Di-μ-acetone-κ2O:O-bis­[(acetone-κO)aqua­lithium(I)] di-μ-acetone-κ2O:O-bis­[diaqua­lithium(I)] tetra­kis{[phthalocyaninato(2−)-κ4N,N′,N′′,N′′′]lithiate(I)}

Grossie, D.A.; Feld, W.A.; Scanlon, L.; Sandi, G.; Wawrzak, Z.

doi:10.1107/S1600536806008488

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Di-μ-acetone-κ²O:O-bis[(acetone-κO)aqualithium(I)] di-μ-acetone-κ²O:O-bis[diaqualithium(I)] tetrakis{[phthalocyaninato(2−)-κ⁴N,N′,N′′,N′′′]lithiate(I)}

D. A. Grossie, W. A. Feld, L. Scanlon, G. Sandi and Z. Wawrzak

The crystals of the title compound, [Li₂(C₃H₆O)₄(H₂O)₂][Li₂(C₃H₆O)₂(H₂O)₄] [Li(C₃₂H₁₆N₈)]₄, were obtained by a recrystallization of dilithium phthalocyanine from an acetone/water/toluene solution. The title structure consists of two independent Li–phthalocyanine complexes along with acetone-bridged lithium dimers. The lithium dimers are located on inversion centers. The crystal structure is stabilized by a network of hydrogen bonds.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806008488/xu6105sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806008488/xu6105Isup2.hkl Contains datablock I

CCDC reference: 605222

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.049
wR factor = 0.136
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found



Alert level C
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 ............       2.00 Ratio
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.07
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.26 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997), Mercury (Bruno et al., 2002) and OSCAIL (McArdle, 1995); software used to prepare material for publication: PLATON (Spek, 2003).

Di-µ-acetone-κ²O:O-bis[(acetone-κO)aqualithium(I)] di-µ-acetone-κ²O:O-bis[diaqualithium(I)] tetrakis{[phthalocyaninato(2-)-κ⁴N,N',N'',N''']lithiate(I)} top

Crystal data top

[Li₂(C₃H₆O)₄(H₂O)₂][Li₂(C₃H₆O)₂(H₂O)₄][Li(C₃₂H₁₆N₈)]₄	Z = 1
M_r = 2562.20	F(000) = 1332
Triclinic, P1	D_x = 1.364 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 12.8017 (6) Å	Cell parameters from 7231 reflections
b = 14.3637 (7) Å	θ = 2.2–30.5°
c = 17.3859 (8) Å	µ = 0.09 mm⁻¹
α = 101.5838 (9)°	T = 100 K
β = 94.1351 (9)°	Block, purple
γ = 92.3054 (9)°	0.45 × 0.10 × 0.08 mm
V = 3118.7 (3) Å³

Data collection top

Bruker SMART APEX CCD diffractometer	18798 independent reflections
Radiation source: fine-focus sealed tube	15504 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.019
ω scans	θ_max = 30.5°, θ_min = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 1999)	h = −18→18
T_min = 0.879, T_max = 0.993	k = −20→20
37676 measured reflections	l = −24→24

