O34C—C34C—C35C—C36C	−179.1 (4)
N11B—C12B—C13B—C14B	−2.4 (5)	C33C—C34C—C35C—C36C	0.1 (6)
N11B—C12B—C13B—C18B	179.3 (3)	C34C—C35C—C36C—C37C	0.4 (7)
C18B—C13B—C14B—O14B	−179.4 (3)	C35C—C36C—C37C—C38C	−0.9 (6)
C12B—C13B—C14B—O14B	2.3 (5)	C35C—C36C—C37C—C373	179.4 (4)
C18B—C13B—C14B—C15B	0.3 (5)	C36C—C37C—C38C—C33C	1.0 (6)
C12B—C13B—C14B—C15B	−178.0 (3)	C373—C37C—C38C—C33C	−179.3 (4)
O14B—C14B—C15B—C16B	−179.6 (4)	C34C—C33C—C38C—C37C	−0.6 (6)
C13B—C14B—C15B—C16B	0.7 (6)	C32C—C33C—C38C—C37C	178.0 (4)
C14B—C15B—C16B—C17B	−0.8 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C18A—H18A···O14B^i	0.93	2.60	3.531 (4)	175
C36A—H36A···O34B	0.93	2.63	3.536 (5)	164
C18B—H18B···O14A^ii	0.93	2.49	3.377 (4)	160
C36B—H36B···O34A^iii	0.93	2.59	3.496 (4)	167
C173—H17G···O14A^ii	0.96	2.68	3.603 (5)	162
C18C—H18C···O14C^iv	0.93	2.66	3.564 (4)	165
C36C—H36C···O34C^v	0.93	2.61	3.512 (4)	163

Symmetry codes: (i) x+1, y+1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) −x, y+1/2, −z+3/2; (v) −x+1, y−1/2, −z+3/2.

(3)

Crystal data

C23H22N2O2	F(000) = 1520
Mr = 358.42	Dx = 1.307 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54178 Å
a = 9.464 (2) Å	Cell parameters from 3751 reflections
b = 20.640 (3) Å	θ = 4–55°
c = 19.219 (3) Å	µ = 0.67 mm^−1
β = 103.93 (2)°	T = 130 K
V = 3643.8 (11) Å^3	Prism, red
Z = 8	0.2 × 0.15 × 0.1 mm

Data collection

SuperNova, Single source at offset), Atlas diffractometer	12478 independent reflections
Radiation source: SuperNova (Cu) X-ray Source	9327 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.064
Detector resolution: 10.5357 pixels mm^-1	θmax = 74.4°, θmin = 2.4°
ω–scan	h = −11→11
Absorption correction: multi-scan CrysAlis PRO, Oxford Diffraction Ltd., Version 1.171.34.43 (release 21-10-2010 CrysAlis171 .NET) (compiled Oct 21 2010,17:48:23) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −25→25
Tmin = 0.920, Tmax = 1.000	l = −21→23
27193 measured reflections

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.063	w = 1/[σ^2(Fo^2) + (0.0899P)^2 + 0.6139P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.188	(Δ/σ)max < 0.001
S = 1.02	Δρmax = 0.31 e Å^−3
12478 reflections	Δρmin = −0.26 e Å^−3
993 parameters	Absolute structure: Classical Flack method preferred over Parsons because s.u. lower.
1 restraint	Absolute structure parameter: 0.5 (4)

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C37A	0.7537 (6)	0.5563 (3)	0.1790 (3)	0.0391 (12)
C1A	0.4168 (7)	0.8896 (3)	0.0420 (3)	0.0322 (12)
C2A	0.4955 (6)	0.8321 (3)	0.0584 (3)	0.0304 (11)
H2A	0.4979	0.8111	0.1026	0.037*
C3A	0.5706 (6)	0.8046 (3)	0.0117 (3)	0.0306 (11)
C4A	0.5745 (7)	0.8362 (3)	−0.0525 (3)	0.0328 (12)
C41A	0.6556 (7)	0.8069 (3)	−0.1039 (3)	0.0356 (12)
H41A	0.6588	0.8382	−0.1418	0.053*
H41B	0.6053	0.7676	−0.1253	0.053*
H41C	0.7550	0.7960	−0.0779	0.053*
C5A	0.4975 (7)	0.8940 (3)	−0.0676 (3)	0.0330 (12)
H5A	0.4989	0.9158	−0.1109	0.040*
C6A	0.4188 (7)	0.9213 (3)	−0.0229 (3)	0.0331 (12)
H6A	0.3671	0.9607	−0.0357	0.040*
N11A	0.3415 (6)	0.9108 (2)	0.0924 (3)	0.0326 (10)
C12A	0.2730 (7)	0.9649 (3)	0.0856 (3)	0.0320 (11)
H12A	0.2760	0.9923	0.0463	0.038*
C13A	0.1913 (6)	0.9851 (3)	0.1365 (3)	0.0305 (11)
C14A	0.1809 (7)	0.9467 (3)	0.1958 (3)	0.0326 (12)
O14A	0.2459 (5)	0.8877 (2)	0.2076 (2)	0.0388 (10)
H14A	0.3007	0.8824	0.1796	0.047*
C15A	0.1009 (7)	0.9686 (3)	0.2432 (3)	0.0350 (12)
H15A	0.0923	0.9424	0.2826	0.042*
C16A	0.0345 (7)	1.0281 (3)	0.2330 (3)	0.0374 (13)
H16A	−0.0191	1.0425	0.2660	0.045*
C17A	0.0435 (6)	1.0686 (3)	0.1750 (3)	0.0323 (11)
C171	−0.0290 (7)	1.1335 (3)	0.1656 (3)	0.0393 (13)
H17A	0.0145	1.1604	0.1343	0.059*
H17B	−0.0158	1.1546	0.2124	0.059*
H17C	−0.1332	1.1281	0.1440	0.059*
C18A	0.1212 (6)	1.0455 (2)	0.1277 (3)	0.0323 (12)
H18A	0.1273	1.0715	0.0877	0.039*
N31A	0.6501 (5)	0.7459 (2)	0.0283 (2)	0.0318 (10)
C32A	0.6155 (6)	0.7045 (2)	0.0711 (3)	0.0346 (10)
H32A	0.5307	0.7121	0.0881	0.042*
C33A	0.7001 (6)	0.6468 (3)	0.0945 (3)	0.0354 (11)
C34A	0.8186 (6)	0.6289 (3)	0.0655 (3)	0.0374 (12)
O34A	0.8540 (4)	0.6636 (2)	0.0121 (2)	0.0457 (9)
H34A	0.7947	0.6942	0.0001	0.055*
C35A	0.9005 (6)	0.5744 (3)	0.0925 (3)	0.0426 (12)
H35A	0.9782	0.5611	0.0724	0.051*
C36A	0.8692 (6)	0.5397 (3)	0.1485 (3)	0.0404 (13)
H36A	0.9279	0.5034	0.1669	0.048*
C371	0.7246 (7)	0.5186 (3)	0.2408 (3)	0.0470 (13)
H37A	0.6353	0.5346	0.2521	0.070*
H37B	0.8065	0.5239	0.2827	0.070*
