β Turns, water cage formation and hydrogen bonding in the structures of L-valyl-L-phenylalanine

L-Valyl-L-phenylalanine has been crystallized as an orthorhombic dihydrate (1) in the shape of needles and as a monoclinic trihydrate (2) with Z = 16 (P2₁, Z′ = 8) in the shape of thin plates. Peptide molecules in these two structures occur in three basic conformations, termed c₁, c_2A and c_2B. c_2B has not been observed previously for dipeptides. Together with c₁ it forms a model pair for Type I and Type II β-turns in protein structures. The crystal packing of (2) is remarkable in that some of the L-Val side chains are exposed to the solvent region of the crystal rather than being located in a hydrophobic layer. The crystal packing thus offers a unique and detailed view of hydrogen-bond cage formation around the hydrophobic groups by the 24 cocrystallized water molecules. The eight —NH...⁻OOC— contacts in the structure are unusually short and the minimum N...O distance of 2.649 (5) Å represents a new extreme limit for this type of hydrogen bond in peptide structures.

Computing details

For both compounds, data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1997); software used to prepare material for publication: SHELXTL (Sheldrick, 1997).

(1) L-Val-L-Phe dihydrate

Crystal data

C14H24N2O5	Dx = 1.281 Mg m^−3
Mr = 300.35	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 8448 reflections
a = 5.6595 (4) Å	θ = 2.5–27.5°
b = 8.3306 (6) Å	µ = 0.10 mm^−1
c = 33.022 (2) Å	T = 150 K
V = 1556.90 (19) Å^3	Needle, colourless
Z = 4	1.50 × 0.15 × 0.05 mm
F(000) = 648

Data collection

Siemens SMART CCD diffractometer	3380 independent reflections
Radiation source: fine-focus sealed tube	3120 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
Detector resolution: 8.3 pixels mm^-1	θmax = 27.5°, θmin = 2.5°
Sets of exposures each taken over 0.3° ω rotation scans	h = −7→7
Absorption correction: empirical (using intensity measurements) SADABS (Sheldrick, 1996)	k = −10→10
Tmin = 0.865, Tmax = 0.995	l = −41→40
13537 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ^2(Fo^2) + (0.035P)^2 + 0.2523P] where P = (Fo^2 + 2Fc^2)/3
3380 reflections	(Δ/σ)max = 0.001
230 parameters	Δρmax = 0.18 e Å^−3
0 restraints	Δρmin = −0.19 e Å^−3

Special details

Refinement. Refinement of F² against ALL reflections.

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

	x	y	z	Uiso*/Ueq
O1A	0.43762 (17)	0.39420 (12)	0.82466 (3)	0.0219 (2)
O2A	0.44110 (16)	0.75399 (11)	0.79611 (3)	0.0197 (2)
O3A	0.71971 (16)	0.74084 (12)	0.84364 (3)	0.0219 (2)
N1A	0.1185 (2)	0.20080 (15)	0.78824 (3)	0.0188 (2)
H1A	0.039 (3)	0.107 (2)	0.7860 (5)	0.031 (3)*
H2A	0.088 (3)	0.262 (2)	0.7635 (5)	0.031 (3)*
H3A	0.287 (3)	0.181 (2)	0.7889 (5)	0.031 (3)*
N2A	0.1557 (2)	0.55994 (14)	0.84934 (3)	0.0164 (2)
H4A	0.015 (3)	0.5768 (19)	0.8511 (5)	0.020*
C1A	0.0373 (2)	0.29642 (16)	0.82395 (4)	0.0179 (3)
H15A	−0.112 (3)	0.3505 (10)	0.81729 (12)	0.021*
C2A	−0.0019 (3)	0.18277 (17)	0.86056 (4)	0.0212 (3)
H21A	−0.0918 (17)	0.0921 (17)	0.85093 (18)	0.025*
C3A	0.2294 (3)	0.11732 (18)	0.87802 (4)	0.0273 (3)
H31A	0.1941 (4)	0.0342 (13)	0.8983 (3)	0.038 (3)*
H32A	0.3181 (13)	0.2053 (9)	0.8909 (3)	0.038 (3)*
H33A	0.3248 (13)	0.0704 (12)	0.8561 (2)	0.038 (3)*
C4A	−0.1480 (3)	0.2637 (2)	0.89361 (4)	0.0279 (3)
H41A	−0.1966 (16)	0.1818 (8)	0.9142 (3)	0.033 (3)*
H42A	−0.2922 (17)	0.3134 (12)	0.88128 (13)	0.033 (3)*
H43A	−0.0509 (11)	0.3490 (12)	0.9071 (3)	0.033 (3)*
C5A	0.2289 (2)	0.42263 (16)	0.83223 (4)	0.0161 (3)
C6A	0.3199 (2)	0.68330 (16)	0.86361 (4)	0.0160 (3)
H61A	0.2258 (15)	0.7810 (16)	0.86758 (7)	0.019*
C7A	0.4293 (3)	0.64334 (17)	0.90484 (4)	0.0200 (3)
H71A	0.5403 (14)	0.5571 (10)	0.90117 (6)	0.024*
H72A	0.5168 (11)	0.7355 (11)	0.91401 (11)	0.024*
C8A	0.2575 (2)	0.59557 (17)	0.93785 (4)	0.0195 (3)
C9A	0.3135 (3)	0.46795 (18)	0.96363 (4)	0.0252 (3)
H91A	0.456 (3)	0.4098 (11)	0.95947 (9)	0.030*
C10	0.1643 (3)	0.4246 (2)	0.99520 (4)	0.0337 (4)
H10A	0.2071 (9)	0.3331 (19)	1.0132 (4)	0.040*
C11A	−0.0441 (3)	0.5084 (2)	1.00166 (4)	0.0335 (4)
H11A	−0.147 (2)	0.4789 (6)	1.0235 (4)	0.040*
C12A	−0.1025 (3)	0.6355 (2)	0.97633 (4)	0.0286 (3)
H12A	−0.244 (3)	0.6932 (12)	0.98070 (10)	0.034*
C13A	0.0463 (3)	0.67813 (18)	0.94450 (4)	0.0225 (3)
H13A	0.0041 (8)	0.7636 (16)	0.9273 (3)	0.027*
C14A	0.5116 (2)	0.72596 (15)	0.83186 (4)	0.0164 (3)
O1B	0.57932 (19)	0.07553 (14)	0.77479 (3)	0.0269 (2)
H1B	0.569 (3)	0.107 (2)	0.7492 (6)	0.040*
H2B	0.558 (4)	−0.028 (3)	0.7756 (5)	0.040*
O1C	1.00323 (18)	0.85977 (12)	0.78297 (3)	0.0199 (2)
H1C	0.903 (3)	0.820 (2)	0.8022 (5)	0.030*
H2C	1.147 (3)	0.816 (2)	0.7885 (5)	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1A	0.0141 (5)	0.0217 (5)	0.0298 (5)	0.0000 (4)	0.0005 (4)	−0.0038 (4)
O2A	0.0181 (5)	0.0232 (5)	0.0178 (4)	0.0006 (4)	0.0013 (4)	0.0022 (4)
O3A	0.0141 (5)	0.0291 (5)	0.0225 (4)	−0.0008 (4)	0.0013 (4)	0.0032 (4)
N1A	0.0196 (6)	0.0182 (6)	0.0185 (5)	−0.0028 (5)	−0.0009 (4)	−0.0020 (5)
N2A	0.0109 (5)	0.0192 (5)	0.0190 (5)	−0.0001 (5)	0.0007 (4)	−0.0011 (4)
C1A	0.0156 (7)	0.0191 (6)	0.0188 (6)	−0.0013 (5)	−0.0004 (5)	−0.0008 (5)
C2A	0.0239 (7)	0.0191 (6)	0.0207 (6)	−0.0072 (6)	0.0016 (5)	−0.0004 (5)
C3A	0.0334 (8)	0.0230 (7)	0.0257 (7)	0.0021 (6)	0.0004 (6)	0.0044 (6)
C4A	0.0253 (8)	0.0351 (8)	0.0233 (7)	−0.0052 (7)	0.0058 (6)	−0.0005 (6)
C5A	0.0166 (7)	0.0173 (6)	0.0143 (5)	−0.0007 (5)	−0.0020 (5)	0.0015 (5)
C6A	0.0149 (6)	0.0152 (6)	0.0178 (6)	−0.0003 (5)	0.0001 (5)	−0.0007 (5)
C7A	0.0159 (7)	0.0261 (7)	0.0181 (6)	−0.0013 (6)	−0.0007 (5)	−0.0002 (5)
C8A	0.0200 (7)	0.0244 (7)	0.0142 (5)	−0.0053 (6)	−0.0019 (5)	−0.0024 (5)
C9A	0.0244 (8)	0.0294 (8)	0.0219 (7)	−0.0008 (7)	−0.0028 (6)	0.0015 (6)
C10	0.0402 (10)	0.0379 (9)	0.0228 (7)	−0.0071 (8)	−0.0031 (7)	0.0088 (7)
C11A	0.0318 (9)	0.0497 (10)	0.0191 (7)	−0.0133 (8)	0.0050 (7)	−0.0003 (6)
C12A	0.0211 (8)	0.0428 (9)	0.0220 (7)	−0.0014 (7)	0.0009 (6)	−0.0075 (6)
C13A	0.0221 (7)	0.0274 (7)	0.0180 (6)	−0.0012 (6)	−0.0014 (5)	−0.0012 (5)
C14A	0.0153 (6)	0.0135 (6)	0.0202 (6)	0.0005 (5)	0.0018 (5)	−0.0009 (5)
O1B	0.0318 (6)	0.0234 (5)	0.0256 (5)	0.0036 (5)	0.0011 (4)	0.0037 (4)
O1C	0.0162 (5)	0.0244 (5)	0.0193 (4)	0.0010 (4)	0.0009 (4)	0.0027 (4)

Geometric parameters (Å, º)

O1A—C5A	1.2301 (17)	C6A—C7A	1.5324 (17)
O2A—C14A	1.2677 (15)	C6A—C14A	1.5501 (18)
O3A—C14A	1.2464 (17)	C6A—H61A	0.9812
N1A—C1A	1.4953 (17)	C7A—C8A	1.5141 (18)
N1A—H1A	0.904 (19)	C7A—H71A	0.9623
N1A—H2A	0.977 (17)	C7A—H72A	0.9623
N1A—H3A	0.970 (18)	C8A—C13A	1.396 (2)
N2A—C5A	1.3414 (17)	C8A—C9A	1.398 (2)
N2A—C6A	1.4638 (18)	C9A—C10	1.389 (2)
N2A—H4A	0.811 (18)	C9A—H91A	0.9527
C1A—C5A	1.5350 (18)	C10—C11A	1.387 (3)
C1A—C2A	1.5517 (18)	C10—H10A	0.9971
C1A—H15A	0.9807	C11A—C12A	1.389 (2)
C2A—C4A	1.526 (2)	C11A—H11A	0.9585
C2A—C3A	1.531 (2)	C12A—C13A	1.393 (2)
C2A—H21A	0.9649	C12A—H12A	0.9452
C3A—H31A	0.9848	C13A—H13A	0.9424
C3A—H32A	0.9848	O1B—H1B	0.89 (2)
C3A—H33A	0.9848	O1B—H2B	0.87 (2)
C4A—H41A	1.0020	O1C—H1C	0.916 (19)
C4A—H42A	1.0020	O1C—H2C	0.91 (2)
C4A—H43A	1.0020
C1A—N1A—H1A	111.8 (11)	N2A—C6A—C7A	112.96 (11)
C1A—N1A—H2A	109.0 (10)	N2A—C6A—C14A	112.81 (10)
H1A—N1A—H2A	107.2 (15)	C7A—C6A—C14A	111.61 (11)
C1A—N1A—H3A	111.9 (10)	N2A—C6A—H61A	106.3
H1A—N1A—H3A	110.4 (16)	C7A—C6A—H61A	106.3
H2A—N1A—H3A	106.3 (15)	C14A—C6A—H61A	106.3
C5A—N2A—C6A	122.54 (12)	C8A—C7A—C6A	115.94 (11)
C5A—N2A—H4A	118.8 (12)	C8A—C7A—H71A	108.3
C6A—N2A—H4A	118.6 (12)	C6A—C7A—H71A	108.3
N1A—C1A—C5A	106.75 (11)	C8A—C7A—H72A	108.3
N1A—C1A—C2A	109.47 (11)	C6A—C7A—H72A	108.3
C5A—C1A—C2A	112.35 (11)	H71A—C7A—H72A	107.4
N1A—C1A—H15A	109.4	C13A—C8A—C9A	118.23 (13)
C5A—C1A—H15A	109.4	C13A—C8A—C7A	122.24 (12)
C2A—C1A—H15A	109.4	C9A—C8A—C7A	119.50 (13)
C4A—C2A—C3A	110.56 (12)	C10—C9A—C8A	121.11 (15)
C4A—C2A—C1A	111.43 (12)	C10—C9A—H91A	119.4
C3A—C2A—C1A	112.86 (11)	C8A—C9A—H91A	119.4
C4A—C2A—H21A	107.2	C11A—C10—C9A	120.08 (15)
C3A—C2A—H21A	107.2	C11A—C10—H10A	120.0
C1A—C2A—H21A	107.2	C9A—C10—H10A	120.0
C2A—C3A—H31A	109.5	C10—C11A—C12A	119.57 (14)
C2A—C3A—H32A	109.5	C10—C11A—H11A	120.2
H31A—C3A—H32A	109.5	C12A—C11A—H11A	120.2
C2A—C3A—H33A	109.5	C11A—C12A—C13A	120.31 (15)
H31A—C3A—H33A	109.5	C11A—C12A—H12A	119.8
H32A—C3A—H33A	109.5	C13A—C12A—H12A	119.8
C2A—C4A—H41A	109.5	C12A—C13A—C8A	120.70 (14)
C2A—C4A—H42A	109.5	C12A—C13A—H13A	119.6
H41A—C4A—H42A	109.5	C8A—C13A—H13A	119.6
C2A—C4A—H43A	109.5	O3A—C14A—O2A	124.75 (12)
H41A—C4A—H43A	109.5	O3A—C14A—C6A	118.22 (11)
H42A—C4A—H43A	109.5	O2A—C14A—C6A	116.84 (11)
O1A—C5A—N2A	123.13 (13)	H1B—O1B—H2B	108.4 (17)
O1A—C5A—C1A	120.68 (12)	H1C—O1C—H2C	105.7 (15)
N2A—C5A—C1A	116.14 (12)
N1A—C1A—C5A—N2A	151.35 (11)	C2A—C1A—C5A—N2A	−88.64 (14)
C1A—C5A—N2A—C6A	172.31 (11)	C5A—N2A—C6A—C7A	−79.18 (15)
C5A—N2A—C6A—C14A	48.55 (16)	C14A—C6A—C7A—C8A	−178.45 (11)
N2A—C6A—C14A—O2A	48.45 (16)	C13A—C8A—C9A—C10	−0.4 (2)
N1A—C1A—C2A—C3A	70.85 (15)	C7A—C8A—C9A—C10	177.56 (14)
N1A—C1A—C2A—C4A	−164.06 (11)	C8A—C9A—C10—C11A	−0.1 (2)
N2A—C6A—C7A—C8A	−50.08 (16)	C9A—C10—C11A—C12A	0.1 (2)
C6A—C7A—C8A—C9A	138.07 (13)	C10—C11A—C12A—C13A	0.3 (2)
C6A—C7A—C8A—C13A	−44.08 (18)	C11A—C12A—C13A—C8A	−0.8 (2)
C5A—C1A—C2A—C4A	77.52 (14)	C9A—C8A—C13A—C12A	0.8 (2)
C5A—C1A—C2A—C3A	−47.58 (16)	C7A—C8A—C13A—C12A	−177.05 (14)
C6A—N2A—C5A—O1A	−5.12 (19)	N2A—C6A—C14A—O3A	−136.29 (12)
N1A—C1A—C5A—O1A	−31.16 (16)	C7A—C6A—C14A—O3A	−7.85 (17)
C2A—C1A—C5A—O1A	88.86 (15)	C7A—C6A—C14A—O2A	176.89 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O1C^i	0.904 (19)	2.073 (19)	2.9201 (16)	155.5 (16)
N1A—H2A···O1C^ii	0.977 (17)	1.814 (17)	2.7855 (15)	172.4 (15)
N1A—H3A···O1B	0.970 (18)	1.930 (18)	2.8439 (16)	156.1 (15)
N2A—H4A···O3A^iii	0.811 (18)	2.173 (17)	2.8972 (15)	148.9 (15)
O1B—H1B···O2A^ii	0.89 (2)	1.93 (2)	2.7759 (14)	158.1 (17)
O1B—H2B···O2A^iv	0.87 (2)	2.05 (2)	2.8780 (15)	158.8 (17)
O1C—H1C···O3A	0.916 (19)	1.838 (19)	2.7514 (14)	175.5 (16)
O1C—H2C···O2A^v	0.91 (2)	1.76 (2)	2.6657 (14)	172.4 (17)

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

(2) L-Val-L-Phe trihydrate

Crystal data

C14H26N2O6	F(000) = 2752
Mr = 318.37	Dx = 1.206 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 10.3137 (3) Å	Cell parameters from 49294 reflections
b = 45.2095 (12) Å	θ = 1.4–29.6°
c = 15.5891 (4) Å	µ = 0.09 mm^−1
β = 105.171 (1)°	T = 150 K
V = 7015.5 (3) Å^3	Plate, colourless
Z = 16	1.10 × 1.00 × 0.01 mm

Data collection

Siemens SMART CCD diffractometer	19842 independent reflections
Radiation source: fine-focus sealed tube	18611 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
Detector resolution: 8.3 pixels mm^-1	θmax = 29.6°, θmin = 1.4°
Sets of exposures each taken over 0.3° ω rotation scans	h = −14→14
Absorption correction: empirical (using intensity measurements) SADABS (Sheldrick, 1996)	k = −60→62
Tmin = 0.902, Tmax = 0.999	l = −19→21
72689 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)] = 0.075	H-atom parameters constrained
wR(F^2) = 0.208	w = 1/[σ^2(Fo^2) + (0.0713P)^2 + 9.9786P] where P = (Fo^2 + 2Fc^2)/3
S = 1.20	(Δ/σ)max = 0.041
19842 reflections	Δρmax = 0.40 e Å^−3
1475 parameters	Δρmin = −0.42 e Å^−3
1703 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.2 (8)

