l-Leucyl-l-isoleucine 0.75 hydrate

Görbitz, C.H.

doi:10.1107/S1600536804006518

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L-Leucyl-L-isoleucine 0.75 hydrate

C. H. Görbitz

The title compound, C₁₂H₂₄N₂O₃·0.75H₂O, crystallizes in the hexagonal space group P6₂ with four peptide molecules in the asymmetric unit (Z = 24). The structure is very similar to the structure of L-Leu-L-Val·0.75H₂O [Görbitz & Gundersen (1996). Acta Chem. Scand. 50, 537-543] and is characterized by a honeycomb-shaped hydrogen-bond pattern with large hydrophobic columns running parallel to the c axis.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006518/wn6230sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006518/wn6230Isup2.hkl Contains datablock I

CCDC reference: 238813

checkCIF report

Key indicators

Single-crystal X-ray study
T = 105 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.053
wR factor = 0.139
Data-to-parameter ratio = 10.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         16

Author Response: These are disordered C atoms with occupancy < 0.7 for which an anisotropic refinement was not permissable. The reflections-to-parameters ratio is also quite low already and should not be impaired by adding further thermal parameters.

PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.18 Ratio

Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.00 Ratio

Author Response: Same as above for H atoms.

PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        >H12D

Author Response: Checking error, the C10D-H12D distance is fixed to 0.98 Ang.

PLAT432_ALERT_2_A Short Inter X...Y Contact  C9D    ..  C20C    ..       2.79 Ang.

Author Response: Both atoms belong to disordered side chains.

PLAT432_ALERT_2_A Short Inter X...Y Contact  C10D   ..  C20C    ..       1.98 Ang.

Author Response: Both atoms belong to disordered side chains.


Alert level B
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       0.95 mm

Author Response: This is no problem for a light atom structure, see Gorbitz, Acta Cryst. B55 (1999) 1090-98.

PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.11 Ratio

Author Response: Same as above for H atoms.

PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.30 Ratio

Author Response: Same as above for H atoms.

PLAT301_ALERT_3_B Main Residue  Disorder .........................      29.00 Perc.
PLAT432_ALERT_2_B Short Inter X...Y Contact  C10B   ..  C35B    ..       2.90 Ang.

Author Response: Both atoms belong to disordered side chains.


Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.822     0.992
            Tmin' and Tmax expected:      0.924     0.992
            RR' =      0.890
            Please check that your absorption correction is appropriate.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.25 Ratio

Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1.

PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.42 Ratio

Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1.

PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.02 Ratio

Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1.

PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.72 Ratio

Author Response: Same as above for H atoms.

PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C29A
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.13
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       1.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1H
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1C    ..  H2G     ..       2.13 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2E    ..  H4A     ..       2.10 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4A    ..  O1H     ..       2.93 Ang.

Author Response: Both atoms belong to disordered side chains.

PLAT433_ALERT_4_C Short Inter X...Y Contact  C34D   ..  C35D    ..       2.78 Ang.
PLAT721_ALERT_1_C Bond    Calc     0.99102, Rep     0.98000 Dev...       0.01 Ang.
              C35D -H55D    1.555   1.555
PLAT722_ALERT_1_C Angle   Calc      108.42, Rep      109.50 Dev...       1.08 Deg.
              C33D -C35D -H55D    1.555   1.555   1.555
PLAT722_ALERT_1_C Angle   Calc      110.73, Rep      109.50 Dev...       1.23 Deg.
              H54D -C35D -H56D    1.555   1.555   1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              C12 H23.50 N2 O3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8
              O

Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z   24
           From the CIF: _chemical_formula_sum  C12 H25.50 N2 O3.76
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        288.00    288.06   -0.06
           H        612.00    612.12   -0.12
           N         48.00     48.00    0.00
           O         90.24     90.28   -0.04
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.10
           From the CIF: _reflns_number_total               7027
           Count of symmetry unique reflns         7057
           Completeness (_total/calc)             99.57%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   6 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

L-Leucyl-L-isoleucine 0.75-hydrate top

Crystal data top

C₁₂H₂₄N₂O₃·0.75H₂O	D_x = 1.124 Mg m⁻³
M_r = 258.01	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₂	Cell parameters from 8248 reflections
a = 29.633 (7) Å	θ = 1.4–27.1°
c = 12.035 (3) Å	µ = 0.08 mm⁻¹
V = 9152 (4) Å³	T = 105 K
Z = 24	Flat needle, colorless
F(000) = 3398	0.95 × 0.25 × 0.10 mm

Data collection top

Siemens SMART CCD diffractometer	7027 independent reflections
Radiation source: fine-focus sealed tube	5101 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.084
Detector resolution: 8.3 pixels mm^-1	θ_max = 27.1°, θ_min = 1.4°
Sets of exposures each taken over 0.3° ω rotation scans	h = −33→37
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −37→36
T_min = 0.822, T_max = 0.992	l = −15→15
54361 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.139	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.065P)² + 3.8347P] where P = (F_o² + 2F_c²)/3
7027 reflections	(Δ/σ)_max = 0.002
678 parameters	Δρ_max = 0.35 e Å⁻³
306 restraints	Δρ_min = −0.33 e Å⁻³

Special details top

Refinement. Data were collected by measuring three sets of exposures with the detector set at 2θ = 28°, crystal-to-detector distance 5.00 cm. Heavy atoms were refined anisotropically, except disordered side chain C atoms with occupancy < 0.8 which were refined isotropically. In addition to the three water molecules with full occupancy, a fourth water site was also identified (not shown in illustrations). The occupancy was very low, 0.046 (6), for a fixed isotropic U-value of 0.20

