cis,cis-Ceratospong­amide N,N-di­methyl­acet­amide hemisolvate in the presence of twinning

Ceratospong­amide (CS) is a potent inhibitor of secreted phospho­lipase A₂, and cis,cis and trans,trans isomers, related with respect to the two proline amide bonds, are known. Crystals of cis,cis-CS were grown from N,N-di­methyl­acet­amide solution, giving the title compound, the cyclic ester of isoleucyl­oxazolinyl­phenyl­alanyl­prolyl­thia­zolyl­phenyl­alanyl­pro­line [cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-)] N,N-di­methyl­acet­amide hemisolvate, C₄₁H₄₉N₇O₆S·0.5C₄H₉NO. The structure is the third example of cis,cis-CS to be investigated and comprises twinned crystals, in which the a and b axes are interchanged. The ratio of co-existing twin crystals is approximately 50%. The peptide has a `saddle-like' structure and is very similar to previously reported structures of cis,cis-CS, which implies that the structure of cis,cis-CS is very stable in spite of differences in crystallization conditions.

S1. Comment

Ceratospongamide (CS) is a cyclic heptapeptide containing oxazoline (Oxz) and thiazole (Thz) that has two isomers, namely cis,cis –CS and trans,trans-CS, that show different bioactivities (Tan et al., 2000). The isomerization is caused by the cis and trans rotamers of the proline residues (see the closed bonds in Fig. 2), and the peptide conformation is directly related to the activity. Recent work has suggested that the conversion from the cis,cis to the trans,trans isomer is accompanied by the chiral reverse of Ile (Yokogawa et al., 2002) or Oxz (Kutsumura et al., 2002). Therefore, CS is of interest in the investigation of relationships between structure and activity (Yokokawa et al., 2001; Deng & Taunton, 2002). Two crystal forms of cis,cis-CS were known previously (Doi, Yumiba & Asano, 2002; Doi & Asano, 2002). Crystals of the title compound, (I), were grown from N,N-dimethylacetoamide (DMA) in the presence of twinning, and the structure of (I) is reported here.

In (I), two peptide molecules are located in the asymmetric unit with a solvent DMA molecule (Fig. 1). A cis rotamer is observed for the Pro⁴ and Pro⁷ residues of both molecules (Table 1). The structures of cis,cis-CS are very similar to each other, and no significant difference is observed in the conformations of the peptide backbones (Table 1). The shape of the peptide ring is 'saddle'-like, and the cis-Pro residues are located at turns of the ring (Fig.2). The Ile¹/ Oxz²/Phe³ moiety faces that of Thz⁵/Phe⁶, but no intramolecular hydrogen bond is formed. The amide plane of Oxz²—Phe³ is stacked to the Thz ring. These features are similar to those of two previously known structures of cis,cis-CS (Doi & Asano, 2002; Doi, Yumiba & Asano, 2002); a superposition of the four structures is shown in Fig.3. Molecular fitting for Cα atoms resulted in r.m.s. deviations of 0.019–0.041 Å. The peptide backbones are very similar to each other, and relatively large shifts are only observed for the side chains of Ile¹ and Phe³. It is surprising that similar structures are found in crystals grown under three different conditions. This result suggests that the structures of cis,cis-CS are very stable.

S2. Experimental

CS was synthesized as previously described (Yokokawa et al., 2001). The peptide was dissolved in DMA (7–10 mg per 0.10–0.15 ml of DMA), and crystals of (I) were grown for 2–3 weeks. The single-crystal selected for investigation was briefly passed through glycerol and was mounted on a nylon loop under a nitrogen stream at 90 K.

S3. Refinement

Reflections were measured for the full sphere. The camera distance of 60 mm was presumed to ??cause a problem??, with the peak separation along the longest c axis being 53.536 (3) Å when Mo Kα radiation was used. However, a capillary collimator (causing total external reflection) gave a clear peak separation even for relatively strong reflections (Fig.4), and the peak intensities were properly integrated. The data were processed with XPREP (Bruker, 2001), and the merging processes resulted in R_int values of 0.039 and 0.041 for the orthorhombic and tetragonal systems, respectively. The mean value of |E²-1| was 0.548, where the theoretical values of 0.938 and 0.736 were expected for centric and acentric space groups, respectively (Iwasaki & Ito, 1977).

The crystal system could not be determined at the early stage of the analysis, but the solution was finally obtained from the space group P2₁2₁2₁ using the dual-spacing recycling method (Sheldrick & Gould, 1996). ??The orthorhombic lattice with a and b axes equal in length was emulating tetragonal.?? The test for twinning using XPREP (Bruker, 2001) showed a sign of 'partial merohedral twinning'. Moreover, straightforward refinements did not converge for the solved structure. Therefore, twinning with the a and b axes swapped was accounted for in the refinement using SHELXL (Sheldrick, 1997). The ratio of twinning was 0.492 (1). H atoms were ?placed on the basis of their ideal positions and refined as riding atoms??.

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART (Bruker, 1998); data reduction: SAINTPLUS (Bruker, 1998); program(s) used to solve structure: SHELXD (Seldrick & Gould, 1996); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PARST (Nardelli, 1983).

Figures

	Fig. 1. The structure of cis,cis-CS. The component of the asymmetric unit of (I) was drawn with displacement ellipsoids at the 50% probability level.
	Fig. 2. The peptide backbone. Side chains have been omitted for clarity. The closed bonds around the Pro residues indicate the cis-amide bonds.
	Fig. 3. A superposition of the four molecules of cis,cis-CS in the three crystal forms.
	Fig. 4. A CCD image and peak profile along the longest c axis. (a) Layered spots showing the longest c axis. The peak profiles (b) and (c) were produced along the layers indicated in (a) by arrows b and c, respectively.

cis,cis-Ceratospongamide, N,N-dimethylacetamide hemisolvate cyclo(–Ile-Oxz-Phe-Pro-Thz-Phe-Pro-)

Crystal data

C41H49N7O6S·0.5C4H9NO	Dx = 1.267 Mg m^−3
Mr = 811.51	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 8337 reflections
a = 12.6034 (7) Å	θ = 2.3–27.7°
b = 12.6075 (7) Å	µ = 0.13 mm^−1
c = 53.536 (3) Å	T = 90 K
V = 8506.7 (8) Å^3	Plate, colorless
Z = 8	0.45 × 0.30 × 0.10 mm
F(000) = 3456

Data collection

Bruker AXS SMART APEX area detector diffractometer	20493 independent reflections
Radiation source: MacScience M18XCE rotating anode	20401 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
Detector resolution: 8.366 pixels mm^-1	θmax = 28.3°, θmin = 1.1°
ω scan	h = −16→16
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	k = −16→16
Tmin = 0.883, Tmax = 0.987	l = −71→70
102830 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.050	H-atom parameters constrained
wR(F^2) = 0.127	w = 1/[σ^2(Fo^2) + (0.0783P)^2 + 1.9396P] where P = (Fo^2 + 2Fc^2)/3
S = 1.16	(Δ/σ)max = 0.012
20493 reflections	Δρmax = 0.86 e Å^−3
1046 parameters	Δρmin = −0.27 e Å^−3
0 restraints	Absolute structure: (Flack, 1983), 8904 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.09 (6)

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.

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 (Ų)