Special details

Refinement. Refinement of F² against ALL reflections.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1A	0.3198 (3)	0.21908 (7)	0.7949 (2)	0.0266 (6)
O2A	0.4246 (3)	0.17034 (8)	0.9800 (2)	0.0320 (7)
O3A	0.2196 (3)	0.15895 (8)	0.8976 (2)	0.0259 (6)
N1A	0.5047 (4)	0.25315 (8)	0.7191 (2)	0.0233 (7)
H1A	0.4542	0.2418	0.6744	0.035*
H2A	0.5793	0.2596	0.7038	0.035*
H3A	0.4556	0.2690	0.7283	0.035*
N2A	0.4824 (3)	0.18436 (7)	0.8151 (2)	0.0215 (7)
H4A	0.5670	0.1809	0.8167	0.026*
C1A	0.5459 (4)	0.23509 (8)	0.8028 (2)	0.0194 (7)
H15A	0.6315	0.2245	0.8039	0.023*
C2A	0.5702 (4)	0.25570 (8)	0.8843 (2)	0.0235 (8)
H21A	0.4876	0.2679	0.8792	0.028*
C3A	0.6887 (5)	0.27665 (11)	0.8878 (4)	0.0370 (11)
H31A	0.7029	0.2893	0.9404	0.055*
H32A	0.6689	0.2890	0.8342	0.055*
H33A	0.7700	0.2650	0.8910	0.055*
C4A	0.5948 (6)	0.23717 (12)	0.9689 (3)	0.0359 (11)
H41A	0.5176	0.2241	0.9654	0.054*
H42A	0.6066	0.2503	1.0204	0.054*
H43A	0.6759	0.2252	0.9751	0.054*
C5A	0.4370 (4)	0.21215 (8)	0.8032 (3)	0.0223 (8)
C6A	0.3979 (4)	0.15940 (7)	0.8256 (3)	0.0197 (7)
H61A	0.3209	0.1578	0.7713	0.024*
C7A	0.4838 (4)	0.13099 (8)	0.8349 (3)	0.0260 (9)
H71A	0.5252	0.1298	0.7844	0.031*
H72A	0.5571	0.1322	0.8903	0.031*
C8A	0.4032 (5)	0.10329 (8)	0.8368 (3)	0.0268 (9)
C9A	0.3450 (7)	0.08834 (12)	0.7586 (3)	0.0497 (16)
H91A	0.3602	0.0951	0.7043	0.060*
C10A	0.2636 (10)	0.06334 (15)	0.7585 (4)	0.070 (3)
H10A	0.2214	0.0538	0.7041	0.084*
C11A	0.2453 (8)	0.05278 (13)	0.8373 (4)	0.066 (2)
H11A	0.1929	0.0355	0.8377	0.079*
C12A	0.3032 (6)	0.06730 (13)	0.9154 (4)	0.0490 (15)
H12A	0.2906	0.0601	0.9698	0.059*
C13A	0.3809 (5)	0.09273 (11)	0.9150 (3)	0.0341 (10)
H13A	0.4186	0.1029	0.9692	0.041*
C14A	0.3428 (4)	0.16339 (9)	0.9077 (2)	0.0226 (8)
O1B	0.2235 (3)	0.17726 (8)	0.3151 (2)	0.0307 (5)
O2B	0.4863 (3)	0.22614 (7)	0.4920 (2)	0.0285 (5)
O3B	0.3659 (3)	0.21616 (7)	0.5887 (2)	0.0269 (5)
N1B	0.5241 (3)	0.17807 (8)	0.2521 (2)	0.0210 (5)
H1B	0.5101	0.1978	0.2573	0.031*
H2B	0.5479	0.1746	0.2008	0.031*
H3B	0.5910	0.1719	0.2992	0.031*
N2B	0.4300 (3)	0.17183 (7)	0.40891 (19)	0.0187 (4)
H4B	0.5156	0.1686	0.4132	0.022*
C1B	0.3976 (4)	0.16151 (8)	0.2505 (2)	0.0196 (5)
H15B	0.3293	0.1666	0.1940	0.024*
C2B	0.4213 (4)	0.12787 (8)	0.2516 (3)	0.0248 (6)
H21B	0.4977	0.1232	0.3042	0.030*
C3B	0.4610 (7)	0.11799 (12)	0.1675 (4)	0.0458 (11)
H31B	0.4756	0.0965	0.1695	0.069*
H32B	0.5439	0.1281	0.1647	0.069*
H33B	0.3889	0.1230	0.1148	0.069*
C4B	0.2982 (6)	0.11115 (12)	0.2618 (4)	0.0401 (9)
H41B	0.2740	0.1181	0.3150	0.060*
H42B	0.3183	0.0899	0.2675	0.060*
H43B	0.2231	0.1146	0.2094	0.060*
C5B	0.3429 (3)	0.17140 (9)	0.3284 (2)	0.0203 (5)
C6B	0.3877 (4)	0.17749 (8)	0.4898 (2)	0.0209 (5)
H61B	0.2887	0.1739	0.4761	0.025*
C7B	0.4581 (5)	0.15510 (8)	0.5627 (3)	0.0268 (6)
H71B	0.5568	0.1573	0.5747	0.032*
H72B	0.4326	0.1593	0.6184	0.032*
C8B	0.4182 (4)	0.12387 (9)	0.5332 (3)	0.0275 (6)
C9B	0.5040 (5)	0.10529 (10)	0.5025 (4)	0.0368 (8)
H91B	0.5916	0.1119	0.5028	0.044*
C10B	0.4617 (6)	0.07683 (11)	0.4712 (4)	0.0442 (10)
H10B	0.5210	0.0642	0.4508	0.053*
C11B	0.3346 (6)	0.06710 (11)	0.4701 (4)	0.0467 (10)
H11B	0.3056	0.0480	0.4479	0.056*
C12B	0.2499 (6)	0.08525 (11)	0.5013 (4)	0.0436 (10)
H12B	0.1628	0.0785	0.5017	0.052*
C13B	0.2914 (5)	0.11353 (10)	0.5324 (3)	0.0327 (7)
H13B	0.2319	0.1259	0.5535	0.039*
C14B	0.4147 (4)	0.20933 (8)	0.5251 (2)	0.0206 (5)
O1C	0.7576 (4)	0.21263 (8)	0.2908 (3)	0.0255 (7)	0.894 (3)
O2C	0.8974 (3)	0.17522 (9)	0.4881 (2)	0.0332 (7)	0.894 (3)
O3C	0.6990 (3)	0.15827 (7)	0.4081 (2)	0.0253 (6)	0.894 (3)
N1C	0.8629 (4)	0.25437 (8)	0.2050 (2)	0.0203 (7)	0.894 (3)
H1C	0.8612	0.2446	0.1538	0.031*	0.894 (3)
H2C	0.8930	0.2731	0.2017	0.031*	0.894 (3)
H3C	0.7786	0.2550	0.2129	0.031*	0.894 (3)
N2C	0.9510 (3)	0.18631 (7)	0.3206 (3)	0.0229 (7)	0.894 (3)
H4C	1.0376	0.1858	0.3243	0.028*	0.894 (3)
C1C	0.9547 (4)	0.23871 (9)	0.2816 (3)	0.0197 (8)	0.894 (3)
H15C	1.0376	0.2325	0.2647	0.024*	0.894 (3)
C2C	0.9940 (5)	0.25957 (10)	0.3629 (3)	0.0241 (9)	0.894 (3)
H21C	1.0369	0.2774	0.3438	0.029*	0.894 (3)
C3C	0.8740 (5)	0.27069 (14)	0.3944 (4)	0.0356 (12)	0.894 (3)
H31C	0.9061	0.2832	0.4470	0.053*	0.894 (3)
H32C	0.8248	0.2538	0.4094	0.053*	0.894 (3)
H33C	0.8143	0.2822	0.3469	0.053*	0.894 (3)
C4C	1.1008 (6)	0.24490 (15)	0.4373 (4)	0.0401 (14)	0.894 (3)
H41C	1.1767	0.2388	0.4146	0.060*	0.894 (3)
H42C	1.0622	0.2275	0.4590	0.060*	0.894 (3)
H43C	1.1319	0.2590	0.4862	0.060*	0.894 (3)
C5C	0.8792 (5)	0.21125 (8)	0.2991 (3)	0.0190 (10)	0.894 (3)
C6C	0.8796 (3)	0.16008 (7)	0.3377 (3)	0.0197 (7)	0.894 (3)
H61C	0.8037	0.1562	0.2841	0.024*	0.894 (3)
C7C	0.9739 (4)	0.13296 (8)	0.3527 (4)	0.0293 (9)	0.894 (3)
H71C	1.0218	0.1322	0.3054	0.035*	0.894 (3)
H72C	1.0418	0.1350	0.4105	0.035*	0.894 (3)
C8C	0.8976 (4)	0.10450 (8)	0.3522 (3)	0.0283 (9)	0.894 (3)
C9C	0.8438 (7)	0.08961 (12)	0.2728 (4)	0.0476 (14)	0.894 (3)
H91C	0.8617	0.0967	0.2196	0.057*	0.894 (3)
C10C	0.7634 (9)	0.06432 (15)	0.2695 (5)	0.069 (2)	0.894 (3)
H10C	0.7235	0.0550	0.2142	0.082*	0.894 (3)
C11C	0.7428 (8)	0.05306 (13)	0.3472 (5)	0.071 (3)	0.894 (3)
H11C	0.6913	0.0356	0.3460	0.085*	0.894 (3)
C12C	0.7970 (6)	0.06728 (13)	0.4262 (4)	0.0546 (18)	0.894 (3)
H12C	0.7829	0.0596	0.4797	0.066*	0.894 (3)
C13C	0.8729 (5)	0.09306 (12)	0.4284 (3)	0.0388 (11)	0.894 (3)
H13C	0.9081	0.1029	0.4835	0.047*	0.894 (3)
C14C	0.8203 (3)	0.16502 (9)	0.4180 (2)	0.0223 (8)	0.894 (3)
O1M	0.793 (3)	0.2207 (8)	0.289 (4)	0.047 (13)*	0.106 (3)
O2M	0.8974 (3)	0.17522 (9)	0.4881 (2)	0.0332 (7)	0.11
O3M	0.6990 (3)	0.15827 (7)	0.4081 (2)	0.0253 (6)	0.11
N1M	0.985 (3)	0.2542 (6)	0.2193 (16)	0.022 (6)*	0.106 (3)
H1M	0.9631	0.2426	0.1699	0.033*	0.106 (3)
H2M	1.0551	0.2662	0.2169	0.033*	0.106 (3)
H3M	0.9132	0.2655	0.2218	0.033*	0.106 (3)
N2M	0.9510 (3)	0.18631 (7)	0.3206 (3)	0.0229 (7)	0.11
H4M	1.0375	0.1836	0.3270	0.028*	0.106 (3)
C1M	1.025 (3)	0.2350 (4)	0.3006 (14)	0.010 (5)*	0.106 (3)
H15M	1.1081	0.2237	0.3003	0.012*	0.106 (3)
C2M	1.051 (3)	0.2542 (6)	0.3857 (15)	0.016 (7)*	0.106 (3)
H21M	0.9672	0.2657	0.3841	0.020*	0.106 (3)
C3M	1.164 (5)	0.2759 (9)	0.389 (3)	0.044 (12)*	0.106 (3)
H31M	1.1407	0.2887	0.3363	0.066*	0.106 (3)
H32M	1.2466	0.2649	0.3897	0.066*	0.106 (3)
H33M	1.1788	0.2880	0.4426	0.066*	0.106 (3)
C4M	1.080 (5)	0.2337 (9)	0.4671 (19)	0.031 (9)*	0.106 (3)
H41M	1.0002	0.2219	0.4663	0.047*	0.106 (3)
H42M	1.1042	0.2456	0.5215	0.047*	0.106 (3)
H43M	1.1550	0.2205	0.4656	0.047*	0.106 (3)
C5M	0.909 (2)	0.2134 (4)	0.297 (3)	0.033 (18)*	0.106 (3)
C6M	0.8796 (3)	0.16008 (7)	0.3377 (3)	0.0197 (7)	0.11
H61M	0.8037	0.1562	0.2841	0.024*	0.106 (3)
C7M	0.9739 (4)	0.13296 (8)	0.3527 (4)	0.0293 (9)	0.11
H71M	1.0218	0.1322	0.3054	0.035*	0.106 (3)
H72M	1.0418	0.1350	0.4105	0.035*	0.106 (3)
C8M	0.8976 (4)	0.10450 (8)	0.3522 (3)	0.0283 (9)	0.11
C9M	0.8438 (7)	0.08961 (12)	0.2728 (4)	0.0476 (14)	0.11
H91M	0.8617	0.0967	0.2196	0.057*	0.106 (3)
C10M	0.7634 (9)	0.06432 (15)	0.2695 (5)	0.069 (2)	0.11
H10M	0.7235	0.0550	0.2142	0.082*	0.106 (3)
C11M	0.7428 (8)	0.05306 (13)	0.3472 (5)	0.071 (3)	0.11
H11M	0.6913	0.0356	0.3460	0.085*	0.106 (3)
C12M	0.7970 (6)	0.06728 (13)	0.4262 (4)	0.0546 (18)	0.11
H12M	0.7829	0.0596	0.4797	0.066*	0.106 (3)
C13M	0.8729 (5)	0.09306 (12)	0.4284 (3)	0.0388 (11)	0.11
H13M	0.9081	0.1029	0.4835	0.047*	0.106 (3)
C14M	0.8203 (3)	0.16502 (9)	0.4180 (2)	0.0223 (8)	0.11
O1D	0.7532 (3)	0.17922 (8)	−0.1754 (2)	0.0307 (5)
O2D	1.0027 (3)	0.22200 (7)	0.0022 (2)	0.0285 (5)
O3D	0.8801 (3)	0.20944 (8)	0.0957 (2)	0.0269 (5)
N1D	1.0426 (3)	0.18232 (8)	−0.2457 (2)	0.0210 (5)
H1D	1.0249	0.2017	−0.2376	0.031*
H2D	1.0641	0.1802	−0.2984	0.031*
H3D	1.1126	0.1762	−0.2006	0.031*
N2D	0.9565 (3)	0.16836 (7)	−0.08524 (19)	0.0187 (4)
H4D	1.0407	0.1637	−0.0816	0.022*
C1D	0.9210 (4)	0.16408 (8)	−0.2467 (2)	0.0196 (5)
H15D	0.8489	0.1694	−0.3011	0.024*
C2D	0.9489 (4)	0.13066 (8)	−0.2502 (3)	0.0248 (6)
H21D	1.0266	0.1256	−0.1988	0.030*
C3D	0.9865 (7)	0.12277 (12)	−0.3360 (4)	0.0458 (11)
H31D	1.0028	0.1014	−0.3374	0.069*
H32D	1.0680	0.1335	−0.3383	0.069*
H33D	0.9128	0.1283	−0.3872	0.069*
C4D	0.8269 (6)	0.11286 (12)	−0.2414 (4)	0.0401 (9)
H41D	0.8461	0.0917	−0.2434	0.060*
H42D	0.7490	0.1179	−0.2905	0.060*
H43D	0.8074	0.1176	−0.1847	0.060*
C5D	0.8704 (4)	0.17158 (9)	−0.1653 (2)	0.0203 (5)
C6D	0.9142 (4)	0.17233 (8)	−0.0038 (2)	0.0209 (5)
H61D	0.8158	0.1679	−0.0180	0.025*
C7D	0.9865 (5)	0.14976 (8)	0.0667 (3)	0.0268 (6)
H71D	1.0848	0.1516	0.0759	0.032*
H72D	0.9656	0.1541	0.1239	0.032*
C8D	0.9435 (4)	0.11845 (8)	0.0383 (3)	0.0275 (6)
C9D	1.0285 (5)	0.09917 (10)	0.0098 (4)	0.0368 (8)
H91D	1.1167	0.1053	0.0102	0.044*
C10D	0.9848 (6)	0.07055 (11)	−0.0195 (4)	0.0442 (10)
H10D	1.0430	0.0575	−0.0395	0.053*
C11D	0.8573 (6)	0.06144 (11)	−0.0194 (4)	0.0467 (10)
H11D	0.8279	0.0421	−0.0387	0.056*
C12D	0.7727 (6)	0.08047 (11)	0.0088 (4)	0.0436 (10)
H12D	0.6850	0.0741	0.0091	0.052*
C13D	0.8149 (5)	0.10900 (10)	0.0371 (3)	0.0327 (7)
H13D	0.7553	0.1221	0.0556	0.039*
C14D	0.9346 (4)	0.20400 (8)	0.0336 (2)	0.0206 (5)
O1E	−0.0343 (4)	0.36702 (8)	0.8063 (2)	0.0260 (7)	0.894 (3)
O2E	−0.2559 (4)	0.40379 (10)	0.6431 (3)	0.0311 (10)	0.894 (3)