Refinement of F² against ALL reflections.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1A	0.48956 (11)	0.27393 (12)	0.2363 (2)	0.0352 (7)
O2A	0.54860 (12)	0.30360 (16)	−0.1374 (3)	0.0522 (10)
O3A	0.61952 (11)	0.31412 (14)	−0.0521 (3)	0.0410 (8)
N1A	0.38169 (12)	0.23815 (12)	0.2109 (3)	0.0234 (7)
H1A	0.3786	0.2065	0.2032	0.035*
H2A	0.3508	0.2360	0.1968	0.035*
H3A	0.3916	0.2496	0.2808	0.035*
N2A	0.49064 (12)	0.26497 (13)	0.0501 (3)	0.0275 (8)
H4A	0.4729	0.2603	−0.0115	0.033*
C1A	0.42158 (14)	0.27531 (15)	0.1313 (3)	0.0232 (8)
H11A	0.4082	0.2658	0.0536	0.028*
C2A	0.43186 (16)	0.33018 (15)	0.1578 (4)	0.0289 (9)
H21A	0.4452	0.3391	0.2349	0.035*
H22A	0.3984	0.3300	0.1547	0.035*
C3A	0.4708 (2)	0.37284 (18)	0.0796 (4)	0.0435 (12)
H31A	0.5038	0.3714	0.0797	0.052*
C4A	0.4509 (3)	0.3653 (2)	−0.0390 (5)	0.0638 (17)
H41A	0.4756	0.3947	−0.0846	0.096*
H42A	0.4169	0.3635	−0.0399	0.096*
H43A	0.4472	0.3329	−0.0688	0.096*
C5A	0.4830 (2)	0.42636 (19)	0.1250 (6)	0.0582 (15)
H51A	0.4948	0.4299	0.2023	0.087*
H52A	0.4515	0.4293	0.1219	0.087*
H53A	0.5105	0.4540	0.0799	0.087*
C6A	0.47111 (15)	0.27130 (16)	0.1446 (3)	0.0255 (9)
C7A	0.53994 (15)	0.26535 (13)	0.0435 (4)	0.0285 (9)*	0.484 (17)
H71A	0.5606	0.2833	0.1114	0.034*	0.484 (17)
C8A	0.5353 (5)	0.2100 (3)	0.0378 (7)	0.0402 (16)*	0.484 (17)
H81A	0.5715	0.2163	0.0299	0.048*	0.484 (17)
C9A	0.5053 (5)	0.1787 (3)	−0.0630 (7)	0.042 (3)*	0.484 (17)
H91A	0.5177	0.2017	−0.1290	0.050*	0.484 (17)
H92A	0.4680	0.1673	−0.0527	0.050*	0.484 (17)
C10A	0.5104 (5)	0.1308 (3)	−0.0861 (9)	0.043 (3)*	0.484 (17)
H12A	0.4901	0.1128	−0.1522	0.064*	0.484 (17)
H13A	0.4974	0.1072	−0.0221	0.064*	0.484 (17)
H14A	0.5471	0.1416	−0.0987	0.064*	0.484 (17)
C11A	0.5142 (5)	0.1807 (3)	0.1486 (8)	0.029 (3)*	0.484 (17)
H15A	0.5358	0.2025	0.2100	0.043*	0.484 (17)
H16A	0.5151	0.1482	0.1469	0.043*	0.484 (17)
H17A	0.4782	0.1729	0.1593	0.043*	0.484 (17)
C17A	0.53994 (15)	0.26535 (13)	0.0435 (4)	0.0285 (9)*	0.240 (18)
H72A	0.5605	0.2853	0.1100	0.034*	0.240 (18)
C18A	0.5424 (9)	0.2142 (5)	0.0422 (12)	0.0402 (16)*	0.240 (18)
H82A	0.5790	0.2236	0.0602	0.048*	0.240 (18)
C19A	0.5304 (12)	0.1912 (8)	−0.0750 (13)	0.055 (8)*	0.240 (18)
H93A	0.4929	0.1769	−0.0906	0.066*	0.240 (18)
H94A	0.5504	0.2193	−0.1294	0.066*	0.240 (18)
C20A	0.5439 (13)	0.1485 (9)	−0.0899 (19)	0.063 (9)*	0.240 (18)
H23A	0.5333	0.1333	−0.1643	0.094*	0.240 (18)
H24A	0.5255	0.1213	−0.0339	0.094*	0.240 (18)
H25A	0.5815	0.1631	−0.0812	0.094*	0.240 (18)
C21A	0.5069 (16)	0.1764 (7)	0.133 (2)	0.076 (16)*	0.240 (18)
H26A	0.5127	0.1467	0.1375	0.115*	0.240 (18)
H27A	0.4704	0.1640	0.1137	0.115*	0.240 (18)
H28A	0.5150	0.1945	0.2044	0.115*	0.240 (18)
C27A	0.53994 (15)	0.26535 (13)	0.0435 (4)	0.0285 (9)*	0.278 (8)
H73A	0.5606	0.2838	0.1111	0.034*	0.278 (8)
C28A	0.5215 (4)	0.2060 (3)	0.0582 (11)	0.0402 (16)*	0.278 (8)
H83A	0.5077	0.1963	0.1356	0.048*	0.278 (8)
C29A	0.5677 (5)	0.1968 (5)	0.0490 (11)	0.034 (4)*	0.278 (8)
H95A	0.5985	0.2263	0.0839	0.041*	0.278 (8)
H96A	0.5596	0.1648	0.0908	0.041*	0.278 (8)
C30A	0.5808 (7)	0.1910 (9)	−0.0702 (13)	0.060 (6)*	0.278 (8)
H33A	0.6110	0.1860	−0.0712	0.090*	0.278 (8)
H34A	0.5889	0.2226	−0.1121	0.090*	0.278 (8)
H35A	0.5509	0.1609	−0.1043	0.090*	0.278 (8)
C31A	0.4765 (5)	0.1722 (4)	−0.0205 (15)	0.042 (5)*	0.278 (8)
H36A	0.4482	0.1798	−0.0096	0.063*	0.278 (8)
H37A	0.4637	0.1353	−0.0048	0.063*	0.278 (8)
H38A	0.4887	0.1799	−0.0976	0.063*	0.278 (8)
C12A	0.57101 (16)	0.29686 (17)	−0.0574 (3)	0.0309 (10)
O1B	0.59416 (11)	0.33246 (11)	0.5624 (2)	0.0284 (6)
O2B	0.41562 (11)	0.26452 (11)	0.4436 (2)	0.0286 (6)
O3B	0.40642 (11)	0.26629 (12)	0.6275 (2)	0.0308 (7)
N1B	0.63851 (12)	0.29863 (12)	0.4150 (3)	0.0234 (7)
H1B	0.6478	0.2775	0.3744	0.035*
H2B	0.6470	0.2986	0.4899	0.035*
H3B	0.6566	0.3327	0.3874	0.035*
N2B	0.51870 (12)	0.30200 (12)	0.4665 (3)	0.0224 (7)
H4B	0.5033	0.2902	0.4019	0.027*
C1B	0.58149 (15)	0.27800 (15)	0.4045 (4)	0.0272 (9)	0.710 (10)
H11B	0.5723	0.2817	0.3264	0.033*	0.710 (10)
C2B	0.5543 (3)	0.2188 (2)	0.4384 (6)	0.0297 (13)*	0.710 (10)
H21B	0.5175	0.2021	0.4139	0.036*	0.710 (10)
H22B	0.5710	0.2027	0.3949	0.036*	0.710 (10)
C3B	0.5543 (2)	0.2043 (2)	0.5591 (7)	0.0358 (17)*	0.710 (10)
H31B	0.5872	0.2319	0.5943	0.043*	0.710 (10)
C4B	0.5086 (3)	0.2011 (3)	0.6224 (7)	0.0450 (19)*	0.710 (10)
H41B	0.5094	0.2345	0.6167	0.067*	0.710 (10)
H42B	0.5109	0.1934	0.7007	0.067*	0.710 (10)
H43B	0.4760	0.1734	0.5908	0.067*	0.710 (10)
C5B	0.5528 (4)	0.1526 (4)	0.5706 (9)	0.072 (3)*	0.710 (10)
H51B	0.5828	0.1544	0.5322	0.108*	0.710 (10)
H52B	0.5205	0.1249	0.5376	0.108*	0.710 (10)
H53B	0.5540	0.1451	0.6495	0.108*	0.710 (10)
C31B	0.58149 (15)	0.27800 (15)	0.4045 (4)	0.0272 (9)	0.290 (10)
H18B	0.5777	0.2903	0.3295	0.033*	0.290 (10)
C32B	0.5446 (5)	0.2186 (3)	0.3998 (12)	0.0297 (13)*	0.290 (10)
H63B	0.5083	0.2113	0.3938	0.036*	0.290 (10)
H64B	0.5525	0.2047	0.3322	0.036*	0.290 (10)
C33B	0.5493 (6)	0.1904 (4)	0.5014 (14)	0.052 (5)*	0.290 (10)
H32B	0.5871	0.2019	0.5100	0.063*	0.290 (10)
C35B	0.5212 (9)	0.1327 (5)	0.4863 (18)	0.077 (7)*	0.290 (10)
H54B	0.5355	0.1239	0.4217	0.116*	0.290 (10)
H55B	0.4841	0.1199	0.4744	0.116*	0.290 (10)
H56B	0.5257	0.1162	0.5528	0.116*	0.290 (10)
C34B	0.5327 (12)	0.2055 (8)	0.6066 (14)	0.074 (7)*	0.290 (10)
H44B	0.5515	0.2435	0.6138	0.110*	0.290 (10)
H45B	0.5405	0.1901	0.6705	0.110*	0.290 (10)
H46B	0.4951	0.1927	0.6038	0.110*	0.290 (10)
C6B	0.56569 (15)	0.30759 (15)	0.4846 (3)	0.0227 (8)
C7B	0.49254 (15)	0.31531 (13)	0.5529 (3)	0.0234 (8)	0.565 (14)
H71B	0.5027	0.3074	0.6264	0.028*	0.565 (14)
C8B	0.5140 (3)	0.3756 (2)	0.5480 (6)	0.0277 (12)*	0.565 (14)
H81B	0.5526	0.3944	0.5373	0.033*	0.565 (14)
C9B	0.5007 (4)	0.3920 (3)	0.6593 (6)	0.032 (2)*	0.565 (14)
H91B	0.4623	0.3756	0.6660	0.038*	0.565 (14)
H92B	0.5131	0.3790	0.7213	0.038*	0.565 (14)
C10B	0.5251 (4)	0.4507 (3)	0.6691 (7)	0.042 (3)*	0.565 (14)
H12B	0.5165	0.4594	0.7418	0.063*	0.565 (14)