	x	y	z	Uiso*/Ueq
N_11	1.0954 (2)	0.9757 (2)	−0.07393 (5)	0.0237 (5)
H1_11	1.0386	0.9694	−0.0834	0.028*
CA_11	1.1023 (2)	1.0612 (2)	−0.05547 (5)	0.0203 (5)
H2_11	1.1789	1.0722	−0.0513	0.024*
CB_11	1.0566 (2)	1.1684 (2)	−0.06495 (5)	0.0213 (5)
H3_11	1.0612	1.2203	−0.0509	0.026*
CG2_11	1.1257 (3)	1.2099 (3)	−0.08609 (6)	0.0312 (7)
H4_11	1.1995	1.2142	−0.0804	0.047*
H5_11	1.1011	1.2805	−0.0911	0.047*
H6_11	1.1210	1.1616	−0.1004	0.047*
CG1_11	0.9397 (3)	1.1598 (3)	−0.07247 (7)	0.0275 (6)
H7_11	0.9347	1.1173	−0.0880	0.033*
H8_11	0.9010	1.1210	−0.0592	0.033*
CD_11	0.8857 (3)	1.2654 (3)	−0.07672 (8)	0.0391 (8)
H9_11	0.8116	1.2536	−0.0815	0.059*
H10_11	0.9222	1.3038	−0.0901	0.059*
H11_11	0.8884	1.3074	−0.0613	0.059*
C3_12	1.0449 (2)	1.0285 (2)	−0.03183 (5)	0.0196 (5)
N_12	0.9768 (2)	0.9570 (2)	−0.02982 (5)	0.0227 (5)
CA_12	0.9383 (2)	0.9629 (2)	−0.00380 (5)	0.0208 (5)
H1_12	0.9553	0.8950	0.0050	0.025*
CB_12	1.0011 (2)	1.0548 (2)	0.00859 (5)	0.0203 (5)
H2_12	0.9511	1.1125	0.0137	0.024*
OG1_12	1.06879 (18)	1.09188 (19)	−0.01193 (4)	0.0245 (5)
CG2_12	1.0707 (3)	1.0249 (3)	0.03038 (6)	0.0261 (6)
H3_12	1.1069	1.0883	0.0367	0.039*
H4_12	1.1235	0.9728	0.0249	0.039*
H5_12	1.0270	0.9942	0.0437	0.039*
C_12	0.8192 (2)	0.9837 (2)	−0.00210 (6)	0.0220 (6)
O_12	0.7757 (2)	0.9947 (2)	0.01791 (4)	0.0326 (5)
N_13	0.7684 (2)	0.9918 (2)	−0.02427 (5)	0.0228 (5)
H1_13	0.8044	0.9807	−0.0381	0.027*
CA_13	0.6560 (2)	1.0184 (3)	−0.02602 (5)	0.0221 (6)
H2_13	0.6146	0.9780	−0.0132	0.026*
CB_13	0.6395 (2)	1.1383 (2)	−0.02243 (6)	0.0225 (5)
H3_13	0.6658	1.1595	−0.0057	0.027*
H4_13	0.6808	1.1775	−0.0352	0.027*
CG_13	0.5221 (2)	1.1672 (2)	−0.02479 (6)	0.0243 (6)
CD1_13	0.4513 (3)	1.1447 (3)	−0.00601 (7)	0.0318 (7)
H5_13	0.4751	1.1101	0.0087	0.038*
CE1_13	0.3438 (3)	1.1729 (3)	−0.00848 (7)	0.0355 (8)
H6_13	0.2950	1.1557	0.0044	0.043*
CZ_13	0.3092 (3)	1.2247 (3)	−0.02927 (7)	0.0346 (8)
H7_13	0.2365	1.2438	−0.0308	0.042*
CE2_13	0.3808 (3)	1.2499 (3)	−0.04855 (7)	0.0348 (7)
H8_13	0.3574	1.2879	−0.0629	0.042*
CD2_13	0.4862 (3)	1.2186 (2)	−0.04641 (6)	0.0248 (6)
H9_13	0.5342	1.2322	−0.0597	0.030*
C_13	0.6208 (2)	0.9862 (3)	−0.05250 (6)	0.0235 (6)
O_13	0.6546 (2)	1.0365 (2)	−0.07044 (4)	0.0331 (5)
N_14	0.5565 (2)	0.9029 (2)	−0.05508 (5)	0.0204 (5)
CA_14	0.5234 (2)	0.8289 (2)	−0.03504 (6)	0.0223 (6)
H1_14	0.4851	0.8675	−0.0215	0.027*
CB_14	0.4480 (2)	0.7541 (3)	−0.04915 (6)	0.0262 (6)
H2_14	0.3746	0.7820	−0.0491	0.031*
H3_14	0.4482	0.6824	−0.0416	0.031*
CG_14	0.4930 (3)	0.7513 (3)	−0.07594 (6)	0.0312 (7)
H4_14	0.5539	0.7019	−0.0772	0.037*
H5_14	0.4380	0.7298	−0.0881	0.037*
CD_14	0.5280 (3)	0.8657 (3)	−0.08026 (6)	0.0295 (7)
H6_14	0.5898	0.8690	−0.0917	0.035*
H7_14	0.4695	0.9086	−0.0874	0.035*
C3_15	0.6203 (2)	0.7721 (2)	−0.02484 (5)	0.0193 (5)
N_15	0.70147 (19)	0.7452 (2)	−0.03833 (5)	0.0210 (5)
CA_15	0.7759 (2)	0.6943 (3)	−0.02420 (6)	0.0222 (6)
CB_15	0.7523 (2)	0.6803 (2)	0.00046 (5)	0.0210 (5)
H1_15	0.7955	0.6447	0.0123	0.025*
SG_15	0.63120 (5)	0.73790 (6)	0.006472 (12)	0.01943 (13)
C_15	0.8797 (2)	0.6640 (2)	−0.03552 (5)	0.0201 (5)
O_15	0.95088 (18)	0.6215 (2)	−0.02345 (4)	0.0288 (5)
N_16	0.8880 (2)	0.6919 (2)	−0.05976 (5)	0.0246 (5)
H1_16	0.8318	0.7176	−0.0674	0.030*
CA_16	0.9864 (2)	0.6809 (2)	−0.07371 (5)	0.0223 (5)
H2_16	1.0471	0.7082	−0.0635	0.027*
C_16	0.9728 (2)	0.7488 (3)	−0.09714 (5)	0.0254 (6)
O_16	0.88736 (18)	0.7489 (2)	−0.10802 (4)	0.0344 (5)
CB_16	1.0071 (3)	0.5632 (3)	−0.08124 (6)	0.0287 (7)
H3_16	0.9964	0.5172	−0.0665	0.034*
H4_16	0.9551	0.5418	−0.0941	0.034*
CG_16	1.1180 (2)	0.5463 (2)	−0.09125 (6)	0.0220 (6)
CD1_16	1.1374 (3)	0.5466 (3)	−0.11633 (6)	0.0286 (7)
H5_16	1.0804	0.5561	−0.1277	0.034*
CE1_16	1.2412 (4)	0.5329 (3)	−0.12540 (7)	0.0358 (8)
H6_16	1.2547	0.5323	−0.1429	0.043*
CZ_16	1.3242 (3)	0.5201 (3)	−0.10837 (10)	0.0434 (10)
H7_16	1.3951	0.5133	−0.1142	0.052*
CE2_16	1.3037 (3)	0.5174 (3)	−0.08353 (9)	0.0410 (10)
H8_16	1.3601	0.5064	−0.0720	0.049*
CD2_16	1.2012 (3)	0.5306 (3)	−0.07473 (7)	0.0315 (7)
H9_16	1.1878	0.5288	−0.0573	0.038*
N_17	1.05478 (19)	0.8074 (2)	−0.10558 (4)	0.0193 (5)
CA_17	1.1625 (2)	0.8155 (2)	−0.09506 (5)	0.0177 (5)
H1_17	1.1833	0.7468	−0.0871	0.021*
CB_17	1.2300 (2)	0.8356 (2)	−0.11824 (5)	0.0236 (6)
H2_17	1.2481	0.7682	−0.1267	0.028*
H3_17	1.2963	0.8733	−0.1139	0.028*
CG_17	1.1582 (3)	0.9050 (3)	−0.13484 (6)	0.0257 (6)
H4_17	1.1597	0.9800	−0.1294	0.031*
H5_17	1.1796	0.9007	−0.1526	0.031*
CD_17	1.0489 (3)	0.8562 (3)	−0.13078 (6)	0.0270 (6)
H6_17	0.9929	0.9113	−0.1314	0.032*
H7_17	1.0335	0.8019	−0.1437	0.032*
C_17	1.1757 (2)	0.9071 (2)	−0.07638 (5)	0.0194 (5)
O_17	1.2583 (2)	0.9164 (2)	−0.06496 (6)	0.0429 (7)
N_21	0.2861 (2)	0.2251 (2)	−0.17215 (4)	0.0216 (5)
H1_21	0.2991	0.2736	−0.1607	0.026*
CA_21	0.1910 (3)	0.2355 (4)	−0.18764 (6)	0.0330 (8)