O3E	−0.2375 (4)	0.42378 (9)	0.7769 (3)	0.0253 (9)	0.894 (3)
N1E	0.1593 (4)	0.32709 (9)	0.8031 (3)	0.0271 (9)	0.894 (3)
H1E	0.2229	0.3398	0.8338	0.041*	0.894 (3)
H2E	0.1994	0.3101	0.7917	0.041*	0.894 (3)
H3E	0.1005	0.3228	0.8359	0.041*	0.894 (3)
N2E	0.0241 (4)	0.39382 (8)	0.6997 (3)	0.0226 (8)	0.894 (3)
H4E	0.0641	0.3944	0.6563	0.027*	0.894 (3)
C1E	0.0852 (4)	0.34105 (9)	0.7173 (3)	0.0226 (9)	0.894 (3)
H15E	0.1499	0.3468	0.6823	0.027*	0.894 (3)
C2E	−0.0207 (5)	0.31944 (10)	0.6627 (3)	0.0280 (10)	0.894 (3)
H21E	−0.0805	0.3130	0.7004	0.034*	0.894 (3)
C3E	0.0484 (6)	0.29191 (11)	0.6372 (4)	0.0354 (12)	0.894 (3)
H31E	−0.0196	0.2787	0.6009	0.053*	0.894 (3)
H32E	0.0972	0.2815	0.6912	0.053*	0.894 (3)
H33E	0.1115	0.2979	0.6031	0.053*	0.894 (3)
C4E	−0.1069 (7)	0.33483 (14)	0.5800 (4)	0.0445 (16)	0.894 (3)
H41E	−0.1747	0.3210	0.5466	0.067*	0.894 (3)
H42E	−0.0497	0.3414	0.5424	0.067*	0.894 (3)
H43E	−0.1516	0.3520	0.5979	0.067*	0.894 (3)
C5E	0.0190 (4)	0.36877 (8)	0.7438 (3)	0.0206 (8)	0.894 (3)
C6E	−0.0381 (4)	0.42042 (8)	0.7249 (3)	0.0183 (8)	0.894 (3)
H61E	0.0058	0.4249	0.7887	0.022*	0.894 (3)
C7E	−0.0152 (5)	0.44678 (9)	0.6682 (3)	0.0257 (9)	0.894 (3)
H71E	0.0809	0.4476	0.6687	0.031*	0.894 (3)
H72E	−0.0682	0.4438	0.6060	0.031*	0.894 (3)
C8E	−0.0552 (5)	0.47562 (10)	0.7020 (3)	0.0284 (10)	0.894 (3)
C9E	0.0380 (6)	0.49270 (12)	0.7623 (5)	0.0442 (15)	0.894 (3)
H91E	0.1294	0.4867	0.7798	0.053*	0.894 (3)
C10E	−0.0013 (8)	0.51878 (15)	0.7978 (6)	0.065 (2)	0.894 (3)
H10E	0.0628	0.5299	0.8406	0.078*	0.894 (3)
C11E	−0.1322 (8)	0.52823 (15)	0.7707 (5)	0.059 (2)	0.894 (3)
H11E	−0.1583	0.5461	0.7933	0.071*	0.894 (3)
C12E	−0.2254 (7)	0.51155 (14)	0.7104 (5)	0.054 (2)	0.894 (3)
H12E	−0.3164	0.5179	0.6921	0.065*	0.894 (3)
C13E	−0.1870 (5)	0.48548 (13)	0.6763 (4)	0.0375 (13)	0.894 (3)
H13E	−0.2522	0.4743	0.6346	0.045*	0.894 (3)
C14E	−0.1896 (4)	0.41537 (10)	0.7146 (3)	0.0203 (8)	0.894 (3)
O1N	−0.023 (4)	0.3788 (6)	0.7975 (19)	0.0260 (7)	0.11
O2N	−0.267 (3)	0.4148 (10)	0.648 (2)	0.0311 (10)	0.11
O3N	−0.246 (3)	0.4313 (11)	0.786 (2)	0.0253 (9)	0.11
N1N	0.117 (3)	0.3334 (5)	0.7561 (17)	0.0271 (9)	0.11
H1N	0.1849	0.3389	0.8034	0.041*	0.106 (3)
H2N	0.1421	0.3174	0.7292	0.041*	0.106 (3)
H3N	0.0429	0.3288	0.7751	0.041*	0.106 (3)
N2N	0.017 (3)	0.4102 (4)	0.6959 (18)	0.0226 (8)	0.11
H4N	0.0565	0.4133	0.6530	0.027*	0.106 (3)
C1N	0.084 (2)	0.3584 (4)	0.6913 (13)	0.013 (6)*	0.106 (3)
H15N	0.1699	0.3659	0.6815	0.015*	0.106 (3)
C2N	−0.006 (3)	0.3484 (6)	0.6011 (14)	0.033 (9)*	0.106 (3)
H21N	−0.0183	0.3658	0.5603	0.040*	0.106 (3)
C3N	−0.146 (3)	0.3391 (10)	0.607 (3)	0.029 (10)*	0.106 (3)
H31N	−0.2011	0.3339	0.5482	0.043*	0.106 (3)
H32N	−0.1875	0.3555	0.6313	0.043*	0.106 (3)
H33N	−0.1377	0.3219	0.6469	0.043*	0.106 (3)
C4N	0.062 (4)	0.3240 (11)	0.560 (3)	0.059 (16)*	0.106 (3)
H41N	0.1525	0.3303	0.5597	0.088*	0.106 (3)
H42N	0.0091	0.3202	0.4989	0.088*	0.106 (3)
H43N	0.0671	0.3058	0.5951	0.088*	0.106 (3)
C5N	0.020 (3)	0.3834 (4)	0.7325 (16)	0.0206 (8)	0.11
C6N	−0.053 (2)	0.4344 (4)	0.7274 (15)	0.0183 (8)	0.11
H61N	−0.0072	0.4383	0.7913	0.022*	0.106 (3)
C7N	−0.042 (3)	0.4624 (4)	0.6728 (18)	0.0257 (9)	0.11
H71N	0.0509	0.4644	0.6672	0.031*	0.106 (3)
H72N	−0.1028	0.4605	0.6123	0.031*	0.106 (3)
C8N	−0.079 (2)	0.4898 (4)	0.716 (2)	0.0284 (10)	0.11
C9N	0.017 (3)	0.5049 (10)	0.781 (3)	0.0442 (15)	0.11
H91N	0.1090	0.4998	0.7914	0.053*	0.106 (3)
C10N	−0.023 (4)	0.5275 (12)	0.830 (4)	0.065 (2)	0.11
H10N	0.0381	0.5350	0.8823	0.078*	0.106 (3)
C11N	−0.151 (5)	0.5388 (9)	0.803 (4)	0.059 (2)	0.11
H11N	−0.1728	0.5570	0.8262	0.071*	0.106 (3)
C12N	−0.248 (4)	0.5235 (10)	0.741 (4)	0.054 (2)	0.11
H12N	−0.3390	0.5296	0.7279	0.065*	0.106 (3)
C13N	−0.212 (3)	0.4991 (9)	0.697 (3)	0.0375 (13)	0.11
H13N	−0.2784	0.4888	0.6544	0.045*	0.106 (3)
C14N	−0.201 (2)	0.4265 (7)	0.7194 (18)	0.0203 (8)	0.11
O1F	0.1408 (3)	0.39970 (10)	0.5519 (2)	0.0356 (6)
O2F	−0.0099 (3)	0.35940 (7)	0.3193 (2)	0.0278 (5)
O3F	−0.1995 (3)	0.36633 (8)	0.3605 (2)	0.0290 (5)
N1F	0.3847 (3)	0.40395 (8)	0.4338 (2)	0.0203 (5)
H1F	0.3571	0.3848	0.4267	0.030*
H2F	0.4759	0.4046	0.4527	0.030*
H3F	0.3568	0.4136	0.3810	0.030*
N2F	0.0985 (3)	0.41156 (8)	0.4057 (2)	0.0194 (4)
H4F	0.1331	0.4170	0.3622	0.023*
C1F	0.3258 (3)	0.41851 (8)	0.5011 (2)	0.0200 (5)
H15F	0.3782	0.4119	0.5615	0.024*
C2F	0.3389 (4)	0.45242 (9)	0.4964 (3)	0.0265 (6)
H21F	0.2975	0.4588	0.4337	0.032*
C3F	0.4870 (5)	0.46138 (13)	0.5209 (5)	0.0464 (10)
H31F	0.4941	0.4829	0.5167	0.070*
H32F	0.5319	0.4519	0.4798	0.070*
H33F	0.5300	0.4550	0.5818	0.070*
C4F	0.2642 (6)	0.46795 (13)	0.5564 (4)	0.0438 (9)
H41F	0.2724	0.4894	0.5509	0.066*
H42F	0.3033	0.4620	0.6182	0.066*
H43F	0.1691	0.4624	0.5384	0.066*
C5F	0.1797 (3)	0.40871 (9)	0.4879 (2)	0.0210 (5)
C6F	−0.0450 (3)	0.40599 (8)	0.3866 (3)	0.0208 (5)
H61F	−0.0731	0.4093	0.4426	0.025*
C7F	−0.1196 (4)	0.42885 (9)	0.3171 (3)	0.0278 (6)
H71F	−0.0875	0.4272	0.2628	0.033*
H72F	−0.2171	0.4245	0.3008	0.033*
C8F	−0.0966 (4)	0.45996 (9)	0.3530 (3)	0.0284 (6)
C9F	−0.0071 (5)	0.47907 (10)	0.3285 (4)	0.0372 (8)
H91F	0.0370	0.4732	0.2848	0.045*
C10F	0.0181 (6)	0.50713 (11)	0.3682 (4)	0.0481 (10)
H10F	0.0825	0.5198	0.3535	0.058*
C11F	−0.0500 (6)	0.51622 (12)	0.4282 (4)	0.0489 (11)
H11F	−0.0356	0.5356	0.4528	0.059*
C12F	−0.1390 (6)	0.49753 (11)	0.4530 (4)	0.0462 (10)
H12F	−0.1835	0.5037	0.4962	0.055*
C13F	−0.1640 (5)	0.46942 (10)	0.4146 (4)	0.0368 (8)
H13F	−0.2273	0.4567	0.4306	0.044*
C14F	−0.0866 (4)	0.37434 (8)	0.3540 (3)	0.0223 (5)
O1G	0.4607 (3)	0.37691 (7)	0.2887 (2)	0.0247 (6)
O2G	0.2264 (3)	0.41753 (9)	0.1403 (2)	0.0325 (7)
O3G	0.2483 (3)	0.43138 (7)	0.2807 (2)	0.0252 (6)
N1G	0.6071 (4)	0.33312 (7)	0.2474 (2)	0.0213 (7)
H1G	0.6208	0.3163	0.2189	0.032*
H2G	0.5388	0.3302	0.2734	0.032*
H3G	0.6834	0.3378	0.2898	0.032*
N2G	0.5086 (4)	0.40920 (7)	0.1909 (2)	0.0224 (7)
H4G	0.5467	0.4122	0.1473	0.027*
C1G	0.5717 (4)	0.35776 (7)	0.1821 (2)	0.0192 (7)
H15G	0.6562	0.3655	0.1702	0.023*
C2G	0.4756 (4)	0.34836 (9)	0.0936 (3)	0.0261 (8)
H21G	0.4535	0.3667	0.0570	0.031*
C3G	0.3420 (4)	0.33628 (12)	0.1040 (3)	0.0331 (10)
H31G	0.3032	0.3503	0.1382	0.050*
H32G	0.3573	0.3173	0.1353	0.050*
H33G	0.2799	0.3335	0.0452	0.050*
C4G	0.5435 (6)	0.32728 (11)	0.0413 (3)	0.0334 (10)
H41G	0.4792	0.3218	−0.0147	0.050*
H42G	0.5735	0.3094	0.0766	0.050*
H43G	0.6211	0.3372	0.0287	0.050*
C5G	0.5095 (4)	0.38229 (7)	0.2265 (2)	0.0201 (7)
C6G	0.4436 (4)	0.43369 (8)	0.2253 (3)	0.0205 (7)
H61G	0.4888	0.4365	0.2898	0.025*
C7G	0.4606 (5)	0.46216 (8)	0.1739 (3)	0.0292 (9)
H71G	0.5552	0.4638	0.1713	0.035*
H72G	0.4034	0.4608	0.1122	0.035*
C8G	0.4226 (4)	0.48940 (8)	0.2178 (3)	0.0284 (9)
C9G	0.5166 (6)	0.50269 (15)	0.2867 (5)	0.061 (2)
H91G	0.6059	0.4953	0.3043	0.073*
C10G	0.4800 (7)	0.52711 (17)	0.3306 (6)	0.076 (3)
H10G	0.5444	0.5358	0.3790	0.091*
C11G	0.3527 (7)	0.53868 (13)	0.3047 (5)	0.062 (2)
H11G	0.3290	0.5554	0.3345	0.074*
C12G	0.2601 (7)	0.52581 (14)	0.2354 (4)	0.0580 (19)
H12G	0.1718	0.5337	0.2165	0.070*
C13G	0.2951 (5)	0.50117 (12)	0.1924 (4)	0.0413 (12)
H13G	0.2298	0.4923	0.1448	0.050*
C14G	0.2931 (4)	0.42683 (8)	0.2144 (2)	0.0202 (7)
O1H	0.6578 (3)	0.41302 (10)	0.0606 (2)	0.0356 (6)
O2H	0.5032 (3)	0.36175 (7)	−0.1664 (2)	0.0278 (5)
O3H	0.3179 (3)	0.37123 (8)	−0.1223 (2)	0.0290 (5)
N1H	0.9040 (3)	0.40958 (8)	−0.0569 (2)	0.0203 (5)
H1H	0.8779	0.3903	−0.0570	0.030*
H2H	0.9951	0.4107	−0.0378	0.030*
H3H	0.8761	0.4170	−0.1129	0.030*
N2H	0.6178 (3)	0.41502 (8)	−0.0894 (2)	0.0194 (4)
H4H	0.6536	0.4167	−0.1346	0.023*
C1H	0.8431 (3)	0.42707 (8)	0.0039 (2)	0.0200 (5)
H15H	0.8955	0.4231	0.0665	0.024*
C2H	0.8506 (4)	0.46045 (9)	−0.0141 (3)	0.0265 (6)
H21H	0.8027	0.4642	−0.0777	0.032*
C3H	0.9968 (5)	0.47032 (13)	0.0005 (5)	0.0464 (10)
H31H	0.9998	0.4917	−0.0091	0.070*
H32H	1.0369	0.4600	−0.0415	0.070*
H33H	1.0473	0.4656	0.0614	0.070*
C4H	0.7801 (6)	0.47819 (13)	0.0440 (4)	0.0438 (9)
H41H	0.6873	0.4713	0.0339	0.066*
H42H	0.7801	0.4992	0.0286	0.066*
H43H	0.8276	0.4755	0.1067	0.066*
C5H	0.6976 (3)	0.41701 (9)	−0.0066 (2)	0.0210 (5)
C6H	0.4736 (3)	0.41020 (8)	−0.1068 (3)	0.0208 (5)
H61H	0.4470	0.4149	−0.0511	0.025*
C7H	0.3980 (4)	0.43184 (9)	−0.1799 (3)	0.0278 (6)
H71H	0.4287	0.4288	−0.2343	0.033*
H72H	0.3005	0.4276	−0.1945	0.033*
C8H	0.4219 (4)	0.46352 (9)	−0.1501 (3)	0.0284 (6)
C9H	0.5043 (5)	0.48217 (10)	−0.1831 (4)	0.0372 (8)
H91H	0.5450	0.4753	−0.2275	0.045*
C10H	0.5275 (6)	0.51120 (11)	−0.1510 (4)	0.0481 (10)
H10H	0.5863	0.5237	−0.1723	0.058*
C11H	0.4658 (6)	0.52175 (12)	−0.0890 (4)	0.0489 (11)
H11H	0.4792	0.5417	−0.0692	0.059*
C12H	0.3845 (6)	0.50332 (11)	−0.0559 (4)	0.0462 (10)
H12H	0.3439	0.5104	−0.0117	0.055*
C13H	0.3611 (5)	0.47430 (10)	−0.0866 (4)	0.0368 (8)
H13H	0.3034	0.4619	−0.0641	0.044*
C14H	0.4305 (4)	0.37818 (8)	−0.1330 (3)	0.0223 (5)
O1	0.2259 (4)	0.26799 (8)	0.8654 (3)	0.0262 (7)	0.894 (3)
H11	0.2570	0.2544	0.8386	0.039*	0.894 (3)
H12	0.2533	0.2638	0.9204	0.039*	0.894 (3)
O2	0.3881 (4)	0.30944 (7)	0.7421 (2)	0.0305 (7)
H21	0.3816	0.3155	0.6896	0.046*
H22	0.4245	0.3235	0.7763	0.046*
O3	0.7605 (4)	0.25764 (10)	0.6822 (3)	0.0314 (8)	0.894 (3)