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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.136	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0881P)² + 0.3984P] where P = (F_o² + 2F_c²)/3
18798 reflections	(Δ/σ)_max = 0.001
1105 parameters	Δρ_max = 0.58 e Å⁻³
0 restraints	Δρ_min = −0.28 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq
Li1	0.51818 (14)	0.95205 (13)	0.06887 (11)	0.0182 (3)
N1	0.63594 (7)	0.87772 (6)	0.02443 (5)	0.01421 (16)
N2	0.42809 (7)	0.88277 (6)	−0.02491 (5)	0.01472 (16)
N3	0.39241 (7)	0.98926 (6)	0.12432 (5)	0.01461 (16)
N4	0.60172 (7)	0.99048 (6)	0.17084 (5)	0.01480 (16)
N5	0.55504 (7)	0.79554 (6)	−0.10245 (5)	0.01400 (15)
N6	0.25786 (7)	0.92698 (6)	0.01849 (5)	0.01488 (16)
N7	0.47216 (7)	1.07087 (6)	0.25146 (5)	0.01536 (16)
N8	0.76920 (7)	0.92923 (6)	0.13275 (5)	0.01469 (16)
C1	0.91086 (8)	0.81084 (7)	0.01437 (6)	0.01707 (19)
C1A	0.80507 (8)	0.82906 (7)	0.00680 (6)	0.01430 (17)
C1B	0.73572 (8)	0.88376 (7)	0.06007 (6)	0.01375 (17)
C2	0.95097 (8)	0.75106 (8)	−0.04869 (6)	0.0199 (2)
C3	0.88799 (9)	0.71209 (8)	−0.11808 (6)	0.0199 (2)
C4	0.78270 (8)	0.73159 (7)	−0.12614 (6)	0.01721 (19)
C4A	0.74215 (8)	0.78990 (7)	−0.06255 (6)	0.01419 (17)
C4B	0.63717 (8)	0.82283 (7)	−0.04891 (6)	0.01341 (17)
C5	0.35380 (9)	0.72500 (7)	−0.21886 (6)	0.01827 (19)
C5A	0.36664 (8)	0.78553 (7)	−0.14500 (6)	0.01488 (18)
C5B	0.45806 (8)	0.82259 (7)	−0.08982 (6)	0.01423 (17)
C6	0.25205 (9)	0.70552 (8)	−0.25454 (7)	0.0213 (2)
C7	0.16585 (9)	0.74582 (8)	−0.21762 (7)	0.0217 (2)
C8	0.17871 (8)	0.80576 (8)	−0.14387 (6)	0.01820 (19)
C8A	0.28013 (8)	0.82463 (7)	−0.10836 (6)	0.01452 (17)
C8B	0.32113 (8)	0.88364 (7)	−0.03288 (6)	0.01413 (17)
C9	0.11182 (8)	1.03022 (8)	0.13601 (6)	0.01822 (19)
C9A	0.22005 (8)	1.02365 (7)	0.14426 (6)	0.01516 (18)
C9B	0.29237 (8)	0.97605 (7)	0.09026 (6)	0.01421 (17)
C10	0.06521 (9)	1.08280 (8)	0.19914 (7)	0.0212 (2)
C11	0.12563 (9)	1.12829 (8)	0.26778 (7)	0.0220 (2)
C12	0.23408 (9)	1.12171 (8)	0.27567 (6)	0.0196 (2)
C12A	0.28122 (8)	1.06797 (7)	0.21296 (6)	0.01561 (18)
C12B	0.38983 (8)	1.04333 (7)	0.19806 (6)	0.01441 (17)
C13A	0.66046 (8)	1.07138 (7)	0.29700 (6)	0.01592 (18)
C13B	0.57066 (8)	1.04546 (7)	0.23774 (6)	0.01468 (18)
C13	0.67386 (9)	1.12744 (8)	0.37277 (6)	0.0195 (2)
C14	0.77320 (9)	1.13621 (8)	0.41220 (6)	0.0228 (2)
C15	0.85765 (9)	1.08972 (9)	0.37742 (7)	0.0229 (2)
C16	0.84495 (8)	1.03419 (8)	0.30188 (6)	0.0196 (2)
C16A	0.74570 (8)	1.02659 (7)	0.26195 (6)	0.01591 (18)
C16B	0.70627 (8)	0.97780 (7)	0.18267 (6)	0.01423 (17)
H1	0.9549 (12)	0.8383 (10)	0.0626 (9)	0.024 (4)*
H2	1.0249 (12)	0.7337 (11)	−0.0447 (9)	0.026 (4)*
H3	0.9181 (12)	0.6697 (11)	−0.1633 (9)	0.024 (4)*
H4	0.7410 (12)	0.7057 (10)	−0.1741 (9)	0.024 (4)*
H5	0.4112 (12)	0.6993 (11)	−0.2454 (9)	0.026 (4)*
H6	0.2413 (12)	0.6652 (11)	−0.3067 (9)	0.027 (4)*
H7	0.0962 (13)	0.7333 (11)	−0.2444 (9)	0.031 (4)*
H8	0.1212 (12)	0.8343 (11)	−0.1173 (9)	0.024 (4)*
H9	0.0718 (12)	0.9990 (10)	0.0885 (9)	0.023 (4)*
H10	−0.0111 (12)	1.0913 (11)	0.1949 (9)	0.027 (4)*
H11	0.0943 (12)	1.1675 (11)	0.3124 (9)	0.029 (4)*
H12	0.2745 (12)	1.1540 (11)	0.3244 (9)	0.026 (4)*
H13	0.6159 (13)	1.1605 (11)	0.3985 (9)	0.030 (4)*
H14	0.7843 (12)	1.1759 (11)	0.4656 (9)	0.024 (4)*
H15	0.9273 (12)	1.0952 (11)	0.4063 (9)	0.027 (4)*
H16	0.9043 (12)	1.0012 (11)	0.2770 (9)	0.027 (4)*
Li2	0.44807 (15)	0.49472 (14)	0.32510 (11)	0.0204 (4)
N11	0.53655 (7)	0.43865 (6)	0.39811 (5)	0.01665 (16)
N12	0.32584 (7)	0.42041 (6)	0.34707 (5)	0.01597 (16)
N13	0.36108 (7)	0.54287 (6)	0.24357 (5)	0.01525 (16)
N14	0.57151 (7)	0.55941 (6)	0.29369 (5)	0.01634 (16)
N15	0.40588 (7)	0.34355 (6)	0.44681 (5)	0.01730 (17)
N16	0.19029 (7)	0.47960 (6)	0.26819 (5)	0.01579 (16)
N17	0.49130 (7)	0.64017 (6)	0.19686 (5)	0.01626 (16)
N18	0.70517 (7)	0.51148 (6)	0.38258 (5)	0.01712 (17)
C31	0.77810 (9)	0.40703 (8)	0.51683 (6)	0.0194 (2)
C31A	0.67998 (8)	0.40838 (7)	0.47709 (6)	0.01640 (18)
C31B	0.64186 (8)	0.45774 (7)	0.41539 (6)	0.01602 (18)
C32	0.78536 (9)	0.35386 (8)	0.57569 (7)	0.0220 (2)
C33	0.69772 (10)	0.30438 (8)	0.59444 (7)	0.0226 (2)
C34	0.59950 (9)	0.30575 (8)	0.55446 (6)	0.0205 (2)
C34A	0.59222 (8)	0.35821 (7)	0.49545 (6)	0.01675 (18)
C34B	0.50377 (8)	0.37909 (7)	0.44414 (6)	0.01610 (18)
C35	0.17125 (9)	0.29347 (8)	0.46889 (6)	0.0209 (2)
C35A	0.21545 (8)	0.34094 (7)	0.41571 (6)	0.01677 (18)
C35B	0.32379 (8)	0.36762 (7)	0.40382 (6)	0.01607 (18)
C36	0.06234 (9)	0.28541 (9)	0.46659 (7)	0.0237 (2)
C37	−0.00089 (9)	0.32470 (8)	0.41352 (7)	0.0221 (2)
C38	0.04334 (8)	0.37428 (8)	0.36180 (6)	0.0193 (2)
C38A	0.15210 (8)	0.38095 (7)	0.36305 (6)	0.01609 (18)
C38B	0.22452 (8)	0.43007 (7)	0.32099 (6)	0.01553 (18)
C39	0.11086 (9)	0.61068 (8)	0.15932 (7)	0.0206 (2)
C39A	0.21320 (8)	0.59495 (7)	0.18457 (6)	0.01659 (18)
C39B	0.25404 (8)	0.53282 (7)	0.23479 (6)	0.01524 (18)
C40	0.09706 (9)	0.67776 (9)	0.11241 (7)	0.0245 (2)
C41	0.18349 (9)	0.72861 (8)	0.09228 (7)	0.0240 (2)
C42	0.28565 (9)	0.71284 (8)	0.11748 (7)	0.0207 (2)
C42A	0.30025 (8)	0.64439 (7)	0.16372 (6)	0.01699 (19)
C42B	0.39216 (8)	0.60931 (7)	0.20208 (6)	0.01519 (18)
C43	0.72687 (9)	0.71874 (8)	0.19702 (7)	0.0212 (2)
C43A	0.68169 (8)	0.65420 (7)	0.23707 (6)	0.01754 (19)
C43B	0.57383 (8)	0.61618 (7)	0.23964 (6)	0.01596 (18)
C44	0.83358 (9)	0.74302 (9)	0.21344 (7)	0.0249 (2)
C45	0.89446 (9)	0.70356 (9)	0.26774 (7)	0.0254 (2)
C46	0.85002 (9)	0.63964 (8)	0.30814 (7)	0.0220 (2)
C46A	0.74292 (8)	0.61615 (7)	0.29237 (6)	0.01758 (19)
C46B	0.67117 (8)	0.55715 (7)	0.32637 (6)	0.01648 (18)
H31	0.8384 (11)	0.4428 (10)	0.5039 (8)	0.019 (3)*
H32	0.8536 (12)	0.3546 (11)	0.6049 (9)	0.025 (4)*
H33	0.7029 (12)	0.2697 (11)	0.6376 (9)	0.027 (4)*
H34	0.5435 (13)	0.2720 (11)	0.5695 (9)	0.030 (4)*
H35	0.2138 (12)	0.2676 (11)	0.5075 (9)	0.027 (4)*
H36	0.0281 (13)	0.2523 (12)	0.5037 (10)	0.034 (4)*
H37	−0.0771 (12)	0.3188 (10)	0.4124 (9)	0.025 (4)*
H38	0.0017 (11)	0.4044 (10)	0.3267 (8)	0.020 (3)*
H39	0.0519 (12)	0.5766 (11)	0.1734 (9)	0.028 (4)*
H40	0.0252 (12)	0.6902 (11)	0.0934 (9)	0.029 (4)*
H41	0.1723 (13)	0.7765 (12)	0.0605 (10)	0.033 (4)*
H42	0.3422 (12)	0.7493 (11)	0.1044 (9)	0.023 (4)*
H43	0.6872 (12)	0.7456 (11)	0.1580 (9)	0.024 (4)*
H44	0.8651 (12)	0.7885 (11)	0.1873 (9)	0.028 (4)*
H45	0.9684 (13)	0.7219 (12)	0.2760 (10)	0.035 (4)*
H46	0.8921 (13)	0.6123 (11)	0.3453 (9)	0.030 (4)*
Li3	0.47969 (17)	0.41601 (15)	0.03018 (12)	0.0244 (4)
O4	0.45711 (7)	0.39829 (6)	0.13103 (5)	0.02238 (16)
O5	0.47560 (7)	0.30728 (6)	−0.05210 (5)	0.02449 (17)
O22	0.60733 (7)	0.49545 (6)	0.01914 (5)	0.02344 (17)
C21	0.73898 (13)	0.43906 (11)	0.09823 (10)	0.0355 (3)
C22	0.70069 (9)	0.49722 (8)	0.04084 (7)	0.0222 (2)
C23	0.77953 (11)	0.55700 (10)	0.01056 (9)	0.0310 (3)
H5C	0.4609 (14)	0.2493 (14)	−0.0529 (11)	0.041 (5)*
H4C	0.4492 (13)	0.3383 (13)	0.1387 (10)	0.037 (4)*
H5D	0.4853 (15)	0.3175 (14)	−0.1003 (12)	0.048 (5)*
H4D	0.4312 (15)	0.4329 (14)	0.1686 (12)	0.048 (5)*
H21A	0.6831 (19)	0.4173 (17)	0.1244 (14)	0.072 (7)*
H21B	0.7875 (19)	0.4765 (17)	0.1416 (14)	0.073 (7)*
H21C	0.776 (2)	0.3895 (18)	0.0730 (14)	0.078 (7)*
H23A	0.747 (2)	0.5857 (19)	−0.0280 (15)	0.083 (8)*
H23B	0.8308 (18)	0.5181 (16)	−0.0148 (13)	0.065 (6)*
H23C	0.814 (2)	0.6021 (18)	0.0522 (15)	0.083 (8)*
Li4	0.41436 (17)	1.02150 (15)	0.44798 (12)	0.0257 (4)
O6	0.42815 (7)	1.13473 (6)	0.41009 (5)	0.02242 (16)
O25	0.54188 (7)	0.94715 (6)	0.43774 (5)	0.02316 (17)
O28	0.28914 (8)	0.95264 (7)	0.40014 (6)	0.0366 (2)
C24	0.68804 (12)	0.86134 (11)	0.39528 (9)	0.0344 (3)
C25	0.57976 (10)	0.89366 (8)	0.38390 (7)	0.0220 (2)
C26	0.51837 (11)	0.85763 (9)	0.30706 (7)	0.0264 (2)
C27	0.18547 (14)	0.87296 (11)	0.28622 (9)	0.0365 (3)
C28	0.20223 (10)	0.92880 (9)	0.36823 (8)	0.0289 (3)
C29	0.10675 (16)	0.9553 (2)	0.41007 (12)	0.0718 (7)