H2_21	0.1567	0.1649	−0.1904	0.040*
CB_21	0.1098 (3)	0.3170 (4)	−0.17379 (7)	0.0376 (8)
H3_21	0.1485	0.3848	−0.1704	0.045*
CG2_21	0.0137 (3)	0.3420 (4)	−0.19044 (8)	0.0472 (10)
H4_21	0.0382	0.3730	−0.2062	0.071*
H5_21	−0.0329	0.3924	−0.1819	0.071*
H6_21	−0.0255	0.2764	−0.1939	0.071*
CG1_21	0.0761 (3)	0.2678 (3)	−0.14821 (7)	0.0357 (7)
H7_21	0.1401	0.2583	−0.1377	0.043*
H8_21	0.0285	0.3181	−0.1395	0.043*
CD_21	0.0212 (4)	0.1641 (3)	−0.15071 (8)	0.0434 (9)
H9_21	0.0022	0.1375	−0.1341	0.065*
H10_21	0.0685	0.1133	−0.1590	0.065*
H11_21	−0.0433	0.1732	−0.1607	0.065*
C3_22	0.2200 (2)	0.2868 (3)	−0.21226 (5)	0.0226 (6)
N_22	0.2919 (2)	0.3552 (2)	−0.21507 (5)	0.0246 (5)
CA_22	0.2848 (2)	0.3903 (2)	−0.24106 (5)	0.0184 (5)
H1_22	0.3516	0.3706	−0.2500	0.022*
CB_22	0.1899 (2)	0.3273 (2)	−0.25270 (5)	0.0209 (6)
H2_22	0.1305	0.3771	−0.2567	0.025*
OG1_22	0.15892 (17)	0.25733 (19)	−0.23197 (4)	0.0235 (4)
CG2_22	0.2156 (3)	0.2605 (3)	−0.27529 (5)	0.0262 (6)
H3_22	0.1511	0.2248	−0.2811	0.039*
H4_22	0.2689	0.2072	−0.2708	0.039*
H5_22	0.2434	0.3059	−0.2886	0.039*
C_22	0.2660 (2)	0.5101 (3)	−0.24386 (5)	0.0224 (6)
O_22	0.2623 (2)	0.5508 (2)	−0.26429 (4)	0.0366 (6)
N_23	0.2512 (2)	0.5611 (2)	−0.22214 (5)	0.0277 (6)
H1_23	0.2549	0.5248	−0.2081	0.033*
CA_23	0.2295 (2)	0.6732 (3)	−0.22093 (5)	0.0211 (5)
H2_23	0.2694	0.7110	−0.2344	0.025*
CB_23	0.1091 (2)	0.6951 (3)	−0.22366 (6)	0.0248 (6)
H3_23	0.0837	0.6639	−0.2395	0.030*
H4_23	0.0708	0.6597	−0.2098	0.030*
CG_23	0.0831 (2)	0.8120 (3)	−0.22338 (6)	0.0261 (6)
CD1_23	0.0287 (3)	0.8568 (3)	−0.20365 (6)	0.0302 (7)
H5_23	0.0088	0.8141	−0.1898	0.036*
CE1_23	0.0030 (3)	0.9639 (3)	−0.20392 (7)	0.0393 (9)
H6_23	−0.0364	0.9936	−0.1905	0.047*
CZ_23	0.0339 (3)	1.0262 (3)	−0.22321 (8)	0.0370 (8)
H7_23	0.0172	1.0997	−0.2231	0.044*
CE2_23	0.0897 (3)	0.9837 (3)	−0.24310 (8)	0.0420 (9)
H8_23	0.1104	1.0275	−0.2567	0.050*
CD2_23	0.1152 (3)	0.8766 (3)	−0.24302 (7)	0.0333 (7)
H9_23	0.1547	0.8473	−0.2565	0.040*
C_23	0.2689 (2)	0.7105 (2)	−0.19511 (5)	0.0207 (5)
O_23	0.2188 (2)	0.6862 (2)	−0.17656 (4)	0.0338 (5)
N_24	0.36046 (19)	0.7647 (2)	−0.19413 (4)	0.0198 (4)
CA_24	0.4296 (2)	0.7944 (2)	−0.21538 (5)	0.0185 (5)
H1_24	0.3878	0.8312	−0.2287	0.022*
CB_24	0.5078 (2)	0.8724 (2)	−0.20263 (6)	0.0226 (6)
H2_24	0.5766	0.8745	−0.2116	0.027*
H3_24	0.4779	0.9450	−0.2019	0.027*
CG_24	0.5207 (2)	0.8253 (3)	−0.17635 (5)	0.0233 (6)
H4_24	0.5713	0.7652	−0.1764	0.028*
H5_24	0.5458	0.8796	−0.1644	0.028*
CD_24	0.4090 (2)	0.7881 (2)	−0.16985 (5)	0.0204 (5)
H6_24	0.4113	0.7238	−0.1592	0.025*
H7_24	0.3692	0.8443	−0.1610	0.025*
C3_25	0.4847 (2)	0.6971 (2)	−0.22575 (5)	0.0184 (5)
N_25	0.5111 (2)	0.61612 (19)	−0.21243 (4)	0.0192 (5)
CA_25	0.5615 (2)	0.5411 (2)	−0.22698 (5)	0.0203 (5)
CB_25	0.5773 (2)	0.5669 (2)	−0.25135 (5)	0.0175 (5)
H1_25	0.6143	0.5249	−0.2632	0.021*
SG_25	0.51953 (6)	0.68767 (6)	−0.257144 (11)	0.01896 (13)
C_25	0.5937 (2)	0.4365 (2)	−0.21589 (5)	0.0204 (5)
O_25	0.63395 (19)	0.36627 (18)	−0.22882 (4)	0.0245 (4)
N_26	0.5708 (2)	0.42640 (18)	−0.19163 (4)	0.0193 (5)
H1_26	0.5477	0.4819	−0.1833	0.023*
CA_26	0.5834 (2)	0.3254 (2)	−0.17867 (5)	0.0185 (5)
H2_26	0.5537	0.2661	−0.1889	0.022*
CB_26	0.7042 (2)	0.3062 (3)	−0.17320 (6)	0.0249 (6)
H3_26	0.7448	0.3133	−0.1889	0.030*
H4_26	0.7300	0.3612	−0.1615	0.030*
CG_26	0.7247 (2)	0.1978 (3)	−0.16210 (5)	0.0214 (6)
CD1_26	0.7339 (2)	0.1088 (3)	−0.17757 (6)	0.0267 (6)
H5_26	0.7287	0.1167	−0.1952	0.032*
CE1_26	0.7508 (3)	0.0085 (3)	−0.16719 (8)	0.0364 (8)
H6_26	0.7584	−0.0516	−0.1777	0.044*
CZ_26	0.7565 (3)	−0.0031 (4)	−0.14139 (8)	0.0393 (9)
H7_26	0.7675	−0.0713	−0.1343	0.047*
CE2_26	0.7461 (3)	0.0844 (3)	−0.12604 (6)	0.0334 (7)
H8_26	0.7499	0.0761	−0.1084	0.040*
CD2_26	0.7300 (2)	0.1838 (3)	−0.13624 (5)	0.0263 (6)
H9_26	0.7225	0.2434	−0.1255	0.032*
C_26	0.5254 (2)	0.3340 (2)	−0.15400 (5)	0.0192 (5)
O_26	0.5304 (2)	0.41646 (18)	−0.14181 (4)	0.0273 (5)
N_27	0.47048 (19)	0.24794 (19)	−0.14544 (4)	0.0177 (4)
CA_27	0.4539 (2)	0.1465 (2)	−0.15803 (5)	0.0161 (5)
H1_27	0.5179	0.1278	−0.1682	0.019*
CB_27	0.4428 (3)	0.0692 (2)	−0.13593 (6)	0.0246 (6)
H2_27	0.4009	0.0060	−0.1407	0.030*
H3_27	0.5132	0.0461	−0.1298	0.030*
CG_27	0.3844 (3)	0.1357 (3)	−0.11614 (5)	0.0241 (6)
H4_27	0.3969	0.1072	−0.0992	0.029*
H5_27	0.3071	0.1372	−0.1194	0.029*
CD_27	0.4335 (3)	0.2468 (3)	−0.11907 (5)	0.0243 (6)
H6_27	0.3800	0.3029	−0.1161	0.029*
H7_27	0.4935	0.2569	−0.1074	0.029*
C_27	0.3533 (2)	0.1448 (3)	−0.17474 (5)	0.0233 (6)
O_27	0.3397 (2)	0.0706 (3)	−0.18887 (5)	0.0444 (7)
O1_31	0.8734 (5)	0.4650 (4)	−0.13343 (11)	0.115 (3)
C1_31	0.8190 (5)	0.5436 (6)	−0.14094 (13)	0.0780 (19)
C2_31	0.8236 (8)	0.6133 (6)	−0.16272 (11)	0.092 (2)
H1_31	0.7660	0.6654	−0.1618	0.138*
H2_31	0.8158	0.5710	−0.1780	0.138*
H3_31	0.8920	0.6503	−0.1630	0.138*