H37C	0.7131	0.4726	0.2279	0.070*
C38A	0.6712 (6)	0.6097 (2)	0.1507 (3)	0.0362 (11)
H38A	0.5917	0.6217	0.1701	0.043*
C1B	−0.0735 (7)	0.8851 (3)	0.0477 (3)	0.0318 (12)
C2B	−0.0007 (6)	0.8264 (3)	0.0634 (3)	0.0302 (11)
H2B	−0.0080	0.8036	0.1054	0.036*
C3B	0.0826 (6)	0.7999 (2)	0.0197 (3)	0.0303 (11)
C4B	0.0885 (6)	0.8308 (3)	−0.0448 (3)	0.0309 (11)
C41B	0.1664 (7)	0.8012 (3)	−0.0968 (3)	0.0333 (12)
H41D	0.1708	0.8327	−0.1344	0.050*
H41E	0.1137	0.7625	−0.1186	0.050*
H41F	0.2654	0.7891	−0.0713	0.050*
C5B	0.0137 (7)	0.8896 (3)	−0.0599 (3)	0.0320 (12)
H5B	0.0174	0.9117	−0.1028	0.038*
C6B	−0.0648 (7)	0.9171 (3)	−0.0159 (3)	0.0339 (12)
H6B	−0.1128	0.9573	−0.0284	0.041*
N11B	−0.1541 (6)	0.9060 (2)	0.0963 (2)	0.0311 (10)
C12B	−0.2146 (6)	0.9619 (3)	0.0909 (3)	0.0304 (11)
H12B	−0.2019	0.9905	0.0542	0.036*
C13B	−0.3017 (6)	0.9828 (3)	0.1392 (3)	0.0294 (11)
C14B	−0.3169 (7)	0.9455 (2)	0.1983 (3)	0.0315 (12)
O14B	−0.2492 (5)	0.8873 (2)	0.2127 (2)	0.0385 (10)
H14B	−0.1983	0.8802	0.1832	0.046*
C15B	−0.4026 (7)	0.9677 (3)	0.2427 (3)	0.0320 (11)
H15B	−0.4135	0.9422	0.2822	0.038*
C16B	−0.4719 (7)	1.0271 (3)	0.2294 (3)	0.0345 (12)
H16B	−0.5289	1.0421	0.2607	0.041*
C17B	−0.4602 (6)	1.0657 (3)	0.1707 (3)	0.0297 (10)
C172	−0.5354 (7)	1.1300 (3)	0.1579 (3)	0.0377 (12)
H17D	−0.4903	1.1564	0.1267	0.057*
H17E	−0.5264	1.1523	0.2038	0.057*
H17F	−0.6385	1.1234	0.1348	0.057*
C18B	−0.3742 (6)	1.0429 (2)	0.1273 (3)	0.0300 (11)
H18B	−0.3636	1.0687	0.0879	0.036*
N31B	0.1581 (6)	0.7407 (2)	0.0363 (2)	0.0319 (10)
C32B	0.1917 (5)	0.7200 (2)	0.1013 (3)	0.0330 (10)
H32B	0.1780	0.7479	0.1384	0.040*
C33B	0.2498 (5)	0.6554 (2)	0.1201 (3)	0.0326 (10)
C34B	0.2835 (6)	0.6144 (3)	0.0678 (3)	0.0351 (12)
O34B	0.2728 (5)	0.63493 (19)	−0.00018 (19)	0.0452 (9)
H34B	0.2310	0.6711	−0.0062	0.054*
C35B	0.3316 (6)	0.5514 (3)	0.0866 (3)	0.0377 (11)
H35B	0.3589	0.5240	0.0523	0.045*
C36B	0.3393 (6)	0.5290 (3)	0.1551 (3)	0.0361 (12)
H36B	0.3701	0.4857	0.1668	0.043*
C37B	0.3032 (6)	0.5681 (2)	0.2080 (3)	0.0346 (10)
C372	0.3104 (6)	0.5407 (3)	0.2808 (3)	0.0422 (12)
H37D	0.2978	0.5756	0.3133	0.063*
H37E	0.4052	0.5200	0.2991	0.063*
H37F	0.2329	0.5085	0.2776	0.063*
C38B	0.2625 (5)	0.6314 (2)	0.1893 (3)	0.0326 (10)
H38B	0.2425	0.6595	0.2249	0.039*
C1C	0.8225 (6)	0.4044 (3)	0.4525 (3)	0.0293 (11)
C2C	0.7459 (7)	0.4626 (3)	0.4372 (3)	0.0323 (12)
H2C	0.7443	0.4843	0.3934	0.039*
C3C	0.6717 (6)	0.4895 (3)	0.4846 (3)	0.0319 (12)
C4C	0.6681 (6)	0.4575 (3)	0.5486 (3)	0.0308 (11)
C41C	0.5891 (7)	0.4847 (3)	0.6003 (3)	0.0379 (13)
H41G	0.6102	0.4585	0.6441	0.057*
H41H	0.4842	0.4842	0.5787	0.057*
H41I	0.6211	0.5294	0.6122	0.057*
C5C	0.7424 (7)	0.3987 (3)	0.5628 (3)	0.0338 (12)
H5C	0.7403	0.3759	0.6055	0.041*
C6C	0.8189 (7)	0.3727 (3)	0.5165 (3)	0.0351 (12)
H6C	0.8695	0.3329	0.5282	0.042*
N11C	0.9014 (5)	0.3842 (2)	0.4024 (2)	0.0313 (10)
C12C	0.9602 (6)	0.3276 (3)	0.4057 (3)	0.0323 (12)
H12C	0.9450	0.2980	0.4410	0.039*
C13C	1.0482 (7)	0.3075 (3)	0.3578 (3)	0.0324 (12)
C14C	1.0693 (7)	0.3474 (3)	0.3017 (3)	0.0330 (12)
O14C	1.0048 (5)	0.4064 (2)	0.2889 (2)	0.0410 (10)
H14C	0.9708	0.4170	0.3238	0.049*
C15C	1.1543 (7)	0.3252 (3)	0.2574 (3)	0.0375 (13)
H15C	1.1671	0.3514	0.2187	0.045*
C16C	1.2211 (7)	0.2650 (3)	0.2689 (3)	0.0355 (12)
H16C	1.2796	0.2508	0.2381	0.043*
C17C	1.2043 (7)	0.2249 (3)	0.3246 (3)	0.0360 (12)
C173	1.2786 (8)	0.1591 (3)	0.3383 (4)	0.0452 (15)
H17G	1.2870	0.1463	0.3882	0.068*
H17H	1.3760	0.1618	0.3291	0.068*
H17I	1.2208	0.1268	0.3063	0.068*
N31C	0.5923 (6)	0.5483 (2)	0.4686 (3)	0.0344 (10)
C32C	0.6270 (6)	0.5894 (2)	0.4257 (3)	0.0358 (11)
H32C	0.7124	0.5821	0.4090	0.043*
C33C	0.5407 (6)	0.6468 (2)	0.4018 (3)	0.0340 (11)
C34C	0.4222 (6)	0.6639 (3)	0.4295 (3)	0.0365 (12)
O34C	0.3850 (5)	0.62941 (19)	0.4820 (2)	0.0447 (9)
H34C	0.4388	0.5966	0.4915	0.054*
C35C	0.3387 (6)	0.7179 (3)	0.4018 (3)	0.0417 (12)
H35C	0.2591	0.7306	0.4208	0.050*
C36C	0.3727 (7)	0.7534 (3)	0.3460 (3)	0.0406 (13)
H36C	0.3139	0.7896	0.3272	0.049*
C37C	0.4888 (6)	0.7376 (3)	0.3173 (3)	0.0388 (11)
C373	0.5218 (7)	0.7748 (3)	0.2554 (3)	0.0450 (12)
H37G	0.4631	0.7575	0.2102	0.067*
H37H	0.6253	0.7703	0.2564	0.067*
H37I	0.4984	0.8207	0.2596	0.067*
C38C	0.5725 (6)	0.6841 (2)	0.3462 (3)	0.0369 (11)
H38C	0.6537	0.6725	0.3278	0.044*
C1D	0.3339 (6)	0.3945 (2)	0.4605 (3)	0.0286 (11)
C2D	0.2593 (7)	0.4524 (3)	0.4441 (3)	0.0323 (12)
H2D	0.2652	0.4750	0.4018	0.039*