H31	0.8168	0.2603	0.7326	0.047*	0.894 (3)
H32	0.7867	0.2419	0.6615	0.047*	0.894 (3)
O4	−0.3358 (3)	0.40302 (10)	0.4629 (2)	0.0361 (8)
H41	−0.2994	0.3907	0.4354	0.054*
H42	−0.2920	0.4018	0.5171	0.054*
O5	0.5232 (4)	0.37461 (10)	0.6567 (3)	0.0412 (9)
H51	0.5980	0.3834	0.6607	0.062*
H52	0.5386	0.3634	0.7024	0.062*
O6	0.5424 (5)	0.28408 (9)	0.5217 (3)	0.0485 (10)
H61	0.5209	0.2660	0.5101	0.073*
H62	0.6239	0.2836	0.5533	0.073*
O7	0.7588 (5)	0.20985 (12)	0.5732 (3)	0.0565 (13)
H71	0.6891	0.2138	0.5310	0.085*
H72	0.8018	0.1973	0.5506	0.085*
O8	0.4641 (3)	0.23454 (7)	0.3077 (2)	0.0290 (7)
H81	0.4702	0.2343	0.3630	0.044*
H82	0.3919	0.2440	0.2843	0.044*
O9	0.6568 (3)	0.17194 (9)	0.1122 (2)	0.0296 (7)
H91	0.5916	0.1740	0.0660	0.044*
H92	0.7111	0.1860	0.1121	0.044*
O10	0.0303 (4)	0.37809 (9)	0.1480 (3)	0.0395 (8)
H101	0.0993	0.3892	0.1560	0.059*
H102	0.0464	0.3670	0.1937	0.059*
O11	0.2561 (4)	0.34777 (8)	0.4063 (2)	0.0319 (7)
H111	0.2618	0.3390	0.4558	0.048*
H112	0.1823	0.3574	0.3970	0.048*
O12	1.1433 (3)	0.18127 (9)	0.6060 (2)	0.0320 (7)
H121	1.0724	0.1835	0.5637	0.048*
H122	1.1982	0.1948	0.6018	0.048*
O13	0.5828 (4)	0.26934 (8)	0.1978 (2)	0.0250 (7)	0.894 (3)
H131	0.5615	0.2605	0.2403	0.037*	0.894 (3)
H132	0.5134	0.2683	0.1539	0.037*	0.894 (3)
O14	0.8640 (4)	0.31576 (8)	0.2006 (3)	0.0346 (8)
H141	0.9014	0.3256	0.2468	0.052*
H142	0.8913	0.3236	0.1587	0.052*
O15	0.1804 (3)	0.41139 (9)	−0.0353 (2)	0.0322 (7)
H151	0.2223	0.4119	0.0194	0.048*
H152	0.2105	0.3961	−0.0559	0.048*
O16	0.4263 (4)	0.31077 (7)	0.3437 (2)	0.0309 (7)
H161	0.3791	0.3250	0.3546	0.046*
H162	0.4838	0.3069	0.3926	0.046*
O17	1.0908 (4)	0.27526 (9)	0.0827 (3)	0.0386 (10)	0.894 (3)
H171	1.0347	0.2895	0.0708	0.058*	0.894 (3)
H172	1.0584	0.2619	0.0445	0.058*	0.894 (3)
O18	0.9806 (3)	0.23825 (8)	−0.1738 (2)	0.0283 (7)
H181	1.0461	0.2504	−0.1616	0.042*
H182	0.9758	0.2315	−0.1238	0.042*
O19	1.2872 (4)	0.20468 (8)	0.0713 (2)	0.0346 (8)
H191	1.2046	0.2066	0.0430	0.052*
H192	1.3152	0.1899	0.0472	0.052*
O20	0.7789 (3)	0.35201 (8)	−0.1027 (2)	0.0294 (7)
H201	0.8059	0.3554	−0.1489	0.044*
H202	0.7030	0.3607	−0.1116	0.044*
O21	0.3841 (5)	0.32713 (9)	0.5730 (3)	0.0437 (9)
H211	0.4163	0.3130	0.5486	0.066*
H212	0.4512	0.3384	0.5945	0.066*
O22	0.2369 (4)	0.26785 (9)	0.2584 (3)	0.0359 (9)	0.894 (3)
H221	0.2876	0.2826	0.2783	0.054*	0.894 (3)
H222	0.1887	0.2734	0.2075	0.054*	0.894 (3)
O23	0.3442 (4)	0.26248 (9)	0.0512 (3)	0.0328 (8)	0.894 (3)
H231	0.2672	0.2678	0.0562	0.049*	0.894 (3)
H232	0.3475	0.2438	0.0592	0.049*	0.894 (3)
O24	0.9546 (5)	0.32860 (9)	0.0466 (3)	0.0408 (10)	0.894 (3)
H241	0.9995	0.3442	0.0638	0.061*	0.894 (3)
H242	0.8829	0.3339	0.0089	0.061*	0.894 (3)
O25	−0.087 (3)	0.3114 (6)	0.8315 (18)	0.038 (8)*	0.143 (15)
H251	−0.1299	0.3245	0.8523	0.058*	0.143 (15)
H252	−0.1066	0.2951	0.8526	0.058*	0.106 (3)
O26	1.024 (5)	0.2861 (10)	−0.006 (3)	0.050*	0.106 (3)
O27	0.256 (5)	0.2692 (11)	0.213 (3)	0.050*	0.106 (3)
O28	−0.094 (5)	0.2594 (10)	0.584 (3)	0.050*	0.106 (3)
O29	0.411 (5)	0.2610 (11)	0.087 (3)	0.050*	0.106 (3)
O30	0.748 (5)	0.2705 (11)	0.718 (3)	0.050*	0.106 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1A	0.0223 (14)	0.0235 (15)	0.0360 (17)	0.0017 (11)	0.0109 (13)	−0.0026 (13)
O2A	0.0264 (16)	0.0403 (19)	0.0268 (16)	−0.0032 (14)	0.0028 (13)	−0.0021 (14)
O3A	0.0219 (14)	0.0330 (16)	0.0242 (14)	0.0013 (12)	0.0084 (11)	0.0000 (12)
N1A	0.0288 (18)	0.0195 (16)	0.0233 (16)	−0.0010 (13)	0.0098 (14)	−0.0025 (13)
N2A	0.0189 (15)	0.0187 (15)	0.0288 (17)	−0.0005 (12)	0.0097 (13)	0.0014 (13)
C1A	0.0204 (17)	0.0151 (16)	0.0243 (18)	−0.0009 (13)	0.0083 (14)	−0.0015 (14)
C2A	0.025 (2)	0.0204 (18)	0.0254 (19)	0.0009 (15)	0.0074 (16)	−0.0027 (15)
C3A	0.035 (3)	0.032 (3)	0.046 (3)	−0.013 (2)	0.014 (2)	−0.014 (2)
C4A	0.040 (3)	0.041 (3)	0.026 (2)	0.000 (2)	0.0067 (19)	−0.002 (2)
C5A	0.027 (2)	0.0182 (18)	0.0230 (18)	−0.0021 (15)	0.0093 (15)	−0.0025 (14)
C6A	0.0187 (16)	0.0109 (15)	0.030 (2)	−0.0013 (13)	0.0071 (15)	0.0003 (14)
C7A	0.028 (2)	0.0159 (17)	0.039 (2)	0.0021 (15)	0.0170 (18)	0.0001 (16)
C8A	0.035 (2)	0.0145 (17)	0.036 (2)	0.0051 (16)	0.0175 (19)	0.0036 (16)
C9A	0.082 (5)	0.030 (3)	0.038 (3)	−0.017 (3)	0.017 (3)	−0.004 (2)
C10A	0.115 (7)	0.038 (3)	0.049 (4)	−0.030 (4)	0.003 (4)	−0.005 (3)
C11A	0.068 (5)	0.026 (3)	0.096 (6)	−0.015 (3)	0.007 (4)	0.013 (3)
C12A	0.048 (3)	0.045 (3)	0.059 (4)	−0.003 (3)	0.023 (3)	0.021 (3)
C13A	0.034 (2)	0.039 (3)	0.031 (2)	0.001 (2)	0.013 (2)	0.006 (2)
C14A	0.0242 (19)	0.0171 (17)	0.0266 (19)	−0.0001 (14)	0.0066 (15)	−0.0009 (14)
O1B	0.0215 (10)	0.0439 (14)	0.0295 (12)	0.0066 (10)	0.0115 (9)	0.0071 (10)
O2B	0.0333 (12)	0.0241 (11)	0.0311 (12)	−0.0064 (9)	0.0141 (10)	−0.0039 (9)
O3B	0.0286 (11)	0.0310 (12)	0.0245 (11)	−0.0041 (9)	0.0129 (9)	−0.0106 (9)
N1B	0.0198 (11)	0.0249 (12)	0.0201 (11)	−0.0007 (9)	0.0085 (9)	0.0005 (9)
N2B	0.0182 (10)	0.0204 (11)	0.0196 (11)	−0.0007 (8)	0.0086 (9)	−0.0021 (9)
C1B	0.0191 (12)	0.0233 (13)	0.0177 (12)	−0.0027 (10)	0.0069 (10)	−0.0021 (10)
C2B	0.0332 (16)	0.0210 (13)	0.0212 (13)	−0.0027 (11)	0.0088 (12)	−0.0012 (11)
C3B	0.078 (3)	0.0293 (18)	0.041 (2)	−0.0011 (19)	0.036 (2)	−0.0084 (16)
C4B	0.046 (2)	0.0309 (18)	0.045 (2)	−0.0167 (16)	0.0142 (17)	−0.0051 (16)
C5B	0.0221 (13)	0.0190 (12)	0.0217 (13)	−0.0027 (10)	0.0092 (10)	−0.0001 (10)
C6B	0.0230 (13)	0.0211 (13)	0.0213 (13)	−0.0036 (10)	0.0109 (10)	−0.0028 (10)
C7B	0.0366 (17)	0.0238 (14)	0.0204 (14)	−0.0015 (12)	0.0084 (12)	0.0020 (11)
C8B	0.0351 (17)	0.0255 (15)	0.0218 (14)	−0.0037 (12)	0.0073 (12)	0.0033 (11)
C9B	0.0395 (19)	0.0288 (17)	0.045 (2)	−0.0017 (14)	0.0152 (16)	−0.0036 (15)
C10B	0.055 (3)	0.0267 (18)	0.056 (3)	−0.0002 (16)	0.023 (2)	−0.0068 (17)
C11B	0.066 (3)	0.0256 (17)	0.050 (2)	−0.0080 (18)	0.019 (2)	−0.0008 (16)
C12B	0.043 (2)	0.0330 (19)	0.057 (3)	−0.0113 (16)	0.0169 (19)	0.0106 (18)
C13B	0.0378 (18)	0.0269 (16)	0.0374 (18)	−0.0016 (13)	0.0172 (15)	0.0061 (13)
C14B	0.0194 (12)	0.0249 (13)	0.0180 (12)	0.0001 (10)	0.0056 (10)	−0.0032 (10)
O1C	0.0223 (16)	0.0176 (16)	0.039 (2)	0.0013 (15)	0.0127 (16)	0.0046 (15)
O2C	0.0272 (16)	0.044 (2)	0.0266 (16)	−0.0059 (14)	0.0029 (13)	−0.0010 (14)
O3C	0.0192 (13)	0.0284 (15)	0.0287 (15)	0.0009 (12)	0.0073 (12)	0.0019 (12)
N1C	0.0235 (18)	0.0199 (17)	0.0189 (17)	−0.0010 (14)	0.0078 (14)	−0.0017 (13)
N2C	0.0193 (16)	0.0178 (15)	0.0313 (18)	−0.0008 (12)	0.0060 (14)	0.0048 (13)
C1C	0.015 (2)	0.021 (2)	0.023 (2)	−0.0008 (15)	0.0066 (16)	−0.0020 (16)
C2C	0.026 (2)	0.026 (2)	0.019 (2)	−0.0005 (19)	0.0038 (19)	−0.0050 (17)
C3C	0.039 (3)	0.044 (3)	0.025 (2)	0.007 (2)	0.010 (2)	−0.010 (2)
C4C	0.037 (3)	0.046 (3)	0.028 (3)	0.008 (3)	−0.009 (2)	−0.003 (2)
C5C	0.023 (2)	0.015 (2)	0.021 (2)	0.0000 (17)	0.0097 (19)	−0.0001 (15)
C6C	0.0145 (15)	0.0129 (15)	0.031 (2)	−0.0005 (13)	0.0054 (14)	0.0017 (14)
C7C	0.024 (2)	0.0177 (18)	0.049 (3)	0.0016 (15)	0.0147 (19)	0.0033 (18)
C8C	0.029 (2)	0.0176 (18)	0.040 (2)	0.0059 (16)	0.0124 (19)	0.0046 (17)
C9C	0.065 (4)	0.030 (3)	0.048 (3)	−0.006 (3)	0.016 (3)	−0.004 (2)
C10C	0.095 (6)	0.039 (4)	0.066 (5)	−0.018 (4)	0.010 (4)	−0.014 (3)
C11C	0.055 (4)	0.025 (3)	0.127 (8)	−0.009 (3)	0.010 (5)	0.008 (4)
C12C	0.045 (3)	0.045 (3)	0.081 (5)	0.003 (3)	0.030 (3)	0.028 (3)
C13C	0.034 (3)	0.042 (3)	0.041 (3)	0.002 (2)	0.011 (2)	0.008 (2)
C14C	0.0212 (18)	0.0175 (17)	0.027 (2)	0.0020 (14)	0.0054 (15)	0.0047 (15)
O2M	0.0272 (16)	0.044 (2)	0.0266 (16)	−0.0059 (14)	0.0029 (13)	−0.0010 (14)
O3M	0.0192 (13)	0.0284 (15)	0.0287 (15)	0.0009 (12)	0.0073 (12)	0.0019 (12)
N2M	0.0193 (16)	0.0178 (15)	0.0313 (18)	−0.0008 (12)	0.0060 (14)	0.0048 (13)
C6M	0.0145 (15)	0.0129 (15)	0.031 (2)	−0.0005 (13)	0.0054 (14)	0.0017 (14)
C7M	0.024 (2)	0.0177 (18)	0.049 (3)	0.0016 (15)	0.0147 (19)	0.0033 (18)
C8M	0.029 (2)	0.0176 (18)	0.040 (2)	0.0059 (16)	0.0124 (19)	0.0046 (17)
C9M	0.065 (4)	0.030 (3)	0.048 (3)	−0.006 (3)	0.016 (3)	−0.004 (2)
C10M	0.095 (6)	0.039 (4)	0.066 (5)	−0.018 (4)	0.010 (4)	−0.014 (3)
C11M	0.055 (4)	0.025 (3)	0.127 (8)	−0.009 (3)	0.010 (5)	0.008 (4)
C12M	0.045 (3)	0.045 (3)	0.081 (5)	0.003 (3)	0.030 (3)	0.028 (3)
C13M	0.034 (3)	0.042 (3)	0.041 (3)	0.002 (2)	0.011 (2)	0.008 (2)
C14M	0.0212 (18)	0.0175 (17)	0.027 (2)	0.0020 (14)	0.0054 (15)	0.0047 (15)
O1D	0.0215 (10)	0.0439 (14)	0.0295 (12)	0.0066 (10)	0.0115 (9)	0.0071 (10)
O2D	0.0333 (12)	0.0241 (11)	0.0311 (12)	−0.0064 (9)	0.0141 (10)	−0.0039 (9)
O3D	0.0286 (11)	0.0310 (12)	0.0245 (11)	−0.0041 (9)	0.0129 (9)	−0.0106 (9)
N1D	0.0198 (11)	0.0249 (12)	0.0201 (11)	−0.0007 (9)	0.0085 (9)	0.0005 (9)
N2D	0.0182 (10)	0.0204 (11)	0.0196 (11)	−0.0007 (8)	0.0086 (9)	−0.0021 (9)
C1D	0.0191 (12)	0.0233 (13)	0.0177 (12)	−0.0027 (10)	0.0069 (10)	−0.0021 (10)
C2D	0.0332 (16)	0.0210 (13)	0.0212 (13)	−0.0027 (11)	0.0088 (12)	−0.0012 (11)
C3D	0.078 (3)	0.0293 (18)	0.041 (2)	−0.0011 (19)	0.036 (2)	−0.0084 (16)
C4D	0.046 (2)	0.0309 (18)	0.045 (2)	−0.0167 (16)	0.0142 (17)	−0.0051 (16)
C5D	0.0221 (13)	0.0190 (12)	0.0217 (13)	−0.0027 (10)	0.0092 (10)	−0.0001 (10)
C6D	0.0230 (13)	0.0211 (13)	0.0213 (13)	−0.0036 (10)	0.0109 (10)	−0.0028 (10)