H13B	0.5115	0.4635	0.6102	0.063*	0.565 (14)
H14B	0.5630	0.4671	0.6618	0.063*	0.565 (14)
C11B	0.4875 (4)	0.3872 (3)	0.4484 (6)	0.0333 (15)*	0.565 (14)
H15B	0.4959	0.3757	0.3790	0.050*	0.565 (14)
H16B	0.5003	0.4248	0.4446	0.050*	0.565 (14)
H17B	0.4496	0.3685	0.4591	0.050*	0.565 (14)
C17B	0.49254 (15)	0.31531 (13)	0.5529 (3)	0.0234 (8)	0.435 (14)
H72B	0.5028	0.3076	0.6265	0.028*	0.435 (14)
C18B	0.5026 (5)	0.3720 (3)	0.5565 (7)	0.0277 (12)*	0.435 (14)
H82B	0.5405	0.3926	0.5746	0.033*	0.435 (14)
C19B	0.4778 (5)	0.3825 (3)	0.6548 (7)	0.027 (3)*	0.435 (14)
H93B	0.4892	0.3724	0.7231	0.032*	0.435 (14)
H94B	0.4396	0.3597	0.6490	0.032*	0.435 (14)
C20B	0.4900 (5)	0.4382 (3)	0.6675 (9)	0.039 (3)*	0.435 (14)
H23B	0.4696	0.4405	0.7293	0.059*	0.435 (14)
H24B	0.4809	0.4496	0.5988	0.059*	0.435 (14)
H25B	0.5272	0.4607	0.6827	0.059*	0.435 (14)
C21B	0.5001 (5)	0.3925 (4)	0.4430 (7)	0.0333 (15)*	0.435 (14)
H26B	0.5207	0.3851	0.3902	0.050*	0.435 (14)
H27B	0.5141	0.4302	0.4472	0.050*	0.435 (14)
H28B	0.4638	0.3755	0.4179	0.050*	0.435 (14)
C12B	0.43301 (15)	0.27893 (15)	0.5392 (3)	0.0226 (8)
O1C	0.27149 (12)	0.23537 (11)	0.6830 (2)	0.0283 (7)
O2C	0.22055 (11)	0.31608 (10)	0.4111 (2)	0.0251 (6)
O3C	0.22971 (11)	0.36952 (10)	0.5507 (2)	0.0264 (6)
N1C	0.31112 (13)	0.18144 (13)	0.5772 (3)	0.0248 (7)
H1C	0.3209	0.1630	0.5330	0.037*
H2C	0.2927	0.1615	0.6357	0.037*
H3C	0.3398	0.2104	0.6021	0.037*
N2C	0.27124 (12)	0.27454 (12)	0.5207 (3)	0.0215 (7)
H4C	0.2694	0.2714	0.4479	0.026*
C1C	0.27823 (15)	0.19681 (15)	0.5127 (3)	0.0211 (8)
H11C	0.2959	0.2127	0.4407	0.025*
C2C	0.22437 (15)	0.15016 (16)	0.4886 (4)	0.0268 (9)
H21C	0.2059	0.1370	0.5601	0.032*
H22C	0.2045	0.1625	0.4444	0.032*
C3C	0.22361 (18)	0.10484 (16)	0.4269 (4)	0.0349 (10)
H31C	0.2444	0.0930	0.4707	0.042*
C5C	0.1676 (2)	0.05925 (19)	0.4183 (5)	0.0581 (16)
H51C	0.1677	0.0295	0.3829	0.087*
H52C	0.1468	0.0698	0.3736	0.087*
H53C	0.1525	0.0493	0.4929	0.087*
C4C	0.24772 (19)	0.12076 (19)	0.3115 (4)	0.0440 (12)
H41C	0.2434	0.0900	0.2717	0.066*
H42C	0.2849	0.1463	0.3184	0.066*
H43C	0.2304	0.1363	0.2701	0.066*
C6C	0.27364 (15)	0.23780 (15)	0.5810 (3)	0.0212 (8)
C7C	0.27154 (13)	0.31975 (13)	0.5710 (3)	0.0216 (8)	0.534 (8)
H71C	0.2556	0.3088	0.6465	0.026*	0.534 (8)
C8C	0.3259 (2)	0.3687 (3)	0.5866 (7)	0.0301 (13)*	0.534 (8)
H81C	0.3201	0.3956	0.6237	0.036*	0.534 (8)
C9C	0.3518 (3)	0.3916 (4)	0.4753 (7)	0.0346 (13)*	0.534 (8)
H91C	0.3591	0.3662	0.4372	0.042*	0.534 (8)
H92C	0.3272	0.3965	0.4283	0.042*	0.534 (8)
C10C	0.4020 (3)	0.4428 (3)	0.4850 (10)	0.062 (3)*	0.534 (8)
H12C	0.4164	0.4553	0.4107	0.093*	0.534 (8)
H13C	0.4270	0.4381	0.5295	0.093*	0.534 (8)
H14C	0.3951	0.4684	0.5211	0.093*	0.534 (8)
C11C	0.3585 (3)	0.3565 (3)	0.6667 (7)	0.041 (2)*	0.534 (8)
H15C	0.3391	0.3424	0.7361	0.061*	0.534 (8)
H16C	0.3913	0.3885	0.6827	0.061*	0.534 (8)
H17C	0.3658	0.3308	0.6328	0.061*	0.534 (8)
C17C	0.27154 (13)	0.31975 (13)	0.5710 (3)	0.0216 (8)	0.466 (8)
H72C	0.2579	0.3108	0.6487	0.026*	0.466 (8)
C18C	0.3309 (3)	0.3624 (3)	0.5749 (7)	0.0301 (13)*	0.466 (8)
H82C	0.3502	0.3441	0.5967	0.036*	0.466 (8)
C19C	0.3427 (3)	0.4034 (3)	0.6635 (6)	0.029 (2)*	0.466 (8)
H93C	0.3781	0.4332	0.6505	0.035*	0.466 (8)
H94C	0.3177	0.4162	0.6552	0.035*	0.466 (8)
C20C	0.3396 (5)	0.3844 (4)	0.7815 (7)	0.050 (3)*	0.466 (8)
H23C	0.3464	0.4126	0.8334	0.075*	0.466 (8)
H24C	0.3657	0.3737	0.7922	0.075*	0.466 (8)
H25C	0.3047	0.3547	0.7953	0.075*	0.466 (8)
C21C	0.3508 (4)	0.3856 (4)	0.4589 (7)	0.0346 (13)*	0.466 (8)
H26C	0.3434	0.3575	0.4063	0.052*	0.466 (8)
H27C	0.3885	0.4096	0.4621	0.052*	0.466 (8)
H28C	0.3333	0.4045	0.4345	0.052*	0.466 (8)
C12C	0.23740 (14)	0.33561 (15)	0.5049 (3)	0.0204 (8)
O1D	0.13314 (10)	0.24271 (11)	1.0747 (2)	0.0269 (6)
O2D	0.27490 (11)	0.24903 (11)	1.2815 (2)	0.0291 (7)
O3D	0.29391 (10)	0.23374 (10)	1.1114 (2)	0.0253 (6)
N1D	0.08817 (12)	0.27774 (13)	1.2379 (3)	0.0235 (7)
H1D	0.1152	0.3108	1.2287	0.035*
H2D	0.0677	0.2771	1.2949	0.035*
H3D	0.0690	0.2670	1.1744	0.035*
N2D	0.19550 (12)	0.26092 (12)	1.2044 (3)	0.0224 (7)
H4D	0.2031	0.2653	1.2757	0.027*
C1D	0.10904 (15)	0.24189 (14)	1.2641 (3)	0.0228 (8)	0.868 (10)
H11D	0.1268	0.2508	1.3380	0.027*	0.868 (10)
C2D	0.06418 (18)	0.18544 (17)	1.2635 (5)	0.0273 (14)	0.868 (10)
H21D	0.0492	0.1767	1.1877	0.033*	0.868 (10)
H22D	0.0365	0.1826	1.3142	0.033*	0.868 (10)
C3D	0.0799 (2)	0.1452 (2)	1.2989 (9)	0.0376 (19)	0.868 (10)
H31D	0.1107	0.1514	1.2532	0.045*	0.868 (10)
C5D	0.0354 (2)	0.0892 (2)	1.2752 (7)	0.060 (2)	0.868 (10)
H51D	0.0252	0.0862	1.1970	0.090*	0.868 (10)
H52D	0.0054	0.0813	1.3225	0.090*	0.868 (10)
H53D	0.0474	0.0644	1.2912	0.090*	0.868 (10)
C4D	0.0959 (3)	0.1508 (3)	1.4215 (6)	0.057 (2)	0.868 (10)
H41D	0.1056	0.1246	1.4402	0.086*	0.868 (10)
H42D	0.0666	0.1456	1.4682	0.086*	0.868 (10)
H43D	0.1257	0.1857	1.4344	0.086*	0.868 (10)
C31D	0.10904 (15)	0.24189 (14)	1.2641 (3)	0.0228 (8)	0.132 (10)
H18D	0.1303	0.2561	1.3332	0.027*	0.132 (10)
C32D	0.0637 (8)	0.1883 (6)	1.296 (4)	0.0273 (14)	0.132 (10)
H63D	0.0398	0.1738	1.2315	0.033*	0.132 (10)
H64D	0.0441	0.1925	1.3576	0.033*	0.132 (10)
C33D	0.0811 (14)	0.1491 (7)	1.331 (3)	0.05 (3)*	0.132 (10)
H32D	0.1132	0.1682	1.3774	0.062*	0.132 (10)
C34D	0.0950 (15)	0.1277 (13)	1.228 (3)	0.048 (11)*	0.132 (10)
H44D	0.1211	0.1569	1.1832	0.072*	0.132 (10)
H45D	0.0636	0.1072	1.1827	0.072*	0.132 (10)
H46D	0.1091	0.1056	1.2510	0.072*	0.132 (10)
C35D	0.039 (2)	0.1047 (13)	1.401 (4)	0.10 (2)*	0.132 (10)
H54D	0.0317	0.1191	1.4667	0.150*	0.132 (10)
H55D	0.0523	0.0814	1.4242	0.150*	0.132 (10)
H56D	0.0077	0.0851	1.3566	0.150*	0.132 (10)
C6D	0.14785 (15)	0.24930 (14)	1.1719 (3)	0.0212 (8)
C7D	0.23534 (13)	0.26652 (12)	1.1258 (3)	0.0211 (8)	0.502 (8)
H71D	0.2173	0.2435	1.0607	0.025*	0.502 (8)
C8D	0.2621 (3)	0.3240 (2)	1.0848 (6)	0.0242 (12)*	0.502 (8)
H81D	0.2340	0.3325	1.0693	0.029*	0.502 (8)
C9D	0.2918 (3)	0.3309 (3)	0.9764 (6)	0.033 (2)*	0.502 (8)