N1_31	0.7347 (4)	0.5627 (5)	−0.12776 (12)	0.087 (2)
C3_31	0.7181 (4)	0.4969 (4)	−0.10277 (11)	0.0585 (13)
H4_31	0.6522	0.5195	−0.0947	0.088*
H5_31	0.7780	0.5095	−0.0915	0.088*
H6_31	0.7138	0.4212	−0.1067	0.088*
C4_31	0.6558 (4)	0.6504 (5)	−0.12969 (12)	0.0631 (14)
H7_31	0.6017	0.6418	−0.1167	0.095*
H8_31	0.6220	0.6484	−0.1462	0.095*
H9_31	0.6918	0.7186	−0.1275	0.095*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N_11	0.0177 (11)	0.0296 (14)	0.0238 (12)	0.0017 (10)	0.0001 (9)	−0.0130 (10)
CA_11	0.0143 (12)	0.0266 (15)	0.0200 (12)	0.0036 (10)	0.0020 (10)	−0.0054 (11)
CB_11	0.0235 (13)	0.0204 (14)	0.0200 (12)	−0.0033 (11)	0.0049 (10)	0.0000 (10)
CG2_11	0.0338 (16)	0.0401 (18)	0.0198 (13)	−0.0094 (14)	0.0040 (12)	0.0026 (12)
CG1_11	0.0227 (14)	0.0197 (14)	0.0399 (17)	0.0076 (11)	0.0020 (13)	0.0003 (12)
CD_11	0.042 (2)	0.0285 (18)	0.0467 (19)	0.0184 (15)	−0.0022 (16)	0.0036 (15)
C3_12	0.0175 (13)	0.0206 (13)	0.0207 (12)	0.0084 (10)	0.0010 (10)	−0.0056 (10)
N_12	0.0212 (11)	0.0206 (12)	0.0264 (11)	0.0085 (10)	0.0048 (10)	−0.0048 (9)
CA_12	0.0203 (13)	0.0208 (13)	0.0212 (13)	0.0007 (10)	−0.0001 (11)	−0.0013 (11)
CB_12	0.0176 (13)	0.0189 (12)	0.0245 (13)	0.0024 (10)	0.0033 (10)	−0.0009 (10)
OG1_12	0.0287 (11)	0.0298 (11)	0.0150 (9)	−0.0052 (9)	0.0046 (8)	−0.0055 (8)
CG2_12	0.0307 (16)	0.0260 (15)	0.0217 (13)	0.0018 (12)	−0.0073 (12)	0.0012 (11)
C_12	0.0209 (13)	0.0193 (13)	0.0257 (13)	−0.0024 (10)	0.0042 (11)	0.0036 (11)
O_12	0.0291 (12)	0.0439 (14)	0.0247 (11)	−0.0049 (11)	0.0012 (9)	−0.0009 (10)
N_13	0.0222 (12)	0.0230 (12)	0.0232 (12)	0.0030 (10)	0.0036 (10)	−0.0008 (10)
CA_13	0.0182 (13)	0.0281 (15)	0.0198 (12)	−0.0030 (11)	0.0043 (10)	−0.0004 (11)
CB_13	0.0171 (13)	0.0195 (13)	0.0310 (14)	0.0006 (11)	0.0004 (11)	0.0001 (11)
CG_13	0.0212 (13)	0.0176 (13)	0.0340 (14)	−0.0044 (11)	−0.0035 (12)	−0.0096 (11)
CD1_13	0.0299 (17)	0.0288 (16)	0.0367 (17)	−0.0014 (13)	0.0009 (14)	−0.0069 (14)
CE1_13	0.0278 (16)	0.0309 (17)	0.048 (2)	−0.0015 (13)	0.0078 (15)	−0.0085 (15)
CZ_13	0.0223 (15)	0.0355 (18)	0.0462 (19)	0.0026 (13)	−0.0048 (13)	−0.0218 (15)
CE2_13	0.0379 (18)	0.0326 (17)	0.0341 (16)	0.0020 (15)	−0.0132 (14)	−0.0129 (14)
CD2_13	0.0289 (15)	0.0184 (13)	0.0270 (13)	−0.0036 (11)	−0.0047 (12)	−0.0112 (11)
C_13	0.0211 (13)	0.0251 (14)	0.0243 (13)	0.0028 (11)	0.0003 (11)	−0.0013 (11)
O_13	0.0407 (14)	0.0333 (13)	0.0253 (11)	−0.0151 (11)	0.0089 (10)	0.0021 (9)
N_14	0.0206 (11)	0.0198 (12)	0.0210 (11)	−0.0010 (9)	−0.0026 (9)	0.0051 (9)
CA_14	0.0137 (12)	0.0243 (14)	0.0289 (13)	−0.0017 (11)	0.0025 (11)	0.0060 (11)
CB_14	0.0154 (12)	0.0272 (15)	0.0361 (15)	−0.0054 (11)	−0.0100 (11)	0.0058 (13)
CG_14	0.0308 (16)	0.0302 (16)	0.0325 (15)	−0.0076 (14)	−0.0065 (13)	0.0007 (13)
CD_14	0.0277 (16)	0.0330 (17)	0.0279 (15)	−0.0052 (13)	−0.0008 (12)	−0.0009 (12)
C3_15	0.0173 (12)	0.0184 (13)	0.0223 (12)	−0.0045 (10)	−0.0037 (10)	0.0042 (10)
N_15	0.0177 (11)	0.0216 (12)	0.0238 (11)	−0.0060 (10)	0.0030 (9)	−0.0021 (10)
CA_15	0.0099 (11)	0.0276 (15)	0.0292 (14)	−0.0050 (11)	0.0067 (10)	−0.0023 (12)
CB_15	0.0140 (12)	0.0212 (13)	0.0279 (13)	−0.0022 (10)	−0.0017 (10)	0.0018 (11)
SG_15	0.0137 (3)	0.0237 (3)	0.0209 (3)	−0.0003 (3)	0.0013 (2)	0.0006 (3)
C_15	0.0128 (12)	0.0194 (13)	0.0282 (13)	−0.0035 (10)	0.0074 (10)	−0.0053 (10)
O_15	0.0196 (10)	0.0353 (12)	0.0314 (11)	−0.0001 (9)	−0.0012 (9)	−0.0008 (10)
N_16	0.0163 (11)	0.0333 (14)	0.0242 (11)	−0.0020 (10)	0.0019 (9)	−0.0044 (11)
CA_16	0.0160 (12)	0.0261 (14)	0.0247 (12)	−0.0048 (11)	−0.0003 (10)	−0.0046 (11)
C_16	0.0239 (14)	0.0281 (15)	0.0241 (13)	0.0011 (12)	0.0020 (11)	−0.0096 (12)
O_16	0.0204 (11)	0.0547 (16)	0.0282 (11)	−0.0095 (11)	−0.0045 (9)	−0.0031 (11)
CB_16	0.0293 (16)	0.0237 (14)	0.0331 (15)	−0.0106 (12)	0.0067 (13)	−0.0083 (12)
CG_16	0.0231 (14)	0.0142 (12)	0.0287 (14)	−0.0012 (10)	−0.0018 (11)	−0.0037 (11)
CD1_16	0.0335 (17)	0.0258 (15)	0.0264 (14)	0.0047 (13)	−0.0085 (13)	−0.0008 (12)
CE1_16	0.052 (2)	0.0284 (17)	0.0274 (16)	0.0002 (16)	0.0121 (15)	−0.0044 (13)
CZ_16	0.0203 (16)	0.0208 (16)	0.089 (3)	0.0007 (12)	0.0039 (18)	−0.0088 (18)
CE2_16	0.0294 (17)	0.0210 (16)	0.073 (3)	0.0056 (13)	−0.0244 (18)	0.0013 (17)
CD2_16	0.0382 (18)	0.0239 (15)	0.0323 (16)	−0.0016 (13)	−0.0111 (14)	−0.0016 (13)
N_17	0.0166 (10)	0.0229 (12)	0.0183 (10)	0.0002 (9)	−0.0030 (8)	−0.0049 (9)
CA_17	0.0136 (11)	0.0189 (12)	0.0205 (12)	0.0013 (10)	0.0011 (9)	−0.0059 (10)
CB_17	0.0244 (14)	0.0218 (14)	0.0245 (13)	0.0039 (11)	0.0027 (11)	−0.0053 (11)
CG_17	0.0251 (15)	0.0259 (15)	0.0262 (14)	−0.0002 (12)	0.0036 (12)	0.0036 (12)
CD_17	0.0244 (15)	0.0346 (17)	0.0220 (13)	0.0056 (13)	−0.0057 (11)	0.0003 (12)
C_17	0.0201 (13)	0.0215 (13)	0.0167 (11)	−0.0044 (10)	−0.0013 (10)	−0.0066 (10)
O_17	0.0307 (13)	0.0363 (14)	0.0617 (17)	0.0171 (11)	−0.0212 (12)	−0.0216 (13)