C7D	0.0366 (17)	0.0238 (14)	0.0204 (14)	−0.0015 (12)	0.0084 (12)	0.0020 (11)
C8D	0.0351 (17)	0.0255 (15)	0.0218 (14)	−0.0037 (12)	0.0073 (12)	0.0033 (11)
C9D	0.0395 (19)	0.0288 (17)	0.045 (2)	−0.0017 (14)	0.0152 (16)	−0.0036 (15)
C10D	0.055 (3)	0.0267 (18)	0.056 (3)	−0.0002 (16)	0.023 (2)	−0.0068 (17)
C11D	0.066 (3)	0.0256 (17)	0.050 (2)	−0.0080 (18)	0.019 (2)	−0.0008 (16)
C12D	0.043 (2)	0.0330 (19)	0.057 (3)	−0.0113 (16)	0.0169 (19)	0.0106 (18)
C13D	0.0378 (18)	0.0269 (16)	0.0374 (18)	−0.0016 (13)	0.0172 (15)	0.0061 (13)
C14D	0.0194 (12)	0.0249 (13)	0.0180 (12)	0.0001 (10)	0.0056 (10)	−0.0032 (10)
O1E	0.0308 (18)	0.0247 (18)	0.0274 (17)	0.0028 (16)	0.0166 (14)	0.0025 (15)
O2E	0.0289 (18)	0.046 (3)	0.0197 (15)	−0.0055 (18)	0.0092 (13)	−0.0067 (18)
O3E	0.0227 (16)	0.034 (3)	0.0225 (16)	0.0032 (16)	0.0125 (12)	−0.0009 (16)
N1E	0.0218 (19)	0.0227 (19)	0.033 (2)	0.0008 (15)	0.0011 (16)	−0.0065 (17)
N2E	0.0239 (18)	0.026 (2)	0.0216 (18)	0.0004 (16)	0.0130 (15)	−0.0020 (16)
C1E	0.024 (2)	0.019 (2)	0.028 (2)	−0.0023 (16)	0.0114 (18)	−0.0066 (17)
C2E	0.026 (2)	0.027 (2)	0.030 (2)	−0.0014 (19)	0.0057 (19)	−0.0075 (19)
C3E	0.046 (3)	0.030 (3)	0.030 (3)	0.003 (2)	0.009 (2)	−0.012 (2)
C4E	0.051 (4)	0.038 (3)	0.034 (3)	0.009 (3)	−0.007 (3)	−0.009 (3)
C5E	0.022 (2)	0.020 (2)	0.0195 (19)	0.0002 (17)	0.0068 (16)	−0.0022 (17)
C6E	0.0180 (18)	0.020 (2)	0.0197 (18)	0.0006 (16)	0.0098 (15)	0.0021 (16)
C7E	0.029 (2)	0.024 (2)	0.029 (2)	0.0011 (18)	0.0158 (19)	0.0018 (19)
C8E	0.035 (3)	0.024 (2)	0.030 (2)	0.001 (2)	0.015 (2)	0.006 (2)
C9E	0.038 (3)	0.028 (3)	0.059 (4)	0.001 (2)	−0.002 (3)	−0.007 (3)
C10E	0.086 (6)	0.032 (4)	0.069 (6)	−0.008 (4)	0.008 (5)	−0.014 (3)
C11E	0.093 (6)	0.030 (3)	0.063 (5)	0.018 (4)	0.034 (5)	0.000 (3)
C12E	0.059 (4)	0.048 (4)	0.067 (5)	0.023 (3)	0.035 (4)	0.021 (4)
C13E	0.031 (3)	0.046 (4)	0.038 (3)	0.006 (2)	0.012 (2)	0.013 (3)
C14E	0.0169 (18)	0.022 (2)	0.024 (2)	−0.0011 (17)	0.0083 (15)	0.0015 (18)
O1N	0.0308 (18)	0.0247 (18)	0.0274 (17)	0.0028 (16)	0.0166 (14)	0.0025 (15)
O2N	0.0289 (18)	0.046 (3)	0.0197 (15)	−0.0055 (18)	0.0092 (13)	−0.0067 (18)
O3N	0.0227 (16)	0.034 (3)	0.0225 (16)	0.0032 (16)	0.0125 (12)	−0.0009 (16)
N1N	0.0218 (19)	0.0227 (19)	0.033 (2)	0.0008 (15)	0.0011 (16)	−0.0065 (17)
N2N	0.0239 (18)	0.026 (2)	0.0216 (18)	0.0004 (16)	0.0130 (15)	−0.0020 (16)
C5N	0.022 (2)	0.020 (2)	0.0195 (19)	0.0002 (17)	0.0068 (16)	−0.0022 (17)
C6N	0.0180 (18)	0.020 (2)	0.0197 (18)	0.0006 (16)	0.0098 (15)	0.0021 (16)
C7N	0.029 (2)	0.024 (2)	0.029 (2)	0.0011 (18)	0.0158 (19)	0.0018 (19)
C8N	0.035 (3)	0.024 (2)	0.030 (2)	0.001 (2)	0.015 (2)	0.006 (2)
C9N	0.038 (3)	0.028 (3)	0.059 (4)	0.001 (2)	−0.002 (3)	−0.007 (3)
C10N	0.086 (6)	0.032 (4)	0.069 (6)	−0.008 (4)	0.008 (5)	−0.014 (3)
C11N	0.093 (6)	0.030 (3)	0.063 (5)	0.018 (4)	0.034 (5)	0.000 (3)
C12N	0.059 (4)	0.048 (4)	0.067 (5)	0.023 (3)	0.035 (4)	0.021 (4)
C13N	0.031 (3)	0.046 (4)	0.038 (3)	0.006 (2)	0.012 (2)	0.013 (3)
C14N	0.0169 (18)	0.022 (2)	0.024 (2)	−0.0011 (17)	0.0083 (15)	0.0015 (18)
O1F	0.0262 (11)	0.0612 (17)	0.0232 (11)	0.0022 (11)	0.0132 (9)	0.0071 (11)
O2F	0.0272 (11)	0.0254 (11)	0.0330 (12)	−0.0019 (9)	0.0119 (9)	−0.0064 (9)
O3F	0.0208 (10)	0.0327 (12)	0.0352 (12)	−0.0039 (9)	0.0106 (9)	−0.0068 (10)
N1F	0.0163 (10)	0.0238 (12)	0.0222 (11)	0.0024 (9)	0.0073 (9)	−0.0010 (9)
N2F	0.0164 (10)	0.0233 (11)	0.0209 (11)	−0.0004 (9)	0.0091 (9)	−0.0018 (9)
C1F	0.0168 (12)	0.0271 (14)	0.0179 (12)	0.0015 (10)	0.0077 (9)	−0.0023 (10)
C2F	0.0207 (13)	0.0282 (15)	0.0304 (15)	−0.0014 (11)	0.0066 (12)	−0.0081 (12)
C3F	0.0278 (17)	0.037 (2)	0.070 (3)	−0.0100 (15)	0.0050 (18)	−0.0117 (19)
C4F	0.046 (2)	0.043 (2)	0.044 (2)	0.0073 (17)	0.0140 (18)	−0.0146 (17)
C5F	0.0171 (12)	0.0241 (13)	0.0235 (13)	0.0023 (10)	0.0081 (10)	−0.0022 (11)
C6F	0.0137 (11)	0.0288 (14)	0.0201 (12)	0.0010 (10)	0.0050 (9)	−0.0016 (11)
C7F	0.0188 (13)	0.0330 (16)	0.0292 (15)	0.0015 (12)	0.0017 (11)	−0.0019 (13)
C8F	0.0238 (14)	0.0281 (15)	0.0300 (16)	0.0059 (12)	0.0012 (12)	0.0015 (12)
C9F	0.0349 (19)	0.0308 (18)	0.047 (2)	0.0045 (14)	0.0126 (16)	−0.0006 (15)
C10F	0.050 (2)	0.0255 (18)	0.069 (3)	−0.0069 (16)	0.016 (2)	−0.0030 (18)
C11F	0.050 (2)	0.033 (2)	0.058 (3)	0.0127 (18)	0.005 (2)	−0.0079 (18)
C12F	0.054 (3)	0.037 (2)	0.045 (2)	0.0202 (18)	0.0096 (19)	−0.0096 (17)
C13F	0.0348 (18)	0.0319 (18)	0.047 (2)	0.0118 (14)	0.0159 (16)	0.0026 (15)
C14F	0.0189 (12)	0.0273 (14)	0.0209 (13)	0.0017 (11)	0.0056 (10)	−0.0008 (11)
O1G	0.0335 (16)	0.0193 (14)	0.0285 (15)	0.0045 (12)	0.0207 (13)	0.0007 (11)
O2G	0.0336 (17)	0.0428 (19)	0.0228 (15)	−0.0091 (15)	0.0105 (13)	−0.0064 (14)
O3G	0.0274 (15)	0.0285 (15)	0.0232 (14)	0.0048 (12)	0.0126 (12)	0.0015 (12)
N1G	0.0240 (16)	0.0160 (15)	0.0256 (17)	0.0023 (12)	0.0093 (13)	0.0005 (12)
N2G	0.0272 (17)	0.0174 (15)	0.0293 (18)	0.0006 (13)	0.0195 (14)	−0.0003 (13)
C1G	0.0250 (18)	0.0140 (16)	0.0222 (18)	0.0041 (13)	0.0129 (15)	0.0013 (13)
C2G	0.030 (2)	0.0220 (19)	0.027 (2)	0.0037 (16)	0.0096 (17)	−0.0001 (16)
C3G	0.028 (2)	0.035 (2)	0.035 (2)	−0.0015 (19)	0.0068 (19)	−0.009 (2)
C4G	0.050 (3)	0.025 (2)	0.029 (2)	0.005 (2)	0.018 (2)	−0.0060 (17)
C5G	0.0228 (18)	0.0154 (16)	0.0230 (18)	−0.0001 (14)	0.0075 (15)	−0.0040 (14)
C6G	0.0266 (19)	0.0154 (16)	0.0230 (18)	−0.0013 (14)	0.0129 (15)	−0.0016 (14)
C7G	0.040 (2)	0.0168 (18)	0.038 (2)	−0.0017 (17)	0.024 (2)	0.0013 (17)
C8G	0.040 (3)	0.0138 (17)	0.032 (2)	0.0003 (17)	0.0119 (19)	0.0016 (16)
C9G	0.045 (4)	0.047 (4)	0.074 (5)	0.008 (3)	−0.011 (3)	−0.022 (3)
C10G	0.082 (6)	0.047 (4)	0.077 (5)	0.004 (4)	−0.016 (4)	−0.032 (4)
C11G	0.093 (6)	0.024 (3)	0.063 (4)	0.020 (3)	0.009 (4)	−0.010 (3)
C12G	0.067 (5)	0.048 (4)	0.060 (4)	0.032 (3)	0.019 (3)	0.000 (3)
C13G	0.041 (3)	0.036 (3)	0.042 (3)	0.006 (2)	0.001 (2)	−0.008 (2)
C14G	0.0226 (18)	0.0138 (16)	0.0258 (19)	0.0002 (13)	0.0090 (15)	0.0010 (14)
O1H	0.0262 (11)	0.0612 (17)	0.0232 (11)	0.0022 (11)	0.0132 (9)	0.0071 (11)
O2H	0.0272 (11)	0.0254 (11)	0.0330 (12)	−0.0019 (9)	0.0119 (9)	−0.0064 (9)
O3H	0.0208 (10)	0.0327 (12)	0.0352 (12)	−0.0039 (9)	0.0106 (9)	−0.0068 (10)
N1H	0.0163 (10)	0.0238 (12)	0.0222 (11)	0.0024 (9)	0.0073 (9)	−0.0010 (9)
N2H	0.0164 (10)	0.0233 (11)	0.0209 (11)	−0.0004 (9)	0.0091 (9)	−0.0018 (9)
C1H	0.0168 (12)	0.0271 (14)	0.0179 (12)	0.0015 (10)	0.0077 (9)	−0.0023 (10)
C2H	0.0207 (13)	0.0282 (15)	0.0304 (15)	−0.0014 (11)	0.0066 (12)	−0.0081 (12)
C3H	0.0278 (17)	0.037 (2)	0.070 (3)	−0.0100 (15)	0.0050 (18)	−0.0117 (19)
C4H	0.046 (2)	0.043 (2)	0.044 (2)	0.0073 (17)	0.0140 (18)	−0.0146 (17)
C5H	0.0171 (12)	0.0241 (13)	0.0235 (13)	0.0023 (10)	0.0081 (10)	−0.0022 (11)
C6H	0.0137 (11)	0.0288 (14)	0.0201 (12)	0.0010 (10)	0.0050 (9)	−0.0016 (11)
C7H	0.0188 (13)	0.0330 (16)	0.0292 (15)	0.0015 (12)	0.0017 (11)	−0.0019 (13)
C8H	0.0238 (14)	0.0281 (15)	0.0300 (16)	0.0059 (12)	0.0012 (12)	0.0015 (12)
C9H	0.0349 (19)	0.0308 (18)	0.047 (2)	0.0045 (14)	0.0126 (16)	−0.0006 (15)
C10H	0.050 (2)	0.0255 (18)	0.069 (3)	−0.0069 (16)	0.016 (2)	−0.0030 (18)
C11H	0.050 (2)	0.033 (2)	0.058 (3)	0.0127 (18)	0.005 (2)	−0.0079 (18)
C12H	0.054 (3)	0.037 (2)	0.045 (2)	0.0202 (18)	0.0096 (19)	−0.0096 (17)
C13H	0.0348 (18)	0.0319 (18)	0.047 (2)	0.0118 (14)	0.0159 (16)	0.0026 (15)
C14H	0.0189 (12)	0.0273 (14)	0.0209 (13)	0.0017 (11)	0.0056 (10)	−0.0008 (11)
O1	0.0250 (17)	0.0232 (16)	0.0321 (18)	0.0026 (13)	0.0107 (14)	0.0009 (13)
O2	0.0406 (19)	0.0206 (15)	0.0335 (17)	−0.0008 (13)	0.0152 (15)	−0.0048 (12)
O3	0.0267 (18)	0.035 (2)	0.035 (2)	0.0023 (15)	0.0110 (15)	−0.0012 (16)
O4	0.0222 (15)	0.063 (3)	0.0236 (15)	0.0059 (16)	0.0077 (12)	−0.0047 (16)
O5	0.046 (2)	0.047 (2)	0.0310 (18)	−0.0147 (18)	0.0116 (16)	0.0011 (16)
O6	0.058 (3)	0.0221 (17)	0.064 (3)	−0.0058 (17)	0.012 (2)	0.0000 (18)
O7	0.048 (2)	0.073 (3)	0.044 (2)	0.012 (2)	0.0055 (19)	−0.023 (2)
O8	0.0337 (17)	0.0240 (15)	0.0327 (17)	0.0037 (13)	0.0146 (14)	0.0065 (13)
O9	0.0222 (14)	0.045 (2)	0.0215 (14)	−0.0056 (13)	0.0064 (12)	0.0000 (13)
O10	0.0371 (19)	0.036 (2)	0.046 (2)	−0.0113 (16)	0.0118 (17)	−0.0041 (16)
O11	0.0341 (18)	0.0288 (16)	0.0344 (17)	0.0080 (14)	0.0120 (14)	0.0008 (14)
O12	0.0225 (15)	0.053 (2)	0.0221 (15)	−0.0100 (14)	0.0080 (12)	−0.0008 (14)
O13	0.0265 (17)	0.0246 (16)	0.0256 (17)	−0.0044 (13)	0.0099 (13)	0.0032 (13)
O14	0.0364 (18)	0.0224 (15)	0.047 (2)	−0.0054 (13)	0.0144 (16)	−0.0098 (14)
O15	0.0227 (15)	0.049 (2)	0.0260 (15)	0.0013 (14)	0.0076 (12)	−0.0096 (14)
O16	0.0386 (18)	0.0210 (15)	0.0383 (18)	0.0030 (13)	0.0194 (15)	−0.0003 (13)
O17	0.034 (2)	0.0274 (19)	0.047 (2)	0.0043 (16)	−0.0029 (18)	−0.0078 (17)
O18	0.0263 (15)	0.0307 (16)	0.0298 (16)	−0.0020 (13)	0.0105 (13)	0.0013 (13)
O19	0.041 (2)	0.0297 (17)	0.0348 (18)	0.0040 (15)	0.0136 (15)	−0.0028 (14)
O20	0.0261 (16)	0.0295 (16)	0.0351 (17)	0.0029 (13)	0.0124 (13)	−0.0001 (13)
O21	0.060 (3)	0.035 (2)	0.0341 (19)	−0.0028 (18)	0.0076 (18)	−0.0025 (16)
O22	0.035 (2)	0.031 (2)	0.040 (2)	−0.0036 (16)	0.0089 (18)	−0.0001 (17)
O23	0.033 (2)	0.0268 (18)	0.038 (2)	−0.0037 (15)	0.0073 (17)	−0.0035 (16)
O24	0.046 (2)	0.0224 (18)	0.044 (2)	0.0029 (17)	−0.0059 (19)	0.0008 (16)