H29A	0.1276	0.9862	0.4649	0.108*
H29B	0.0621	0.8979	0.4088	0.108*
H29C	0.0679	0.9993	0.3840	0.108*
H6C	0.4242 (14)	1.1974 (14)	0.4278 (11)	0.044 (5)*
H6D	0.4389 (16)	1.1230 (14)	0.3556 (12)	0.055 (6)*
H24A	0.7153 (14)	0.8793 (13)	0.4500 (11)	0.042 (5)*
H24B	0.730 (2)	0.882 (2)	0.3595 (17)	0.101 (9)*
H24C	0.6850 (16)	0.7933 (16)	0.3830 (12)	0.057 (6)*
H26A	0.4566 (13)	0.8951 (12)	0.3029 (10)	0.034 (4)*
H26B	0.4963 (15)	0.7918 (14)	0.3039 (11)	0.046 (5)*
H26C	0.5644 (14)	0.8594 (12)	0.2617 (10)	0.039 (5)*
H27A	0.2566 (19)	0.8672 (16)	0.2627 (13)	0.070 (7)*
H27B	0.1374 (16)	0.9056 (15)	0.2557 (12)	0.056 (6)*
H27C	0.1505 (16)	0.8125 (16)	0.2826 (12)	0.058 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Li1	0.0158 (8)	0.0194 (8)	0.0179 (8)	0.0033 (6)	−0.0002 (6)	0.0005 (7)
N1	0.0142 (4)	0.0139 (4)	0.0142 (4)	0.0012 (3)	−0.0001 (3)	0.0025 (3)
N2	0.0135 (4)	0.0146 (4)	0.0154 (4)	0.0020 (3)	0.0011 (3)	0.0013 (3)
N3	0.0142 (4)	0.0150 (4)	0.0145 (4)	0.0009 (3)	0.0005 (3)	0.0029 (3)
N4	0.0148 (4)	0.0152 (4)	0.0144 (4)	0.0023 (3)	0.0014 (3)	0.0028 (3)
N5	0.0145 (4)	0.0130 (4)	0.0144 (4)	0.0017 (3)	0.0004 (3)	0.0027 (3)
N6	0.0144 (4)	0.0142 (4)	0.0158 (4)	0.0011 (3)	0.0008 (3)	0.0028 (3)
N7	0.0152 (4)	0.0157 (4)	0.0149 (4)	0.0020 (3)	0.0008 (3)	0.0023 (3)
N8	0.0151 (4)	0.0148 (4)	0.0145 (4)	0.0015 (3)	0.0011 (3)	0.0037 (3)
C1	0.0148 (4)	0.0198 (5)	0.0176 (5)	0.0026 (3)	0.0015 (4)	0.0057 (4)
C1A	0.0141 (4)	0.0143 (4)	0.0150 (4)	0.0017 (3)	0.0009 (3)	0.0042 (3)
C1B	0.0133 (4)	0.0133 (4)	0.0152 (4)	0.0017 (3)	0.0016 (3)	0.0040 (3)
C2	0.0152 (5)	0.0249 (5)	0.0208 (5)	0.0051 (4)	0.0035 (4)	0.0062 (4)
C3	0.0184 (5)	0.0225 (5)	0.0193 (5)	0.0054 (4)	0.0051 (4)	0.0032 (4)
C4	0.0174 (5)	0.0182 (5)	0.0161 (4)	0.0032 (4)	0.0026 (4)	0.0026 (4)
C4A	0.0136 (4)	0.0139 (4)	0.0157 (4)	0.0023 (3)	0.0018 (3)	0.0039 (3)
C4B	0.0139 (4)	0.0119 (4)	0.0148 (4)	0.0016 (3)	0.0012 (3)	0.0036 (3)
C5	0.0203 (5)	0.0172 (5)	0.0163 (4)	0.0030 (4)	−0.0007 (4)	0.0013 (4)
C5A	0.0154 (4)	0.0132 (4)	0.0157 (4)	0.0009 (3)	−0.0008 (3)	0.0028 (3)
C5B	0.0148 (4)	0.0130 (4)	0.0149 (4)	0.0012 (3)	−0.0001 (3)	0.0032 (3)
C6	0.0232 (5)	0.0194 (5)	0.0179 (5)	0.0010 (4)	−0.0046 (4)	−0.0017 (4)
C7	0.0179 (5)	0.0220 (5)	0.0224 (5)	−0.0002 (4)	−0.0048 (4)	0.0006 (4)
C8	0.0147 (4)	0.0194 (5)	0.0197 (5)	0.0011 (4)	−0.0013 (4)	0.0030 (4)
C8A	0.0146 (4)	0.0137 (4)	0.0149 (4)	0.0009 (3)	−0.0003 (3)	0.0025 (3)
C8B	0.0147 (4)	0.0132 (4)	0.0143 (4)	0.0011 (3)	−0.0004 (3)	0.0028 (3)
C9	0.0158 (5)	0.0205 (5)	0.0194 (5)	0.0023 (4)	0.0016 (4)	0.0064 (4)
C9A	0.0152 (4)	0.0153 (4)	0.0157 (4)	0.0025 (3)	0.0028 (3)	0.0040 (3)
C9B	0.0137 (4)	0.0136 (4)	0.0157 (4)	0.0017 (3)	0.0020 (3)	0.0035 (3)
C10	0.0167 (5)	0.0259 (5)	0.0230 (5)	0.0062 (4)	0.0048 (4)	0.0077 (4)
C11	0.0209 (5)	0.0261 (5)	0.0201 (5)	0.0088 (4)	0.0061 (4)	0.0046 (4)
C12	0.0199 (5)	0.0219 (5)	0.0169 (5)	0.0053 (4)	0.0024 (4)	0.0022 (4)
C12A	0.0150 (4)	0.0161 (4)	0.0167 (4)	0.0037 (3)	0.0024 (3)	0.0046 (3)
C12B	0.0142 (4)	0.0142 (4)	0.0151 (4)	0.0018 (3)	0.0016 (3)	0.0032 (3)
C13A	0.0157 (4)	0.0163 (4)	0.0153 (4)	0.0005 (3)	−0.0004 (3)	0.0029 (3)
C13B	0.0151 (4)	0.0149 (4)	0.0141 (4)	0.0013 (3)	0.0010 (3)	0.0030 (3)
C13	0.0191 (5)	0.0203 (5)	0.0174 (5)	0.0010 (4)	0.0002 (4)	0.0000 (4)
C14	0.0226 (5)	0.0264 (5)	0.0161 (5)	−0.0009 (4)	−0.0026 (4)	−0.0016 (4)
C15	0.0189 (5)	0.0282 (6)	0.0190 (5)	−0.0011 (4)	−0.0034 (4)	0.0008 (4)
C16	0.0162 (5)	0.0233 (5)	0.0184 (5)	0.0008 (4)	−0.0004 (4)	0.0028 (4)
C16A	0.0165 (4)	0.0163 (4)	0.0145 (4)	0.0003 (3)	0.0003 (3)	0.0027 (3)
C16B	0.0148 (4)	0.0144 (4)	0.0135 (4)	0.0004 (3)	0.0002 (3)	0.0033 (3)
Li2	0.0182 (9)	0.0231 (9)	0.0219 (9)	−0.0002 (7)	0.0001 (7)	0.0097 (7)
N11	0.0162 (4)	0.0171 (4)	0.0168 (4)	0.0002 (3)	0.0008 (3)	0.0039 (3)
N12	0.0167 (4)	0.0153 (4)	0.0161 (4)	0.0010 (3)	0.0005 (3)	0.0040 (3)
N13	0.0161 (4)	0.0144 (4)	0.0154 (4)	0.0014 (3)	0.0015 (3)	0.0032 (3)
N14	0.0158 (4)	0.0166 (4)	0.0169 (4)	0.0007 (3)	0.0012 (3)	0.0040 (3)
N15	0.0173 (4)	0.0176 (4)	0.0175 (4)	0.0008 (3)	0.0009 (3)	0.0051 (3)
N16	0.0166 (4)	0.0144 (4)	0.0157 (4)	0.0010 (3)	0.0005 (3)	0.0018 (3)
N17	0.0176 (4)	0.0146 (4)	0.0167 (4)	0.0012 (3)	0.0020 (3)	0.0031 (3)
N18	0.0171 (4)	0.0166 (4)	0.0172 (4)	0.0008 (3)	0.0015 (3)	0.0024 (3)
C31	0.0187 (5)	0.0185 (5)	0.0190 (5)	0.0037 (4)	−0.0008 (4)	−0.0005 (4)
C31A	0.0174 (5)	0.0160 (4)	0.0150 (4)	0.0032 (3)	0.0000 (3)	0.0014 (3)
C31B	0.0167 (4)	0.0150 (4)	0.0158 (4)	0.0018 (3)	0.0006 (3)	0.0020 (3)
C32	0.0233 (5)	0.0214 (5)	0.0190 (5)	0.0077 (4)	−0.0041 (4)	−0.0005 (4)
C33	0.0287 (6)	0.0214 (5)	0.0176 (5)	0.0074 (4)	−0.0015 (4)	0.0037 (4)
C34	0.0242 (5)	0.0200 (5)	0.0175 (5)	0.0029 (4)	0.0006 (4)	0.0044 (4)
C34A	0.0182 (5)	0.0159 (4)	0.0156 (4)	0.0019 (3)	−0.0002 (3)	0.0024 (3)
C34B	0.0168 (4)	0.0153 (4)	0.0159 (4)	0.0015 (3)	0.0001 (3)	0.0029 (3)
C35	0.0227 (5)	0.0220 (5)	0.0184 (5)	−0.0024 (4)	0.0016 (4)	0.0058 (4)
C35A	0.0170 (4)	0.0162 (4)	0.0166 (4)	−0.0009 (3)	0.0011 (4)	0.0027 (3)
C35B	0.0166 (4)	0.0156 (4)	0.0160 (4)	−0.0001 (3)	0.0010 (3)	0.0034 (3)
C36	0.0234 (5)	0.0269 (6)	0.0206 (5)	−0.0047 (4)	0.0052 (4)	0.0048 (4)
C37	0.0179 (5)	0.0243 (5)	0.0227 (5)	−0.0013 (4)	0.0042 (4)	0.0010 (4)
C38	0.0173 (5)	0.0182 (5)	0.0209 (5)	−0.0003 (4)	0.0010 (4)	0.0007 (4)
C38A	0.0165 (4)	0.0149 (4)	0.0161 (4)	−0.0004 (3)	0.0013 (3)	0.0016 (3)
C38B	0.0159 (4)	0.0143 (4)	0.0155 (4)	−0.0001 (3)	0.0009 (3)	0.0013 (3)
C39	0.0184 (5)	0.0214 (5)	0.0227 (5)	0.0022 (4)	−0.0002 (4)	0.0068 (4)
C39A	0.0179 (5)	0.0156 (4)	0.0163 (4)	0.0022 (3)	0.0000 (3)	0.0034 (3)
C39B	0.0172 (4)	0.0133 (4)	0.0148 (4)	0.0022 (3)	0.0004 (3)	0.0020 (3)
C40	0.0218 (5)	0.0257 (5)	0.0276 (6)	0.0045 (4)	−0.0025 (4)	0.0104 (4)
C41	0.0250 (5)	0.0231 (5)	0.0263 (5)	0.0038 (4)	−0.0011 (4)	0.0111 (4)
C42	0.0222 (5)	0.0193 (5)	0.0216 (5)	0.0014 (4)	0.0002 (4)	0.0073 (4)
C42A	0.0187 (5)	0.0151 (4)	0.0172 (4)	0.0022 (3)	0.0013 (4)	0.0032 (3)
C42B	0.0173 (4)	0.0137 (4)	0.0143 (4)	0.0012 (3)	0.0010 (3)	0.0023 (3)
C43	0.0212 (5)	0.0215 (5)	0.0220 (5)	−0.0001 (4)	0.0046 (4)	0.0065 (4)
C43A	0.0174 (5)	0.0165 (4)	0.0184 (5)	0.0000 (3)	0.0035 (4)	0.0023 (4)
C43B	0.0163 (4)	0.0144 (4)	0.0170 (4)	0.0010 (3)	0.0026 (3)	0.0022 (3)
C44	0.0223 (5)	0.0258 (6)	0.0284 (6)	−0.0025 (4)	0.0064 (4)	0.0091 (4)
C45	0.0172 (5)	0.0292 (6)	0.0309 (6)	−0.0019 (4)	0.0051 (4)	0.0078 (5)
C46	0.0174 (5)	0.0244 (5)	0.0247 (5)	0.0003 (4)	0.0021 (4)	0.0062 (4)
C46A	0.0168 (5)	0.0169 (4)	0.0188 (5)	0.0000 (3)	0.0022 (4)	0.0031 (4)
C46B	0.0163 (4)	0.0152 (4)	0.0175 (4)	0.0004 (3)	0.0023 (4)	0.0021 (3)
Li3	0.0274 (10)	0.0223 (9)	0.0244 (10)	0.0009 (8)	0.0030 (8)	0.0071 (7)
O4	0.0316 (4)	0.0142 (4)	0.0216 (4)	0.0037 (3)	0.0062 (3)	0.0025 (3)
O5	0.0347 (5)	0.0195 (4)	0.0205 (4)	−0.0014 (3)	0.0062 (3)	0.0064 (3)
O22	0.0246 (4)	0.0204 (4)	0.0260 (4)	0.0016 (3)	0.0028 (3)	0.0062 (3)
C21	0.0387 (8)	0.0323 (7)	0.0382 (7)	0.0059 (6)	−0.0031 (6)	0.0153 (6)
C22	0.0270 (5)	0.0168 (5)	0.0222 (5)	0.0029 (4)	0.0023 (4)	0.0023 (4)
C23	0.0281 (6)	0.0296 (6)	0.0359 (7)	−0.0028 (5)	0.0059 (5)	0.0076 (5)
Li4	0.0279 (10)	0.0240 (10)	0.0249 (10)	0.0024 (8)	0.0015 (8)	0.0044 (8)
O6	0.0272 (4)	0.0212 (4)	0.0192 (4)	0.0034 (3)	0.0018 (3)	0.0046 (3)
O25	0.0297 (4)	0.0202 (4)	0.0197 (4)	0.0038 (3)	0.0047 (3)	0.0032 (3)
O28	0.0360 (5)	0.0314 (5)	0.0421 (5)	−0.0087 (4)	−0.0126 (4)	0.0141 (4)
C24	0.0379 (7)	0.0383 (7)	0.0278 (6)	0.0165 (6)	0.0041 (5)	0.0056 (5)
C25	0.0315 (6)	0.0155 (5)	0.0206 (5)	0.0032 (4)	0.0060 (4)	0.0056 (4)
C26	0.0385 (7)	0.0198 (5)	0.0203 (5)	0.0027 (5)	0.0031 (5)	0.0020 (4)
C27	0.0462 (8)	0.0285 (7)	0.0330 (7)	−0.0041 (6)	−0.0089 (6)	0.0078 (5)
C28	0.0291 (6)	0.0295 (6)	0.0299 (6)	0.0018 (5)	−0.0028 (5)	0.0123 (5)
C29	0.0453 (10)	0.137 (2)	0.0430 (10)	0.0386 (12)	0.0121 (8)	0.0323 (12)