C3D	0.1757 (6)	0.4785 (3)	0.4880 (3)	0.0302 (11)
C4D	0.1731 (6)	0.4482 (3)	0.5531 (3)	0.0306 (11)
C41D	0.0916 (7)	0.4765 (3)	0.6037 (3)	0.0364 (12)
H41J	0.0998	0.4475	0.6449	0.055*
H41K	−0.0112	0.4815	0.5790	0.055*
H41L	0.1327	0.5189	0.6204	0.055*
C5D	0.2490 (7)	0.3901 (3)	0.5691 (3)	0.0317 (11)
H5D	0.2464	0.3682	0.6123	0.038*
C6D	0.3283 (7)	0.3631 (3)	0.5244 (3)	0.0335 (12)
H6D	0.3787	0.3234	0.5371	0.040*
N11D	0.4149 (5)	0.3742 (2)	0.4111 (2)	0.0307 (10)
C12D	0.4816 (6)	0.3193 (3)	0.4168 (3)	0.0319 (11)
H12D	0.4775	0.2915	0.4557	0.038*
C13D	0.5626 (6)	0.2987 (3)	0.3656 (3)	0.0307 (11)
C14D	0.5698 (6)	0.3375 (3)	0.3059 (3)	0.0307 (11)
O14D	0.5017 (5)	0.39576 (19)	0.2934 (2)	0.0373 (9)
H14D	0.4752	0.4076	0.3301	0.045*
C15D	0.6463 (7)	0.3151 (3)	0.2580 (3)	0.0369 (13)
H15D	0.6520	0.3411	0.2180	0.044*
C16D	0.7149 (7)	0.2553 (3)	0.2675 (3)	0.0344 (12)
H16D	0.7674	0.2411	0.2340	0.041*
C17D	0.7082 (7)	0.2155 (3)	0.3255 (3)	0.0367 (12)
C174	0.7795 (7)	0.1494 (3)	0.3351 (3)	0.0417 (14)
H17J	0.8823	0.1535	0.3344	0.063*
H17K	0.7302	0.1208	0.2961	0.063*
H17L	0.7722	0.1310	0.3812	0.063*
C18C	1.1177 (7)	0.2470 (3)	0.3683 (3)	0.0332 (12)
H18C	1.1049	0.2204	0.4067	0.040*
N31D	0.1003 (6)	0.5382 (2)	0.4713 (3)	0.0346 (10)
C32D	0.0662 (6)	0.5585 (2)	0.4060 (3)	0.0338 (10)
H32D	0.0798	0.5308	0.3687	0.041*
C33D	0.0068 (5)	0.6235 (3)	0.3885 (3)	0.0325 (10)
C34D	−0.0291 (6)	0.6637 (3)	0.4400 (3)	0.0346 (12)
O34D	−0.0205 (5)	0.6435 (2)	0.50731 (19)	0.0452 (9)
H34D	0.0294	0.6094	0.5151	0.054*
C35D	−0.0770 (6)	0.7271 (3)	0.4209 (3)	0.0385 (11)
H35D	−0.1054	0.7545	0.4549	0.046*
C36D	−0.0829 (6)	0.7498 (3)	0.3523 (3)	0.0369 (12)
H36D	−0.1108	0.7935	0.3409	0.044*
C37D	−0.0493 (6)	0.7108 (3)	0.2998 (3)	0.0362 (11)
C374	−0.0547 (6)	0.7378 (3)	0.2262 (3)	0.0427 (12)
H37J	−0.1523	0.7548	0.2053	0.064*
H37K	−0.0322	0.7033	0.1955	0.064*
H37L	0.0170	0.7727	0.2301	0.064*
C38D	−0.0073 (5)	0.6471 (2)	0.3181 (3)	0.0346 (10)
H38D	0.0123	0.6190	0.2825	0.042*
C18D	0.6336 (7)	0.2383 (3)	0.3741 (3)	0.0334 (12)
H18D	0.6301	0.2123	0.4145	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C37A	0.040 (3)	0.026 (2)	0.048 (3)	0.003 (2)	0.003 (2)	0.001 (2)
C1A	0.036 (3)	0.025 (2)	0.035 (3)	−0.006 (2)	0.008 (2)	−0.003 (2)
C2A	0.031 (3)	0.028 (2)	0.033 (3)	−0.001 (2)	0.007 (2)	0.001 (2)
C3A	0.030 (3)	0.023 (2)	0.039 (3)	−0.004 (2)	0.008 (2)	−0.001 (2)
C4A	0.034 (3)	0.029 (3)	0.034 (3)	−0.007 (2)	0.005 (2)	−0.006 (2)
C41A	0.040 (3)	0.034 (3)	0.033 (3)	−0.008 (2)	0.010 (2)	−0.004 (2)
C5A	0.039 (3)	0.025 (2)	0.034 (3)	−0.006 (2)	0.008 (2)	−0.001 (2)
C6A	0.038 (3)	0.022 (2)	0.038 (3)	−0.002 (2)	0.009 (2)	0.001 (2)
N11A	0.036 (2)	0.027 (2)	0.035 (2)	−0.0001 (18)	0.0085 (19)	−0.0033 (18)
C12A	0.041 (3)	0.024 (2)	0.031 (2)	−0.002 (2)	0.009 (2)	0.000 (2)
C13A	0.030 (3)	0.028 (3)	0.032 (3)	−0.001 (2)	0.007 (2)	−0.004 (2)
C14A	0.036 (3)	0.023 (2)	0.035 (3)	0.002 (2)	0.002 (2)	0.002 (2)
O14A	0.044 (2)	0.033 (2)	0.041 (2)	0.0098 (17)	0.0137 (18)	0.0071 (17)
C15A	0.036 (3)	0.037 (3)	0.030 (3)	0.001 (2)	0.006 (2)	0.002 (2)
C16A	0.039 (3)	0.033 (3)	0.039 (3)	0.004 (2)	0.007 (2)	−0.003 (2)
C17A	0.031 (3)	0.027 (3)	0.037 (3)	0.001 (2)	0.006 (2)	−0.001 (2)
C171	0.040 (3)	0.031 (3)	0.045 (3)	0.006 (2)	0.008 (2)	−0.003 (2)
C18A	0.037 (3)	0.019 (2)	0.039 (3)	−0.003 (2)	0.004 (2)	−0.001 (2)
N31A	0.036 (2)	0.028 (2)	0.032 (2)	0.0011 (18)	0.0096 (18)	0.0008 (18)
C32A	0.037 (3)	0.031 (2)	0.036 (2)	0.0025 (19)	0.010 (2)	−0.002 (2)
C33A	0.035 (3)	0.030 (2)	0.041 (3)	−0.001 (2)	0.009 (2)	−0.005 (2)
C34A	0.040 (3)	0.033 (3)	0.040 (3)	−0.002 (2)	0.011 (2)	−0.010 (2)
O34A	0.048 (2)	0.038 (2)	0.055 (2)	0.0035 (17)	0.0192 (18)	−0.0021 (17)
C35A	0.042 (3)	0.032 (3)	0.054 (3)	0.004 (2)	0.013 (2)	−0.011 (2)
C36A	0.038 (3)	0.028 (2)	0.051 (3)	0.006 (2)	0.003 (2)	−0.009 (2)
C371	0.051 (3)	0.034 (3)	0.054 (3)	0.003 (2)	0.007 (3)	0.002 (2)
C38A	0.036 (3)	0.030 (2)	0.041 (3)	0.002 (2)	0.008 (2)	−0.002 (2)
C1B	0.037 (3)	0.023 (2)	0.036 (3)	−0.003 (2)	0.010 (2)	0.000 (2)
C2B	0.034 (3)	0.026 (2)	0.031 (2)	−0.002 (2)	0.008 (2)	−0.001 (2)
C3B	0.034 (3)	0.019 (2)	0.036 (3)	0.000 (2)	0.007 (2)	0.000 (2)
C4B	0.033 (3)	0.024 (2)	0.034 (3)	−0.005 (2)	0.005 (2)	−0.002 (2)
C41B	0.042 (3)	0.028 (2)	0.031 (3)	−0.004 (2)	0.011 (2)	−0.003 (2)
C5B	0.036 (3)	0.026 (2)	0.033 (3)	−0.002 (2)	0.008 (2)	0.004 (2)
C6B	0.038 (3)	0.025 (2)	0.039 (3)	−0.002 (2)	0.009 (2)	0.001 (2)