H91D	0.3179	0.3198	0.9878	0.039*	0.502 (8)
H92D	0.2671	0.3083	0.9184	0.039*	0.502 (8)
C10D	0.3192 (4)	0.3872 (3)	0.9367 (8)	0.046 (3)*	0.502 (8)
H12D	0.3377	0.3901	0.8673	0.069*	0.502 (8)
H13D	0.3441	0.4096	0.9933	0.069*	0.502 (8)
H14D	0.2934	0.3981	0.9240	0.069*	0.502 (8)
C11D	0.2971 (3)	0.3611 (3)	1.1772 (6)	0.0266 (13)*	0.502 (8)
H15D	0.2763	0.3553	1.2447	0.040*	0.502 (8)
H16D	0.3115	0.3973	1.1527	0.040*	0.502 (8)
H17D	0.3256	0.3543	1.1929	0.040*	0.502 (8)
C17D	0.23534 (13)	0.26652 (12)	1.1258 (3)	0.0211 (8)	0.498 (8)
H72D	0.2176	0.2441	1.0598	0.025*	0.498 (8)
C18D	0.2749 (3)	0.3232 (2)	1.0832 (7)	0.0242 (12)*	0.498 (8)
H82D	0.2988	0.3196	1.0299	0.029*	0.498 (8)
C19D	0.3089 (3)	0.3594 (3)	1.1752 (7)	0.0266 (13)*	0.498 (8)
H93D	0.3278	0.3438	1.2119	0.032*	0.498 (8)
H94D	0.2864	0.3627	1.2316	0.032*	0.498 (8)
C20D	0.3486 (3)	0.4138 (3)	1.1322 (8)	0.040 (3)*	0.498 (8)
H23D	0.3696	0.4354	1.1943	0.061*	0.498 (8)
H24D	0.3301	0.4299	1.0977	0.061*	0.498 (8)
H25D	0.3713	0.4108	1.0771	0.061*	0.498 (8)
C21D	0.2455 (3)	0.3442 (3)	1.0163 (7)	0.032 (2)*	0.498 (8)
H26D	0.2245	0.3189	0.9588	0.048*	0.498 (8)
H27D	0.2705	0.3772	0.9812	0.048*	0.498 (8)
H28D	0.2226	0.3499	1.0660	0.048*	0.498 (8)
C12D	0.27010 (14)	0.24770 (14)	1.1788 (3)	0.0193 (8)
O1E	0.44595 (13)	0.24571 (16)	0.8154 (3)	0.0490 (10)
H1E	0.434 (2)	0.256 (2)	0.756 (6)	0.074*
H2E	0.482 (3)	0.268 (2)	0.815 (6)	0.074*
O1F	0.36296 (12)	0.18293 (13)	0.9402 (3)	0.0362 (7)
H1F	0.356 (2)	0.157 (2)	0.985 (5)	0.054*
H2F	0.391 (2)	0.194 (2)	0.897 (5)	0.054*
O1G	0.21644 (12)	0.37198 (13)	0.7760 (3)	0.0339 (7)
H1G	0.225 (2)	0.372 (2)	0.711 (5)	0.051*
H2G	0.203 (2)	0.391 (2)	0.775 (5)	0.051*
O1H	0.077 (2)	0.360 (2)	1.179 (5)	0.020*	0.046 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1A	0.0318 (16)	0.057 (2)	0.0168 (16)	0.0224 (15)	−0.0048 (13)	−0.0072 (14)
O2A	0.0273 (16)	0.091 (3)	0.0263 (18)	0.0209 (18)	−0.0011 (14)	0.0197 (18)
O3A	0.0207 (15)	0.069 (2)	0.0249 (17)	0.0157 (15)	0.0013 (13)	0.0080 (16)
N1A	0.0220 (16)	0.0248 (16)	0.0204 (18)	0.0095 (14)	−0.0014 (14)	−0.0013 (14)
N2A	0.0191 (16)	0.040 (2)	0.0168 (18)	0.0102 (15)	−0.0014 (14)	−0.0028 (15)
C1A	0.0220 (19)	0.027 (2)	0.0132 (19)	0.0063 (16)	−0.0022 (16)	−0.0033 (16)
C2A	0.027 (2)	0.029 (2)	0.024 (2)	0.0086 (18)	0.0025 (17)	0.0009 (17)
C3A	0.042 (3)	0.032 (2)	0.048 (3)	0.013 (2)	0.013 (2)	0.010 (2)
C4A	0.093 (5)	0.059 (4)	0.044 (3)	0.041 (3)	0.022 (3)	0.021 (3)
C5A	0.051 (3)	0.033 (3)	0.076 (4)	0.011 (2)	0.008 (3)	0.011 (3)
C6A	0.023 (2)	0.032 (2)	0.014 (2)	0.0087 (17)	−0.0034 (16)	−0.0032 (16)
C12A	0.024 (2)	0.045 (3)	0.018 (2)	0.0131 (19)	0.0037 (17)	−0.0002 (19)
O1B	0.0328 (15)	0.0336 (15)	0.0226 (16)	0.0194 (13)	−0.0106 (13)	−0.0122 (13)
O2B	0.0324 (15)	0.0357 (16)	0.0170 (15)	0.0164 (13)	−0.0041 (12)	−0.0034 (12)
O3B	0.0290 (15)	0.0514 (18)	0.0166 (15)	0.0236 (14)	−0.0020 (12)	−0.0049 (13)
N1B	0.0313 (18)	0.0268 (17)	0.0150 (16)	0.0166 (15)	0.0006 (14)	−0.0016 (13)
N2B	0.0267 (17)	0.0295 (17)	0.0096 (15)	0.0130 (14)	−0.0057 (13)	−0.0061 (13)
C1B	0.025 (2)	0.027 (2)	0.023 (2)	0.0078 (17)	−0.0008 (17)	−0.0055 (17)
C31B	0.025 (2)	0.027 (2)	0.023 (2)	0.0078 (17)	−0.0008 (17)	−0.0055 (17)
C6B	0.029 (2)	0.0233 (19)	0.014 (2)	0.0120 (17)	−0.0011 (16)	−0.0008 (16)
C7B	0.031 (2)	0.027 (2)	0.015 (2)	0.0168 (17)	−0.0045 (17)	−0.0053 (16)
C17B	0.031 (2)	0.027 (2)	0.015 (2)	0.0168 (17)	−0.0045 (17)	−0.0053 (16)
C12B	0.032 (2)	0.030 (2)	0.014 (2)	0.0219 (18)	−0.0023 (17)	−0.0028 (17)
O1C	0.0437 (17)	0.0311 (15)	0.0147 (15)	0.0221 (14)	−0.0023 (12)	0.0000 (12)
O2C	0.0344 (15)	0.0319 (15)	0.0150 (14)	0.0212 (13)	−0.0039 (12)	−0.0029 (12)
O3C	0.0370 (16)	0.0304 (15)	0.0186 (14)	0.0219 (13)	0.0006 (12)	−0.0027 (12)
N1C	0.0295 (18)	0.0329 (18)	0.0166 (17)	0.0191 (15)	0.0017 (14)	0.0011 (14)
N2C	0.0318 (18)	0.0291 (17)	0.0114 (16)	0.0211 (15)	−0.0007 (13)	−0.0006 (13)
C1C	0.026 (2)	0.025 (2)	0.0154 (19)	0.0157 (17)	0.0005 (15)	0.0032 (15)
C2C	0.029 (2)	0.029 (2)	0.020 (2)	0.0131 (18)	0.0005 (17)	−0.0019 (17)
C3C	0.042 (3)	0.026 (2)	0.035 (3)	0.017 (2)	−0.004 (2)	−0.0025 (19)
C5C	0.060 (3)	0.032 (3)	0.057 (4)	0.004 (2)	0.007 (3)	−0.006 (2)
C4C	0.046 (3)	0.039 (3)	0.043 (3)	0.018 (2)	0.004 (2)	−0.018 (2)
C6C	0.0216 (19)	0.0244 (19)	0.017 (2)	0.0111 (16)	0.0005 (15)	0.0039 (16)
C7C	0.028 (2)	0.0245 (19)	0.016 (2)	0.0162 (17)	−0.0022 (16)	−0.0033 (15)
C17C	0.028 (2)	0.0245 (19)	0.016 (2)	0.0162 (17)	−0.0022 (16)	−0.0033 (15)
C12C	0.0227 (19)	0.0232 (19)	0.015 (2)	0.0110 (16)	0.0039 (15)	0.0023 (15)
O1D	0.0277 (14)	0.0368 (16)	0.0168 (15)	0.0165 (13)	−0.0026 (12)	−0.0018 (12)
O2D	0.0399 (17)	0.0435 (17)	0.0165 (15)	0.0303 (15)	−0.0025 (13)	−0.0020 (13)
O3D	0.0269 (14)	0.0339 (15)	0.0211 (15)	0.0196 (13)	0.0015 (12)	−0.0030 (12)
N1D	0.0237 (16)	0.0296 (17)	0.0186 (17)	0.0144 (14)	0.0016 (13)	−0.0013 (14)
N2D	0.0274 (17)	0.0340 (18)	0.0115 (16)	0.0196 (15)	−0.0034 (13)	−0.0030 (14)
C1D	0.024 (2)	0.028 (2)	0.020 (2)	0.0157 (17)	−0.0010 (16)	0.0031 (16)
C2D	0.025 (2)	0.033 (2)	0.021 (4)	0.0133 (18)	−0.001 (2)	0.004 (2)
C3D	0.041 (4)	0.034 (4)	0.040 (4)	0.020 (3)	−0.001 (3)	0.007 (3)
C5D	0.051 (4)	0.027 (3)	0.094 (6)	0.014 (3)	−0.014 (4)	0.004 (3)
C4D	0.075 (5)	0.052 (4)	0.055 (4)	0.039 (4)	−0.021 (4)	0.003 (3)
C31D	0.024 (2)	0.028 (2)	0.020 (2)	0.0157 (17)	−0.0010 (16)	0.0031 (16)
C32D	0.025 (2)	0.033 (2)	0.021 (4)	0.0133 (18)	−0.001 (2)	0.004 (2)
C6D	0.025 (2)	0.0223 (19)	0.018 (2)	0.0130 (16)	−0.0016 (16)	0.0003 (15)
C7D	0.0259 (19)	0.029 (2)	0.0123 (18)	0.0166 (17)	0.0007 (16)	−0.0030 (16)
C17D	0.0259 (19)	0.029 (2)	0.0123 (18)	0.0166 (17)	0.0007 (16)	−0.0030 (16)
C12D	0.0238 (19)	0.0200 (18)	0.015 (2)	0.0116 (16)	0.0010 (15)	−0.0011 (15)
O1E	0.0265 (17)	0.078 (3)	0.0245 (19)	0.0127 (17)	0.0016 (14)	0.0246 (17)
O1F	0.0294 (16)	0.0341 (17)	0.043 (2)	0.0143 (14)	0.0089 (15)	0.0128 (15)
O1G	0.0371 (17)	0.0499 (19)	0.0211 (17)	0.0265 (15)	0.0040 (14)	0.0034 (15)