Geometric parameters (Å, º) top

Li1—N1	1.994 (2)	C31—C31A	1.3920 (14)
Li1—N2	1.991 (2)	C31—C32	1.3946 (16)
Li1—N2ⁱ	2.713 (2)	C31—H31	0.975 (14)
Li1—N3	1.973 (2)	C31A—C34A	1.4008 (15)
Li1—N4	1.969 (2)	C31A—C31B	1.4661 (14)
Li1—Li1ⁱ	3.010 (4)	C32—C33	1.3971 (17)
N1—C4B	1.3595 (12)	C32—H32	0.977 (15)
N1—C1B	1.3705 (12)	C33—C34	1.3950 (16)
N2—C5B	1.3658 (13)	C33—H33	0.979 (16)
N2—C8B	1.3670 (12)	C34—C34A	1.3897 (14)
N2—Li1ⁱ	2.713 (2)	C34—H34	0.932 (16)
N3—C9B	1.3611 (12)	C34A—C34B	1.4687 (14)
N3—C12B	1.3625 (13)	C35—C36	1.3913 (16)
N4—C13B	1.3630 (12)	C35—C35A	1.3920 (14)
N4—C16B	1.3644 (13)	C35—H35	0.975 (16)
N5—C5B	1.3358 (13)	C35A—C38A	1.4027 (14)
N5—C4B	1.3434 (12)	C35A—C35B	1.4641 (14)
N6—C8B	1.3277 (13)	C36—C37	1.4011 (17)
N6—C9B	1.3383 (13)	C36—H36	0.991 (17)
N7—C12B	1.3443 (13)	C37—C38	1.3909 (16)
N7—C13B	1.3511 (13)	C37—H37	0.975 (15)
N8—C1B	1.3323 (13)	C38—C38A	1.3900 (14)
N8—C16B	1.3386 (13)	C38—H38	0.960 (14)
C1—C1A	1.3916 (14)	C38A—C38B	1.4644 (14)
C1—C2	1.3935 (15)	C39—C40	1.3905 (15)
C1—H1	0.979 (15)	C39—C39A	1.3932 (14)
C1A—C4A	1.4036 (13)	C39—H39	0.957 (16)
C1A—C1B	1.4649 (14)	C39A—C42A	1.4055 (14)
C2—C3	1.4039 (15)	C39A—C39B	1.4548 (14)
C2—H2	0.989 (15)	C40—C41	1.4048 (17)
C3—C4	1.3907 (15)	C40—H40	0.990 (16)
C3—H3	1.004 (15)	C41—C42	1.3909 (16)
C4—C4A	1.3925 (14)	C41—H41	0.974 (16)
C4—H4	0.956 (15)	C42—C42A	1.3995 (14)
C4A—C4B	1.4622 (13)	C42—H42	0.944 (15)
C5—C5A	1.3933 (14)	C42A—C42B	1.4672 (14)
C5—C6	1.3943 (15)	C43—C44	1.3909 (16)
C5—H5	0.944 (16)	C43—C43A	1.3974 (15)
C5A—C8A	1.3985 (14)	C43—H43	0.968 (15)
C5A—C5B	1.4684 (13)	C43A—C46A	1.4050 (15)
C6—C7	1.4033 (16)	C43A—C43B	1.4713 (14)
C6—H6	0.970 (16)	C44—C45	1.4014 (18)
C7—C8	1.3882 (15)	C44—H44	0.959 (16)
C7—H7	0.968 (16)	C45—C46	1.3909 (16)
C8—C8A	1.3890 (14)	C45—H45	0.965 (17)
C8—H8	0.960 (15)	C46—C46A	1.3929 (15)
C8A—C8B	1.4609 (13)	C46—H46	0.964 (16)
C9—C10	1.3889 (15)	C46A—C46B	1.4589 (14)
C9—C9A	1.3916 (14)	Li3—O4	1.863 (2)
C9—H9	0.958 (15)	Li3—O5	1.890 (2)
C9A—C12A	1.4017 (14)	Li3—O22	1.998 (2)
C9A—C9B	1.4575 (14)	Li3—O22ⁱⁱ	2.002 (2)
C10—C11	1.4008 (16)	Li3—Li3ⁱⁱ	2.861 (4)
C10—H10	0.988 (16)	O4—H4C	0.900 (18)
C11—C12	1.3941 (15)	O4—H4D	0.84 (2)
C11—H11	0.983 (16)	O5—H5C	0.843 (19)
C12—C12A	1.3940 (14)	O5—H5D	0.89 (2)
C12—H12	0.979 (15)	O22—C22	1.2247 (14)
C12A—C12B	1.4766 (14)	C21—C22	1.4935 (18)
C13A—C13	1.3941 (14)	C21—H21A	0.95 (2)
C13A—C16A	1.4040 (14)	C21—H21B	0.99 (2)
C13A—C13B	1.4705 (14)	C21—H21C	0.92 (3)
C13—C14	1.3892 (15)	C22—C23	1.4906 (17)
C13—H13	0.983 (16)	C23—H23A	0.93 (3)
C14—C15	1.4036 (17)	C23—H23B	0.95 (2)
C14—H14	0.985 (15)	C23—H23C	0.94 (3)
C15—C16	1.3877 (15)	Li4—O6	1.880 (2)
C15—H15	0.984 (15)	Li4—O25ⁱⁱⁱ	1.981 (2)
C16—C16A	1.3927 (14)	Li4—O25	1.986 (2)
C16—H16	0.992 (16)	Li4—O28	1.895 (2)
C16A—C16B	1.4590 (13)	Li4—Li4ⁱⁱⁱ	2.906 (4)
Li2—N11	1.954 (2)	O6—H6C	0.90 (2)
Li2—N12	1.962 (2)	O6—H6D	0.95 (2)
Li2—N13	1.989 (2)	O25—C25	1.2282 (13)
Li2—N14	1.967 (2)	O28—C28	1.2113 (16)
N11—C34B	1.3575 (13)	C24—C25	1.4917 (18)
N11—C31B	1.3645 (13)	C24—H24A	0.970 (18)
N12—C35B	1.3608 (13)	C24—H24B	0.94 (3)
N12—C38B	1.3647 (13)	C24—H24C	0.96 (2)
N13—C39B	1.3663 (13)	C25—C26	1.4860 (17)
N13—C42B	1.3700 (13)	C26—H26A	0.981 (17)
N14—C46B	1.3630 (13)	C26—H26B	0.965 (19)
N14—C43B	1.3632 (13)	C26—H26C	1.022 (18)
N15—C34B	1.3415 (13)	C27—C28	1.485 (2)
N15—C35B	1.3425 (13)	C27—H27A	1.02 (2)
N16—C38B	1.3305 (13)	C27—H27B	0.98 (2)
N16—C39B	1.3357 (13)	C27—H27C	0.95 (2)
N17—C42B	1.3428 (13)	C28—C29	1.491 (2)
N17—C43B	1.3443 (13)	C29—H29A	0.9800
N18—C31B	1.3309 (13)	C29—H29B	0.9800
N18—C46B	1.3394 (13)	C29—H29C	0.9800