N_21	0.0211 (12)	0.0289 (13)	0.0148 (10)	0.0005 (10)	−0.0040 (9)	0.0030 (9)
CA_21	0.0229 (14)	0.058 (2)	0.0181 (13)	−0.0009 (15)	−0.0031 (11)	0.0130 (14)
CB_21	0.0264 (16)	0.056 (2)	0.0304 (15)	−0.0005 (16)	0.0026 (13)	0.0153 (16)
CG2_21	0.0358 (19)	0.067 (3)	0.0386 (19)	0.0175 (19)	−0.0063 (16)	0.0095 (19)
CG1_21	0.0336 (18)	0.044 (2)	0.0298 (15)	0.0049 (15)	0.0011 (13)	−0.0013 (15)
CD_21	0.044 (2)	0.044 (2)	0.0431 (19)	−0.0036 (17)	−0.0167 (17)	−0.0001 (17)
C3_22	0.0193 (13)	0.0325 (16)	0.0159 (12)	0.0088 (11)	−0.0056 (10)	0.0046 (11)
N_22	0.0188 (12)	0.0339 (14)	0.0211 (11)	0.0030 (10)	−0.0045 (9)	0.0040 (10)
CA_22	0.0114 (11)	0.0254 (14)	0.0184 (12)	0.0032 (10)	0.0019 (9)	−0.0002 (11)
CB_22	0.0219 (13)	0.0240 (14)	0.0168 (11)	0.0024 (11)	0.0019 (10)	0.0061 (11)
OG1_22	0.0276 (10)	0.0279 (11)	0.0150 (8)	−0.0016 (9)	−0.0032 (8)	0.0010 (8)
CG2_22	0.0260 (14)	0.0327 (16)	0.0199 (12)	0.0020 (13)	−0.0041 (11)	0.0000 (12)
C_22	0.0194 (13)	0.0294 (15)	0.0185 (13)	−0.0013 (11)	−0.0004 (11)	0.0023 (11)
O_22	0.0552 (17)	0.0347 (13)	0.0199 (10)	−0.0023 (12)	0.0024 (10)	0.0007 (9)
N_23	0.0335 (15)	0.0286 (14)	0.0211 (11)	0.0008 (12)	−0.0030 (10)	0.0044 (10)
CA_23	0.0239 (14)	0.0267 (15)	0.0126 (11)	−0.0032 (11)	0.0003 (10)	−0.0023 (10)
CB_23	0.0211 (14)	0.0220 (14)	0.0314 (14)	−0.0049 (11)	−0.0058 (11)	−0.0012 (12)
CG_23	0.0194 (13)	0.0291 (16)	0.0298 (14)	−0.0011 (12)	−0.0094 (11)	−0.0001 (13)
CD1_23	0.0272 (15)	0.0355 (17)	0.0280 (14)	−0.0016 (13)	−0.0063 (12)	−0.0002 (13)
CE1_23	0.036 (2)	0.044 (2)	0.0381 (18)	0.0077 (16)	−0.0122 (15)	−0.0171 (16)
CZ_23	0.0280 (17)	0.0234 (16)	0.060 (2)	0.0018 (13)	−0.0161 (16)	−0.0077 (15)
CE2_23	0.037 (2)	0.044 (2)	0.045 (2)	−0.0067 (16)	−0.0066 (17)	0.0135 (18)
CD2_23	0.0245 (15)	0.0420 (19)	0.0336 (16)	−0.0006 (14)	0.0030 (13)	0.0014 (15)
C_23	0.0209 (13)	0.0191 (13)	0.0221 (12)	0.0033 (10)	−0.0004 (11)	−0.0027 (10)
O_23	0.0314 (12)	0.0477 (15)	0.0223 (10)	−0.0067 (11)	0.0042 (9)	−0.0003 (10)
N_24	0.0206 (11)	0.0215 (12)	0.0173 (10)	0.0006 (10)	−0.0008 (9)	−0.0013 (9)
CA_24	0.0255 (14)	0.0181 (13)	0.0120 (10)	0.0002 (10)	−0.0015 (10)	0.0014 (9)
CB_24	0.0222 (14)	0.0190 (13)	0.0265 (13)	−0.0036 (11)	0.0002 (11)	−0.0039 (11)
CG_24	0.0193 (12)	0.0286 (15)	0.0219 (12)	−0.0033 (12)	−0.0004 (11)	−0.0078 (11)
CD_24	0.0241 (14)	0.0222 (14)	0.0150 (11)	−0.0002 (11)	0.0008 (10)	−0.0009 (10)
C3_25	0.0227 (12)	0.0214 (13)	0.0111 (10)	−0.0053 (11)	0.0076 (10)	−0.0047 (10)
N_25	0.0219 (11)	0.0183 (11)	0.0174 (10)	−0.0075 (9)	0.0030 (9)	−0.0002 (8)
CA_25	0.0216 (13)	0.0182 (13)	0.0211 (13)	−0.0027 (11)	0.0012 (10)	0.0012 (10)
CB_25	0.0223 (13)	0.0114 (12)	0.0187 (12)	0.0022 (9)	−0.0011 (10)	−0.0019 (9)
SG_25	0.0247 (3)	0.0192 (3)	0.0129 (3)	−0.0007 (3)	0.0021 (2)	−0.0006 (2)
C_25	0.0212 (13)	0.0210 (14)	0.0189 (12)	−0.0058 (10)	−0.0001 (10)	−0.0018 (10)
O_25	0.0288 (11)	0.0220 (10)	0.0226 (10)	0.0028 (9)	0.0035 (8)	−0.0010 (8)
N_26	0.0243 (12)	0.0105 (10)	0.0231 (11)	−0.0005 (9)	0.0015 (9)	−0.0037 (9)
CA_26	0.0215 (13)	0.0177 (13)	0.0164 (11)	0.0022 (10)	0.0008 (10)	0.0006 (10)
CB_26	0.0175 (13)	0.0309 (16)	0.0263 (13)	0.0002 (12)	−0.0007 (11)	−0.0012 (12)
CG_26	0.0113 (11)	0.0342 (16)	0.0186 (12)	−0.0011 (11)	0.0027 (9)	−0.0068 (11)
CD1_26	0.0153 (13)	0.0357 (17)	0.0290 (15)	0.0009 (12)	−0.0029 (11)	−0.0093 (13)
CE1_26	0.0257 (16)	0.0341 (19)	0.049 (2)	−0.0005 (14)	0.0015 (15)	−0.0077 (16)
CZ_26	0.0189 (15)	0.044 (2)	0.055 (2)	−0.0002 (14)	−0.0051 (15)	0.0137 (18)
CE2_26	0.0201 (15)	0.053 (2)	0.0274 (15)	0.0027 (14)	0.0006 (12)	0.0027 (15)
CD2_26	0.0162 (12)	0.0437 (18)	0.0192 (12)	0.0091 (13)	−0.0040 (10)	−0.0023 (13)
C_26	0.0193 (12)	0.0216 (13)	0.0166 (11)	−0.0027 (10)	−0.0011 (10)	0.0034 (10)
O_26	0.0400 (13)	0.0224 (11)	0.0194 (9)	−0.0028 (9)	0.0021 (9)	−0.0059 (8)
N_27	0.0218 (11)	0.0146 (10)	0.0168 (9)	0.0019 (9)	−0.0009 (8)	−0.0014 (8)
CA_27	0.0131 (12)	0.0160 (12)	0.0192 (11)	0.0045 (9)	0.0011 (9)	−0.0053 (10)
CB_27	0.0244 (14)	0.0183 (13)	0.0311 (15)	0.0021 (11)	0.0012 (12)	0.0044 (12)
CG_27	0.0278 (15)	0.0269 (15)	0.0177 (12)	0.0006 (12)	0.0029 (11)	0.0034 (11)
CD_27	0.0329 (15)	0.0223 (14)	0.0179 (12)	−0.0053 (12)	0.0093 (11)	−0.0043 (11)
C_27	0.0158 (13)	0.0380 (17)	0.0161 (11)	−0.0076 (12)	0.0017 (10)	−0.0026 (11)
O_27	0.0244 (12)	0.0611 (19)	0.0477 (15)	0.0042 (12)	−0.0062 (11)	−0.0339 (14)
O1_31	0.139 (5)	0.066 (3)	0.141 (4)	0.056 (3)	−0.104 (4)	−0.053 (3)
C1_31	0.065 (4)	0.091 (5)	0.078 (4)	−0.016 (3)	−0.015 (3)	−0.027 (4)
C2_31	0.140 (7)	0.077 (4)	0.058 (3)	−0.020 (4)	−0.035 (4)	−0.006 (3)
N1_31	0.035 (2)	0.112 (5)	0.116 (4)	−0.026 (3)	−0.003 (2)	−0.076 (4)
C3_31	0.047 (3)	0.041 (2)	0.087 (4)	0.000 (2)	−0.033 (3)	0.006 (2)
C4_31	0.047 (3)	0.058 (3)	0.084 (4)	0.007 (2)	−0.017 (3)	0.020 (3)