Geometric parameters (Å, º) top

O1A—C6A	1.217 (5)	C21B—H26B	0.9800
O2A—C12A	1.242 (5)	C21B—H27B	0.9800
O3A—C12A	1.263 (5)	C21B—H28B	0.9800
N1A—C1A	1.492 (5)	O1C—C6C	1.230 (5)
N1A—H1A	0.8998	O2C—C12C	1.253 (5)
N1A—H2A	0.8998	O3C—C12C	1.263 (4)
N1A—H3A	0.8998	N1C—C1C	1.485 (5)
N2A—C6A	1.331 (5)	N1C—H1C	0.9056
N2A—C7A	1.458 (5)	N1C—H2C	0.9056
N2A—H4A	0.8800	N1C—H3C	0.9056
C1A—C2A	1.531 (6)	N2C—C6C	1.339 (5)
C1A—C6A	1.539 (6)	N2C—C7C	1.466 (5)
C1A—H11A	1.0000	N2C—H4C	0.8800
C2A—C3A	1.536 (6)	C1C—C6C	1.528 (5)
C2A—H21A	0.9900	C1C—C2C	1.528 (5)
C2A—H22A	0.9900	C1C—H11C	1.0000
C3A—C4A	1.518 (8)	C2C—C3C	1.525 (6)
C3A—C5A	1.540 (7)	C2C—H21C	0.9900
C3A—H31A	1.0000	C2C—H22C	0.9900
C4A—H41A	0.9800	C3C—C4C	1.525 (7)
C4A—H42A	0.9800	C3C—C5C	1.532 (7)
C4A—H43A	0.9800	C3C—H31C	1.0000
C5A—H51A	0.9800	C5C—H51C	0.9800
C5A—H52A	0.9800	C5C—H52C	0.9800
C5A—H53A	0.9800	C5C—H53C	0.9800
C7A—C12A	1.528 (6)	C4C—H41C	0.9800
C7A—C8A	1.576 (7)	C4C—H42C	0.9800
C7A—H71A	1.0000	C4C—H43C	0.9800
C8A—C9A	1.516 (8)	C7C—C12C	1.534 (5)
C8A—C11A	1.542 (8)	C7C—C8C	1.549 (6)
C8A—H81A	1.0000	C7C—H71C	1.0000
C9A—C10A	1.527 (8)	C8C—C9C	1.524 (8)
C9A—H91A	0.9900	C8C—C11C	1.530 (8)
C9A—H92A	0.9900	C8C—H81C	1.0000
C10A—H12A	0.9800	C9C—C10C	1.507 (8)
C10A—H13A	0.9800	C9C—H91C	0.9900
C10A—H14A	0.9800	C9C—H92C	0.9900
C11A—H15A	0.9800	C10C—H12C	0.9800
C11A—H16A	0.9800	C10C—H13C	0.9800
C11A—H17A	0.9800	C10C—H14C	0.9800
C18A—C19A	1.529 (9)	C11C—H15C	0.9800
C18A—C21A	1.539 (9)	C11C—H16C	0.9800
C18A—H82A	1.0000	C11C—H17C	0.9800
C19A—C20A	1.517 (9)	C18C—C19C	1.520 (8)
C19A—H93A	0.9900	C18C—C21C	1.537 (8)
C19A—H94A	0.9900	C18C—H82C	1.0000
C20A—H23A	0.9800	C19C—C20C	1.513 (8)
C20A—H24A	0.9800	C19C—H93C	0.9900
C20A—H25A	0.9800	C19C—H94C	0.9900
C21A—H26A	0.9800	C20C—H23C	0.9800
C21A—H27A	0.9800	C20C—H24C	0.9800
C21A—H28A	0.9800	C20C—H25C	0.9800
C28A—C29A	1.525 (8)	C21C—H26C	0.9800
C28A—C31A	1.532 (9)	C21C—H27C	0.9800
C28A—H83A	1.0000	C21C—H28C	0.9800
C29A—C30A	1.518 (9)	O1D—C6D	1.230 (5)
C29A—H95A	0.9900	O2D—C12D	1.242 (5)
C29A—H96A	0.9900	O3D—C12D	1.273 (5)
C30A—H33A	0.9800	N1D—C1D	1.506 (5)
C30A—H34A	0.9800	N1D—H1D	0.9100
C30A—H35A	0.9800	N1D—H2D	0.9100
C31A—H36A	0.9800	N1D—H3D	0.9100
C31A—H37A	0.9800	N2D—C6D	1.334 (5)
C31A—H38A	0.9800	N2D—C7D	1.456 (5)
O1B—C6B	1.229 (5)	N2D—H4D	0.8800
O2B—C12B	1.246 (5)	C1D—C2D	1.530 (6)
O3B—C12B	1.263 (5)	C1D—C6D	1.533 (5)
N1B—C1B	1.487 (5)	C1D—H11D	1.0000
N1B—H1B	0.9361	C2D—C3D	1.542 (6)
N1B—H2B	0.9361	C2D—H21D	0.9900
N1B—H3B	0.9361	C2D—H22D	0.9900
N2B—C6B	1.335 (5)	C3D—C4D	1.533 (12)
N2B—C7B	1.464 (5)	C3D—C5D	1.544 (9)
N2B—H4B	0.8800	C3D—H31D	1.0000
C1B—C6B	1.525 (5)	C5D—H51D	0.9800
C1B—C2B	1.575 (6)	C5D—H52D	0.9800
C1B—H11B	1.0000	C5D—H53D	0.9800
C2B—C3B	1.515 (10)	C4D—H41D	0.9800
C2B—H21B	0.9900	C4D—H42D	0.9800
C2B—H22B	0.9900	C4D—H43D	0.9800
C3B—C4B	1.515 (10)	C32D—C33D	1.548 (12)
C3B—C5B	1.516 (10)	C32D—H63D	0.9900
C3B—H31B	1.0000	C32D—H64D	0.9900
C4B—H41B	0.9800	C33D—C35D	1.530 (16)
C4B—H42B	0.9800	C33D—C34D	1.543 (14)
C4B—H43B	0.9800	C33D—H32D	1.0000
C5B—H51B	0.9800	C34D—H44D	0.9800
C5B—H52B	0.9800	C34D—H45D	0.9800
C5B—H53B	0.9800	C34D—H46D	0.9800
C32B—C33B	1.527 (13)	C35D—H54D	0.9800
C32B—H63B	0.9900	C35D—H55D	0.9800
C32B—H64B	0.9900	C35D—H56D	0.9800
C33B—C35B	1.493 (13)	C7D—C12D	1.534 (5)
C33B—C34B	1.505 (14)	C7D—C8D	1.556 (6)
C33B—H32B	1.0000	C7D—H71D	1.0000
C35B—H54B	0.9800	C8D—C9D	1.529 (7)
C35B—H55B	0.9800	C8D—C11D	1.542 (7)
C35B—H56B	0.9800	C8D—H81D	1.0000
C34B—H44B	0.9800	C9D—C10D	1.522 (7)
C34B—H45B	0.9800	C9D—H91D	0.9900
C34B—H46B	0.9800	C9D—H92D	0.9900
C7B—C12B	1.549 (5)	C10D—H12D	0.9800
C7B—C8B	1.569 (6)	C10D—H13D	0.9800
C7B—H71B	1.0000	C10D—H14D	0.9800
C8B—C9B	1.542 (7)	C11D—H15D	0.9800
C8B—C11B	1.565 (7)	C11D—H16D	0.9800
C8B—H81B	1.0000	C11D—H17D	0.9800
C9B—C10B	1.519 (7)	C18D—C19D	1.521 (8)
C9B—H91B	0.9900	C18D—C21D	1.528 (7)
C9B—H92B	0.9900	C18D—H82D	1.0000
C10B—H12B	0.9800	C19D—C20D	1.534 (8)
C10B—H13B	0.9800	C19D—H93D	0.9900
C10B—H14B	0.9800	C19D—H94D	0.9900
C11B—H15B	0.9800	C20D—H23D	0.9800
C11B—H16B	0.9800	C20D—H24D	0.9800
C11B—H17B	0.9800	C20D—H25D	0.9800
C18B—C19B	1.504 (8)	C21D—H26D	0.9800
C18B—C21B	1.512 (7)	C21D—H27D	0.9800
C18B—H82B	1.0000	C21D—H28D	0.9800
C19B—C20B	1.514 (8)	O1E—H1E	0.91 (7)
C19B—H93B	0.9900	O1E—H2E	0.95 (7)
C19B—H94B	0.9900	O1F—H1F	0.87 (6)
C20B—H23B	0.9800	O1F—H2F	0.90 (6)
C20B—H24B	0.9800	O1G—H1G	0.82 (6)
C20B—H25B	0.9800	O1G—H2G	0.82 (6)