N4—Li1—N3	88.09 (8)	C31—C32—H32	117.4 (9)
N4—Li1—N2	165.57 (11)	C33—C32—H32	121.1 (9)
N3—Li1—N2	90.41 (8)	C34—C33—C32	121.14 (10)
N4—Li1—N1	90.02 (8)	C34—C33—H33	117.9 (9)
N3—Li1—N1	162.35 (11)	C32—C33—H33	120.9 (9)
N2—Li1—N1	87.07 (8)	C34A—C34—C33	117.49 (11)
N4—Li1—N2ⁱ	92.32 (7)	C34A—C34—H34	124.8 (10)
N3—Li1—N2ⁱ	100.24 (8)	C33—C34—H34	117.7 (10)
N2—Li1—N2ⁱ	102.07 (8)	C34—C34A—C31A	121.33 (10)
N1—Li1—N2ⁱ	97.38 (8)	C34—C34A—C34B	132.89 (10)
N4—Li1—Li1ⁱ	132.60 (12)	C31A—C34A—C34B	105.72 (9)
N3—Li1—Li1ⁱ	99.49 (10)	N15—C34B—N11	127.62 (9)
N2—Li1—Li1ⁱ	61.78 (7)	N15—C34B—C34A	122.04 (9)
N1—Li1—Li1ⁱ	94.69 (10)	N11—C34B—C34A	110.32 (9)
N2ⁱ—Li1—Li1ⁱ	40.29 (5)	C36—C35—C35A	117.60 (10)
C4B—N1—C1B	107.52 (8)	C36—C35—H35	120.1 (9)
C4B—N1—Li1	127.31 (8)	C35A—C35—H35	122.3 (9)
C1B—N1—Li1	124.66 (8)	C35—C35A—C38A	120.94 (10)
C5B—N2—C8B	107.34 (8)	C35—C35A—C35B	133.03 (10)
C5B—N2—Li1	128.04 (9)	C38A—C35A—C35B	105.86 (9)
C8B—N2—Li1	124.52 (8)	N15—C35B—N12	127.52 (9)
C5B—N2—Li1ⁱ	97.06 (7)	N15—C35B—C35A	122.04 (9)
C8B—N2—Li1ⁱ	100.52 (7)	N12—C35B—C35A	110.41 (9)
Li1—N2—Li1ⁱ	77.93 (8)	C35—C36—C37	121.41 (10)
C9B—N3—C12B	107.78 (8)	C35—C36—H36	119.8 (10)
C9B—N3—Li1	124.61 (9)	C37—C36—H36	118.8 (10)
C12B—N3—Li1	127.01 (9)	C38—C37—C36	120.96 (10)
C13B—N4—C16B	108.13 (8)	C38—C37—H37	118.2 (9)
C13B—N4—Li1	126.56 (9)	C36—C37—H37	120.8 (9)
C16B—N4—Li1	124.68 (8)	C38A—C38—C37	117.69 (10)
C5B—N5—C4B	122.67 (9)	C38A—C38—H38	119.9 (9)
C8B—N6—C9B	123.06 (9)	C37—C38—H38	122.4 (9)
C12B—N7—C13B	122.62 (9)	C38—C38A—C35A	121.37 (10)
C1B—N8—C16B	123.02 (9)	C38—C38A—C38B	132.77 (10)
C1A—C1—C2	117.50 (10)	C35A—C38A—C38B	105.74 (9)
C1A—C1—H1	121.0 (9)	N16—C38B—N12	127.81 (9)
C2—C1—H1	121.5 (9)	N16—C38B—C38A	121.77 (9)
C1—C1A—C4A	120.91 (9)	N12—C38B—C38A	110.35 (9)
C1—C1A—C1B	133.08 (9)	C40—C39—C39A	117.65 (10)
C4A—C1A—C1B	106.00 (8)	C40—C39—H39	120.8 (10)
N8—C1B—N1	127.57 (9)	C39A—C39—H39	121.5 (9)
N8—C1B—C1A	122.35 (9)	C39—C39A—C42A	121.84 (9)
N1—C1B—C1A	110.06 (8)	C39—C39A—C39B	131.42 (10)
C1—C2—C3	121.52 (10)	C42A—C39A—C39B	106.73 (9)
C1—C2—H2	120.1 (9)	N16—C39B—N13	128.45 (9)
C3—C2—H2	118.3 (9)	N16—C39B—C39A	121.55 (9)
C4—C3—C2	120.97 (10)	N13—C39B—C39A	109.92 (9)
C4—C3—H3	118.3 (9)	C39—C40—C41	120.93 (11)
C2—C3—H3	120.7 (9)	C39—C40—H40	119.4 (9)
C3—C4—C4A	117.50 (10)	C41—C40—H40	119.7 (9)
C3—C4—H4	120.1 (9)	C42—C41—C40	121.39 (10)
C4A—C4—H4	122.4 (9)	C42—C41—H41	118.8 (10)
C4—C4A—C1A	121.59 (9)	C40—C41—H41	119.9 (10)
C4—C4A—C4B	132.75 (9)	C41—C42—C42A	118.01 (10)
C1A—C4A—C4B	105.65 (8)	C41—C42—H42	119.7 (9)
N5—C4B—N1	127.16 (9)	C42A—C42—H42	122.3 (9)
N5—C4B—C4A	121.99 (9)	C42—C42A—C39A	120.17 (10)
N1—C4B—C4A	110.76 (8)	C42—C42A—C42B	134.44 (10)
C5A—C5—C6	117.54 (10)	C39A—C42A—C42B	105.35 (9)
C5A—C5—H5	122.3 (9)	N17—C42B—N13	126.26 (9)
C6—C5—H5	120.1 (9)	N17—C42B—C42A	123.67 (9)
C5—C5A—C8A	120.81 (9)	N13—C42B—C42A	110.06 (9)
C5—C5A—C5B	133.88 (9)	C44—C43—C43A	117.85 (11)
C8A—C5A—C5B	105.31 (8)	C44—C43—H43	119.6 (9)
N5—C5B—N2	126.69 (9)	C43A—C43—H43	122.6 (9)
N5—C5B—C5A	122.64 (9)	C43—C43A—C46A	120.45 (10)
N2—C5B—C5A	110.60 (8)	C43—C43A—C43B	133.98 (10)
C5—C6—C7	121.22 (10)	C46A—C43A—C43B	105.45 (9)
C5—C6—H6	119.1 (9)	N17—C43B—N14	126.87 (9)
C7—C6—H6	119.7 (9)	N17—C43B—C43A	123.03 (9)
C8—C7—C6	121.18 (10)	N14—C43B—C43A	110.01 (9)
C8—C7—H7	119.0 (10)	C43—C44—C45	121.34 (11)
C6—C7—H7	119.8 (10)	C43—C44—H44	118.6 (9)
C7—C8—C8A	117.42 (10)	C45—C44—H44	120.0 (9)
C7—C8—H8	122.9 (9)	C46—C45—C44	121.18 (11)
C8A—C8—H8	119.6 (9)	C46—C45—H45	121.0 (10)
C8—C8A—C5A	121.83 (9)	C44—C45—H45	117.8 (10)
C8—C8A—C8B	131.65 (9)	C45—C46—C46A	117.47 (11)
C5A—C8A—C8B	106.52 (8)	C45—C46—H46	121.1 (10)
N6—C8B—N2	128.22 (9)	C46A—C46—H46	121.4 (9)
N6—C8B—C8A	121.58 (9)	C46—C46A—C43A	121.69 (10)
N2—C8B—C8A	110.16 (8)	C46—C46A—C46B	131.91 (10)
C10—C9—C9A	117.40 (10)	C43A—C46A—C46B	106.34 (9)
C10—C9—H9	122.0 (9)	N18—C46B—N14	128.63 (9)
C9A—C9—H9	120.6 (9)	N18—C46B—C46A	121.29 (9)
C9—C9A—C12A	122.23 (9)	N14—C46B—C46A	110.07 (9)
C9—C9A—C9B	131.37 (9)	O4—Li3—O5	118.14 (11)
C12A—C9A—C9B	106.39 (9)	O4—Li3—O22	117.03 (11)
N6—C9B—N3	128.47 (9)	O5—Li3—O22	106.19 (11)
N6—C9B—C9A	121.10 (9)	O4—Li3—O22ⁱⁱ	120.10 (12)
N3—C9B—C9A	110.42 (8)	O5—Li3—O22ⁱⁱ	102.06 (10)
C9—C10—C11	120.90 (10)	O22—Li3—O22ⁱⁱ	88.66 (9)
C9—C10—H10	119.9 (9)	O4—Li3—Li3ⁱⁱ	131.94 (14)
C11—C10—H10	119.1 (9)	O5—Li3—Li3ⁱⁱ	109.92 (12)
C12—C11—C10	121.48 (10)	O22—Li3—Li3ⁱⁱ	44.39 (6)
C12—C11—H11	116.5 (9)	O22ⁱⁱ—Li3—Li3ⁱⁱ	44.27 (6)
C10—C11—H11	122.0 (9)	Li3—O4—H4C	118.3 (11)
C12A—C12—C11	117.94 (10)	Li3—O4—H4D	131.5 (13)
C12A—C12—H12	122.2 (9)	H4C—O4—H4D	106.2 (17)
C11—C12—H12	119.9 (9)	Li3—O5—H5C	131.3 (12)
C12—C12A—C9A	120.04 (9)	Li3—O5—H5D	116.7 (12)
C12—C12A—C12B	134.76 (10)	H5C—O5—H5D	111.7 (17)
C9A—C12A—C12B	105.19 (8)	C22—O22—Li3	135.31 (10)
N7—C12B—N3	126.46 (9)	C22—O22—Li3ⁱⁱ	132.94 (10)
N7—C12B—C12A	123.34 (9)	Li3—O22—Li3ⁱⁱ	91.34 (9)
N3—C12B—C12A	110.19 (8)	C22—C21—H21A	111.6 (14)
C13—C13A—C16A	120.46 (9)	C22—C21—H21B	112.4 (14)
C13—C13A—C13B	134.13 (10)	H21A—C21—H21B	104.1 (19)
C16A—C13A—C13B	105.40 (8)	C22—C21—H21C	109.9 (15)
N7—C13B—N4	126.78 (9)	H21A—C21—H21C	112 (2)
N7—C13B—C13A	123.11 (9)	H21B—C21—H21C	107 (2)
N4—C13B—C13A	110.06 (8)	O22—C22—C23	121.09 (11)
C14—C13—C13A	117.93 (10)	O22—C22—C21	120.91 (11)
C14—C13—H13	119.8 (9)	C23—C22—C21	118.00 (12)
C13A—C13—H13	122.3 (9)	C22—C23—H23A	110.2 (16)
C13—C14—C15	121.34 (10)	C22—C23—H23B	110.1 (13)
C13—C14—H14	119.1 (9)	H23A—C23—H23B	106.0 (19)
C15—C14—H14	119.6 (9)	C22—C23—H23C	110.2 (15)
C16—C15—C14	121.01 (10)	H23A—C23—H23C	112 (2)
C16—C15—H15	118.3 (9)	H23B—C23—H23C	108 (2)
C14—C15—H15	120.7 (9)	O6—Li4—O28	108.95 (11)
C15—C16—C16A	117.60 (10)	O6—Li4—O25ⁱⁱⁱ	107.26 (11)
C15—C16—H16	121.4 (9)	O28—Li4—O25ⁱⁱⁱ	126.10 (12)
C16A—C16—H16	121.0 (9)	O6—Li4—O25	112.59 (11)
C16—C16A—C13A	121.63 (9)	O28—Li4—O25	114.38 (11)
C16—C16A—C16B	131.91 (10)	O25ⁱⁱⁱ—Li4—O25	85.77 (9)
C13A—C16A—C16B	106.46 (9)	O6—Li4—Li4ⁱⁱⁱ	117.69 (13)
N8—C16B—N4	128.59 (9)	O28—Li4—Li4ⁱⁱⁱ	133.13 (14)
N8—C16B—C16A	121.49 (9)	O25ⁱⁱⁱ—Li4—Li4ⁱⁱⁱ	42.95 (6)
N4—C16B—C16A	109.92 (8)	O25—Li4—Li4ⁱⁱⁱ	42.82 (6)
N11—Li2—N12	89.76 (8)	Li4—O6—H6C	138.5 (12)
N11—Li2—N14	91.02 (8)	Li4—O6—H6D	112.1 (12)
N12—Li2—N14	174.33 (12)	H6C—O6—H6D	109.3 (17)
N11—Li2—N13	175.14 (12)	C25—O25—Li4ⁱⁱⁱ	130.07 (10)
N12—Li2—N13	90.40 (8)	C25—O25—Li4	135.46 (10)
N14—Li2—N13	88.35 (8)	Li4ⁱⁱⁱ—O25—Li4	94.23 (9)
C34B—N11—C31B	107.92 (9)	C28—O28—Li4	165.25 (12)
C34B—N11—Li2	126.43 (9)	C25—C24—H24A	111.2 (11)
C31B—N11—Li2	125.52 (9)	C25—C24—H24B	109.3 (18)
C35B—N12—C38B	107.65 (9)	H24A—C24—H24B	115 (2)
C35B—N12—Li2	125.76 (9)	C25—C24—H24C	108.5 (12)
C38B—N12—Li2	125.06 (9)	H24A—C24—H24C	105.5 (16)
C39B—N13—C42B	107.94 (8)	H24B—C24—H24C	107 (2)
C39B—N13—Li2	123.56 (9)	O25—C25—C26	121.12 (11)
C42B—N13—Li2	126.63 (9)	O25—C25—C24	120.34 (11)
C46B—N14—C43B	108.13 (9)	C26—C25—C24	118.52 (11)
C46B—N14—Li2	124.17 (9)	C25—C26—H26A	109.9 (10)
C43B—N14—Li2	127.65 (9)	C25—C26—H26B	108.7 (11)
C34B—N15—C35B	122.13 (9)	H26A—C26—H26B	109.6 (15)
C38B—N16—C39B	123.04 (9)	C25—C26—H26C	110.3 (10)
C42B—N17—C43B	123.10 (9)	H26A—C26—H26C	111.3 (14)
C31B—N18—C46B	122.93 (9)	H26B—C26—H26C	107.0 (15)
C31A—C31—C32	117.28 (10)	C28—C27—H27A	108.5 (13)
C31A—C31—H31	120.5 (8)	C28—C27—H27B	109.1 (12)
C32—C31—H31	122.2 (8)	H27A—C27—H27B	110.8 (17)
C31—C31A—C34A	121.30 (10)	C28—C27—H27C	113.2 (13)
C31—C31A—C31B	132.74 (10)	H27A—C27—H27C	111.7 (18)
C34A—C31A—C31B	105.93 (9)	H27B—C27—H27C	103.5 (17)
N18—C31B—N11	127.48 (9)	O28—C28—C27	122.08 (14)
N18—C31B—C31A	122.41 (9)	O28—C28—C29	120.92 (15)
N11—C31B—C31A	110.10 (9)	C27—C28—C29	117.00 (14)
C31—C32—C33	121.46 (10)