N11B	0.038 (2)	0.025 (2)	0.031 (2)	−0.0004 (18)	0.0091 (18)	−0.0002 (17)
C12B	0.038 (3)	0.021 (2)	0.030 (2)	−0.001 (2)	0.005 (2)	0.0032 (19)
C13B	0.031 (3)	0.025 (2)	0.032 (3)	0.000 (2)	0.008 (2)	−0.002 (2)
C14B	0.040 (3)	0.021 (2)	0.031 (3)	0.000 (2)	0.002 (2)	0.002 (2)
O14B	0.047 (2)	0.0302 (19)	0.042 (2)	0.0089 (17)	0.0167 (18)	0.0090 (17)
C15B	0.037 (3)	0.030 (3)	0.029 (3)	−0.001 (2)	0.007 (2)	0.002 (2)
C16B	0.036 (3)	0.028 (3)	0.038 (3)	0.001 (2)	0.006 (2)	−0.004 (2)
C17B	0.029 (2)	0.025 (2)	0.036 (3)	−0.001 (2)	0.007 (2)	−0.002 (2)
C172	0.040 (3)	0.025 (3)	0.049 (3)	0.004 (2)	0.014 (2)	0.000 (2)
C18B	0.036 (3)	0.018 (2)	0.034 (3)	−0.0022 (19)	0.006 (2)	0.0018 (19)
N31B	0.037 (2)	0.023 (2)	0.036 (2)	0.0018 (18)	0.0092 (18)	−0.0011 (18)
C32B	0.034 (2)	0.026 (2)	0.040 (2)	−0.0017 (18)	0.011 (2)	−0.0032 (19)
C33B	0.031 (2)	0.027 (2)	0.040 (3)	−0.0001 (18)	0.007 (2)	−0.004 (2)
C34B	0.036 (3)	0.032 (3)	0.035 (3)	0.003 (2)	0.005 (2)	−0.003 (2)
O34B	0.063 (3)	0.0346 (19)	0.0385 (18)	0.0133 (18)	0.0141 (17)	−0.0011 (16)
C35B	0.045 (3)	0.028 (2)	0.038 (2)	0.005 (2)	0.005 (2)	−0.006 (2)
C36B	0.038 (3)	0.023 (2)	0.044 (3)	0.0023 (19)	0.004 (2)	−0.003 (2)
C37B	0.037 (3)	0.026 (2)	0.041 (3)	0.0013 (19)	0.009 (2)	−0.001 (2)
C372	0.049 (3)	0.033 (3)	0.045 (3)	0.004 (2)	0.014 (2)	0.004 (2)
C38B	0.034 (2)	0.028 (2)	0.036 (2)	0.0018 (18)	0.0074 (18)	−0.0045 (19)
C1C	0.030 (3)	0.027 (3)	0.030 (2)	0.000 (2)	0.005 (2)	−0.004 (2)
C2C	0.039 (3)	0.023 (2)	0.034 (3)	−0.001 (2)	0.009 (2)	0.003 (2)
C3C	0.031 (3)	0.030 (3)	0.034 (3)	−0.002 (2)	0.007 (2)	−0.003 (2)
C4C	0.029 (3)	0.027 (2)	0.037 (3)	−0.006 (2)	0.009 (2)	−0.004 (2)
C41C	0.039 (3)	0.031 (3)	0.046 (3)	−0.002 (2)	0.014 (2)	0.001 (2)
C5C	0.041 (3)	0.025 (3)	0.036 (3)	−0.004 (2)	0.010 (2)	−0.001 (2)
C6C	0.041 (3)	0.026 (2)	0.038 (3)	0.003 (2)	0.009 (2)	0.002 (2)
N11C	0.033 (2)	0.026 (2)	0.034 (2)	−0.0012 (17)	0.0062 (18)	−0.0033 (17)
C12C	0.034 (3)	0.027 (3)	0.034 (3)	−0.002 (2)	0.006 (2)	0.002 (2)
C13C	0.034 (3)	0.025 (3)	0.035 (3)	−0.004 (2)	0.003 (2)	−0.001 (2)
C14C	0.033 (3)	0.029 (3)	0.038 (3)	0.001 (2)	0.009 (2)	−0.001 (2)
O14C	0.049 (3)	0.030 (2)	0.047 (2)	0.0093 (17)	0.0176 (19)	0.0078 (17)
C15C	0.043 (3)	0.033 (3)	0.037 (3)	−0.001 (2)	0.010 (2)	0.002 (2)
C16C	0.034 (3)	0.039 (3)	0.036 (3)	0.000 (2)	0.012 (2)	−0.007 (2)
C17C	0.037 (3)	0.026 (3)	0.040 (3)	−0.002 (2)	0.000 (2)	−0.006 (2)
C173	0.049 (4)	0.029 (3)	0.055 (3)	−0.001 (3)	0.008 (3)	−0.008 (3)
N31C	0.036 (2)	0.027 (2)	0.040 (2)	0.0006 (18)	0.0084 (19)	−0.0009 (19)
C32C	0.034 (3)	0.028 (2)	0.047 (3)	−0.0016 (19)	0.012 (2)	−0.003 (2)
C33C	0.034 (3)	0.027 (2)	0.040 (3)	0.004 (2)	0.007 (2)	−0.001 (2)
C34C	0.039 (3)	0.026 (2)	0.044 (3)	−0.003 (2)	0.008 (2)	−0.006 (2)
O34C	0.054 (2)	0.0323 (19)	0.054 (2)	0.0067 (17)	0.0250 (19)	0.0041 (17)
C35C	0.040 (3)	0.033 (3)	0.054 (3)	0.005 (2)	0.014 (2)	−0.008 (2)
C36C	0.046 (3)	0.024 (2)	0.047 (3)	0.005 (2)	0.003 (2)	−0.004 (2)
C37C	0.044 (3)	0.026 (2)	0.043 (3)	−0.002 (2)	0.005 (2)	−0.004 (2)
C373	0.052 (3)	0.028 (2)	0.054 (3)	0.002 (2)	0.010 (3)	0.006 (2)
C38C	0.036 (3)	0.028 (2)	0.045 (3)	−0.0009 (19)	0.007 (2)	−0.004 (2)
C1D	0.031 (3)	0.023 (2)	0.032 (2)	−0.002 (2)	0.008 (2)	−0.003 (2)
C2D	0.039 (3)	0.026 (3)	0.031 (2)	−0.003 (2)	0.005 (2)	0.002 (2)
C3D	0.032 (3)	0.026 (2)	0.030 (2)	−0.002 (2)	0.004 (2)	−0.004 (2)
C4D	0.030 (3)	0.028 (2)	0.034 (3)	−0.005 (2)	0.009 (2)	−0.001 (2)
C41D	0.043 (3)	0.027 (2)	0.042 (3)	−0.002 (2)	0.015 (2)	−0.001 (2)
C5D	0.040 (3)	0.023 (2)	0.032 (2)	−0.004 (2)	0.010 (2)	0.003 (2)
C6D	0.041 (3)	0.022 (2)	0.038 (3)	−0.001 (2)	0.010 (2)	0.000 (2)
N11D	0.034 (2)	0.022 (2)	0.035 (2)	−0.0015 (17)	0.0060 (19)	−0.0014 (16)
C12D	0.036 (3)	0.025 (2)	0.033 (3)	0.000 (2)	0.005 (2)	0.002 (2)
C13D	0.030 (3)	0.025 (2)	0.034 (3)	−0.002 (2)	0.001 (2)	0.000 (2)
C14D	0.031 (3)	0.026 (2)	0.035 (3)	−0.001 (2)	0.008 (2)	−0.003 (2)
O14D	0.046 (2)	0.0242 (18)	0.043 (2)	0.0060 (16)	0.0138 (18)	0.0034 (16)
C15D	0.043 (3)	0.029 (3)	0.036 (3)	0.001 (2)	0.006 (2)	0.001 (2)
C16D	0.038 (3)	0.032 (3)	0.034 (3)	0.000 (2)	0.012 (2)	−0.007 (2)
C17D	0.037 (3)	0.029 (3)	0.040 (3)	0.002 (2)	0.000 (2)	−0.006 (2)
C174	0.048 (3)	0.025 (3)	0.049 (3)	0.003 (2)	0.006 (3)	−0.005 (2)
C18C	0.037 (3)	0.029 (3)	0.033 (3)	−0.004 (2)	0.006 (2)	−0.001 (2)
N31D	0.036 (2)	0.026 (2)	0.041 (2)	−0.0010 (19)	0.0090 (19)	−0.0028 (19)