C1A—N1A—H1A	109.5	C18B—C21B—H26B	109.5
C1A—N1A—H2A	109.5	C18B—C21B—H27B	109.5
H1A—N1A—H2A	109.5	H26B—C21B—H27B	109.5
C1A—N1A—H3A	109.5	C18B—C21B—H28B	109.5
H1A—N1A—H3A	109.5	H26B—C21B—H28B	109.5
H2A—N1A—H3A	109.5	H27B—C21B—H28B	109.5
C6A—N2A—C7A	123.4 (3)	O2B—C12B—O3B	125.8 (4)
C6A—N2A—H4A	118.3	O2B—C12B—C7B	117.9 (3)
C7A—N2A—H4A	118.3	O3B—C12B—C7B	116.2 (3)
N1A—C1A—C2A	108.2 (3)	C1C—N1C—H1C	109.5
N1A—C1A—C6A	108.1 (3)	C1C—N1C—H2C	109.5
C2A—C1A—C6A	111.7 (3)	H1C—N1C—H2C	109.5
N1A—C1A—H11A	109.6	C1C—N1C—H3C	109.5
C2A—C1A—H11A	109.6	H1C—N1C—H3C	109.5
C6A—C1A—H11A	109.6	H2C—N1C—H3C	109.5
C1A—C2A—C3A	114.5 (4)	C6C—N2C—C7C	122.7 (3)
C1A—C2A—H21A	108.6	C6C—N2C—H4C	118.6
C3A—C2A—H21A	108.6	C7C—N2C—H4C	118.6
C1A—C2A—H22A	108.6	N1C—C1C—C6C	107.2 (3)
C3A—C2A—H22A	108.6	N1C—C1C—C2C	111.7 (3)
H21A—C2A—H22A	107.6	C6C—C1C—C2C	110.7 (3)
C4A—C3A—C2A	112.2 (4)	N1C—C1C—H11C	109.1
C4A—C3A—C5A	111.0 (5)	C6C—C1C—H11C	109.1
C2A—C3A—C5A	108.8 (4)	C2C—C1C—H11C	109.1
C4A—C3A—H31A	108.2	C3C—C2C—C1C	116.0 (3)
C2A—C3A—H31A	108.2	C3C—C2C—H21C	108.3
C5A—C3A—H31A	108.2	C1C—C2C—H21C	108.3
C3A—C4A—H41A	109.5	C3C—C2C—H22C	108.3
C3A—C4A—H42A	109.5	C1C—C2C—H22C	108.3
H41A—C4A—H42A	109.5	H21C—C2C—H22C	107.4
C3A—C4A—H43A	109.5	C2C—C3C—C4C	111.9 (4)
H41A—C4A—H43A	109.5	C2C—C3C—C5C	110.0 (4)
H42A—C4A—H43A	109.5	C4C—C3C—C5C	110.2 (4)
C3A—C5A—H51A	109.5	C2C—C3C—H31C	108.2
C3A—C5A—H52A	109.5	C4C—C3C—H31C	108.2
H51A—C5A—H52A	109.5	C5C—C3C—H31C	108.2
C3A—C5A—H53A	109.5	C3C—C5C—H51C	109.5
H51A—C5A—H53A	109.5	C3C—C5C—H52C	109.5
H52A—C5A—H53A	109.5	H51C—C5C—H52C	109.5
O1A—C6A—N2A	124.8 (4)	C3C—C5C—H53C	109.5
O1A—C6A—C1A	120.4 (4)	H51C—C5C—H53C	109.5
N2A—C6A—C1A	114.9 (3)	H52C—C5C—H53C	109.5
N2A—C7A—C12A	110.1 (3)	C3C—C4C—H41C	109.5
N2A—C7A—C8A	115.3 (5)	C3C—C4C—H42C	109.5
C12A—C7A—C8A	108.3 (5)	H41C—C4C—H42C	109.5
N2A—C7A—H71A	107.6	C3C—C4C—H43C	109.5
C12A—C7A—H71A	107.6	H41C—C4C—H43C	109.5
C8A—C7A—H71A	107.6	H42C—C4C—H43C	109.5
C9A—C8A—C11A	113.5 (7)	O1C—C6C—N2C	124.5 (4)
C9A—C8A—C7A	113.1 (6)	O1C—C6C—C1C	120.9 (3)
C11A—C8A—C7A	110.4 (5)	N2C—C6C—C1C	114.6 (3)
C9A—C8A—H81A	106.4	N2C—C7C—C12C	111.2 (3)
C11A—C8A—H81A	106.4	N2C—C7C—C8C	115.8 (4)
C7A—C8A—H81A	106.4	C12C—C7C—C8C	108.2 (4)
C8A—C9A—C10A	114.6 (6)	N2C—C7C—H71C	107.1
C8A—C9A—H91A	108.6	C12C—C7C—H71C	107.1
C10A—C9A—H91A	108.6	C8C—C7C—H71C	107.1
C8A—C9A—H92A	108.6	C9C—C8C—C11C	114.9 (6)
C10A—C9A—H92A	108.6	C9C—C8C—C7C	111.5 (5)
H91A—C9A—H92A	107.6	C11C—C8C—C7C	109.7 (5)
C9A—C10A—H12A	109.5	C9C—C8C—H81C	106.7
C9A—C10A—H13A	109.5	C11C—C8C—H81C	106.7
H12A—C10A—H13A	109.5	C7C—C8C—H81C	106.7
C9A—C10A—H14A	109.5	C10C—C9C—C8C	113.8 (6)
H12A—C10A—H14A	109.5	C10C—C9C—H91C	108.8
H13A—C10A—H14A	109.5	C8C—C9C—H91C	108.8
C8A—C11A—H15A	109.5	C10C—C9C—H92C	108.8
C8A—C11A—H16A	109.5	C8C—C9C—H92C	108.8
H15A—C11A—H16A	109.5	H91C—C9C—H92C	107.7
C8A—C11A—H17A	109.5	C9C—C10C—H12C	109.5
H15A—C11A—H17A	109.5	C9C—C10C—H13C	109.5
H16A—C11A—H17A	109.5	H12C—C10C—H13C	109.5
C19A—C18A—C21A	114.0 (9)	C9C—C10C—H14C	109.5
C19A—C18A—H82A	107.5	H12C—C10C—H14C	109.5
C21A—C18A—H82A	107.5	H13C—C10C—H14C	109.5
C20A—C19A—C18A	112.5 (9)	C8C—C11C—H15C	109.5
C20A—C19A—H93A	109.1	C8C—C11C—H16C	109.5
C18A—C19A—H93A	109.1	H15C—C11C—H16C	109.5
C20A—C19A—H94A	109.1	C8C—C11C—H17C	109.5
C18A—C19A—H94A	109.1	H15C—C11C—H17C	109.5
H93A—C19A—H94A	107.8	H16C—C11C—H17C	109.5
C19A—C20A—H23A	109.5	C19C—C18C—C21C	113.3 (6)
C19A—C20A—H24A	109.5	C19C—C18C—H82C	106.6
H23A—C20A—H24A	109.5	C21C—C18C—H82C	106.6
C19A—C20A—H25A	109.5	C20C—C19C—C18C	114.5 (6)
H23A—C20A—H25A	109.5	C20C—C19C—H93C	108.6
H24A—C20A—H25A	109.5	C18C—C19C—H93C	108.6
C18A—C21A—H26A	109.5	C20C—C19C—H94C	108.6
C18A—C21A—H27A	109.5	C18C—C19C—H94C	108.6
H26A—C21A—H27A	109.5	H93C—C19C—H94C	107.6
C18A—C21A—H28A	109.5	C19C—C20C—H23C	109.5
H26A—C21A—H28A	109.5	C19C—C20C—H24C	109.5
H27A—C21A—H28A	109.5	H23C—C20C—H24C	109.5
C29A—C28A—C31A	113.8 (7)	C19C—C20C—H25C	109.5
C29A—C28A—H83A	106.9	H23C—C20C—H25C	109.5
C31A—C28A—H83A	106.9	H24C—C20C—H25C	109.5
C30A—C29A—C28A	113.0 (8)	C18C—C21C—H26C	109.5
C30A—C29A—H95A	109.0	C18C—C21C—H27C	109.5
C28A—C29A—H95A	109.0	H26C—C21C—H27C	109.5
C30A—C29A—H96A	109.0	C18C—C21C—H28C	109.5
C28A—C29A—H96A	109.0	H26C—C21C—H28C	109.5
H95A—C29A—H96A	107.8	H27C—C21C—H28C	109.5
C29A—C30A—H33A	109.5	O2C—C12C—O3C	124.9 (3)
C29A—C30A—H34A	109.5	O2C—C12C—C7C	119.8 (3)
H33A—C30A—H34A	109.5	O3C—C12C—C7C	115.2 (3)
C29A—C30A—H35A	109.5	C6D—N2D—C7D	122.1 (3)
H33A—C30A—H35A	109.5	C6D—N2D—H4D	118.9
H34A—C30A—H35A	109.5	C7D—N2D—H4D	118.9
C28A—C31A—H36A	109.5	N1D—C1D—C2D	109.4 (3)
C28A—C31A—H37A	109.5	N1D—C1D—C6D	106.9 (3)
H36A—C31A—H37A	109.5	C2D—C1D—C6D	109.4 (4)
C28A—C31A—H38A	109.5	N1D—C1D—H11D	110.4
H36A—C31A—H38A	109.5	C2D—C1D—H11D	110.4
H37A—C31A—H38A	109.5	C6D—C1D—H11D	110.4
O2A—C12A—O3A	124.4 (4)	C1D—C2D—C3D	114.3 (4)
O2A—C12A—C7A	120.5 (4)	C1D—C2D—H21D	108.7
O3A—C12A—C7A	115.1 (4)	C3D—C2D—H21D	108.7
C6B—N2B—C7B	120.7 (3)	C1D—C2D—H22D	108.7
C6B—N2B—H4B	119.6	C3D—C2D—H22D	108.7
C7B—N2B—H4B	119.6	H21D—C2D—H22D	107.6
N1B—C1B—C6B	108.8 (3)	C4D—C3D—C2D	112.3 (7)
N1B—C1B—C2B	106.2 (4)	C4D—C3D—C5D	110.2 (6)
C6B—C1B—C2B	110.2 (4)	C2D—C3D—C5D	110.8 (5)