N4—Li1—N1—C4B	177.12 (9)	C16—C16A—C16B—N4	179.34 (11)
N3—Li1—N1—C4B	93.3 (4)	C13A—C16A—C16B—N4	−1.36 (11)
N2—Li1—N1—C4B	11.26 (13)	N12—Li2—N11—C34B	−4.63 (13)
N2ⁱ—Li1—N1—C4B	−90.54 (10)	N14—Li2—N11—C34B	−179.01 (9)
Li1ⁱ—Li1—N1—C4B	−50.10 (13)	N12—Li2—N11—C31B	179.91 (9)
N4—Li1—N1—C1B	−12.13 (12)	N14—Li2—N11—C31B	5.52 (13)
N3—Li1—N1—C1B	−95.9 (4)	N11—Li2—N12—C35B	8.35 (13)
N2—Li1—N1—C1B	−177.99 (8)	N13—Li2—N12—C35B	−176.50 (9)
N2ⁱ—Li1—N1—C1B	80.21 (10)	N11—Li2—N12—C38B	172.48 (9)
Li1ⁱ—Li1—N1—C1B	120.65 (10)	N13—Li2—N12—C38B	−12.38 (13)
N4—Li1—N2—C5B	−86.0 (4)	N12—Li2—N13—C39B	12.47 (12)
N3—Li1—N2—C5B	−169.89 (9)	N14—Li2—N13—C39B	−173.06 (8)
N1—Li1—N2—C5B	−7.37 (13)	N12—Li2—N13—C42B	174.95 (9)
N2ⁱ—Li1—N2—C5B	89.55 (10)	N14—Li2—N13—C42B	−10.59 (13)
Li1ⁱ—Li1—N2—C5B	89.55 (11)	N11—Li2—N14—C46B	−3.78 (13)
N4—Li1—N2—C8B	89.9 (4)	N13—Li2—N14—C46B	−178.96 (9)
N3—Li1—N2—C8B	6.00 (12)	N11—Li2—N14—C43B	179.10 (9)
N1—Li1—N2—C8B	168.52 (8)	N13—Li2—N14—C43B	3.91 (13)
N2ⁱ—Li1—N2—C8B	−94.56 (10)	C32—C31—C31A—C34A	−0.10 (15)
Li1ⁱ—Li1—N2—C8B	−94.56 (10)	C32—C31—C31A—C31B	177.40 (10)
N4—Li1—N2—Li1ⁱ	−175.5 (5)	C46B—N18—C31B—N11	1.16 (16)
N3—Li1—N2—Li1ⁱ	100.56 (8)	C46B—N18—C31B—C31A	−179.77 (9)
N1—Li1—N2—Li1ⁱ	−96.92 (8)	C34B—N11—C31B—N18	178.55 (10)
N2ⁱ—Li1—N2—Li1ⁱ	0.0	Li2—N11—C31B—N18	−5.29 (17)
N4—Li1—N3—C9B	−174.79 (8)	C34B—N11—C31B—C31A	−0.62 (11)
N2—Li1—N3—C9B	−9.15 (12)	Li2—N11—C31B—C31A	175.54 (10)
N1—Li1—N3—C9B	−90.7 (4)	C31—C31A—C31B—N18	3.42 (18)
N2ⁱ—Li1—N3—C9B	93.20 (10)	C34A—C31A—C31B—N18	−178.80 (9)
Li1ⁱ—Li1—N3—C9B	52.28 (13)	C31—C31A—C31B—N11	−177.36 (11)
N4—Li1—N3—C12B	15.15 (13)	C34A—C31A—C31B—N11	0.42 (11)
N2—Li1—N3—C12B	−179.20 (8)	C31A—C31—C32—C33	−0.38 (15)
N1—Li1—N3—C12B	99.2 (4)	C31—C32—C33—C34	0.47 (17)
N2ⁱ—Li1—N3—C12B	−76.86 (11)	C32—C33—C34—C34A	−0.06 (16)
Li1ⁱ—Li1—N3—C12B	−117.78 (10)	C33—C34—C34A—C31A	−0.42 (16)
N3—Li1—N4—C13B	−16.05 (13)	C33—C34—C34A—C34B	−177.16 (11)
N2—Li1—N4—C13B	−100.3 (4)	C31—C31A—C34A—C34	0.51 (16)
N1—Li1—N4—C13B	−178.49 (9)	C31B—C31A—C34A—C34	−177.58 (9)
N2ⁱ—Li1—N4—C13B	84.12 (10)	C31—C31A—C34A—C34B	178.03 (9)
Li1ⁱ—Li1—N4—C13B	85.10 (17)	C31B—C31A—C34A—C34B	−0.06 (11)
N3—Li1—N4—C16B	174.20 (8)	C35B—N15—C34B—N11	−2.95 (17)
N2—Li1—N4—C16B	90.0 (4)	C35B—N15—C34B—C34A	175.41 (9)
N1—Li1—N4—C16B	11.75 (12)	C31B—N11—C34B—N15	179.10 (10)
N2ⁱ—Li1—N4—C16B	−85.63 (10)	Li2—N11—C34B—N15	2.98 (17)
Li1ⁱ—Li1—N4—C16B	−84.65 (17)	C31B—N11—C34B—C34A	0.58 (11)
C2—C1—C1A—C4A	−1.21 (15)	Li2—N11—C34B—C34A	−175.54 (10)
C2—C1—C1A—C1B	177.32 (10)	C34—C34A—C34B—N15	−1.83 (18)
C16B—N8—C1B—N1	−0.38 (16)	C31A—C34A—C34B—N15	−178.93 (9)
C16B—N8—C1B—C1A	−178.54 (9)	C34—C34A—C34B—N11	176.79 (11)
C4B—N1—C1B—N8	−178.74 (9)	C31A—C34A—C34B—N11	−0.32 (11)
Li1—N1—C1B—N8	8.96 (16)	C36—C35—C35A—C38A	1.42 (16)
C4B—N1—C1B—C1A	−0.40 (11)	C36—C35—C35A—C35B	175.93 (11)
Li1—N1—C1B—C1A	−172.70 (9)	C34B—N15—C35B—N12	7.47 (17)
C1—C1A—C1B—N8	−0.24 (17)	C34B—N15—C35B—C35A	−170.22 (9)
C4A—C1A—C1B—N8	178.45 (9)	C38B—N12—C35B—N15	−177.81 (10)
C1—C1A—C1B—N1	−178.68 (10)	Li2—N12—C35B—N15	−11.40 (17)
C4A—C1A—C1B—N1	0.01 (11)	C38B—N12—C35B—C35A	0.10 (11)
C1A—C1—C2—C3	1.35 (16)	Li2—N12—C35B—C35A	166.51 (10)
C1—C2—C3—C4	−0.30 (17)	C35—C35A—C35B—N15	2.73 (18)
C2—C3—C4—C4A	−0.88 (16)	C38A—C35A—C35B—N15	177.83 (9)
C3—C4—C4A—C1A	1.01 (15)	C35—C35A—C35B—N12	−175.32 (11)
C3—C4—C4A—C4B	−177.94 (10)	C38A—C35A—C35B—N12	−0.22 (11)
C1—C1A—C4A—C4	0.04 (15)	C35A—C35—C36—C37	−0.88 (17)
C1B—C1A—C4A—C4	−178.84 (9)	C35—C36—C37—C38	−0.80 (18)
C1—C1A—C4A—C4B	179.24 (9)	C36—C37—C38—C38A	1.89 (16)
C1B—C1A—C4A—C4B	0.35 (10)	C37—C38—C38A—C35A	−1.35 (15)
C5B—N5—C4B—N1	1.79 (15)	C37—C38—C38A—C38B	−176.59 (11)
C5B—N5—C4B—C4A	177.82 (9)	C35—C35A—C38A—C38	−0.32 (16)
C1B—N1—C4B—N5	177.03 (9)	C35B—C35A—C38A—C38	−176.15 (9)
Li1—N1—C4B—N5	−10.93 (16)	C35—C35A—C38A—C38B	176.06 (9)
C1B—N1—C4B—C4A	0.64 (11)	C35B—C35A—C38A—C38B	0.23 (11)
Li1—N1—C4B—C4A	172.67 (9)	C39B—N16—C38B—N12	−3.43 (16)
C4—C4A—C4B—N5	1.83 (17)	C39B—N16—C38B—C38A	173.08 (9)
C1A—C4A—C4B—N5	−177.24 (9)	C35B—N12—C38B—N16	176.89 (10)
C4—C4A—C4B—N1	178.44 (10)	Li2—N12—C38B—N16	10.36 (17)
C1A—C4A—C4B—N1	−0.63 (11)	C35B—N12—C38B—C38A	0.05 (11)
C6—C5—C5A—C8A	0.26 (15)	Li2—N12—C38B—C38A	−166.48 (10)
C6—C5—C5A—C5B	−179.86 (11)	C38—C38A—C38B—N16	−1.46 (17)
C4B—N5—C5B—N2	2.79 (15)	C35A—C38A—C38B—N16	−177.24 (9)
C4B—N5—C5B—C5A	−173.95 (9)	C38—C38A—C38B—N12	175.60 (11)
C8B—N2—C5B—N5	−174.24 (9)	C35A—C38A—C38B—N12	−0.18 (11)
Li1—N2—C5B—N5	2.21 (16)	C40—C39—C39A—C42A	−0.15 (16)
Li1ⁱ—N2—C5B—N5	82.38 (11)	C40—C39—C39A—C39B	178.26 (11)
C8B—N2—C5B—C5A	2.82 (11)	C38B—N16—C39B—N13	3.88 (16)
Li1—N2—C5B—C5A	179.27 (10)	C38B—N16—C39B—C39A	−172.50 (9)
Li1ⁱ—N2—C5B—C5A	−100.56 (8)	C42B—N13—C39B—N16	−176.16 (10)
C5—C5A—C5B—N5	−4.44 (18)	Li2—N13—C39B—N16	−10.87 (16)
C8A—C5A—C5B—N5	175.45 (9)	C42B—N13—C39B—C39A	0.57 (11)
C5—C5A—C5B—N2	178.36 (11)	Li2—N13—C39B—C39A	165.85 (10)
C8A—C5A—C5B—N2	−1.75 (11)	C39—C39A—C39B—N16	−2.26 (17)