C32D	0.040 (3)	0.026 (2)	0.037 (2)	−0.0018 (19)	0.012 (2)	−0.0050 (19)
C33D	0.028 (2)	0.028 (2)	0.040 (3)	0.0025 (19)	0.0055 (19)	−0.002 (2)
C34D	0.036 (3)	0.031 (2)	0.033 (3)	0.002 (2)	0.002 (2)	−0.006 (2)
O34D	0.061 (3)	0.040 (2)	0.0353 (18)	0.0166 (18)	0.0132 (17)	0.0007 (15)
C35D	0.039 (3)	0.033 (3)	0.041 (3)	0.004 (2)	0.006 (2)	−0.009 (2)
C36D	0.038 (3)	0.025 (2)	0.044 (3)	0.003 (2)	0.004 (2)	−0.002 (2)
C37D	0.034 (3)	0.029 (2)	0.043 (3)	0.0004 (19)	0.005 (2)	0.000 (2)
C374	0.049 (3)	0.033 (3)	0.045 (3)	0.005 (2)	0.009 (2)	0.001 (2)
C38D	0.039 (3)	0.026 (2)	0.038 (2)	−0.0002 (19)	0.0083 (19)	−0.0027 (19)
C18D	0.040 (3)	0.024 (2)	0.034 (3)	−0.002 (2)	0.003 (2)	0.000 (2)

Geometric parameters (Å, º)

C37A—C38A	1.383 (7)	C1C—C2C	1.397 (8)
C37A—C36A	1.401 (8)	C1C—C6C	1.400 (8)
C37A—C371	1.500 (8)	C1C—N11C	1.417 (7)
C1A—C2A	1.396 (8)	C2C—C3C	1.392 (8)
C1A—N11A	1.405 (8)	C2C—H2C	0.9500
C1A—C6A	1.412 (8)	C3C—C4C	1.403 (8)
C2A—C3A	1.392 (8)	C3C—N31C	1.422 (7)
C2A—H2A	0.9500	C4C—C5C	1.396 (8)
C3A—C4A	1.405 (9)	C4C—C41C	1.491 (8)
C3A—N31A	1.421 (7)	C41C—H41G	0.9800
C4A—C5A	1.391 (9)	C41C—H41H	0.9800
C4A—C41A	1.515 (8)	C41C—H41I	0.9800
C41A—H41A	0.9800	C5C—C6C	1.384 (9)
C41A—H41B	0.9800	C5C—H5C	0.9500
C41A—H41C	0.9800	C6C—H6C	0.9500
C5A—C6A	1.385 (8)	N11C—C12C	1.289 (7)
C5A—H5A	0.9500	C12C—C13C	1.442 (8)
C6A—H6A	0.9500	C12C—H12C	0.9500
N11A—C12A	1.281 (8)	C13C—C18C	1.402 (8)
C12A—C13A	1.448 (8)	C13C—C14C	1.409 (8)
C12A—H12A	0.9500	C14C—O14C	1.358 (7)
C13A—C18A	1.403 (8)	C14C—C15C	1.382 (9)
C13A—C14A	1.411 (8)	O14C—H14C	0.8400
C14A—O14A	1.359 (7)	C15C—C16C	1.389 (9)
C14A—C15A	1.392 (8)	C15C—H15C	0.9500
O14A—H14A	0.8400	C16C—C17C	1.392 (9)
C15A—C16A	1.371 (9)	C16C—H16C	0.9500
C15A—H15A	0.9500	C17C—C18C	1.385 (9)
C16A—C17A	1.413 (9)	C17C—C173	1.523 (8)
C16A—H16A	0.9500	C173—H17G	0.9800
C17A—C18A	1.384 (8)	C173—H17H	0.9800
C17A—C171	1.497 (8)	C173—H17I	0.9800
C171—H17A	0.9800	N31C—C32C	1.280 (7)
C171—H17B	0.9800	C32C—C33C	1.449 (7)
C171—H17C	0.9800	C32C—H32C	0.9500
C18A—H18A	0.9500	C33C—C34C	1.398 (8)
N31A—C32A	1.281 (7)	C33C—C38C	1.406 (7)
C32A—C33A	1.445 (7)	C34C—O34C	1.350 (7)
C32A—H32A	0.9500	C34C—C35C	1.396 (8)
C33A—C38A	1.404 (7)	O34C—H34C	0.8400
C33A—C34A	1.416 (8)	C35C—C36C	1.398 (8)
C34A—O34A	1.357 (7)	C35C—H35C	0.9500
C34A—C35A	1.394 (8)	C36C—C37C	1.382 (8)
O34A—H34A	0.8400	C36C—H36C	0.9500
C35A—C36A	1.383 (9)	C37C—C38C	1.394 (7)
C35A—H35A	0.9500	C37C—C373	1.509 (7)
C36A—H36A	0.9500	C373—H37G	0.9800
C371—H37A	0.9800	C373—H37H	0.9800
C371—H37B	0.9800	C373—H37I	0.9800
C371—H37C	0.9800	C38C—H38C	0.9500
C38A—H38A	0.9500	C1D—C2D	1.386 (8)
C1B—C2B	1.390 (8)	C1D—C6D	1.400 (8)
C1B—C6B	1.409 (8)	C1D—N11D	1.420 (7)
C1B—N11B	1.409 (8)	C2D—C3D	1.396 (8)
C2B—C3B	1.394 (8)	C2D—H2D	0.9500
C2B—H2B	0.9500	C3D—C4D	1.404 (8)
C3B—C4B	1.408 (8)	C3D—N31D	1.421 (7)
C3B—N31B	1.414 (7)	C4D—C5D	1.394 (8)
C4B—C5B	1.399 (8)	C4D—C41D	1.498 (8)
C4B—C41B	1.507 (8)	C41D—H41J	0.9800
C41B—H41D	0.9800	C41D—H41K	0.9800
C41B—H41E	0.9800	C41D—H41L	0.9800
C41B—H41F	0.9800	C5D—C6D	1.386 (8)
C5B—C6B	1.374 (8)	C5D—H5D	0.9500
C5B—H5B	0.9500	C6D—H6D	0.9500
C6B—H6B	0.9500	N11D—C12D	1.288 (7)
N11B—C12B	1.280 (7)	C12D—C13D	1.449 (8)
C12B—C13B	1.446 (8)	C12D—H12D	0.9500
C12B—H12B	0.9500	C13D—C18D	1.408 (8)
C13B—C14B	1.409 (8)	C13D—C14D	1.413 (8)
C13B—C18B	1.411 (8)	C14D—O14D	1.358 (7)
C14B—O14B	1.359 (7)	C14D—C15D	1.380 (9)
C14B—C15B	1.389 (8)	O14D—H14D	0.8400
O14B—H14B	0.8400	C15D—C16D	1.386 (9)
C15B—C16B	1.385 (8)	C15D—H15D	0.9500
C15B—H15B	0.9500	C16D—C17D	1.398 (9)
C16B—C17B	1.408 (9)	C16D—H16D	0.9500
C16B—H16B	0.9500	C17D—C18D	1.382 (9)
C17B—C18B	1.381 (8)	C17D—C174	1.514 (8)
C17B—C172	1.498 (8)	C174—H17J	0.9800
C172—H17D	0.9800	C174—H17K	0.9800
C172—H17E	0.9800	C174—H17L	0.9800
C172—H17F	0.9800	C18C—H18C	0.9500
C18B—H18B	0.9500	N31D—C32D	1.287 (7)
N31B—C32B	1.286 (7)	C32D—C33D	1.461 (7)
C32B—C33B	1.453 (7)	C32D—H32D	0.9500
C32B—H32B	0.9500	C33D—C34D	1.397 (8)
C33B—C38B	1.398 (7)	C33D—C38D	1.414 (7)
C33B—C34B	1.407 (7)	C34D—O34D	1.342 (7)
C34B—O34B	1.354 (7)	C34D—C35D	1.405 (8)
C34B—C35B	1.397 (7)	O34D—H34D	0.8400
O34B—H34B	0.8400	C35D—C36D	1.387 (8)
C35B—C36B	1.381 (8)	C35D—H35D	0.9500
C35B—H35B	0.9500	C36D—C37D	1.386 (8)
C36B—C37B	1.403 (8)	C36D—H36D	0.9500
C36B—H36B	0.9500	C37D—C38D	1.393 (7)
C37B—C38B	1.384 (7)	C37D—C374	1.509 (7)
C37B—C372	1.496 (7)	C374—H37J	0.9800
C372—H37D	0.9800	C374—H37K	0.9800