Geometric parameters (Å, º)

N_11—Ca_11	1.465 (4)	Cb_21—Cg1_21	1.562 (6)
N_11—C_17	1.338 (4)	Cb_21—H3_21	1.001
N_11—H1_11	0.881	Cg2_21—H4_21	0.980
Ca_11—Cb_11	1.554 (4)	Cg2_21—H5_21	0.979
Ca_11—C3_12	1.515 (4)	Cg2_21—H6_21	0.981
Ca_11—H2_11	1.001	Cg1_21—Cd_21	1.485 (6)
Cb_11—Cg2_11	1.521 (4)	Cg1_21—H7_21	0.991
Cb_11—Cg1_11	1.531 (5)	Cg1_21—H8_21	0.990
Cb_11—H3_11	0.999	Cd_21—H9_21	0.980
Cg2_11—H4_11	0.980	Cd_21—H10_21	0.981
Cg2_11—H5_11	0.980	Cd_21—H11_21	0.980
Cg2_11—H6_11	0.980	C3_22—N_22	1.260 (4)
Cg1_11—Cd_11	1.512 (5)	C3_22—Og1_22	1.358 (4)
Cg1_11—H7_11	0.991	N_22—Ca_22	1.463 (4)
Cg1_11—H8_11	0.991	Ca_22—Cb_22	1.565 (4)
Cd_11—H9_11	0.980	Ca_22—C_22	1.536 (5)
Cd_11—H10_11	0.979	Ca_22—H1_22	1.000
Cd_11—H11_11	0.981	Cb_22—Og1_22	1.470 (3)
C3_12—N_12	1.249 (4)	Cb_22—Cg2_22	1.509 (4)
C3_12—Og1_12	1.365 (3)	Cb_22—H2_22	1.000
N_12—Ca_12	1.477 (4)	Cg2_22—H3_22	0.980
Ca_12—Cb_12	1.552 (4)	Cg2_22—H4_22	0.980
Ca_12—C_12	1.526 (4)	Cg2_22—H5_22	0.979
Ca_12—H1_12	1.000	C_22—O_22	1.209 (4)
Cb_12—Og1_12	1.467 (3)	C_22—N_23	1.342 (4)
Cb_12—Cg2_12	1.508 (4)	N_23—Ca_23	1.441 (5)
Cb_12—H2_12	1.001 (3)	N_23—H1_23	0.881
Cg2_12—H3_12	0.981	Ca_23—Cb_23	1.549 (4)
Cg2_12—H4_12	0.980	Ca_23—C_23	1.542 (4)
Cg2_12—H5_12	0.981	Ca_23—H2_23	1.000
C_12—O_12	1.211 (4)	Cb_23—Cg_23	1.510 (5)
C_12—N_13	1.352 (4)	Cb_23—H3_23	0.988
N_13—Ca_13	1.459 (4)	Cb_23—H4_23	0.991
N_13—H1_13	0.880	Cg_23—Cd1_23	1.380 (5)
Ca_13—Cb_13	1.538 (5)	Cg_23—Cd2_23	1.390 (5)
Ca_13—C_13	1.540 (4)	Cd1_23—Ce1_23	1.389 (5)
Ca_13—H2_13	1.001	Cd1_23—H5_23	0.950
Cb_13—Cg_13	1.529 (4)	Ce1_23—Cz_23	1.355 (6)
Cb_13—H3_13	0.992	Ce1_23—H6_23	0.950
Cb_13—H4_13	0.991	Cz_23—Ce2_23	1.384 (6)
Cg_13—Cd1_13	1.374 (5)	Cz_23—H7_23	0.950
Cg_13—Cd2_13	1.402 (4)	Ce2_23—Cd2_23	1.388 (5)
Cd1_13—Ce1_13	1.407 (5)	Ce2_23—H8_23	0.950
Cd1_13—H5_13	0.949	Cd2_23—H9_23	0.951
Ce1_13—Cz_13	1.362 (5)	C_23—O_23	1.216 (4)
Ce1_13—H6_13	0.949	C_23—N_24	1.342 (4)
Cz_13—Ce2_13	1.407 (5)	N_24—Ca_24	1.481 (4)
Cz_13—H7_13	0.951	N_24—Cd_24	1.467 (3)
Ce2_13—Cd2_13	1.390 (5)	Ca_24—Cb_24	1.551 (4)
Ce2_13—H8_13	0.952	Ca_24—C3_25	1.515 (4)
Cd2_13—H9_13	0.950	Ca_24—H1_24	1.001
C_13—O_13	1.227 (4)	Cb_24—Cg_24	1.536 (4)
C_13—N_14	1.334 (4)	Cb_24—H2_24	0.992
N_14—Ca_14	1.482 (4)	Cb_24—H3_24	0.991
N_14—Cd_14	1.472 (4)	Cg_24—Cd_24	1.524 (4)
Ca_14—Cb_14	1.537 (4)	Cg_24—H4_24	0.990
Ca_14—C3_15	1.517 (4)	Cg_24—H5_24	0.989
Ca_14—H1_14	0.998	Cd_24—H6_24	0.992
Cb_14—Cg_14	1.543 (5)	Cd_24—H7_24	0.989
Cb_14—H2_14	0.990	C3_25—N_25	1.289 (4)
Cb_14—H3_14	0.990	C3_25—Sg_25	1.741 (3)
Cg_14—Cd_14	1.526 (5)	N_25—Ca_25	1.380 (4)
Cg_14—H4_14	0.991	Ca_25—Cb_25	1.359 (4)
Cg_14—H5_14	0.989	Ca_25—C_25	1.502 (4)
Cd_14—H6_14	0.992	Cb_25—Sg_25	1.716 (3)
Cd_14—H7_14	0.991	Cb_25—H1_25	0.949
C3_15—N_15	1.297 (4)	C_25—O_25	1.233 (3)
C3_15—Sg_15	1.736 (3)	C_25—N_26	1.337 (3)
N_15—Ca_15	1.365 (4)	N_26—Ca_26	1.459 (3)
Ca_15—Cb_15	1.365 (4)	N_26—H1_26	0.879
Ca_15—C_15	1.492 (4)	Ca_26—Cb_26	1.569 (4)
Cb_15—Sg_15	1.721 (3)	Ca_26—C_26	1.513 (4)
Cb_15—H1_15	0.948	Ca_26—H2_26	0.999
C_15—O_15	1.229 (3)	Cb_26—Cg_26	1.513 (5)
C_15—N_16	1.349 (4)	Cb_26—H3_26	0.988
N_16—Ca_16	1.454 (4)	Cb_26—H4_26	0.989
N_16—H1_16	0.880	Cg_26—Cd1_26	1.399 (5)
Ca_16—C_16	1.528 (4)	Cg_26—Cd2_26	1.397 (4)
Ca_16—Cb_16	1.560 (5)	Cd1_26—Ce1_26	1.398 (5)
Ca_16—H2_16	1.001	Cd1_26—H5_26	0.951
C_16—O_16	1.224 (3)	Ce1_26—Cz_26	1.391 (6)
C_16—N_17	1.348 (4)	Ce1_26—H6_26	0.949
Cb_16—Cg_16	1.512 (5)	Cz_26—Ce2_26	1.382 (6)
Cb_16—H3_16	0.989	Cz_26—H7_26	0.950
Cb_16—H4_16	0.988	Ce2_26—Cd2_26	1.382 (5)
Cg_16—Cd1_16	1.365 (5)	Ce2_26—H8_26	0.951
Cg_16—Cd2_16	1.386 (5)	Cd2_26—H9_26	0.951
Cd1_16—Ce1_16	1.406 (6)	C_26—O_26	1.229 (3)
Cd1_16—H5_16	0.949	C_26—N_27	1.366 (4)
Ce1_16—Cz_16	1.397 (6)	N_27—Ca_27	1.461 (4)
Ce1_16—H6_16	0.952	N_27—Cd_27	1.487 (4)
Cz_16—Ce2_16	1.355 (7)	Ca_27—Cb_27	1.539 (4)
Cz_16—H7_16	0.950	Ca_27—C_27	1.552 (4)
Ce2_16—Cd2_16	1.385 (5)	Ca_27—H1_27	1.001
Ce2_16—H8_16	0.952	Cb_27—Cg_27	1.539 (5)
Cd2_16—H9_16	0.949	Cb_27—H2_27	0.989
N_17—Ca_17	1.473 (4)	Cb_27—H3_27	0.990
N_17—Cd_17	1.485 (4)	Cg_27—Cd_27	1.539 (5)
Ca_17—Cb_17	1.526 (4)	Cg_27—H4_27	0.988
Ca_17—C_17	1.537 (4)	Cg_27—H5_27	0.990
Ca_17—H1_17	1.000	Cd_27—H6_27	0.990
Cb_17—Cg_17	1.541 (4)	Cd_27—H7_27	0.989
Cb_17—H2_17	0.990	C_27—O_27	1.215 (5)
Cb_17—H3_17	0.989	O1_31—C1_31	1.270 (9)
Cg_17—Cd_17	1.524 (5)	C1_31—C2_31	1.461 (10)
Cg_17—H4_17	0.990	C1_31—N1_31	1.298 (9)
Cg_17—H5_17	0.990	C2_31—H1_31	0.980
Cd_17—H6_17	0.991	C2_31—H2_31	0.982
Cd_17—H7_17	0.992	C2_31—H3_31	0.980
C_17—O_17	1.213 (4)	N1_31—C3_31	1.588 (9)
N_21—Ca_21	1.463 (4)	N1_31—C4_31	1.491 (8)
N_21—C_27	1.327 (4)	C3_31—H4_31	0.979
N_21—H1_21	0.881	C3_31—H5_31	0.979
Ca_21—Cb_21	1.629 (6)	C3_31—H6_31	0.979
Ca_21—C3_22	1.513 (5)	C4_31—H7_31	0.980
Ca_21—H2_21	1.000	C4_31—H8_31	0.982
Cb_21—Cg2_21	1.536 (6)	C4_31—H9_31	0.979
Ca_11—N_11—C_17	119.8 (2)	Cg2_21—Cb_21—Cg1_21	112.1 (3)
Ca_11—N_11—H1_11	120.2	Cg2_21—Cb_21—H3_21	108.3
C_17—N_11—H1_11	120.0	Cg1_21—Cb_21—H3_21	108.2
N_11—Ca_11—Cb_11	113.4 (2)	Cb_21—Cg2_21—H4_21	109.4
N_11—Ca_11—C3_12	109.6 (2)	Cb_21—Cg2_21—H5_21	109.6
N_11—Ca_11—H2_11	108.1	Cb_21—Cg2_21—H6_21	109.5
Cb_11—Ca_11—C3_12	109.4 (2)	H4_21—Cg2_21—H5_21	109.4
Cb_11—Ca_11—H2_11	108.1	H4_21—Cg2_21—H6_21	109.4
C3_12—Ca_11—H2_11	108.2	H5_21—Cg2_21—H6_21	109.5
Ca_11—Cb_11—Cg2_11	109.3 (2)	Cb_21—Cg1_21—Cd_21	113.4 (3)