C5A—C5—C6—C7	0.35 (16)	C42A—C39A—C39B—N16	176.33 (9)
C5—C6—C7—C8	−0.66 (18)	C39—C39A—C39B—N13	−179.25 (11)
C6—C7—C8—C8A	0.34 (17)	C42A—C39A—C39B—N13	−0.66 (11)
C7—C8—C8A—C5A	0.27 (15)	C39A—C39—C40—C41	−0.86 (17)
C7—C8—C8A—C8B	179.61 (10)	C39—C40—C41—C42	0.93 (19)
C5—C5A—C8A—C8	−0.58 (15)	C40—C41—C42—C42A	0.06 (18)
C5B—C5A—C8A—C8	179.51 (9)	C41—C42—C42A—C39A	−1.05 (16)
C5—C5A—C8A—C8B	179.93 (9)	C41—C42—C42A—C42B	−178.49 (11)
C5B—C5A—C8A—C8B	0.02 (10)	C39—C39A—C42A—C42	1.13 (16)
C9B—N6—C8B—N2	−2.35 (16)	C39B—C39A—C42A—C42	−177.63 (9)
C9B—N6—C8B—C8A	175.22 (9)	C39—C39A—C42A—C42B	179.23 (10)
C5B—N2—C8B—N6	175.00 (10)	C39B—C39A—C42A—C42B	0.48 (11)
Li1—N2—C8B—N6	−1.61 (16)	C43B—N17—C42B—N13	−7.40 (16)
Li1ⁱ—N2—C8B—N6	−84.11 (11)	C43B—N17—C42B—C42A	171.77 (9)
C5B—N2—C8B—C8A	−2.79 (11)	C39B—N13—C42B—N17	179.01 (9)
Li1—N2—C8B—C8A	−179.40 (9)	Li2—N13—C42B—N17	14.30 (16)
Li1ⁱ—N2—C8B—C8A	98.09 (8)	C39B—N13—C42B—C42A	−0.26 (11)
C8—C8A—C8B—N6	4.33 (17)	Li2—N13—C42B—C42A	−164.97 (10)
C5A—C8A—C8B—N6	−176.26 (9)	C42—C42A—C42B—N17	−1.74 (18)
C8—C8A—C8B—N2	−177.71 (10)	C39A—C42A—C42B—N17	−179.44 (9)
C5A—C8A—C8B—N2	1.71 (11)	C42—C42A—C42B—N13	177.55 (11)
C10—C9—C9A—C12A	−0.16 (15)	C39A—C42A—C42B—N13	−0.15 (11)
C10—C9—C9A—C9B	−179.18 (10)	C44—C43—C43A—C46A	0.42 (16)
C8B—N6—C9B—N3	−1.60 (16)	C44—C43—C43A—C43B	175.74 (11)
C8B—N6—C9B—C9A	179.09 (9)	C42B—N17—C43B—N14	−0.40 (16)
C12B—N3—C9B—N6	−179.47 (10)	C42B—N17—C43B—C43A	−176.54 (9)
Li1—N3—C9B—N6	8.86 (16)	C46B—N14—C43B—N17	−177.01 (10)
C12B—N3—C9B—C9A	−0.10 (11)	Li2—N14—C43B—N17	0.49 (17)
Li1—N3—C9B—C9A	−171.77 (9)	C46B—N14—C43B—C43A	−0.45 (11)
C9—C9A—C9B—N6	−0.63 (17)	Li2—N14—C43B—C43A	177.04 (10)
C12A—C9A—C9B—N6	−179.77 (9)	C43—C43A—C43B—N17	1.23 (18)
C9—C9A—C9B—N3	179.94 (10)	C46A—C43A—C43B—N17	177.05 (9)
C12A—C9A—C9B—N3	0.81 (11)	C43—C43A—C43B—N14	−175.48 (11)
C9A—C9—C10—C11	0.86 (16)	C46A—C43A—C43B—N14	0.33 (11)
C9—C10—C11—C12	−0.72 (17)	C43A—C43—C44—C45	0.63 (18)
C10—C11—C12—C12A	−0.16 (17)	C43—C44—C45—C46	−0.97 (19)
C11—C12—C12A—C9A	0.85 (15)	C44—C45—C46—C46A	0.22 (18)
C11—C12—C12A—C12B	−179.64 (11)	C45—C46—C46A—C43A	0.84 (17)
C9—C9A—C12A—C12	−0.71 (15)	C45—C46—C46A—C46B	−176.07 (11)
C9B—C9A—C12A—C12	178.52 (9)	C43—C43A—C46A—C46	−1.18 (16)
C9—C9A—C12A—C12B	179.66 (9)	C43B—C43A—C46A—C46	−177.69 (10)
C9B—C9A—C12A—C12B	−1.11 (10)	C43—C43A—C46A—C46B	176.42 (10)
C13B—N7—C12B—N3	−1.20 (16)	C43B—C43A—C46A—C46B	−0.09 (11)
C13B—N7—C12B—C12A	178.05 (9)	C31B—N18—C46B—N14	0.90 (17)
C9B—N3—C12B—N7	178.71 (9)	C31B—N18—C46B—C46A	179.41 (9)
Li1—N3—C12B—N7	−9.87 (16)	C43B—N14—C46B—N18	179.05 (10)
C9B—N3—C12B—C12A	−0.63 (11)	Li2—N14—C46B—N18	1.44 (17)
Li1—N3—C12B—C12A	170.79 (9)	C43B—N14—C46B—C46A	0.40 (11)
C12—C12A—C12B—N7	2.20 (18)	Li2—N14—C46B—C46A	−177.21 (10)
C9A—C12A—C12B—N7	−178.25 (9)	C46—C46A—C46B—N18	−1.69 (18)
C12—C12A—C12B—N3	−178.43 (11)	C43A—C46A—C46B—N18	−178.95 (9)
C9A—C12A—C12B—N3	1.12 (11)	C46—C46A—C46B—N14	177.08 (11)
C12B—N7—C13B—N4	0.06 (16)	C43A—C46A—C46B—N14	−0.18 (12)
C12B—N7—C13B—C13A	−177.05 (9)	O4—Li3—O22—C22	49.60 (19)
C16B—N4—C13B—N7	−176.83 (10)	O5—Li3—O22—C22	−84.78 (15)
Li1—N4—C13B—N7	12.03 (16)	O22ⁱⁱ—Li3—O22—C22	173.05 (13)
C16B—N4—C13B—C13A	0.59 (11)	Li3ⁱⁱ—Li3—O22—C22	173.05 (13)
Li1—N4—C13B—C13A	−170.55 (10)	O4—Li3—O22—Li3ⁱⁱ	−123.46 (15)
C13—C13A—C13B—N7	−4.87 (18)	O5—Li3—O22—Li3ⁱⁱ	102.16 (12)
C16A—C13A—C13B—N7	176.10 (9)	O22ⁱⁱ—Li3—O22—Li3ⁱⁱ	0.0
C13—C13A—C13B—N4	177.60 (11)	Li3—O22—C22—C23	169.52 (12)
C16A—C13A—C13B—N4	−1.43 (11)	Li3ⁱⁱ—O22—C22—C23	−19.98 (19)
C16A—C13A—C13—C14	−0.81 (16)	Li3—O22—C22—C21	−10.2 (2)
C13B—C13A—C13—C14	−179.73 (11)	Li3ⁱⁱ—O22—C22—C21	160.33 (13)
C13A—C13—C14—C15	−0.45 (17)	O6—Li4—O25—C25	−78.53 (17)
C13—C14—C15—C16	0.78 (19)	O28—Li4—O25—C25	46.56 (19)
C14—C15—C16—C16A	0.18 (17)	O25ⁱⁱⁱ—Li4—O25—C25	174.52 (13)
C15—C16—C16A—C13A	−1.46 (16)	Li4ⁱⁱⁱ—Li4—O25—C25	174.52 (13)
C15—C16—C16A—C16B	177.75 (11)	O6—Li4—O25—Li4ⁱⁱⁱ	106.95 (13)
C13—C13A—C16A—C16	1.82 (16)	O28—Li4—O25—Li4ⁱⁱⁱ	−127.97 (15)
C13B—C13A—C16A—C16	−178.99 (9)	O25ⁱⁱⁱ—Li4—O25—Li4ⁱⁱⁱ	−0.002 (1)
C13—C13A—C16A—C16B	−177.57 (9)	O6—Li4—O28—C28	−26.1 (6)
C13B—C13A—C16A—C16B	1.62 (11)	O25ⁱⁱⁱ—Li4—O28—C28	103.6 (5)
C1B—N8—C16B—N4	−0.05 (16)	O25—Li4—O28—C28	−153.1 (5)
C1B—N8—C16B—C16A	179.87 (9)	Li4ⁱⁱⁱ—Li4—O28—C28	159.7 (4)
C13B—N4—C16B—N8	−179.61 (10)	Li4ⁱⁱⁱ—O25—C25—C26	161.47 (12)
Li1—N4—C16B—N8	−8.26 (16)	Li4—O25—C25—C26	−11.39 (19)
C13B—N4—C16B—C16A	0.46 (11)	Li4ⁱⁱⁱ—O25—C25—C24	−16.87 (18)
Li1—N4—C16B—C16A	171.81 (9)	Li4—O25—C25—C24	170.28 (13)
C16—C16A—C16B—N8	−0.60 (17)	Li4—O28—C28—C27	111.6 (5)
C13A—C16A—C16B—N8	178.70 (9)	Li4—O28—C28—C29	−68.0 (5)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4C···N5ⁱⁱ	0.901 (19)	1.896 (19)	2.7241 (12)	151.9 (15)
O4—H4D···N13	0.84 (2)	2.11 (2)	2.9279 (12)	165.8 (19)
O5—H5C···N1ⁱⁱ	0.84 (2)	2.32 (2)	3.1046 (13)	155.0 (17)
O5—H5D···N17ⁱⁱ	0.90 (2)	1.94 (2)	2.8239 (12)	171.3 (19)
O6—H6C···N15^iv	0.90 (2)	2.08 (2)	2.9684 (13)	169.1 (17)
O6—H6D···N7	0.95 (2)	1.90 (2)	2.8310 (12)	165.9 (18)