C372—H37E	0.9800	C374—H37L	0.9800
C372—H37F	0.9800	C38D—H38D	0.9500
C38B—H38B	0.9500	C18D—H18D	0.9500
C38A—C37A—C36A	117.0 (5)	C2C—C1C—C6C	117.8 (5)
C38A—C37A—C371	122.1 (5)	C2C—C1C—N11C	116.2 (5)
C36A—C37A—C371	120.9 (5)	C6C—C1C—N11C	126.0 (5)
C2A—C1A—N11A	116.2 (5)	C3C—C2C—C1C	121.5 (5)
C2A—C1A—C6A	118.3 (6)	C3C—C2C—H2C	119.2
N11A—C1A—C6A	125.5 (5)	C1C—C2C—H2C	119.2
C3A—C2A—C1A	121.9 (5)	C2C—C3C—C4C	120.5 (5)
C3A—C2A—H2A	119.1	C2C—C3C—N31C	121.5 (5)
C1A—C2A—H2A	119.1	C4C—C3C—N31C	117.9 (5)
C2A—C3A—C4A	120.2 (5)	C5C—C4C—C3C	117.6 (5)
C2A—C3A—N31A	121.8 (5)	C5C—C4C—C41C	120.4 (5)
C4A—C3A—N31A	118.0 (5)	C3C—C4C—C41C	122.0 (5)
C5A—C4A—C3A	117.3 (6)	C4C—C41C—H41G	109.5
C5A—C4A—C41A	121.9 (5)	C4C—C41C—H41H	109.5
C3A—C4A—C41A	120.8 (5)	H41G—C41C—H41H	109.5
C4A—C41A—H41A	109.5	C4C—C41C—H41I	109.5
C4A—C41A—H41B	109.5	H41G—C41C—H41I	109.5
H41A—C41A—H41B	109.5	H41H—C41C—H41I	109.5
C4A—C41A—H41C	109.5	C6C—C5C—C4C	121.9 (5)
H41A—C41A—H41C	109.5	C6C—C5C—H5C	119.1
H41B—C41A—H41C	109.5	C4C—C5C—H5C	119.1
C6A—C5A—C4A	123.6 (5)	C5C—C6C—C1C	120.7 (5)
C6A—C5A—H5A	118.2	C5C—C6C—H6C	119.7
C4A—C5A—H5A	118.2	C1C—C6C—H6C	119.7
C5A—C6A—C1A	118.8 (5)	C12C—N11C—C1C	121.7 (5)
C5A—C6A—H6A	120.6	N11C—C12C—C13C	122.5 (5)
C1A—C6A—H6A	120.6	N11C—C12C—H12C	118.7
C12A—N11A—C1A	122.0 (5)	C13C—C12C—H12C	118.7
N11A—C12A—C13A	121.4 (5)	C18C—C13C—C14C	118.8 (6)
N11A—C12A—H12A	119.3	C18C—C13C—C12C	119.1 (5)
C13A—C12A—H12A	119.3	C14C—C13C—C12C	122.0 (5)
C18A—C13A—C14A	118.3 (5)	O14C—C14C—C15C	119.2 (5)
C18A—C13A—C12A	119.3 (5)	O14C—C14C—C13C	121.4 (5)
C14A—C13A—C12A	122.5 (5)	C15C—C14C—C13C	119.3 (5)
O14A—C14A—C15A	118.6 (5)	C14C—O14C—H14C	109.5
O14A—C14A—C13A	121.4 (6)	C14C—C15C—C16C	120.5 (5)
C15A—C14A—C13A	120.0 (5)	C14C—C15C—H15C	119.7
C14A—O14A—H14A	109.5	C16C—C15C—H15C	119.7
C16A—C15A—C14A	120.0 (5)	C15C—C16C—C17C	121.6 (6)
C16A—C15A—H15A	120.0	C15C—C16C—H16C	119.2
C14A—C15A—H15A	120.0	C17C—C16C—H16C	119.2
C15A—C16A—C17A	122.0 (6)	C18C—C17C—C16C	117.7 (5)
C15A—C16A—H16A	119.0	C18C—C17C—C173	120.4 (6)
C17A—C16A—H16A	119.0	C16C—C17C—C173	121.9 (6)
C18A—C17A—C16A	117.2 (5)	C17C—C173—H17G	109.5
C18A—C17A—C171	122.0 (5)	C17C—C173—H17H	109.5
C16A—C17A—C171	120.8 (5)	H17G—C173—H17H	109.5
C17A—C171—H17A	109.5	C17C—C173—H17I	109.5
C17A—C171—H17B	109.5	H17G—C173—H17I	109.5
H17A—C171—H17B	109.5	H17H—C173—H17I	109.5
C17A—C171—H17C	109.5	C32C—N31C—C3C	120.1 (5)
H17A—C171—H17C	109.5	N31C—C32C—C33C	122.3 (5)
H17B—C171—H17C	109.5	N31C—C32C—H32C	118.9
C17A—C18A—C13A	122.5 (5)	C33C—C32C—H32C	118.9
C17A—C18A—H18A	118.7	C34C—C33C—C38C	119.3 (5)
C13A—C18A—H18A	118.7	C34C—C33C—C32C	121.8 (5)
C32A—N31A—C3A	120.7 (5)	C38C—C33C—C32C	118.8 (5)
N31A—C32A—C33A	122.8 (5)	O34C—C34C—C35C	118.7 (5)
N31A—C32A—H32A	118.6	O34C—C34C—C33C	122.0 (5)
C33A—C32A—H32A	118.6	C35C—C34C—C33C	119.3 (5)
C38A—C33A—C34A	118.6 (5)	C34C—O34C—H34C	109.5
C38A—C33A—C32A	119.6 (5)	C34C—C35C—C36C	119.8 (5)
C34A—C33A—C32A	121.6 (5)	C34C—C35C—H35C	120.1
O34A—C34A—C35A	119.3 (5)	C36C—C35C—H35C	120.1
O34A—C34A—C33A	121.6 (5)	C37C—C36C—C35C	122.4 (5)
C35A—C34A—C33A	119.1 (5)	C37C—C36C—H36C	118.8
C34A—O34A—H34A	109.5	C35C—C36C—H36C	118.8
C36A—C35A—C34A	120.2 (5)	C36C—C37C—C38C	117.2 (5)
C36A—C35A—H35A	119.9	C36C—C37C—C373	122.0 (5)
C34A—C35A—H35A	119.9	C38C—C37C—C373	120.8 (5)
C35A—C36A—C37A	122.2 (5)	C37C—C373—H37G	109.5
C35A—C36A—H36A	118.9	C37C—C373—H37H	109.5
C37A—C36A—H36A	118.9	H37G—C373—H37H	109.5
C37A—C371—H37A	109.5	C37C—C373—H37I	109.5
C37A—C371—H37B	109.5	H37G—C373—H37I	109.5
H37A—C371—H37B	109.5	H37H—C373—H37I	109.5
C37A—C371—H37C	109.5	C37C—C38C—C33C	122.1 (5)
H37A—C371—H37C	109.5	C37C—C38C—H38C	118.9
H37B—C371—H37C	109.5	C33C—C38C—H38C	118.9
C37A—C38A—C33A	122.8 (5)	C2D—C1D—C6D	118.3 (5)
C37A—C38A—H38A	118.6	C2D—C1D—N11D	115.4 (5)
C33A—C38A—H38A	118.6	C6D—C1D—N11D	126.2 (5)
C2B—C1B—C6B	117.9 (6)	C1D—C2D—C3D	121.7 (5)
C2B—C1B—N11B	116.2 (5)	C1D—C2D—H2D	119.1
C6B—C1B—N11B	125.9 (5)	C3D—C2D—H2D	119.1
C1B—C2B—C3B	122.2 (5)	C2D—C3D—C4D	120.1 (5)
C1B—C2B—H2B	118.9	C2D—C3D—N31D	121.6 (5)
C3B—C2B—H2B	118.9	C4D—C3D—N31D	118.2 (5)
C2B—C3B—C4B	120.1 (5)	C5D—C4D—C3D	117.5 (5)
C2B—C3B—N31B	122.1 (5)	C5D—C4D—C41D	120.6 (5)
C4B—C3B—N31B	117.7 (5)	C3D—C4D—C41D	121.8 (5)
C5B—C4B—C3B	116.7 (5)	C4D—C41D—H41J	109.5
C5B—C4B—C41B	121.2 (5)	C4D—C41D—H41K	109.5
C3B—C4B—C41B	122.0 (5)	H41J—C41D—H41K	109.5
C4B—C41B—H41D	109.5	C4D—C41D—H41L	109.5