Ca_11—Cb_11—Cg1_11	112.4 (2)	Cb_21—Cg1_21—H7_21	108.9
Ca_11—Cb_11—H3_11	107.6	Cb_21—Cg1_21—H8_21	108.9
Cg2_11—Cb_11—Cg1_11	112.3 (3)	Cd_21—Cg1_21—H7_21	108.9
Cg2_11—Cb_11—H3_11	107.6	Cd_21—Cg1_21—H8_21	108.9
Cg1_11—Cb_11—H3_11	107.5	H7_21—Cg1_21—H8_21	107.7
Cb_11—Cg2_11—H4_11	109.3	Cg1_21—Cd_21—H9_21	109.5
Cb_11—Cg2_11—H5_11	109.6	Cg1_21—Cd_21—H10_21	109.4
Cb_11—Cg2_11—H6_11	109.5	Cg1_21—Cd_21—H11_21	109.4
H4_11—Cg2_11—H5_11	109.6	H9_21—Cd_21—H10_21	109.6
H4_11—Cg2_11—H6_11	109.5	H9_21—Cd_21—H11_21	109.4
H5_11—Cg2_11—H6_11	109.3	H10_21—Cd_21—H11_21	109.5
Cb_11—Cg1_11—Cd_11	114.2 (3)	Ca_21—C3_22—N_22	124.8 (3)
Cb_11—Cg1_11—H7_11	108.7	Ca_21—C3_22—Og1_22	115.0 (2)
Cb_11—Cg1_11—H8_11	108.7	N_22—C3_22—Og1_22	120.2 (3)
Cd_11—Cg1_11—H7_11	108.7	C3_22—N_22—Ca_22	106.1 (2)
Cd_11—Cg1_11—H8_11	108.7	N_22—Ca_22—Cb_22	105.8 (2)
H7_11—Cg1_11—H8_11	107.7	N_22—Ca_22—C_22	113.6 (2)
Cg1_11—Cd_11—H9_11	109.6	N_22—Ca_22—H1_22	109.2
Cg1_11—Cd_11—H10_11	109.5	Cb_22—Ca_22—C_22	110.0 (2)
Cg1_11—Cd_11—H11_11	109.4	Cb_22—Ca_22—H1_22	109.1
H9_11—Cd_11—H10_11	109.4	C_22—Ca_22—H1_22	109.1
H9_11—Cd_11—H11_11	109.6	Ca_22—Cb_22—Og1_22	101.9 (2)
H10_11—Cd_11—H11_11	109.4	Ca_22—Cb_22—Cg2_22	116.0 (2)
Ca_11—C3_12—N_12	126.6 (2)	Ca_22—Cb_22—H2_22	109.8
Ca_11—C3_12—Og1_12	112.8 (2)	Og1_22—Cb_22—Cg2_22	109.1 (2)
N_12—C3_12—Og1_12	120.4 (3)	Og1_22—Cb_22—H2_22	109.8
C3_12—N_12—Ca_12	105.7 (2)	Cg2_22—Cb_22—H2_22	109.8
N_12—Ca_12—Cb_12	105.8 (2)	C3_22—Og1_22—Cb_22	105.8 (2)
N_12—Ca_12—C_12	112.8 (2)	Cb_22—Cg2_22—H3_22	109.4
N_12—Ca_12—H1_12	109.3	Cb_22—Cg2_22—H4_22	109.5
Cb_12—Ca_12—C_12	110.3 (2)	Cb_22—Cg2_22—H5_22	109.5
Cb_12—Ca_12—H1_12	109.2	H3_22—Cg2_22—H4_22	109.4
C_12—Ca_12—H1_12	109.2	H3_22—Cg2_22—H5_22	109.5
Ca_12—Cb_12—Og1_12	102.4 (2)	H4_22—Cg2_22—H5_22	109.5
Ca_12—Cb_12—Cg2_12	116.2 (2)	Ca_22—C_22—O_22	120.8 (3)
Ca_12—Cb_12—H2_12	109.8	Ca_22—C_22—N_23	114.1 (3)
Og1_12—Cb_12—Cg2_12	108.7 (2)	O_22—C_22—N_23	125.1 (3)
Og1_12—Cb_12—H2_12	109.8	C_22—N_23—Ca_23	122.4 (3)
Cg2_12—Cb_12—H2_12	109.7	C_22—N_23—H1_23	118.9
C3_12—Og1_12—Cb_12	105.6 (2)	Ca_23—N_23—H1_23	118.8
Cb_12—Cg2_12—H3_12	109.5	N_23—Ca_23—Cb_23	110.9 (3)
Cb_12—Cg2_12—H4_12	109.3	N_23—Ca_23—C_23	106.2 (2)
Cb_12—Cg2_12—H5_12	109.6	N_23—Ca_23—H2_23	109.8
H3_12—Cg2_12—H4_12	109.5	Cb_23—Ca_23—C_23	110.2 (2)
H3_12—Cg2_12—H5_12	109.4	Cb_23—Ca_23—H2_23	109.8
H4_12—Cg2_12—H5_12	109.5	C_23—Ca_23—H2_23	109.8
Ca_12—C_12—O_12	121.2 (3)	Ca_23—Cb_23—Cg_23	112.7 (2)
Ca_12—C_12—N_13	115.2 (2)	Ca_23—Cb_23—H3_23	109.1
O_12—C_12—N_13	123.6 (3)	Ca_23—Cb_23—H4_23	109.0
C_12—N_13—Ca_13	122.2 (2)	Cg_23—Cb_23—H3_23	109.1
C_12—N_13—H1_13	118.8	Cg_23—Cb_23—H4_23	109.1
Ca_13—N_13—H1_13	118.9	H3_23—Cb_23—H4_23	107.8
N_13—Ca_13—Cb_13	110.4 (2)	Cb_23—Cg_23—Cd1_23	121.0 (3)
N_13—Ca_13—C_13	106.2 (2)	Cb_23—Cg_23—Cd2_23	120.1 (3)
N_13—Ca_13—H2_13	110.2	Cd1_23—Cg_23—Cd2_23	118.9 (3)
Cb_13—Ca_13—C_13	109.6 (3)	Cg_23—Cd1_23—Ce1_23	120.4 (3)
Cb_13—Ca_13—H2_13	110.1	Cg_23—Cd1_23—H5_23	119.8
C_13—Ca_13—H2_13	110.3	Ce1_23—Cd1_23—H5_23	119.8
Ca_13—Cb_13—Cg_13	110.8 (2)	Cd1_23—Ce1_23—Cz_23	120.3 (4)
Ca_13—Cb_13—H3_13	109.4	Cd1_23—Ce1_23—H6_23	119.8
Ca_13—Cb_13—H4_13	109.4	Cz_23—Ce1_23—H6_23	119.9
Cg_13—Cb_13—H3_13	109.5	Ce1_23—Cz_23—Ce2_23	120.5 (4)
Cg_13—Cb_13—H4_13	109.4	Ce1_23—Cz_23—H7_23	119.8
H3_13—Cb_13—H4_13	108.2	Ce2_23—Cz_23—H7_23	119.7
Cb_13—Cg_13—Cd1_13	121.2 (3)	Cz_23—Ce2_23—Cd2_23	119.5 (4)
Cb_13—Cg_13—Cd2_13	119.4 (3)	Cz_23—Ce2_23—H8_23	120.3
Cd1_13—Cg_13—Cd2_13	119.3 (3)	Cd2_23—Ce2_23—H8_23	120.3
Cg_13—Cd1_13—Ce1_13	120.3 (3)	Cg_23—Cd2_23—Ce2_23	120.3 (4)
Cg_13—Cd1_13—H5_13	119.8	Cg_23—Cd2_23—H9_23	119.9
Ce1_13—Cd1_13—H5_13	119.9	Ce2_23—Cd2_23—H9_23	119.8
Cd1_13—Ce1_13—Cz_13	120.4 (4)	Ca_23—C_23—O_23	119.2 (2)
Cd1_13—Ce1_13—H6_13	119.9	Ca_23—C_23—N_24	117.8 (2)
Cz_13—Ce1_13—H6_13	119.7	O_23—C_23—N_24	122.9 (3)
Ce1_13—Cz_13—Ce2_13	120.2 (4)	C_23—N_24—Ca_24	127.2 (2)
Ce1_13—Cz_13—H7_13	120.0	C_23—N_24—Cd_24	119.7 (2)
Ce2_13—Cz_13—H7_13	119.8	Ca_24—N_24—Cd_24	112.6 (2)
Cz_13—Ce2_13—Cd2_13	119.2 (3)	N_24—Ca_24—Cb_24	101.3 (2)
Cz_13—Ce2_13—H8_13	120.4	N_24—Ca_24—C3_25	110.3 (2)
Cd2_13—Ce2_13—H8_13	120.3	N_24—Ca_24—H1_24	110.8
Cg_13—Cd2_13—Ce2_13	120.5 (3)	Cb_24—Ca_24—C3_25	112.6 (2)
Cg_13—Cd2_13—H9_13	119.8	Cb_24—Ca_24—H1_24	110.8
Ce2_13—Cd2_13—H9_13	119.7	C3_25—Ca_24—H1_24	110.8
Ca_13—C_13—O_13	119.0 (3)	Ca_24—Cb_24—Cg_24	103.0 (2)
Ca_13—C_13—N_14	118.6 (3)	Ca_24—Cb_24—H2_24	111.1
O_13—C_13—N_14	122.5 (3)	Ca_24—Cb_24—H3_24	111.2
C_13—N_14—Ca_14	126.3 (3)	Cg_24—Cb_24—H2_24	111.2
C_13—N_14—Cd_14	119.6 (3)	Cg_24—Cb_24—H3_24	111.2
Ca_14—N_14—Cd_14	113.2 (3)	H2_24—Cb_24—H3_24	109.1
N_14—Ca_14—Cb_14	101.8 (2)	Cb_24—Cg_24—Cd_24	103.3 (2)
N_14—Ca_14—C3_15	109.3 (2)	Cb_24—Cg_24—H4_24	111.2
N_14—Ca_14—H1_14	110.8	Cb_24—Cg_24—H5_24	111.0
Cb_14—Ca_14—C3_15	112.6 (2)	Cd_24—Cg_24—H4_24	111.1
Cb_14—Ca_14—H1_14	110.9	Cd_24—Cg_24—H5_24	111.2
C3_15—Ca_14—H1_14	111.0	H4_24—Cg_24—H5_24	109.0
Ca_14—Cb_14—Cg_14	104.1 (3)	N_24—Cd_24—Cg_24	104.2 (2)
Ca_14—Cb_14—H2_14	111.0	N_24—Cd_24—H6_24	110.9
Ca_14—Cb_14—H3_14	111.0	N_24—Cd_24—H7_24	110.9
Cg_14—Cb_14—H2_14	110.8	Cg_24—Cd_24—H6_24	110.8
Cg_14—Cb_14—H3_14	111.0	Cg_24—Cd_24—H7_24	110.9
H2_14—Cb_14—H3_14	109.0	H6_24—Cd_24—H7_24	109.0
Cb_14—Cg_14—Cd_14	103.0 (3)	Ca_24—C3_25—N_25	123.8 (2)