Geometric parameters (Å, º)

O1A—C5A	1.223 (4)	N1N—C1N	1.493 (8)
O2A—C14A	1.258 (4)	N1N—H1N	0.9100
O3A—C14A	1.255 (4)	N1N—H2N	0.9100
N1A—C1A	1.504 (4)	N1N—H3N	0.9100
N1A—H1A	0.9100	N2N—C5N	1.337 (7)
N1A—H2A	0.9100	N2N—C6N	1.462 (7)
N1A—H3A	0.9100	N2N—H4N	0.8800
N2A—C5A	1.337 (4)	C1N—C5N	1.527 (7)
N2A—C6A	1.461 (4)	C1N—C2N	1.537 (8)
N2A—H4A	0.8800	C1N—H15N	1.0000
C1A—C5A	1.530 (4)	C2N—C3N	1.525 (8)
C1A—C2A	1.542 (4)	C2N—C4N	1.533 (8)
C1A—H15A	1.0000	C2N—H21N	1.0000
C2A—C4A	1.526 (5)	C3N—H31N	0.9800
C2A—C3A	1.536 (5)	C3N—H32N	0.9800
C2A—H21A	1.0000	C3N—H33N	0.9800
C3A—H31A	0.9800	C4N—H41N	0.9800
C3A—H32A	0.9800	C4N—H42N	0.9800
C3A—H33A	0.9800	C4N—H43N	0.9800
C4A—H41A	0.9800	C6N—C14N	1.544 (7)
C4A—H42A	0.9800	C6N—C7N	1.547 (8)
C4A—H43A	0.9800	C6N—H61N	1.0000
C6A—C14A	1.542 (4)	C7N—C8N	1.507 (7)
C6A—C7A	1.545 (4)	C7N—H71N	0.9900
C6A—H61A	1.0000	C7N—H72N	0.9900
C7A—C8A	1.508 (4)	C8N—C13N	1.385 (7)
C7A—H71A	0.9900	C8N—C9N	1.389 (7)
C7A—H72A	0.9900	C9N—C10N	1.406 (8)
C8A—C13A	1.383 (5)	C9N—H91N	0.9500
C8A—C9A	1.387 (5)	C10N—C11N	1.377 (8)
C9A—C10A	1.407 (6)	C10N—H10N	0.9500
C9A—H91A	0.9500	C11N—C12N	1.377 (8)
C10A—C11A	1.377 (7)	C11N—H11N	0.9500
C10A—H10A	0.9500	C12N—C13N	1.397 (8)
C11A—C12A	1.374 (6)	C12N—H12N	0.9500
C11A—H11A	0.9500	C13N—H13N	0.9500
C12A—C13A	1.402 (5)	O1F—C5F	1.237 (4)
C12A—H12A	0.9500	O2F—C14F	1.265 (4)
C13A—H13A	0.9500	O3F—C14F	1.249 (4)
O1B—C5B	1.224 (4)	N1F—C1F	1.496 (4)
O2B—C14B	1.260 (4)	N1F—H1F	0.9100
O3B—C14B	1.263 (4)	N1F—H2F	0.9100
N1B—C1B	1.498 (4)	N1F—H3F	0.9100
N1B—H1B	0.9100	N2F—C5F	1.340 (4)
N1B—H2B	0.9100	N2F—C6F	1.454 (4)
N1B—H3B	0.9100	N2F—H4F	0.8800
N2B—C5B	1.338 (4)	C1F—C5F	1.532 (4)
N2B—C6B	1.460 (4)	C1F—C2F	1.543 (5)
N2B—H4B	0.8800	C1F—H15F	1.0000
C1B—C5B	1.534 (4)	C2F—C3F	1.529 (5)
C1B—C2B	1.540 (5)	C2F—C4F	1.529 (5)
C1B—H15B	1.0000	C2F—H21F	1.0000
C2B—C4B	1.521 (5)	C3F—H31F	0.9800
C2B—C3B	1.538 (5)	C3F—H32F	0.9800
C2B—H21B	1.0000	C3F—H33F	0.9800
C3B—H31B	0.9800	C4F—H41F	0.9800
C3B—H32B	0.9800	C4F—H42F	0.9800
C3B—H33B	0.9800	C4F—H43F	0.9800
C4B—H41B	0.9800	C6F—C14F	1.541 (5)
C4B—H42B	0.9800	C6F—C7F	1.548 (5)
C4B—H43B	0.9800	C6F—H61F	1.0000
C6B—C14B	1.540 (4)	C7F—C8F	1.509 (5)
C6B—C7B	1.553 (5)	C7F—H71F	0.9900
C6B—H61B	1.0000	C7F—H72F	0.9900
C7B—C8B	1.508 (5)	C8F—C9F	1.389 (5)
C7B—H71B	0.9900	C8F—C13F	1.392 (5)
C7B—H72B	0.9900	C9F—C10F	1.406 (6)
C8B—C13B	1.386 (5)	C9F—H91F	0.9500
C8B—C9B	1.392 (5)	C10F—C11F	1.372 (6)
C9B—C10B	1.404 (5)	C10F—H10F	0.9500
C9B—H91B	0.9500	C11F—C12F	1.375 (7)
C10B—C11B	1.379 (6)	C11F—H11F	0.9500
C10B—H10B	0.9500	C12F—C13F	1.400 (6)
C11B—C12B	1.378 (6)	C12F—H12F	0.9500
C11B—H11B	0.9500	C13F—H13F	0.9500
C12B—C13B	1.394 (5)	O1G—C5G	1.228 (4)
C12B—H12B	0.9500	O2G—C14G	1.252 (4)
C13B—H13B	0.9500	O3G—C14G	1.254 (4)
O1C—C5C	1.228 (6)	N1G—C1G	1.488 (4)
O2C—C14C	1.259 (4)	N1G—H1G	0.9100
O3C—C14C	1.257 (4)	N1G—H2G	0.9100
N1C—C1C	1.494 (5)	N1G—H3G	0.9100
N1C—H1C	0.9100	N2G—C5G	1.336 (4)
N1C—H2C	0.9100	N2G—C6G	1.467 (4)
N1C—H3C	0.9100	N2G—H4G	0.8800
N2C—C5C	1.343 (4)	C1G—C5G	1.534 (4)
N2C—C6C	1.457 (4)	C1G—C2G	1.534 (5)
N2C—H4C	0.8800	C1G—H15G	1.0000
C1C—C5C	1.528 (5)	C2G—C3G	1.529 (5)
C1C—C2C	1.546 (5)	C2G—C4G	1.537 (5)
C1C—H15C	1.0000	C2G—H21G	1.0000
C2C—C4C	1.527 (5)	C3G—H31G	0.9800
C2C—C3C	1.530 (5)	C3G—H32G	0.9800
C2C—H21C	1.0000	C3G—H33G	0.9800
C3C—H31C	0.9800	C4G—H41G	0.9800
C3C—H32C	0.9800	C4G—H42G	0.9800
C3C—H33C	0.9800	C4G—H43G	0.9800
C4C—H41C	0.9800	C6G—C14G	1.547 (4)
C4C—H42C	0.9800	C6G—C7G	1.550 (5)
C4C—H43C	0.9800	C6G—H61G	1.0000
C6C—C7C	1.545 (4)	C7G—C8G	1.509 (5)
C6C—C14C	1.546 (4)	C7G—H71G	0.9900
C6C—H61C	1.0000	C7G—H72G	0.9900
C7C—C8C	1.507 (4)	C8G—C13G	1.378 (5)
C7C—H71C	0.9900	C8G—C9G	1.382 (5)
C7C—H72C	0.9900	C9G—C10G	1.402 (6)
C8C—C13C	1.379 (5)	C9G—H91G	0.9500
C8C—C9C	1.391 (5)	C10G—C11G	1.373 (7)
C9C—C10C	1.405 (6)	C10G—H10G	0.9500
C9C—H91C	0.9500	C11G—C12G	1.370 (7)
C10C—C11C	1.381 (7)	C11G—H11G	0.9500
C10C—H10C	0.9500	C12G—C13G	1.395 (6)
C11C—C12C	1.371 (7)	C12G—H12G	0.9500
C11C—H11C	0.9500	C13G—H13G	0.9500
C12C—C13C	1.399 (6)	O1H—C5H	1.234 (4)
C12C—H12C	0.9500	O2H—C14H	1.260 (4)
C13C—H13C	0.9500	O3H—C14H	1.256 (4)
O1M—C5M	1.214 (15)	N1H—C1H	1.493 (4)
N1M—C1M	1.504 (15)	N1H—H1H	0.9100
N1M—H1M	0.9100	N1H—H2H	0.9100
N1M—H2M	0.9100	N1H—H3H	0.9100
N1M—H3M	0.9100	N2H—C5H	1.340 (4)
C1M—C5M	1.537 (14)	N2H—C6H	1.457 (4)
C1M—C2M	1.549 (15)	N2H—H4H	0.8800
C1M—H15M	1.0000	C1H—C5H	1.535 (4)
C2M—C3M	1.519 (15)	C1H—C2H	1.541 (5)
C2M—C4M	1.536 (15)	C1H—H15H	1.0000
C2M—H21M	1.0000	C2H—C4H	1.529 (5)
C3M—H31M	0.9800	C2H—C3H	1.531 (5)
C3M—H32M	0.9800	C2H—H21H	1.0000
C3M—H33M	0.9800	C3H—H31H	0.9800
C4M—H41M	0.9800	C3H—H32H	0.9800
C4M—H42M	0.9800	C3H—H33H	0.9800
C4M—H43M	0.9800	C4H—H41H	0.9800
O1D—C5D	1.227 (4)	C4H—H42H	0.9800
O2D—C14D	1.255 (4)	C4H—H43H	0.9800
O3D—C14D	1.264 (4)	C6H—C14H	1.538 (5)
N1D—C1D	1.497 (4)	C6H—C7H	1.548 (5)
N1D—H1D	0.9100	C6H—H61H	1.0000
N1D—H2D	0.9100	C7H—C8H	1.506 (5)
N1D—H3D	0.9100	C7H—H71H	0.9900
N2D—C5D	1.337 (4)	C7H—H72H	0.9900
N2D—C6D	1.458 (4)	C8H—C9H	1.389 (5)
N2D—H4D	0.8800	C8H—C13H	1.391 (5)
C1D—C5D	1.531 (4)	C9H—C10H	1.403 (6)
C1D—C2D	1.542 (5)	C9H—H91H	0.9500
C1D—H15D	1.0000	C10H—C11H	1.374 (6)
C2D—C3D	1.529 (5)	C10H—H10H	0.9500
C2D—C4D	1.529 (5)	C11H—C12H	1.375 (6)
C2D—H21D	1.0000	C11H—H11H	0.9500
C3D—H31D	0.9800	C12H—C13H	1.396 (6)
C3D—H32D	0.9800	C12H—H12H	0.9500
C3D—H33D	0.9800	C13H—H13H	0.9500
C4D—H41D	0.9800	O1—H11	0.8504
C4D—H42D	0.9800	O1—H12	0.8504
C4D—H43D	0.9800	O2—H21	0.8492
C6D—C14D	1.539 (4)	O2—H22	0.8504
C6D—C7D	1.542 (5)	O3—O30	0.83 (5)
C6D—H61D	1.0000	O3—H31	0.8553
C7D—C8D	1.514 (5)	O3—H32	0.8524
C7D—H71D	0.9900	O4—H41	0.8493
C7D—H72D	0.9900	O4—H42	0.8500
C8D—C13D	1.389 (5)	O5—H51	0.8547
C8D—C9D	1.389 (5)	O5—H52	0.8530
C9D—C10D	1.407 (5)	O6—H61	0.8539
C9D—H91D	0.9500	O6—H62	0.8568
C10D—C11D	1.378 (6)	O7—H71	0.8569
C10D—H10D	0.9500	O7—H72	0.8526
C11D—C12D	1.377 (6)	O8—H81	0.8487
C11D—H11D	0.9500	O8—H82	0.8538
C12D—C13D	1.395 (5)	O9—H91	0.8516
C12D—H12D	0.9500	O9—H92	0.8478
C13D—H13D	0.9500	O10—H101	0.8540
O1E—C5E	1.240 (4)	O10—H102	0.8495
O2E—C14E	1.259 (5)	O11—H111	0.8557
O3E—C14E	1.259 (5)	O11—H112	0.8559
N1E—C1E	1.495 (5)	O12—H121	0.8521
N1E—H1E	0.9100	O12—H122	0.8472
N1E—H2E	0.9100	O13—H131	0.8503
N1E—H3E	0.9100	O13—H132	0.8520
N2E—C5E	1.333 (5)	O14—H141	0.8504
N2E—C6E	1.465 (4)	O14—H142	0.8524
N2E—H4E	0.8800	O15—H151	0.8496
C1E—C5E	1.535 (5)	O15—H152	0.8528
C1E—C2E	1.544 (5)	O16—H161	0.8510
C1E—H15E	1.0000	O16—H162	0.8526
C2E—C4E	1.529 (6)	O17—O26	1.46 (5)
C2E—C3E	1.537 (5)	O17—H171	0.8539
C2E—H21E	1.0000	O17—H172	0.8522
C3E—H31E	0.9800	O18—H181	0.8522
C3E—H32E	0.9800	O18—H182	0.8500
C3E—H33E	0.9800	O19—H191	0.8549
C4E—H41E	0.9800	O19—H192	0.8527
C4E—H42E	0.9800	O20—H201	0.8507
C4E—H43E	0.9800	O20—H202	0.8542
C6E—C7E	1.539 (5)	O21—H211	0.8539
C6E—C14E	1.544 (5)	O21—H212	0.8539
C6E—H61E	1.0000	O22—O27	0.78 (5)
C7E—C8E	1.504 (5)	O22—H221	0.8545
C7E—H71E	0.9900	O22—H222	0.8560
C7E—H72E	0.9900	O23—O29	0.76 (5)
C8E—C13E	1.386 (5)	O23—H231	0.8531
C8E—C9E	1.389 (6)	O23—H232	0.8538
C9E—C10E	1.406 (6)	O24—H241	0.8478
C9E—H91E	0.9500	O24—H242	0.8493
C10E—C11E	1.373 (7)	O25—H251	0.8520
C10E—H10E	0.9500	O25—H252	0.8537
C11E—C12E	1.380 (7)	O26—H171	1.1859
C11E—H11E	0.9500	O26—H172	1.3420
C12E—C13E	1.393 (6)	O27—H221	1.1528
C12E—H12E	0.9500	O27—H222	0.6969
C13E—H13E	0.9500	O29—H132	1.3209
O1N—C5N	1.229 (7)	O29—H231	1.4667
O2N—C14N	1.260 (7)	O29—H232	1.0332
O3N—C14N	1.255 (7)	O30—H31	0.8214
C1A—N1A—H1A	109.5	C13E—C8E—C9E	118.0 (4)
C1A—N1A—H2A	109.5	C13E—C8E—C7E	121.0 (4)
H1A—N1A—H2A	109.5	C9E—C8E—C7E	121.0 (4)
C1A—N1A—H3A	109.5	C8E—C9E—C10E	120.8 (5)
H1A—N1A—H3A	109.5	C8E—C9E—H91E	119.6
H2A—N1A—H3A	109.5	C10E—C9E—H91E	119.6
C5A—N2A—C6A	122.9 (3)	C11E—C10E—C9E	120.1 (6)
C5A—N2A—H4A	118.5	C11E—C10E—H10E	120.0
C6A—N2A—H4A	118.5	C9E—C10E—H10E	120.0
N1A—C1A—C5A	109.3 (3)	C10E—C11E—C12E	119.6 (5)
N1A—C1A—C2A	109.6 (3)	C10E—C11E—H11E	120.2
C5A—C1A—C2A	111.6 (3)	C12E—C11E—H11E	120.2
N1A—C1A—H15A	108.8	C11E—C12E—C13E	120.3 (6)
C5A—C1A—H15A	108.8	C11E—C12E—H12E	119.8
C2A—C1A—H15A	108.8	C13E—C12E—H12E	119.8
C4A—C2A—C3A	110.9 (4)	C8E—C13E—C12E	121.1 (5)
C4A—C2A—C1A	109.5 (3)	C8E—C13E—H13E	119.4
C3A—C2A—C1A	111.0 (3)	C12E—C13E—H13E	119.4
C4A—C2A—H21A	108.5	O2E—C14E—O3E	125.2 (4)
C3A—C2A—H21A	108.5	O2E—C14E—C6E	117.0 (4)
C1A—C2A—H21A	108.5	O3E—C14E—C6E	117.7 (4)
C2A—C3A—H31A	109.5	C1N—N1N—H1N	109.5
C2A—C3A—H32A	109.5	C1N—N1N—H2N	109.5
H31A—C3A—H32A	109.5	H1N—N1N—H2N	109.5
C2A—C3A—H33A	109.5	C1N—N1N—H3N	109.5
H31A—C3A—H33A	109.5	H1N—N1N—H3N	109.5
H32A—C3A—H33A	109.5	H2N—N1N—H3N	109.5
C2A—C4A—H41A	109.5	C5N—N2N—C6N	119.6 (10)
C2A—C4A—H42A	109.5	C5N—N2N—H4N	120.2
H41A—C4A—H42A	109.5	C6N—N2N—H4N	120.2
C2A—C4A—H43A	109.5	N1N—C1N—C5N	108.8 (10)
H41A—C4A—H43A	109.5	N1N—C1N—C2N	111.8 (10)
H42A—C4A—H43A	109.5	C5N—C1N—C2N	112.4 (10)
O1A—C5A—N2A	123.8 (3)	N1N—C1N—H15N	107.9
O1A—C5A—C1A	122.2 (3)	C5N—C1N—H15N	107.9
N2A—C5A—C1A	114.0 (3)	C2N—C1N—H15N	107.9
N2A—C6A—C14A	111.3 (3)	C4N—C2N—C3N	111.8 (11)
N2A—C6A—C7A	107.9 (3)	C3N—C2N—C1N	112.1 (11)
C14A—C6A—C7A	110.2 (3)	C4N—C2N—C1N	111.2 (11)
N2A—C6A—H61A	109.1	C4N—C2N—H21N	107.1
C14A—C6A—H61A	109.1	C3N—C2N—H21N	107.1
C7A—C6A—H61A	109.1	C1N—C2N—H21N	107.1
C8A—C7A—C6A	112.8 (3)	C2N—C3N—H31N	109.5
C8A—C7A—H71A	109.0	C2N—C3N—H32N	109.5
C6A—C7A—H71A	109.0	H31N—C3N—H32N	109.5
C8A—C7A—H72A	109.0	C2N—C3N—H33N	109.5
C6A—C7A—H72A	109.0	H31N—C3N—H33N	109.5
H71A—C7A—H72A	107.8	H32N—C3N—H33N	109.5
C13A—C8A—C9A	118.2 (4)	C2N—C4N—H41N	109.5
C13A—C8A—C7A	121.6 (4)	C2N—C4N—H42N	109.5
C9A—C8A—C7A	120.1 (4)	H41N—C4N—H42N	109.5
C8A—C9A—C10A	120.9 (5)	C2N—C4N—H43N	109.5
C8A—C9A—H91A	119.6	H41N—C4N—H43N	109.5
C10A—C9A—H91A	119.6	H42N—C4N—H43N	109.5
C11A—C10A—C9A	119.9 (5)	O1N—C5N—N2N	122.0 (11)
C11A—C10A—H10A	120.1	O1N—C5N—C1N	120.8 (10)
C9A—C10A—H10A	120.0	N2N—C5N—C1N	117.3 (9)
C12A—C11A—C10A	119.7 (5)	N2N—C6N—C14N	111.5 (11)
C12A—C11A—H11A	120.1	N2N—C6N—C7N	108.3 (10)
C10A—C11A—H11A	120.1	C14N—C6N—C7N	110.9 (11)
C11A—C12A—C13A	120.2 (5)	N2N—C6N—H61N	108.7
C11A—C12A—H12A	119.9	C14N—C6N—H61N	108.7
C13A—C12A—H12A	119.9	C7N—C6N—H61N	108.7
C8A—C13A—C12A	120.9 (4)	C8N—C7N—C6N	111.3 (11)
C8A—C13A—H13A	119.5	C8N—C7N—H71N	109.4
C12A—C13A—H13A	119.5	C6N—C7N—H71N	109.4
O3A—C14A—O2A	124.9 (4)	C8N—C7N—H72N	109.4
O3A—C14A—C6A	117.2 (3)	C6N—C7N—H72N	109.4
O2A—C14A—C6A	117.8 (3)	H71N—C7N—H72N	108.0
C1B—N1B—H1B	109.5	C13N—C8N—C9N	118.7 (9)
C1B—N1B—H2B	109.5	C13N—C8N—C7N	120.3 (10)
H1B—N1B—H2B	109.5	C9N—C8N—C7N	120.8 (10)
C1B—N1B—H3B	109.5	C8N—C9N—C10N	119.9 (11)
H1B—N1B—H3B	109.5	C8N—C9N—H91N	120.0
H2B—N1B—H3B	109.5	C10N—C9N—H91N	120.0
C5B—N2B—C6B	122.2 (3)	C11N—C10N—C9N	119.6 (12)