C4B—C41B—H41E	109.5	H41J—C41D—H41L	109.5
H41D—C41B—H41E	109.5	H41K—C41D—H41L	109.5
C4B—C41B—H41F	109.5	C6D—C5D—C4D	122.3 (5)
H41D—C41B—H41F	109.5	C6D—C5D—H5D	118.8
H41E—C41B—H41F	109.5	C4D—C5D—H5D	118.8
C6B—C5B—C4B	123.5 (5)	C5D—C6D—C1D	119.9 (5)
C6B—C5B—H5B	118.2	C5D—C6D—H6D	120.1
C4B—C5B—H5B	118.2	C1D—C6D—H6D	120.1
C5B—C6B—C1B	119.6 (5)	C12D—N11D—C1D	122.3 (5)
C5B—C6B—H6B	120.2	N11D—C12D—C13D	121.9 (5)
C1B—C6B—H6B	120.2	N11D—C12D—H12D	119.1
C12B—N11B—C1B	121.7 (5)	C13D—C12D—H12D	119.1
N11B—C12B—C13B	122.0 (5)	C18D—C13D—C14D	118.7 (6)
N11B—C12B—H12B	119.0	C18D—C13D—C12D	119.8 (5)
C13B—C12B—H12B	119.0	C14D—C13D—C12D	121.5 (5)
C14B—C13B—C18B	118.1 (5)	O14D—C14D—C15D	118.8 (5)
C14B—C13B—C12B	122.6 (5)	O14D—C14D—C13D	122.1 (5)
C18B—C13B—C12B	119.3 (5)	C15D—C14D—C13D	119.2 (5)
O14B—C14B—C15B	118.9 (5)	C14D—O14D—H14D	109.5
O14B—C14B—C13B	120.9 (5)	C14D—C15D—C16D	121.0 (5)
C15B—C14B—C13B	120.3 (5)	C14D—C15D—H15D	119.5
C14B—O14B—H14B	109.5	C16D—C15D—H15D	119.5
C16B—C15B—C14B	120.0 (5)	C15D—C16D—C17D	121.2 (6)
C16B—C15B—H15B	120.0	C15D—C16D—H16D	119.4
C14B—C15B—H15B	120.0	C17D—C16D—H16D	119.4
C15B—C16B—C17B	121.6 (6)	C18D—C17D—C16D	117.9 (5)
C15B—C16B—H16B	119.2	C18D—C17D—C174	120.6 (6)
C17B—C16B—H16B	119.2	C16D—C17D—C174	121.5 (6)
C18B—C17B—C16B	117.6 (5)	C17D—C174—H17J	109.5
C18B—C17B—C172	121.9 (5)	C17D—C174—H17K	109.5
C16B—C17B—C172	120.5 (5)	H17J—C174—H17K	109.5
C17B—C172—H17D	109.5	C17D—C174—H17L	109.5
C17B—C172—H17E	109.5	H17J—C174—H17L	109.5
H17D—C172—H17E	109.5	H17K—C174—H17L	109.5
C17B—C172—H17F	109.5	C17C—C18C—C13C	122.1 (5)
H17D—C172—H17F	109.5	C17C—C18C—H18C	119.0
H17E—C172—H17F	109.5	C13C—C18C—H18C	119.0
C17B—C18B—C13B	122.4 (5)	C32D—N31D—C3D	119.8 (5)
C17B—C18B—H18B	118.8	N31D—C32D—C33D	121.1 (5)
C13B—C18B—H18B	118.8	N31D—C32D—H32D	119.5
C32B—N31B—C3B	120.0 (5)	C33D—C32D—H32D	119.5
N31B—C32B—C33B	122.4 (5)	C34D—C33D—C38D	119.4 (5)
N31B—C32B—H32B	118.8	C34D—C33D—C32D	121.9 (5)
C33B—C32B—H32B	118.8	C38D—C33D—C32D	118.7 (4)
C38B—C33B—C34B	118.9 (5)	O34D—C34D—C33D	121.9 (5)
C38B—C33B—C32B	120.2 (5)	O34D—C34D—C35D	119.0 (5)
C34B—C33B—C32B	120.8 (5)	C33D—C34D—C35D	119.1 (5)
O34B—C34B—C35B	118.9 (5)	C34D—O34D—H34D	109.5
O34B—C34B—C33B	121.6 (5)	C36D—C35D—C34D	120.0 (5)
C35B—C34B—C33B	119.5 (5)	C36D—C35D—H35D	120.0
C34B—O34B—H34B	109.5	C34D—C35D—H35D	120.0
C36B—C35B—C34B	119.7 (5)	C37D—C36D—C35D	122.1 (5)
C36B—C35B—H35B	120.1	C37D—C36D—H36D	118.9
C34B—C35B—H35B	120.1	C35D—C36D—H36D	118.9
C35B—C36B—C37B	122.2 (5)	C36D—C37D—C38D	117.8 (5)
C35B—C36B—H36B	118.9	C36D—C37D—C374	120.4 (5)
C37B—C36B—H36B	118.9	C38D—C37D—C374	121.9 (5)
C38B—C37B—C36B	117.1 (5)	C37D—C374—H37J	109.5
C38B—C37B—C372	123.2 (5)	C37D—C374—H37K	109.5
C36B—C37B—C372	119.7 (5)	H37J—C374—H37K	109.5
C37B—C372—H37D	109.5	C37D—C374—H37L	109.5
C37B—C372—H37E	109.5	H37J—C374—H37L	109.5
H37D—C372—H37E	109.5	H37K—C374—H37L	109.5
C37B—C372—H37F	109.5	C37D—C38D—C33D	121.5 (5)
H37D—C372—H37F	109.5	C37D—C38D—H38D	119.2
H37E—C372—H37F	109.5	C33D—C38D—H38D	119.2
C37B—C38B—C33B	122.5 (5)	C17D—C18D—C13D	122.0 (5)
C37B—C38B—H38B	118.8	C17D—C18D—H18D	119.0
C33B—C38B—H38B	118.8	C13D—C18D—H18D	119.0
N11A—C1A—C2A—C3A	177.7 (5)	C6C—C1C—C2C—C3C	1.9 (9)
C6A—C1A—C2A—C3A	−2.2 (8)	N11C—C1C—C2C—C3C	−175.9 (5)
C1A—C2A—C3A—C4A	3.0 (9)	C1C—C2C—C3C—C4C	−2.1 (9)
C1A—C2A—C3A—N31A	−179.7 (5)	C1C—C2C—C3C—N31C	−179.2 (5)
C2A—C3A—C4A—C5A	−2.0 (8)	C2C—C3C—C4C—C5C	0.7 (8)
N31A—C3A—C4A—C5A	−179.3 (5)	N31C—C3C—C4C—C5C	177.9 (5)
C2A—C3A—C4A—C41A	−179.9 (5)	C2C—C3C—C4C—C41C	−179.6 (5)
N31A—C3A—C4A—C41A	2.7 (8)	N31C—C3C—C4C—C41C	−2.4 (8)
C3A—C4A—C5A—C6A	0.2 (8)	C3C—C4C—C5C—C6C	0.9 (9)
C41A—C4A—C5A—C6A	178.1 (5)	C41C—C4C—C5C—C6C	−178.8 (5)
C4A—C5A—C6A—C1A	0.6 (9)	C4C—C5C—C6C—C1C	−1.0 (9)
C2A—C1A—C6A—C5A	0.4 (8)	C2C—C1C—C6C—C5C	−0.3 (9)
N11A—C1A—C6A—C5A	−179.5 (5)	N11C—C1C—C6C—C5C	177.2 (5)
C2A—C1A—N11A—C12A	175.6 (5)	C2C—C1C—N11C—C12C	−170.7 (5)
C6A—C1A—N11A—C12A	−4.5 (9)	C6C—C1C—N11C—C12C	11.7 (9)
C1A—N11A—C12A—C13A	177.6 (5)	C1C—N11C—C12C—C13C	−176.3 (5)
N11A—C12A—C13A—C18A	178.4 (5)	N11C—C12C—C13C—C18C	175.1 (5)
N11A—C12A—C13A—C14A	−0.6 (9)	N11C—C12C—C13C—C14C	−3.4 (9)
C18A—C13A—C14A—O14A	179.9 (5)	C18C—C13C—C14C—O14C	180.0 (5)
C12A—C13A—C14A—O14A	−1.1 (9)	C12C—C13C—C14C—O14C	−1.5 (9)
C18A—C13A—C14A—C15A	0.9 (8)	C18C—C13C—C14C—C15C	1.8 (9)
C12A—C13A—C14A—C15A	179.9 (5)	C12C—C13C—C14C—C15C	−179.7 (6)
O14A—C14A—C15A—C16A	179.7 (5)	O14C—C14C—C15C—C16C	−179.7 (6)