Cb_14—Cg_14—H4_14	111.2	Ca_24—C3_25—Sg_25	121.64 (19)
Cb_14—Cg_14—H5_14	111.1	N_25—C3_25—Sg_25	114.5 (2)
Cd_14—Cg_14—H4_14	111.1	C3_25—N_25—Ca_25	110.4 (2)
Cd_14—Cg_14—H5_14	111.2	N_25—Ca_25—Cb_25	116.4 (2)
H4_14—Cg_14—H5_14	109.0	N_25—Ca_25—C_25	120.2 (2)
N_14—Cd_14—Cg_14	103.5 (3)	Cb_25—Ca_25—C_25	123.4 (2)
N_14—Cd_14—H6_14	111.1	Ca_25—Cb_25—Sg_25	108.88 (19)
N_14—Cd_14—H7_14	111.2	Ca_25—Cb_25—H1_25	125.5
Cg_14—Cd_14—H6_14	111.1	Sg_25—Cb_25—H1_25	125.7
Cg_14—Cd_14—H7_14	111.1	C3_25—Sg_25—Cb_25	89.61 (13)
H6_14—Cd_14—H7_14	108.9	Ca_25—C_25—O_25	121.3 (2)
Ca_14—C3_15—N_15	123.9 (2)	Ca_25—C_25—N_26	114.2 (2)
Ca_14—C3_15—Sg_15	121.9 (2)	O_25—C_25—N_26	124.5 (3)
N_15—C3_15—Sg_15	114.2 (2)	C_25—N_26—Ca_26	121.5 (2)
C3_15—N_15—Ca_15	110.9 (2)	C_25—N_26—H1_26	119.2
N_15—Ca_15—Cb_15	116.6 (3)	Ca_26—N_26—H1_26	119.3
N_15—Ca_15—C_15	119.9 (2)	N_26—Ca_26—Cb_26	109.2 (2)
Cb_15—Ca_15—C_15	123.4 (3)	N_26—Ca_26—C_26	107.4 (2)
Ca_15—Cb_15—Sg_15	108.6 (2)	N_26—Ca_26—H2_26	110.6
Ca_15—Cb_15—H1_15	125.6	Cb_26—Ca_26—C_26	108.5 (2)
Sg_15—Cb_15—H1_15	125.7	Cb_26—Ca_26—H2_26	110.5
C3_15—Sg_15—Cb_15	89.68 (13)	C_26—Ca_26—H2_26	110.5
Ca_15—C_15—O_15	122.6 (2)	Ca_26—Cb_26—Cg_26	112.2 (2)
Ca_15—C_15—N_16	113.1 (2)	Ca_26—Cb_26—H3_26	109.2
O_15—C_15—N_16	124.3 (3)	Ca_26—Cb_26—H4_26	109.2
C_15—N_16—Ca_16	122.4 (2)	Cg_26—Cb_26—H3_26	109.1
C_15—N_16—H1_16	118.8	Cg_26—Cb_26—H4_26	109.2
Ca_16—N_16—H1_16	118.9	H3_26—Cb_26—H4_26	107.8
N_16—Ca_16—C_16	105.8 (2)	Cb_26—Cg_26—Cd1_26	120.4 (3)
N_16—Ca_16—Cb_16	111.5 (2)	Cb_26—Cg_26—Cd2_26	120.8 (3)
N_16—Ca_16—H2_16	109.8	Cd1_26—Cg_26—Cd2_26	118.8 (3)
C_16—Ca_16—Cb_16	109.8 (2)	Cg_26—Cd1_26—Ce1_26	120.2 (3)
C_16—Ca_16—H2_16	109.9	Cg_26—Cd1_26—H5_26	119.8
Cb_16—Ca_16—H2_16	109.9	Ce1_26—Cd1_26—H5_26	120.0
Ca_16—C_16—O_16	119.3 (2)	Cd1_26—Ce1_26—Cz_26	119.9 (4)
Ca_16—C_16—N_17	119.7 (3)	Cd1_26—Ce1_26—H6_26	120.2
O_16—C_16—N_17	120.9 (3)	Cz_26—Ce1_26—H6_26	120.0
Ca_16—Cb_16—Cg_16	112.3 (3)	Ce1_26—Cz_26—Ce2_26	120.1 (4)
Ca_16—Cb_16—H3_16	109.2	Ce1_26—Cz_26—H7_26	120.0
Ca_16—Cb_16—H4_16	109.2	Ce2_26—Cz_26—H7_26	119.9
Cg_16—Cb_16—H3_16	109.1	Cz_26—Ce2_26—Cd2_26	120.2 (4)
Cg_16—Cb_16—H4_16	109.1	Cz_26—Ce2_26—H8_26	119.8
H3_16—Cb_16—H4_16	107.8	Cd2_26—Ce2_26—H8_26	120.0
Cb_16—Cg_16—Cd1_16	120.9 (3)	Cg_26—Cd2_26—Ce2_26	120.9 (3)
Cb_16—Cg_16—Cd2_16	119.6 (3)	Cg_26—Cd2_26—H9_26	119.6
Cd1_16—Cg_16—Cd2_16	119.5 (3)	Ce2_26—Cd2_26—H9_26	119.5
Cg_16—Cd1_16—Ce1_16	120.4 (3)	Ca_26—C_26—O_26	119.9 (2)
Cg_16—Cd1_16—H5_16	119.7	Ca_26—C_26—N_27	118.7 (2)
Ce1_16—Cd1_16—H5_16	119.9	O_26—C_26—N_27	121.3 (2)
Cd1_16—Ce1_16—Cz_16	119.1 (4)	C_26—N_27—Ca_27	127.8 (2)
Cd1_16—Ce1_16—H6_16	120.5	C_26—N_27—Cd_27	119.0 (2)
Cz_16—Ce1_16—H6_16	120.5	Ca_27—N_27—Cd_27	112.6 (2)
Ce1_16—Cz_16—Ce2_16	120.0 (4)	N_27—Ca_27—Cb_27	102.3 (2)
Ce1_16—Cz_16—H7_16	120.0	N_27—Ca_27—C_27	113.3 (2)
Ce2_16—Cz_16—H7_16	119.9	N_27—Ca_27—H1_27	110.0
Cz_16—Ce2_16—Cd2_16	120.6 (4)	Cb_27—Ca_27—C_27	111.1 (2)
Cz_16—Ce2_16—H8_16	119.8	Cb_27—Ca_27—H1_27	110.0
Cd2_16—Ce2_16—H8_16	119.6	C_27—Ca_27—H1_27	110.0
Cg_16—Cd2_16—Ce2_16	120.4 (3)	Ca_27—Cb_27—Cg_27	103.2 (2)
Cg_16—Cd2_16—H9_16	119.8	Ca_27—Cb_27—H2_27	111.1
Ce2_16—Cd2_16—H9_16	119.8	Ca_27—Cb_27—H3_27	111.1
C_16—N_17—Ca_17	128.0 (2)	Cg_27—Cb_27—H2_27	111.2
C_16—N_17—Cd_17	119.6 (2)	Cg_27—Cb_27—H3_27	111.2
Ca_17—N_17—Cd_17	111.4 (2)	H2_27—Cb_27—H3_27	109.1
N_17—Ca_17—Cb_17	102.4 (2)	Cb_27—Cg_27—Cd_27	103.5 (3)
N_17—Ca_17—C_17	113.6 (2)	Cb_27—Cg_27—H4_27	110.9
N_17—Ca_17—H1_17	110.1	Cb_27—Cg_27—H5_27	111.1
Cb_17—Ca_17—C_17	110.1 (2)	Cd_27—Cg_27—H4_27	111.1
Cb_17—Ca_17—H1_17	110.1	Cd_27—Cg_27—H5_27	111.1
C_17—Ca_17—H1_17	110.2	H4_27—Cg_27—H5_27	109.0
Ca_17—Cb_17—Cg_17	103.7 (2)	N_27—Cd_27—Cg_27	103.4 (2)
Ca_17—Cb_17—H2_17	111.0	N_27—Cd_27—H6_27	111.0
Ca_17—Cb_17—H3_17	111.1	N_27—Cd_27—H7_27	111.0
Cg_17—Cb_17—H2_17	111.0	Cg_27—Cd_27—H6_27	111.1
Cg_17—Cb_17—H3_17	111.0	Cg_27—Cd_27—H7_27	111.1
H2_17—Cb_17—H3_17	109.0	H6_27—Cd_27—H7_27	109.1
Cb_17—Cg_17—Cd_17	102.7 (3)	N_21—C_27—Ca_27	116.8 (2)
Cb_17—Cg_17—H4_17	111.2	N_21—C_27—O_27	124.2 (3)
Cb_17—Cg_17—H5_17	111.3	Ca_27—C_27—O_27	119.0 (3)
Cd_17—Cg_17—H4_17	111.2	O1_31—C1_31—C2_31	134.4 (7)
Cd_17—Cg_17—H5_17	111.2	O1_31—C1_31—N1_31	114.5 (6)
H4_17—Cg_17—H5_17	109.3	C2_31—C1_31—N1_31	110.8 (6)
N_17—Cd_17—Cg_17	104.6 (3)	C1_31—C2_31—H1_31	109.5
N_17—Cd_17—H6_17	110.9	C1_31—C2_31—H2_31	109.5
N_17—Cd_17—H7_17	110.9	C1_31—C2_31—H3_31	109.5
Cg_17—Cd_17—H6_17	110.8	H1_31—C2_31—H2_31	109.4
Cg_17—Cd_17—H7_17	110.8	H1_31—C2_31—H3_31	109.5
H6_17—Cd_17—H7_17	108.7	H2_31—C2_31—H3_31	109.5
N_11—C_17—Ca_17	117.9 (2)	C1_31—N1_31—C3_31	118.0 (5)
N_11—C_17—O_17	122.5 (3)	C1_31—N1_31—C4_31	130.2 (5)
Ca_17—C_17—O_17	119.6 (3)	C3_31—N1_31—C4_31	111.0 (5)
Ca_21—N_21—C_27	122.1 (3)	N1_31—C3_31—H4_31	109.4
Ca_21—N_21—H1_21	119.0	N1_31—C3_31—H5_31	109.4
C_27—N_21—H1_21	118.9	N1_31—C3_31—H6_31	109.6
N_21—Ca_21—Cb_21	108.2 (3)	H4_31—C3_31—H5_31	109.6
N_21—Ca_21—C3_22	109.5 (3)	H4_31—C3_31—H6_31	109.4
N_21—Ca_21—H2_21	111.0	H5_31—C3_31—H6_31	109.5
Cb_21—Ca_21—C3_22	106.2 (3)	N1_31—C4_31—H7_31	109.4
Cb_21—Ca_21—H2_21	110.9	N1_31—C4_31—H8_31	109.4
C3_22—Ca_21—H2_21	110.9	N1_31—C4_31—H9_31	109.5
Ca_21—Cb_21—Cg2_21	111.1 (3)	H7_31—C4_31—H8_31	109.5
Ca_21—Cb_21—Cg1_21	108.6 (3)	H7_31—C4_31—H9_31	109.6
Ca_21—Cb_21—H3_21	108.4	H8_31—C4_31—H9_31	109.4