C5B—N2B—H4B	118.9	C11N—C10N—H10N	120.2
C6B—N2B—H4B	118.9	C9N—C10N—H10N	120.2
N1B—C1B—C5B	109.9 (3)	C10N—C11N—C12N	119.4 (11)
N1B—C1B—C2B	111.0 (3)	C10N—C11N—H11N	120.3
C5B—C1B—C2B	111.7 (3)	C12N—C11N—H11N	120.3
N1B—C1B—H15B	108.1	C11N—C12N—C13N	120.1 (10)
C5B—C1B—H15B	108.1	C11N—C12N—H12N	120.0
C2B—C1B—H15B	108.1	C13N—C12N—H12N	120.0
C4B—C2B—C3B	111.1 (4)	C8N—C13N—C12N	120.7 (9)
C4B—C2B—C1B	110.9 (4)	C8N—C13N—H13N	119.7
C3B—C2B—C1B	110.8 (3)	C12N—C13N—H13N	119.7
C4B—C2B—H21B	108.0	O3N—C14N—O2N	125.2 (12)
C3B—C2B—H21B	108.0	O3N—C14N—C6N	117.6 (11)
C1B—C2B—H21B	108.0	O2N—C14N—C6N	117.1 (11)
C2B—C3B—H31B	109.5	C1F—N1F—H1F	109.5
C2B—C3B—H32B	109.5	C1F—N1F—H2F	109.5
H31B—C3B—H32B	109.5	H1F—N1F—H2F	109.5
C2B—C3B—H33B	109.5	C1F—N1F—H3F	109.5
H31B—C3B—H33B	109.5	H1F—N1F—H3F	109.5
H32B—C3B—H33B	109.5	H2F—N1F—H3F	109.5
C2B—C4B—H41B	109.5	C5F—N2F—C6F	121.8 (3)
C2B—C4B—H42B	109.5	C5F—N2F—H4F	119.1
H41B—C4B—H42B	109.5	C6F—N2F—H4F	119.1
C2B—C4B—H43B	109.5	N1F—C1F—C5F	110.1 (3)
H41B—C4B—H43B	109.5	N1F—C1F—C2F	110.3 (3)
H42B—C4B—H43B	109.5	C5F—C1F—C2F	112.1 (3)
O1B—C5B—N2B	123.7 (3)	N1F—C1F—H15F	108.1
O1B—C5B—C1B	119.4 (3)	C5F—C1F—H15F	108.1
N2B—C5B—C1B	116.8 (3)	C2F—C1F—H15F	108.1
N2B—C6B—C14B	113.9 (3)	C3F—C2F—C4F	110.8 (4)
N2B—C6B—C7B	109.2 (3)	C3F—C2F—C1F	110.2 (4)
C14B—C6B—C7B	110.0 (3)	C4F—C2F—C1F	111.3 (4)
N2B—C6B—H61B	107.9	C3F—C2F—H21F	108.1
C14B—C6B—H61B	107.9	C4F—C2F—H21F	108.1
C7B—C6B—H61B	107.9	C1F—C2F—H21F	108.1
C8B—C7B—C6B	110.4 (3)	C2F—C3F—H31F	109.5
C8B—C7B—H71B	109.6	C2F—C3F—H32F	109.5
C6B—C7B—H71B	109.6	H31F—C3F—H32F	109.5
C8B—C7B—H72B	109.6	C2F—C3F—H33F	109.5
C6B—C7B—H72B	109.6	H31F—C3F—H33F	109.5
H71B—C7B—H72B	108.1	H32F—C3F—H33F	109.5
C13B—C8B—C9B	118.5 (4)	C2F—C4F—H41F	109.5
C13B—C8B—C7B	120.0 (4)	C2F—C4F—H42F	109.5
C9B—C8B—C7B	121.5 (4)	H41F—C4F—H42F	109.5
C8B—C9B—C10B	120.3 (4)	C2F—C4F—H43F	109.5
C8B—C9B—H91B	119.8	H41F—C4F—H43F	109.5
C10B—C9B—H91B	119.8	H42F—C4F—H43F	109.5
C11B—C10B—C9B	120.3 (5)	O1F—C5F—N2F	123.3 (3)
C11B—C10B—H10B	119.9	O1F—C5F—C1F	120.1 (3)
C9B—C10B—H10B	119.9	N2F—C5F—C1F	116.6 (3)
C12B—C11B—C10B	119.6 (5)	N2F—C6F—C14F	114.2 (3)
C12B—C11B—H11B	120.2	N2F—C6F—C7F	108.7 (3)
C10B—C11B—H11B	120.2	C14F—C6F—C7F	110.2 (3)
C11B—C12B—C13B	120.2 (5)	N2F—C6F—H61F	107.9
C11B—C12B—H12B	119.9	C14F—C6F—H61F	107.9
C13B—C12B—H12B	119.9	C7F—C6F—H61F	107.9
C8B—C13B—C12B	121.0 (4)	C8F—C7F—C6F	111.2 (3)
C8B—C13B—H13B	119.5	C8F—C7F—H71F	109.4
C12B—C13B—H13B	119.5	C6F—C7F—H71F	109.4
O2B—C14B—O3B	124.8 (4)	C8F—C7F—H72F	109.4
O2B—C14B—C6B	119.2 (3)	C6F—C7F—H72F	109.4
O3B—C14B—C6B	115.9 (3)	H71F—C7F—H72F	108.0
C5C—N2C—C6C	117.2 (4)	C9F—C8F—C13F	119.1 (4)
C5C—N2C—H4C	121.4	C9F—C8F—C7F	122.0 (4)
C6C—N2C—H4C	121.4	C13F—C8F—C7F	118.9 (4)
N1C—C1C—C5C	106.4 (3)	C8F—C9F—C10F	120.0 (4)
N1C—C1C—C2C	110.0 (3)	C8F—C9F—H91F	120.0
C5C—C1C—C2C	112.7 (4)	C10F—C9F—H91F	120.0
N1C—C1C—H15C	109.2	C11F—C10F—C9F	120.2 (5)
C5C—C1C—H15C	109.2	C11F—C10F—H10F	119.9
C2C—C1C—H15C	109.2	C9F—C10F—H10F	119.9
C4C—C2C—C3C	112.4 (4)	C10F—C11F—C12F	120.4 (5)
C4C—C2C—C1C	109.9 (4)	C10F—C11F—H11F	119.8
C3C—C2C—C1C	113.7 (4)	C12F—C11F—H11F	119.8
C4C—C2C—H21C	106.8	C11F—C12F—C13F	120.0 (5)
C3C—C2C—H21C	106.8	C11F—C12F—H12F	120.0
C1C—C2C—H21C	106.8	C13F—C12F—H12F	120.0
C2C—C3C—H31C	109.5	C8F—C13F—C12F	120.3 (5)
C2C—C3C—H32C	109.5	C8F—C13F—H13F	119.8
H31C—C3C—H32C	109.5	C12F—C13F—H13F	119.8
C2C—C3C—H33C	109.5	O3F—C14F—O2F	125.5 (4)
H31C—C3C—H33C	109.5	O3F—C14F—C6F	115.3 (3)
H32C—C3C—H33C	109.5	O2F—C14F—C6F	119.0 (3)
C2C—C4C—H41C	109.5	C1G—N1G—H1G	109.5
C2C—C4C—H42C	109.5	C1G—N1G—H2G	109.5
H41C—C4C—H42C	109.5	H1G—N1G—H2G	109.5
C2C—C4C—H43C	109.5	C1G—N1G—H3G	109.5
H41C—C4C—H43C	109.5	H1G—N1G—H3G	109.5
H42C—C4C—H43C	109.5	H2G—N1G—H3G	109.5
O1C—C5C—N2C	123.4 (4)	C5G—N2G—C6G	119.4 (3)
O1C—C5C—C1C	119.6 (4)	C5G—N2G—H4G	120.3
N2C—C5C—C1C	117.0 (4)	C6G—N2G—H4G	120.3
N2C—C6C—C7C	110.2 (3)	N1G—C1G—C5G	106.8 (3)
N2C—C6C—C14C	110.9 (3)	N1G—C1G—C2G	113.1 (3)
C7C—C6C—C14C	111.0 (3)	C5G—C1G—C2G	111.0 (3)
N2C—C6C—H61C	108.2	N1G—C1G—H15G	108.6
C7C—C6C—H61C	108.2	C5G—C1G—H15G	108.6
C14C—C6C—H61C	108.2	C2G—C1G—H15G	108.6
C8C—C7C—C6C	111.7 (3)	C3G—C2G—C1G	113.1 (3)
C8C—C7C—H71C	109.3	C4G—C2G—C3G	112.5 (4)
C6C—C7C—H71C	109.3	C1G—C2G—C4G	111.8 (3)
C8C—C7C—H72C	109.3	C4G—C2G—H21G	106.3
C6C—C7C—H72C	109.3	C1G—C2G—H21G	106.3
H71C—C7C—H72C	107.9	C3G—C2G—H21G	106.3
C13C—C8C—C9C	117.7 (4)	C2G—C3G—H31G	109.5
C13C—C8C—C7C	122.0 (4)	C2G—C3G—H32G	109.5
C9C—C8C—C7C	120.3 (4)	H31G—C3G—H32G	109.5
C8C—C9C—C10C	121.3 (5)	C2G—C3G—H33G	109.5
C8C—C9C—H91C	119.3	H31G—C3G—H33G	109.5
C10C—C9C—H91C	119.3	H32G—C3G—H33G	109.5
C11C—C10C—C9C	119.6 (5)	C2G—C4G—H41G	109.5
C11C—C10C—H10C	120.2	C2G—C4G—H42G	109.5
C9C—C10C—H10C	120.2	H41G—C4G—H42G	109.5
C12C—C11C—C10C	119.6 (5)	C2G—C4G—H43G	109.5
C12C—C11C—H11C	120.2	H41G—C4G—H43G	109.5
C10C—C11C—H11C	120.2	H42G—C4G—H43G	109.5
C11C—C12C—C13C	120.5 (5)	O1G—C5G—N2G	123.3 (3)
C11C—C12C—H12C	119.8	O1G—C5G—C1G	121.2 (3)
C13C—C12C—H12C	119.8	N2G—C5G—C1G	115.5 (3)
C8C—C13C—C12C	121.3 (5)	N2G—C6G—C14G	110.5 (3)
C8C—C13C—H13C	119.4	N2G—C6G—C7G	108.3 (3)
C12C—C13C—H13C	119.4	C14G—C6G—C7G	110.8 (3)
O3C—C14C—O2C	125.3 (4)	N2G—C6G—H61G	109.1
O3C—C14C—C6C	117.2 (3)	C14G—C6G—H61G	109.1
O2C—C14C—C6C	117.5 (3)	C7G—C6G—H61G	109.1
C1M—N1M—H1M	109.5	C8G—C7G—C6G	111.4 (3)
C1M—N1M—H2M	109.5	C8G—C7G—H71G	109.3
H1M—N1M—H2M	109.5	C6G—C7G—H71G	109.3
C1M—N1M—H3M	109.5	C8G—C7G—H72G	109.3
H1M—N1M—H3M	109.5	C6G—C7G—H72G	109.3
H2M—N1M—H3M	109.5	H71G—C7G—H72G	108.0
N1M—C1M—C5M	107.6 (17)	C13G—C8G—C9G	118.5 (4)
N1M—C1M—C2M	110.2 (16)	C13G—C8G—C7G	121.8 (4)
C5M—C1M—C2M	110.0 (18)	C9G—C8G—C7G	119.6 (4)
N1M—C1M—H15M	109.7	C8G—C9G—C10G	119.9 (5)
C5M—C1M—H15M	109.7	C8G—C9G—H91G	120.1
C2M—C1M—H15M	109.7	C10G—C9G—H91G	120.1
C4M—C2M—C3M	112 (2)	C11G—C10G—C9G	121.1 (5)
C3M—C2M—C1M	110.3 (19)	C11G—C10G—H10G	119.5
C4M—C2M—C1M	108.8 (18)	C9G—C10G—H10G	119.5
C4M—C2M—H21M	108.5	C12G—C11G—C10G	119.0 (5)
C3M—C2M—H21M	108.5	C12G—C11G—H11G	120.5
C1M—C2M—H21M	108.5	C10G—C11G—H11G	120.5
C2M—C3M—H31M	109.5	C11G—C12G—C13G	120.2 (5)
C2M—C3M—H32M	109.5	C11G—C12G—H12G	119.9
H31M—C3M—H32M	109.5	C13G—C12G—H12G	119.9
C2M—C3M—H33M	109.5	C8G—C13G—C12G	121.2 (5)
H31M—C3M—H33M	109.5	C8G—C13G—H13G	119.4
H32M—C3M—H33M	109.5	C12G—C13G—H13G	119.4
C2M—C4M—H41M	109.5	O2G—C14G—O3G	125.6 (4)
C2M—C4M—H42M	109.5	O2G—C14G—C6G	117.5 (3)
H41M—C4M—H42M	109.5	O3G—C14G—C6G	116.9 (3)
C2M—C4M—H43M	109.5	C1H—N1H—H1H	109.5
H41M—C4M—H43M	109.5	C1H—N1H—H2H	109.5
H42M—C4M—H43M	109.5	H1H—N1H—H2H	109.5
O1M—C5M—C1M	125 (2)	C1H—N1H—H3H	109.5
C1D—N1D—H1D	109.5	H1H—N1H—H3H	109.5
C1D—N1D—H2D	109.5	H2H—N1H—H3H	109.5
H1D—N1D—H2D	109.5	C5H—N2H—C6H	121.9 (3)
C1D—N1D—H3D	109.5	C5H—N2H—H4H	119.0
H1D—N1D—H3D	109.5	C6H—N2H—H4H	119.0
H2D—N1D—H3D	109.5	N1H—C1H—C5H	109.7 (3)
C5D—N2D—C6D	121.5 (3)	N1H—C1H—C2H	110.7 (3)
C5D—N2D—H4D	119.2	C5H—C1H—C2H	111.4 (3)
C6D—N2D—H4D	119.2	N1H—C1H—H15H	108.3
N1D—C1D—C5D	109.6 (3)	C5H—C1H—H15H	108.3
N1D—C1D—C2D	112.1 (3)	C2H—C1H—H15H	108.3
C5D—C1D—C2D	110.7 (3)	C4H—C2H—C3H	111.2 (4)
N1D—C1D—H15D	108.1	C4H—C2H—C1H	110.6 (4)
C5D—C1D—H15D	108.1	C3H—C2H—C1H	110.7 (4)
C2D—C1D—H15D	108.1	C4H—C2H—H21H	108.1
C3D—C2D—C4D	111.0 (4)	C3H—C2H—H21H	108.1
C3D—C2D—C1D	110.6 (3)	C1H—C2H—H21H	108.1
C4D—C2D—C1D	110.3 (4)	C2H—C3H—H31H	109.5
C3D—C2D—H21D	108.3	C2H—C3H—H32H	109.5
C4D—C2D—H21D	108.3	H31H—C3H—H32H	109.5
C1D—C2D—H21D	108.3	C2H—C3H—H33H	109.5
C2D—C3D—H31D	109.5	H31H—C3H—H33H	109.5
C2D—C3D—H32D	109.5	H32H—C3H—H33H	109.5
H31D—C3D—H32D	109.5	C2H—C4H—H41H	109.5
C2D—C3D—H33D	109.5	C2H—C4H—H42H	109.5
H31D—C3D—H33D	109.5	H41H—C4H—H42H	109.5
H32D—C3D—H33D	109.5	C2H—C4H—H43H	109.5
C2D—C4D—H41D	109.5	H41H—C4H—H43H	109.5
C2D—C4D—H42D	109.5	H42H—C4H—H43H	109.5
H41D—C4D—H42D	109.5	O1H—C5H—N2H	123.4 (3)
C2D—C4D—H43D	109.5	O1H—C5H—C1H	119.1 (3)
H41D—C4D—H43D	109.5	N2H—C5H—C1H	117.3 (3)
H42D—C4D—H43D	109.5	N2H—C6H—C14H	113.6 (3)
O1D—C5D—N2D	122.8 (3)	N2H—C6H—C7H	109.6 (3)
O1D—C5D—C1D	119.6 (3)	C14H—C6H—C7H	110.1 (3)
N2D—C5D—C1D	117.6 (3)	N2H—C6H—H61H	107.8
N2D—C6D—C14D	113.7 (3)	C14H—C6H—H61H	107.8
N2D—C6D—C7D	109.9 (3)	C7H—C6H—H61H	107.8
C14D—C6D—C7D	110.7 (3)	C8H—C7H—C6H	111.3 (3)
N2D—C6D—H61D	107.4	C8H—C7H—H71H	109.4
C14D—C6D—H61D	107.4	C6H—C7H—H71H	109.4
C7D—C6D—H61D	107.4	C8H—C7H—H72H	109.4
C8D—C7D—C6D	111.1 (3)	C6H—C7H—H72H	109.4
C8D—C7D—H71D	109.4	H71H—C7H—H72H	108.0
C6D—C7D—H71D	109.4	C9H—C8H—C13H	119.0 (4)
C8D—C7D—H72D	109.4	C9H—C8H—C7H	122.0 (4)
C6D—C7D—H72D	109.4	C13H—C8H—C7H	119.0 (4)
H71D—C7D—H72D	108.0	C8H—C9H—C10H	120.0 (5)
C13D—C8D—C9D	118.9 (4)	C8H—C9H—H91H	120.0
C13D—C8D—C7D	119.8 (4)	C10H—C9H—H91H	120.0
C9D—C8D—C7D	121.3 (4)	C11H—C10H—C9H	120.6 (5)
C8D—C9D—C10D	120.4 (4)	C11H—C10H—H10H	119.7
C8D—C9D—H91D	119.8	C9H—C10H—H10H	119.7
C10D—C9D—H91D	119.8	C10H—C11H—C12H	119.6 (5)
C11D—C10D—C9D	120.0 (5)	C10H—C11H—H11H	120.2
C11D—C10D—H10D	120.0	C12H—C11H—H11H	120.2
C9D—C10D—H10D	120.0	C11H—C12H—C13H	120.6 (5)
C12D—C11D—C10D	119.9 (5)	C11H—C12H—H12H	119.7
C12D—C11D—H11D	120.0	C13H—C12H—H12H	119.7
C10D—C11D—H11D	120.0	C8H—C13H—C12H	120.2 (5)
C11D—C12D—C13D	120.4 (5)	C8H—C13H—H13H	119.9
C11D—C12D—H12D	119.8	C12H—C13H—H13H	119.9
C13D—C12D—H12D	119.8	O3H—C14H—O2H	125.4 (4)
C8D—C13D—C12D	120.5 (4)	O3H—C14H—C6H	114.4 (3)
C8D—C13D—H13D	119.8	O2H—C14H—C6H	120.2 (3)
C12D—C13D—H13D	119.8	H11—O1—H12	105.4
O2D—C14D—O3D	125.4 (4)	H21—O2—H22	105.8
O2D—C14D—C6D	119.4 (3)	O30—O3—H31	58.2
O3D—C14D—C6D	115.2 (3)	O30—O3—H32	161.4
C5E—N2E—C6E	118.6 (3)	H31—O3—H32	105.1
C5E—N2E—H4E	120.7	H41—O4—H42	105.6
C6E—N2E—H4E	120.7	H51—O5—H52	104.3
N1E—C1E—C5E	105.2 (3)	H61—O6—H62	105.1
N1E—C1E—C2E	110.4 (4)	H71—O7—H72	104.2
C5E—C1E—C2E	111.4 (3)	H81—O8—H82	105.4
N1E—C1E—H15E	109.9	H91—O9—H92	107.0
C5E—C1E—H15E	109.9	H101—O10—H102	104.6
C2E—C1E—H15E	109.9	H111—O11—H112	103.7
C4E—C2E—C3E	110.9 (4)	H121—O12—H122	108.0
C4E—C2E—C1E	110.4 (4)	H131—O13—H132	105.4
C3E—C2E—C1E	110.2 (4)	H141—O14—H142	105.3
C4E—C2E—H21E	108.4	H151—O15—H152	105.2
C3E—C2E—H21E	108.4	H161—O16—H162	106.0
C1E—C2E—H21E	108.4	O26—O17—H171	54.2
C2E—C3E—H31E	109.5	O26—O17—H172	64.7
C2E—C3E—H32E	109.5	H171—O17—H172	105.2
H31E—C3E—H32E	109.5	H181—O18—H182	105.1
C2E—C3E—H33E	109.5	H191—O19—H192	104.9
H31E—C3E—H33E	109.5	H201—O20—H202	105.7
H32E—C3E—H33E	109.5	H211—O21—H212	104.7
C2E—C4E—H41E	109.5	O27—O22—H221	89.6
C2E—C4E—H42E	109.5	O27—O22—H222	50.2
H41E—C4E—H42E	109.5	H221—O22—H222	105.1
C2E—C4E—H43E	109.5	O29—O23—H231	130.0
H41E—C4E—H43E	109.5	O29—O23—H232	79.1
H42E—C4E—H43E	109.5	H231—O23—H232	105.5
O1E—C5E—N2E	123.0 (4)	H241—O24—H242	106.9
O1E—C5E—C1E	118.7 (4)	H251—O25—H252	104.7
N2E—C5E—C1E	118.3 (3)	O17—O26—H171	35.7
N2E—C6E—C7E	109.7 (3)	O17—O26—H172	35.0