N1B—C1B—H11B	110.5	C4D—C3D—H31D	107.8
C6B—C1B—H11B	110.5	C2D—C3D—H31D	107.8
C2B—C1B—H11B	110.5	C5D—C3D—H31D	107.8
C3B—C2B—C1B	119.4 (5)	C3D—C5D—H51D	109.5
C3B—C2B—H21B	107.5	C3D—C5D—H52D	109.5
C1B—C2B—H21B	107.5	H51D—C5D—H52D	109.5
C3B—C2B—H22B	107.5	C3D—C5D—H53D	109.5
C1B—C2B—H22B	107.5	H51D—C5D—H53D	109.5
H21B—C2B—H22B	107.0	H52D—C5D—H53D	109.5
C4B—C3B—C2B	111.9 (5)	C3D—C4D—H41D	109.5
C4B—C3B—C5B	108.5 (6)	C3D—C4D—H42D	109.5
C2B—C3B—C5B	111.7 (6)	H41D—C4D—H42D	109.5
C4B—C3B—H31B	108.2	C3D—C4D—H43D	109.5
C2B—C3B—H31B	108.2	H41D—C4D—H43D	109.5
C5B—C3B—H31B	108.2	H42D—C4D—H43D	109.5
C3B—C4B—H41B	109.5	C33D—C32D—H63D	108.9
C3B—C4B—H42B	109.5	C33D—C32D—H64D	108.9
H41B—C4B—H42B	109.5	H63D—C32D—H64D	107.7
C3B—C4B—H43B	109.5	C35D—C33D—C34D	110.9 (13)
H41B—C4B—H43B	109.5	C35D—C33D—C32D	111.6 (13)
H42B—C4B—H43B	109.5	C34D—C33D—C32D	110.1 (12)
C3B—C5B—H51B	109.5	C35D—C33D—H32D	108.0
C3B—C5B—H52B	109.5	C34D—C33D—H32D	108.0
H51B—C5B—H52B	109.5	C32D—C33D—H32D	108.0
C3B—C5B—H53B	109.5	C33D—C34D—H44D	109.5
H51B—C5B—H53B	109.5	C33D—C34D—H45D	109.5
H52B—C5B—H53B	109.5	H44D—C34D—H45D	109.5
C33B—C32B—H63B	109.0	C33D—C34D—H46D	109.5
C33B—C32B—H64B	109.0	H44D—C34D—H46D	109.5
H63B—C32B—H64B	107.8	H45D—C34D—H46D	109.5
C35B—C33B—C34B	111.5 (11)	C33D—C35D—H54D	109.5
C35B—C33B—C32B	112.3 (10)	C33D—C35D—H55D	109.5
C34B—C33B—C32B	112.2 (10)	H54D—C35D—H55D	109.5
C35B—C33B—H32B	106.8	C33D—C35D—H56D	109.5
C34B—C33B—H32B	106.8	H54D—C35D—H56D	109.5
C32B—C33B—H32B	106.8	H55D—C35D—H56D	109.5
C33B—C35B—H54B	109.5	O1D—C6D—N2D	124.4 (4)
C33B—C35B—H55B	109.5	O1D—C6D—C1D	119.0 (3)
H54B—C35B—H55B	109.5	N2D—C6D—C1D	116.5 (3)
C33B—C35B—H56B	109.5	N2D—C7D—C12D	110.0 (3)
H54B—C35B—H56B	109.5	N2D—C7D—C8D	105.7 (4)
H55B—C35B—H56B	109.5	C12D—C7D—C8D	117.5 (4)
C33B—C34B—H44B	109.5	N2D—C7D—H71D	107.7
C33B—C34B—H45B	109.5	C12D—C7D—H71D	107.7
H44B—C34B—H45B	109.5	C8D—C7D—H71D	107.7
C33B—C34B—H46B	109.5	C9D—C8D—C11D	112.5 (5)
H44B—C34B—H46B	109.5	C9D—C8D—C7D	111.2 (5)
H45B—C34B—H46B	109.5	C11D—C8D—C7D	110.2 (5)
O1B—C6B—N2B	124.0 (4)	C9D—C8D—H81D	107.6
O1B—C6B—C1B	120.7 (3)	C11D—C8D—H81D	107.6
N2B—C6B—C1B	115.2 (3)	C7D—C8D—H81D	107.6
N2B—C7B—C12B	108.0 (3)	C10D—C9D—C8D	111.8 (6)
N2B—C7B—C8B	108.2 (4)	C10D—C9D—H91D	109.3
C12B—C7B—C8B	117.5 (4)	C8D—C9D—H91D	109.3
N2B—C7B—H71B	107.6	C10D—C9D—H92D	109.3
C12B—C7B—H71B	107.6	C8D—C9D—H92D	109.3
C8B—C7B—H71B	107.6	H91D—C9D—H92D	107.9
C9B—C8B—C11B	111.1 (5)	C9D—C10D—H12D	109.5
C9B—C8B—C7B	107.7 (5)	C9D—C10D—H13D	109.5
C11B—C8B—C7B	108.5 (5)	H12D—C10D—H13D	109.5
C9B—C8B—H81B	109.8	C9D—C10D—H14D	109.5
C11B—C8B—H81B	109.8	H12D—C10D—H14D	109.5
C7B—C8B—H81B	109.8	H13D—C10D—H14D	109.5
C10B—C9B—C8B	112.2 (6)	C8D—C11D—H15D	109.5
C10B—C9B—H91B	109.2	C8D—C11D—H16D	109.5
C8B—C9B—H91B	109.2	H15D—C11D—H16D	109.5
C10B—C9B—H92B	109.2	C8D—C11D—H17D	109.5
C8B—C9B—H92B	109.2	H15D—C11D—H17D	109.5
H91B—C9B—H92B	107.9	H16D—C11D—H17D	109.5
C9B—C10B—H12B	109.5	C19D—C18D—C21D	114.2 (6)
C9B—C10B—H13B	109.5	C19D—C18D—H82D	106.5
H12B—C10B—H13B	109.5	C21D—C18D—H82D	106.5
C9B—C10B—H14B	109.5	C18D—C19D—C20D	112.6 (6)
H12B—C10B—H14B	109.5	C18D—C19D—H93D	109.1
H13B—C10B—H14B	109.5	C20D—C19D—H93D	109.1
C8B—C11B—H15B	109.5	C18D—C19D—H94D	109.1
C8B—C11B—H16B	109.5	C20D—C19D—H94D	109.1
H15B—C11B—H16B	109.5	H93D—C19D—H94D	107.8
C8B—C11B—H17B	109.5	C19D—C20D—H23D	109.5
H15B—C11B—H17B	109.5	C19D—C20D—H24D	109.5
H16B—C11B—H17B	109.5	H23D—C20D—H24D	109.5
C19B—C18B—C21B	120.0 (7)	C19D—C20D—H25D	109.5
C19B—C18B—H82B	102.5	H23D—C20D—H25D	109.5
C21B—C18B—H82B	102.5	H24D—C20D—H25D	109.5
C18B—C19B—C20B	115.6 (6)	C18D—C21D—H26D	109.5
C18B—C19B—H93B	108.4	C18D—C21D—H27D	109.5
C20B—C19B—H93B	108.4	H26D—C21D—H27D	109.5
C18B—C19B—H94B	108.4	C18D—C21D—H28D	109.5
C20B—C19B—H94B	108.4	H26D—C21D—H28D	109.5
H93B—C19B—H94B	107.5	H27D—C21D—H28D	109.5
C19B—C20B—H23B	109.5	O2D—C12D—O3D	124.9 (4)
C19B—C20B—H24B	109.5	O2D—C12D—C7D	119.3 (3)
H23B—C20B—H24B	109.5	O3D—C12D—C7D	115.8 (3)
C19B—C20B—H25B	109.5	H1E—O1E—H2E	104 (6)
H23B—C20B—H25B	109.5	H1F—O1F—H2F	118 (5)
H24B—C20B—H25B	109.5	H1G—O1G—H2G	103 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O3Cⁱ	0.90	1.87	2.753 (4)	169
N1A—H2A···O3Dⁱⁱ	0.90	1.95	2.807 (4)	159
N1A—H3A···O2B	0.90	2.05	2.945 (4)	170
N2A—H4A···O1Eⁱⁱ	0.88	2.20	3.051 (5)	164
N1B—H1B···O1Bⁱⁱⁱ	0.94	1.97	2.809 (4)	147
N1B—H2B···O3A^iv	0.94	1.84	2.737 (4)	160
N1B—H3B···O3A^v	0.94	1.82	2.685 (4)	152
N2B—H4B···O1A	0.88	2.04	2.897 (4)	163
N1C—H1C···O1Gⁱ	0.91	1.97	2.801 (5)	153
N1C—H2C···O1Dⁱ	0.91	1.98	2.869 (4)	169
N1C—H3C···O3B	0.91	1.86	2.750 (4)	167
N2C—H4C···O2Dⁱⁱ	0.88	2.14	2.991 (4)	163
C1C—H11C···O2Dⁱⁱ	1.00	2.43	3.208 (5)	135
N1D—H1D···O1F^vi	0.91	1.84	2.664 (4)	149
N1D—H2D···O3D^vi	0.91	1.91	2.741 (4)	150
N1D—H3D···O1C^vi	0.91	2.17	3.040 (4)	159
N2D—H4D···O2C^vii	0.88	2.10	2.863 (4)	145
O1E—H1E···O3B	0.91 (7)	1.84 (7)	2.752 (4)	171 (6)
O1E—H2E···O2A^vii	0.95 (7)	1.79 (7)	2.702 (5)	160 (6)
O1F—H1F···O2C^viii	0.87 (6)	1.96 (6)	2.790 (4)	161 (5)
O1F—H2F···O1E	0.90 (6)	1.85 (6)	2.681 (5)	152 (5)
O1G—H1G···O3C	0.82 (6)	1.93 (6)	2.746 (4)	168 (5)
O1G—H2G···O2B^vi	0.82 (6)	2.02 (6)	2.815 (4)	163 (5)