C13A—C14A—C15A—C16A	−1.3 (9)	C13C—C14C—C15C—C16C	−1.5 (9)
C14A—C15A—C16A—C17A	0.5 (10)	C14C—C15C—C16C—C17C	0.4 (10)
C15A—C16A—C17A—C18A	0.7 (9)	C15C—C16C—C17C—C18C	0.3 (9)
C15A—C16A—C17A—C171	−179.5 (6)	C15C—C16C—C17C—C173	−179.2 (6)
C16A—C17A—C18A—C13A	−1.1 (8)	C2C—C3C—N31C—C32C	−25.5 (8)
C171—C17A—C18A—C13A	179.1 (5)	C4C—C3C—N31C—C32C	157.4 (5)
C14A—C13A—C18A—C17A	0.3 (8)	C3C—N31C—C32C—C33C	173.4 (5)
C12A—C13A—C18A—C17A	−178.7 (5)	N31C—C32C—C33C—C34C	6.3 (8)
C2A—C3A—N31A—C32A	25.8 (8)	N31C—C32C—C33C—C38C	−170.0 (5)
C4A—C3A—N31A—C32A	−157.0 (5)	C38C—C33C—C34C—O34C	179.0 (5)
C3A—N31A—C32A—C33A	−174.6 (5)	C32C—C33C—C34C—O34C	2.7 (8)
N31A—C32A—C33A—C38A	168.8 (5)	C38C—C33C—C34C—C35C	−0.5 (8)
N31A—C32A—C33A—C34A	−6.8 (8)	C32C—C33C—C34C—C35C	−176.9 (5)
C38A—C33A—C34A—O34A	−178.7 (5)	O34C—C34C—C35C—C36C	−178.3 (5)
C32A—C33A—C34A—O34A	−3.0 (8)	C33C—C34C—C35C—C36C	1.3 (9)
C38A—C33A—C34A—C35A	1.4 (8)	C34C—C35C—C36C—C37C	−1.1 (9)
C32A—C33A—C34A—C35A	177.0 (5)	C35C—C36C—C37C—C38C	0.1 (8)
O34A—C34A—C35A—C36A	177.9 (5)	C35C—C36C—C37C—C373	177.9 (5)
C33A—C34A—C35A—C36A	−2.1 (8)	C36C—C37C—C38C—C33C	0.7 (8)
C34A—C35A—C36A—C37A	1.5 (9)	C373—C37C—C38C—C33C	−177.2 (5)
C38A—C37A—C36A—C35A	−0.1 (8)	C34C—C33C—C38C—C37C	−0.5 (8)
C371—C37A—C36A—C35A	−178.6 (6)	C32C—C33C—C38C—C37C	176.0 (5)
C36A—C37A—C38A—C33A	−0.7 (8)	C6D—C1D—C2D—C3D	−2.3 (8)
C371—C37A—C38A—C33A	177.8 (5)	N11D—C1D—C2D—C3D	−179.7 (5)
C34A—C33A—C38A—C37A	0.0 (8)	C1D—C2D—C3D—C4D	4.2 (8)
C32A—C33A—C38A—C37A	−175.7 (5)	C1D—C2D—C3D—N31D	179.4 (5)
C6B—C1B—C2B—C3B	1.9 (9)	C2D—C3D—C4D—C5D	−3.8 (8)
N11B—C1B—C2B—C3B	179.7 (5)	N31D—C3D—C4D—C5D	−179.2 (5)
C1B—C2B—C3B—C4B	−3.6 (9)	C2D—C3D—C4D—C41D	176.6 (5)
C1B—C2B—C3B—N31B	179.2 (5)	N31D—C3D—C4D—C41D	1.2 (8)
C2B—C3B—C4B—C5B	3.0 (8)	C3D—C4D—C5D—C6D	1.8 (8)
N31B—C3B—C4B—C5B	−179.6 (5)	C41D—C4D—C5D—C6D	−178.6 (5)
C2B—C3B—C4B—C41B	−174.7 (5)	C4D—C5D—C6D—C1D	0.0 (9)
N31B—C3B—C4B—C41B	2.7 (8)	C2D—C1D—C6D—C5D	0.2 (8)
C3B—C4B—C5B—C6B	−0.9 (8)	N11D—C1D—C6D—C5D	177.2 (5)
C41B—C4B—C5B—C6B	176.8 (5)	C2D—C1D—N11D—C12D	−175.2 (5)
C4B—C5B—C6B—C1B	−0.7 (9)	C6D—C1D—N11D—C12D	7.7 (9)
C2B—C1B—C6B—C5B	0.2 (8)	C1D—N11D—C12D—C13D	179.3 (5)
N11B—C1B—C6B—C5B	−177.4 (5)	N11D—C12D—C13D—C18D	−180.0 (5)
C2B—C1B—N11B—C12B	173.6 (5)	N11D—C12D—C13D—C14D	−1.3 (9)
C6B—C1B—N11B—C12B	−8.8 (9)	C18D—C13D—C14D—O14D	178.7 (5)
C1B—N11B—C12B—C13B	177.8 (5)	C12D—C13D—C14D—O14D	0.0 (9)
N11B—C12B—C13B—C14B	4.9 (9)	C18D—C13D—C14D—C15D	−0.2 (8)
N11B—C12B—C13B—C18B	−175.4 (5)	C12D—C13D—C14D—C15D	−178.8 (5)
C18B—C13B—C14B—O14B	−179.7 (5)	O14D—C14D—C15D—C16D	−178.5 (5)
C12B—C13B—C14B—O14B	0.0 (9)	C13D—C14D—C15D—C16D	0.4 (9)
C18B—C13B—C14B—C15B	0.7 (8)	C14D—C15D—C16D—C17D	0.4 (10)
C12B—C13B—C14B—C15B	−179.6 (5)	C15D—C16D—C17D—C18D	−1.4 (9)
O14B—C14B—C15B—C16B	179.6 (5)	C15D—C16D—C17D—C174	178.4 (6)
C13B—C14B—C15B—C16B	−0.8 (9)	C16C—C17C—C18C—C13C	0.1 (9)
C14B—C15B—C16B—C17B	1.1 (9)	C173—C17C—C18C—C13C	179.6 (5)
C15B—C16B—C17B—C18B	−1.2 (9)	C14C—C13C—C18C—C17C	−1.1 (9)
C15B—C16B—C17B—C172	−179.5 (5)	C12C—C13C—C18C—C17C	−179.7 (5)
C16B—C17B—C18B—C13B	1.1 (8)	C2D—C3D—N31D—C32D	23.5 (8)
C172—C17B—C18B—C13B	179.4 (5)	C4D—C3D—N31D—C32D	−161.2 (5)
C14B—C13B—C18B—C17B	−0.9 (8)	C3D—N31D—C32D—C33D	−171.6 (5)
C12B—C13B—C18B—C17B	179.4 (5)	N31D—C32D—C33D—C34D	−6.5 (8)
C2B—C3B—N31B—C32B	−22.6 (8)	N31D—C32D—C33D—C38D	170.1 (5)
C4B—C3B—N31B—C32B	160.1 (5)	C38D—C33D—C34D—O34D	178.7 (5)
C3B—N31B—C32B—C33B	170.8 (5)	C32D—C33D—C34D—O34D	−4.7 (8)
N31B—C32B—C33B—C38B	−169.6 (5)	C38D—C33D—C34D—C35D	−0.6 (8)
N31B—C32B—C33B—C34B	5.4 (8)	C32D—C33D—C34D—C35D	176.0 (5)
C38B—C33B—C34B—O34B	179.8 (5)	O34D—C34D—C35D—C36D	178.2 (5)
C32B—C33B—C34B—O34B	4.7 (8)	C33D—C34D—C35D—C36D	−2.5 (8)
C38B—C33B—C34B—C35B	−1.4 (8)	C34D—C35D—C36D—C37D	3.1 (9)
C32B—C33B—C34B—C35B	−176.5 (5)	C35D—C36D—C37D—C38D	−0.6 (8)
O34B—C34B—C35B—C36B	−178.2 (5)	C35D—C36D—C37D—C374	−179.0 (5)
C33B—C34B—C35B—C36B	2.9 (8)	C36D—C37D—C38D—C33D	−2.6 (8)
C34B—C35B—C36B—C37B	−1.4 (9)	C374—C37D—C38D—C33D	175.8 (5)
C35B—C36B—C37B—C38B	−1.7 (8)	C34D—C33D—C38D—C37D	3.2 (8)
C35B—C36B—C37B—C372	178.6 (5)	C32D—C33D—C38D—C37D	−173.5 (5)
C36B—C37B—C38B—C33B	3.3 (8)	C16D—C17D—C18D—C13D	1.6 (9)
C372—C37B—C38B—C33B	−177.0 (5)	C174—C17D—C18D—C13D	−178.2 (5)
C34B—C33B—C38B—C37B	−1.8 (8)	C14D—C13D—C18D—C17D	−0.8 (9)
C32B—C33B—C38B—C37B	173.3 (5)	C12D—C13D—C18D—C17D	177.8 (5)