N2E—C6E—C14E	110.7 (3)	H171—O26—H172	64.5
C7E—C6E—C14E	111.0 (3)	O22—O27—H221	47.8
N2E—C6E—H61E	108.5	O22—O27—H222	70.6
C7E—C6E—H61E	108.5	H221—O27—H222	91.0
C14E—C6E—H61E	108.5	O23—O29—H132	158.9
C8E—C7E—C6E	111.9 (3)	O23—O29—H231	26.5
C8E—C7E—H71E	109.2	H132—O29—H231	137.3
C6E—C7E—H71E	109.2	O23—O29—H232	54.2
C8E—C7E—H72E	109.2	H132—O29—H232	143.6
C6E—C7E—H72E	109.2	H231—O29—H232	63.1
H71E—C7E—H72E	107.9	O3—O30—H31	62.2
N1A—C1A—C2A—C4A	173.0 (4)	C5E—N2E—C6E—C14E	−59.5 (5)
C5A—C1A—C2A—C4A	51.8 (4)	N2E—C6E—C7E—C8E	−169.9 (4)
N1A—C1A—C2A—C3A	−64.2 (4)	C14E—C6E—C7E—C8E	67.5 (5)
C5A—C1A—C2A—C3A	174.6 (4)	C6E—C7E—C8E—C13E	−85.5 (6)
C6A—N2A—C5A—O1A	−4.3 (7)	C6E—C7E—C8E—C9E	92.4 (6)
C6A—N2A—C5A—C1A	174.4 (3)	C13E—C8E—C9E—C10E	1.7 (10)
N1A—C1A—C5A—O1A	−55.4 (5)	C7E—C8E—C9E—C10E	−176.3 (7)
C2A—C1A—C5A—O1A	65.9 (5)	C8E—C9E—C10E—C11E	−2.2 (13)
N1A—C1A—C5A—N2A	125.9 (4)	C9E—C10E—C11E—C12E	1.8 (14)
C2A—C1A—C5A—N2A	−112.7 (4)	C10E—C11E—C12E—C13E	−0.9 (12)
C5A—N2A—C6A—C14A	−60.6 (5)	C9E—C8E—C13E—C12E	−0.7 (9)
C5A—N2A—C6A—C7A	178.3 (4)	C7E—C8E—C13E—C12E	177.2 (5)
N2A—C6A—C7A—C8A	−174.2 (3)	C11E—C12E—C13E—C8E	0.3 (10)
C14A—C6A—C7A—C8A	64.1 (4)	N2E—C6E—C14E—O2E	−47.3 (5)
C6A—C7A—C8A—C13A	−85.8 (5)	C7E—C6E—C14E—O2E	74.7 (5)
C6A—C7A—C8A—C9A	91.6 (6)	N2E—C6E—C14E—O3E	134.4 (4)
C13A—C8A—C9A—C10A	0.9 (10)	C7E—C6E—C14E—O3E	−103.6 (5)
C7A—C8A—C9A—C10A	−176.6 (7)	N1N—C1N—C2N—C3N	67 (3)
C8A—C9A—C10A—C11A	−2.5 (13)	C5N—C1N—C2N—C3N	−56 (2)
C9A—C10A—C11A—C12A	2.1 (14)	N1N—C1N—C2N—C4N	−59 (3)
C10A—C11A—C12A—C13A	−0.1 (12)	C5N—C1N—C2N—C4N	178 (3)
C9A—C8A—C13A—C12A	1.1 (8)	C6N—N2N—C5N—O1N	−7 (5)
C7A—C8A—C13A—C12A	178.6 (5)	C6N—N2N—C5N—C1N	174.6 (19)
C11A—C12A—C13A—C8A	−1.5 (10)	N1N—C1N—C5N—O1N	−16 (4)
N2A—C6A—C14A—O3A	132.3 (4)	C2N—C1N—C5N—O1N	108 (3)
C7A—C6A—C14A—O3A	−108.0 (4)	N1N—C1N—C5N—N2N	163 (3)
N2A—C6A—C14A—O2A	−48.9 (5)	C2N—C1N—C5N—N2N	−73 (3)
C7A—C6A—C14A—O2A	70.9 (5)	C5N—N2N—C6N—C14N	−57 (3)
N1B—C1B—C2B—C4B	172.8 (4)	C5N—N2N—C6N—C7N	−179 (3)
C5B—C1B—C2B—C4B	49.8 (5)	N2N—C6N—C7N—C8N	−165.1 (19)
N1B—C1B—C2B—C3B	−63.3 (5)	C14N—C6N—C7N—C8N	72 (2)
C5B—C1B—C2B—C3B	173.7 (4)	C6N—C7N—C8N—C13N	−88 (4)
C6B—N2B—C5B—O1B	4.3 (6)	C6N—C7N—C8N—C9N	87 (4)
C6B—N2B—C5B—C1B	−172.8 (3)	C13N—C8N—C9N—C10N	5 (8)
N1B—C1B—C5B—O1B	133.2 (4)	C7N—C8N—C9N—C10N	−170 (5)
C2B—C1B—C5B—O1B	−103.2 (4)	C8N—C9N—C10N—C11N	−13 (9)
N1B—C1B—C5B—N2B	−49.6 (5)	C9N—C10N—C11N—C12N	15 (9)
C2B—C1B—C5B—N2B	74.0 (4)	C10N—C11N—C12N—C13N	−9 (9)
C5B—N2B—C6B—C14B	−101.0 (4)	C9N—C8N—C13N—C12N	1 (8)
C5B—N2B—C6B—C7B	135.7 (4)	C7N—C8N—C13N—C12N	177 (4)
N2B—C6B—C7B—C8B	−61.5 (4)	C11N—C12N—C13N—C8N	1 (9)
C14B—C6B—C7B—C8B	172.9 (3)	N2N—C6N—C14N—O3N	132 (3)
C6B—C7B—C8B—C13B	−74.3 (5)	C7N—C6N—C14N—O3N	−107 (4)
C6B—C7B—C8B—C9B	102.8 (5)	N2N—C6N—C14N—O2N	−45 (4)
C13B—C8B—C9B—C10B	0.4 (8)	C7N—C6N—C14N—O2N	76 (4)
C7B—C8B—C9B—C10B	−176.8 (5)	N1F—C1F—C2F—C3F	−63.7 (5)
C8B—C9B—C10B—C11B	0.4 (9)	C5F—C1F—C2F—C3F	173.3 (4)
C9B—C10B—C11B—C12B	−1.2 (10)	N1F—C1F—C2F—C4F	173.0 (4)
C10B—C11B—C12B—C13B	1.2 (10)	C5F—C1F—C2F—C4F	49.9 (5)
C9B—C8B—C13B—C12B	−0.4 (8)	C6F—N2F—C5F—O1F	4.1 (6)
C7B—C8B—C13B—C12B	176.8 (5)	C6F—N2F—C5F—C1F	−173.5 (3)
C11B—C12B—C13B—C8B	−0.4 (9)	N1F—C1F—C5F—O1F	130.3 (4)
N2B—C6B—C14B—O2B	−10.4 (5)	C2F—C1F—C5F—O1F	−106.6 (5)
C7B—C6B—C14B—O2B	112.5 (4)	N1F—C1F—C5F—N2F	−52.1 (5)
N2B—C6B—C14B—O3B	172.1 (4)	C2F—C1F—C5F—N2F	71.0 (4)
C7B—C6B—C14B—O3B	−64.9 (5)	C5F—N2F—C6F—C14F	−94.5 (4)
N1C—C1C—C2C—C4C	−173.2 (4)	C5F—N2F—C6F—C7F	142.1 (4)
C5C—C1C—C2C—C4C	68.3 (5)	N2F—C6F—C7F—C8F	−62.6 (4)
N1C—C1C—C2C—C3C	59.8 (5)	C14F—C6F—C7F—C8F	171.6 (3)
C5C—C1C—C2C—C3C	−58.7 (5)	C6F—C7F—C8F—C9F	102.5 (5)
C6C—N2C—C5C—O1C	−2.2 (7)	C6F—C7F—C8F—C13F	−75.4 (5)
C6C—N2C—C5C—C1C	179.8 (4)	C13F—C8F—C9F—C10F	2.4 (8)
N1C—C1C—C5C—O1C	−37.3 (6)	C7F—C8F—C9F—C10F	−175.5 (5)
C2C—C1C—C5C—O1C	83.3 (5)	C8F—C9F—C10F—C11F	−3.0 (9)
N1C—C1C—C5C—N2C	140.8 (4)	C9F—C10F—C11F—C12F	2.9 (10)
C2C—C1C—C5C—N2C	−98.6 (5)	C10F—C11F—C12F—C13F	−2.3 (10)
C5C—N2C—C6C—C7C	174.7 (4)	C9F—C8F—C13F—C12F	−1.7 (8)
C5C—N2C—C6C—C14C	−61.9 (5)	C7F—C8F—C13F—C12F	176.2 (5)
N2C—C6C—C7C—C8C	−168.5 (4)	C11F—C12F—C13F—C8F	1.7 (9)
C14C—C6C—C7C—C8C	68.2 (5)	N2F—C6F—C14F—O3F	161.0 (4)
C6C—C7C—C8C—C13C	−88.6 (6)	C7F—C6F—C14F—O3F	−76.3 (5)
C6C—C7C—C8C—C9C	88.2 (6)	N2F—C6F—C14F—O2F	−22.7 (5)
C13C—C8C—C9C—C10C	2.0 (10)	C7F—C6F—C14F—O2F	100.0 (4)
C7C—C8C—C9C—C10C	−175.0 (6)	N1G—C1G—C2G—C3G	59.7 (4)
C8C—C9C—C10C—C11C	−3.4 (12)	C5G—C1G—C2G—C3G	−60.4 (4)
C9C—C10C—C11C—C12C	2.3 (13)	N1G—C1G—C2G—C4G	−68.6 (4)
C10C—C11C—C12C—C13C	0.0 (11)	C5G—C1G—C2G—C4G	171.4 (3)
C9C—C8C—C13C—C12C	0.4 (8)	C6G—N2G—C5G—O1G	−1.7 (6)
C7C—C8C—C13C—C12C	177.2 (5)	C6G—N2G—C5G—C1G	176.2 (3)
C11C—C12C—C13C—C8C	−1.4 (10)	N1G—C1G—C5G—O1G	−21.6 (5)
N2C—C6C—C14C—O3C	131.1 (4)	C2G—C1G—C5G—O1G	102.1 (4)
C7C—C6C—C14C—O3C	−106.0 (4)	N1G—C1G—C5G—N2G	160.5 (4)
N2C—C6C—C14C—O2C	−49.5 (5)	C2G—C1G—C5G—N2G	−75.8 (4)
C7C—C6C—C14C—O2C	73.4 (4)	C5G—N2G—C6G—C14G	−59.8 (5)
N1M—C1M—C2M—C3M	−61 (3)	C5G—N2G—C6G—C7G	178.6 (4)
C5M—C1M—C2M—C3M	−179 (3)	N2G—C6G—C7G—C8G	−168.0 (4)
N1M—C1M—C2M—C4M	176 (3)	C14G—C6G—C7G—C8G	70.6 (5)
C5M—C1M—C2M—C4M	57 (3)	C6G—C7G—C8G—C13G	−93.4 (6)
N1M—C1M—C5M—O1M	−54 (5)	C6G—C7G—C8G—C9G	85.0 (7)
C2M—C1M—C5M—O1M	66 (5)	C13G—C8G—C9G—C10G	1.7 (12)
N1D—C1D—C2D—C3D	−62.7 (5)	C7G—C8G—C9G—C10G	−176.8 (7)
C5D—C1D—C2D—C3D	174.6 (4)	C8G—C9G—C10G—C11G	−1.8 (15)
N1D—C1D—C2D—C4D	174.1 (4)	C9G—C10G—C11G—C12G	0.6 (15)
C5D—C1D—C2D—C4D	51.4 (5)	C10G—C11G—C12G—C13G	0.5 (13)
C6D—N2D—C5D—O1D	3.2 (6)	C9G—C8G—C13G—C12G	−0.5 (10)
C6D—N2D—C5D—C1D	−174.3 (3)	C7G—C8G—C13G—C12G	177.9 (6)
N1D—C1D—C5D—O1D	125.4 (4)	C11G—C12G—C13G—C8G	−0.6 (11)
C2D—C1D—C5D—O1D	−110.4 (4)	N2G—C6G—C14G—O2G	−47.8 (5)
N1D—C1D—C5D—N2D	−57.0 (4)	C7G—C6G—C14G—O2G	72.2 (5)
C2D—C1D—C5D—N2D	67.2 (4)	N2G—C6G—C14G—O3G	132.9 (4)
C5D—N2D—C6D—C14D	−92.5 (4)	C7G—C6G—C14G—O3G	−107.1 (4)
C5D—N2D—C6D—C7D	142.9 (4)	N1H—C1H—C2H—C4H	176.3 (4)
N2D—C6D—C7D—C8D	−65.7 (4)	C5H—C1H—C2H—C4H	53.9 (5)
C14D—C6D—C7D—C8D	167.9 (3)	N1H—C1H—C2H—C3H	−60.0 (5)
C6D—C7D—C8D—C13D	−70.7 (5)	C5H—C1H—C2H—C3H	177.6 (4)
C6D—C7D—C8D—C9D	106.7 (5)	C6H—N2H—C5H—O1H	5.0 (7)
C13D—C8D—C9D—C10D	−0.1 (8)	C6H—N2H—C5H—C1H	−170.3 (3)
C7D—C8D—C9D—C10D	−177.6 (5)	N1H—C1H—C5H—O1H	135.4 (4)
C8D—C9D—C10D—C11D	−0.6 (9)	C2H—C1H—C5H—O1H	−101.6 (5)
C9D—C10D—C11D—C12D	0.6 (10)	N1H—C1H—C5H—N2H	−49.1 (5)
C10D—C11D—C12D—C13D	0.2 (10)	C2H—C1H—C5H—N2H	73.9 (4)
C9D—C8D—C13D—C12D	0.8 (8)	C5H—N2H—C6H—C14H	−102.6 (4)
C7D—C8D—C13D—C12D	178.3 (5)	C5H—N2H—C6H—C7H	133.7 (4)
C11D—C12D—C13D—C8D	−0.9 (9)	N2H—C6H—C7H—C8H	−63.0 (4)
N2D—C6D—C14D—O2D	−11.2 (5)	C14H—C6H—C7H—C8H	171.3 (3)
C7D—C6D—C14D—O2D	113.0 (4)	C6H—C7H—C8H—C9H	106.5 (5)
N2D—C6D—C14D—O3D	169.3 (3)	C6H—C7H—C8H—C13H	−72.6 (5)
C7D—C6D—C14D—O3D	−66.5 (5)	C13H—C8H—C9H—C10H	1.4 (8)
N1E—C1E—C2E—C4E	173.7 (5)	C7H—C8H—C9H—C10H	−177.7 (5)
C5E—C1E—C2E—C4E	57.2 (6)	C8H—C9H—C10H—C11H	−2.2 (9)
N1E—C1E—C2E—C3E	−63.4 (5)	C9H—C10H—C11H—C12H	2.4 (10)
C5E—C1E—C2E—C3E	−179.9 (4)	C10H—C11H—C12H—C13H	−1.9 (10)
C6E—N2E—C5E—O1E	−1.1 (7)	C9H—C8H—C13H—C12H	−0.9 (8)
C6E—N2E—C5E—C1E	−179.6 (4)	C7H—C8H—C13H—C12H	178.2 (5)
N1E—C1E—C5E—O1E	−42.2 (5)	C11H—C12H—C13H—C8H	1.2 (9)
C2E—C1E—C5E—O1E	77.5 (5)	N2H—C6H—C14H—O3H	159.5 (4)
N1E—C1E—C5E—N2E	136.4 (4)	C7H—C6H—C14H—O3H	−77.1 (4)
C2E—C1E—C5E—N2E	−103.9 (5)	N2H—C6H—C14H—O2H	−23.8 (5)
C5E—N2E—C6E—C7E	177.7 (4)	C7H—C6H—C14H—O2H	99.6 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O3B	0.91	1.82	2.730 (5)	174
N1A—H2A···O3	0.91	1.99	2.851 (5)	158
N1A—H3A···O2	0.91	1.99	2.877 (5)	165
N2A—H4A···O1D^i	0.88	1.89	2.767 (4)	172
N1B—H1B···O8	0.91	1.95	2.816 (5)	159
N1B—H2B···O9	0.91	2.00	2.876 (5)	161
N1B—H3B···O3C	0.91	1.87	2.770 (5)	168
N2B—H4B···O3C	0.88	1.97	2.844 (4)	172
N1C—H1C···O3D	0.91	1.86	2.688 (5)	150
N1C—H2C···O14	0.91	1.95	2.776 (5)	150
N1C—H3C···O13	0.91	2.08	2.940 (5)	158
N2C—H4C···O1B^ii	0.88	2.00	2.863 (5)	168
N1D—H1D···O18	0.91	2.04	2.904 (5)	158
N1D—H2D···O12^iii	0.91	1.88	2.772 (5)	167
N1D—H3D···O3A^iv	0.91	1.81	2.703 (5)	166
N2D—H4D···O3A^iv	0.88	1.97	2.827 (4)	165
N1E—H1E···O3H^i	0.91	1.76	2.649 (5)	165
N1E—H2E···O1	0.91	2.21	2.865 (6)	129
N1E—H2E···O2	0.91	2.27	2.878 (6)	123
N1E—H3E···O25	0.91	1.99	2.78 (3)	145
N2E—H4E···O1F	0.88	2.00	2.878 (5)	173
N1F—H1F···O11	0.91	1.95	2.845 (5)	167
N1F—H2F···O4^ii	0.91	1.91	2.798 (5)	166
N1F—H3F···O3G	0.91	1.85	2.731 (5)	162
N2F—H4F···O3G	0.88	2.06	2.927 (4)	168
N1G—H1G···O13	0.91	2.17	2.979 (5)	148
N1G—H2G···O16	0.91	2.00	2.867 (5)	160
N1G—H3G···O3F^ii	0.91	1.91	2.738 (5)	151
N2G—H4G···O1H	0.88	1.99	2.857 (4)	169
N1H—H1H···O20	0.91	2.04	2.910 (5)	159
N1H—H2H···O15^ii	0.91	1.90	2.783 (5)	163
N1H—H3H···O3E^iv	0.91	1.83	2.698 (6)	158
N2H—H4H···O3E^iv	0.88	2.02	2.890 (5)	170
O1—H11···O1A	0.85	1.92	2.756 (5)	169
O1—H12···O23^i	0.85	2.01	2.844 (6)	166
O2—H21···O21	0.85	1.90	2.745 (5)	174
O2—H22···O2H^i	0.85	2.02	2.855 (5)	168
O3—H31···O18^i	0.85	2.17	2.880 (5)	141
O3—H32···O7	0.85	1.97	2.745 (6)	151
O4—H41···O3F	0.85	2.06	2.907 (5)	171
O4—H42···O2E	0.85	1.90	2.713 (5)	159
O5—H51···O2E^ii	0.85	1.85	2.689 (6)	167
O5—H52···O2H^i	0.85	2.17	2.878 (5)	140
O6—H61···O2B	0.85	1.84	2.696 (5)	176
O6—H62···O3	0.85	2.43	3.131 (6)	139
O7—H71···O2B	0.85	2.10	2.860 (6)	148
O7—H72···O2C	0.85	1.85	2.693 (6)	170
O8—H81···O2B	0.85	2.01	2.847 (5)	170
O8—H82···O22	0.85	1.88	2.722 (5)	167
O9—H91···O2A^iii	0.85	1.89	2.720 (4)	164
O9—H92···O3D	0.85	2.11	2.925 (5)	161
O10—H101···O2G	0.85	1.89	2.723 (5)	164
O10—H102···O2F	0.85	2.21	2.932 (5)	143
O11—H111···O21	0.85	2.00	2.751 (5)	146
O11—H112···O2F	0.85	2.04	2.774 (5)	144
O12—H121···O2C	0.85	1.92	2.729 (5)	159
O12—H122···O3B^ii	0.85	2.04	2.856 (5)	162
O13—H131···O8	0.85	2.01	2.830 (5)	161
O13—H132···O23	0.85	2.05	2.903 (6)	176
O14—H141···O2F^ii	0.85	1.98	2.784 (5)	159
O14—H142···O24	0.85	2.03	2.855 (6)	162
O15—H151···O2G	0.85	1.89	2.669 (5)	151
O15—H152···O3H	0.85	2.04	2.855 (5)	159
O16—H161···O11	0.85	1.96	2.780 (5)	161
O16—H162···O6	0.85	2.20	2.975 (6)	151
O17—H171···O24	0.85	1.94	2.773 (6)	163
O17—H172···O2D	0.85	1.96	2.758 (5)	156
O18—H181···O1^iv	0.85	1.96	2.788 (5)	164
O18—H182···O2D	0.85	1.96	2.792 (5)	166
O19—H191···O2D	0.85	2.13	2.955 (5)	162
O19—H192···O2A^iv	0.85	1.94	2.738 (5)	155
O20—H201···O1E^iv	0.85	2.02	2.756 (5)	145
O20—H202···O2H	0.85	2.01	2.791 (5)	151
O21—H211···O6	0.85	1.97	2.788 (6)	162
O21—H212···O5	0.85	1.95	2.718 (6)	150
O22—H221···O16	0.85	1.99	2.826 (6)	168
O22—H222···O17^v	0.85	1.94	2.779 (6)	164
O23—H231···O17^v	0.85	2.00	2.843 (6)	171
O23—H232···O19^v	0.85	1.90	2.715 (5)	159
O24—H241···O10^ii	0.85	1.99	2.733 (6)	146
O24—H242···O20	0.85	1.97	2.759 (6)	155

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