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

Main chain torsion angles (°) for LI. top

Torsion angle	A	B	C	D
N1-C1-C6-N2 (ψ₁)	130.0 (4)	165.0 (5)	145.9 (3)	126.1 (3)
C1-C6-N2-C7 (ω₁)	173.9 (3)	162.5 (3)	-174.3 (3)	177.0 (3)
C6-N2-C7-C12 (φ₂)	-137.2 (4)	-148.8 (3)	-145.4 (3)	-146.4 (3)
N2-C7-C12-O2 (ψ_T)	-22.9 (6)	-32.4 (4)	-11.2 (5)	-26.0 (5)

Torsion angles (°) for Leu side chains. top

Torsion angle	A	B [0.710 (10)]^a	B [0.290 (10)]	C	D [0.868 (10)]	D [0.132 (10)]
N1-C1-C2-C3 (C₁¹)	-177.8 (4)	71.7 (6)	58.0 (13)	-57.0 (5)	-175.2 (6)	-176.7 (17)
C1-C2-C3-C4 (C₁^2,1)	64.3 (6)	87.1 (7)	64.5 (17)	-62.4 (5)	66.9 (7)	-77 (3)
C1-C2-C3-C5 (C₁^2,2)	-172.4 (4)	-151.1 (6)	-169.0 (13)	174.8 (4)	-169.4 (6)	159 (3)

Note: (a) Occupancy with e.s.d.

Torsion angles (°) for Ile side chains. top

Torsion angle	A [0.484 (17)]^a	A [0.240 (18)]	A [0.278 (8)]	B [0.565 (14)]	B [0.435 (14)]	C [0.534 (8)]	C [0.466 (8)]	D [0.502 (8)]	D [0.498 (8)]
N2-C7-C8-C9 (C₂^1,1)	60.8 (9)	80.2 (15)	177.6 (7)	-162.0 (5)	-174.5 (7)	65.6 (8)	-156.5 (6)	-161.5 (5)	63.9 (7)
N2-C7-C8-C11 (C₂^1,2)	-67.6 (9)	-46.2 (18)	50.0 (10)	77.7 (7)	44.8 (11)	-62.8 (7)	75.6 (8)	73.1 (6)	-64.5 (7)
C7-C8-C9-C10 (C₂²)	166.7 (9)	167 (2)	-84.4 (13)	173.2 (13)	175.3 (9)	173.2 (8)	71.8 (10)	-178.7 (7)	177.9 (7)

Note: (a) Occupancy with e.s.d.

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