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

Least-squares planes (x,y,z in crystal coordinates) and deviations from them for molecular unit 1. top

2.0697 (7) x + 12.9984 (7) y - 9.8271 (9) z = 12.3743 (7)

Atom	Deviation(Å)
Li1	0.3966 (19)
N1	0.1108 (8)
N2	0.2312 (8)
N3	0.0750 (8)
N4	0.0668 (8)
N5	0.1220 (8)
N6	0.0270 (8)
N7	0.0514 (8)
N8	-0.0083 (8)
C1	-0.0906 (10)
C1A	0.0017 (9)
C1B	0.0456 (9)
C2	-0.1650 (10)
C3	-0.1200 (10)
C4	-0.0052 (10)
C4A	0.0439 (9)
C4B	0.1206 (9)
C5	-0.0674 (10)
C5A	0.0202 (9)
C5B	0.1489 (9)
C6	-0.1805 (11)
C7	-0.1980 (11)
C8	-0.1169 (10)
C8A	-0.0108 (9)
C8B	0.0993 (9)
C9	-0.0882 (10)
C9A	-0.0307 (9)
C9B	0.0309 (9)
C10	-0.1216 (10)
C11	-0.0798 (11)
C12	-0.0185 (10)
C12A	-0.0031 (10)
C12B	0.0479 (9)
C13	0.0121 (11)
C13A	0.0003 (10)
C13B	0.0598 (10)
C14	-0.0558 (11)
C15	-0.1435 (11)
C16	-0.1492 (11)
C16A	-0.0610 (10)
C16B	0.0022 (9)

Rms deviation of fitted atoms = 0.1136

Least-squares planes (x,y,z in crystal coordinates) and deviations from them for molecular unit 2. top

-2.4772 (7) x + 9.5400 (7) y + 10.2836 (9) z = 7.0735 (5)

Angle to previous plane (with approximate esd) = 72.93 (1)

Atom	Deviation(Å)
Li2	-0.1206 (20)
N11	-0.1239 (9)
N12	-0.3009 (9)
N13	-0.2842 (8)
N14	-0.1323 (9)
N15	-0.2067 (9)
N16	-0.2115 (8)
N17	-0.1590 (9)
N18	-0.0066 (9)
C31	0.1969 (10)
C31A	0.0441 (10)
C31B	-0.0250 (10)
C32	0.2769 (10)
C33	0.2148 (10)
C34	0.0601 (10)
C34A	-0.0283 (10)
C34B	-0.1376 (10)
C35	0.1238 (11)
C35A	-0.0798 (10)
C35B	-0.2158 (10)
C36	0.2930 (11)
C37	0.2787 (10)
C38	0.1104 (10)
C38A	-0.0826 (10)
C38B	-0.2259 (10)
C39	0.1161 (11)
C39A	-0.0278 (10)
C39B	-0.2053 (9)
C40	0.3079 (12)
C41	0.3719 (11)
C42	0.2275 (11)
C42A	0.0138 (10)
C42B	-0.1540 (9)
C43	0.0087 (11)
C43A	-0.0832 (10)
C43B	-0.1523 (10)
C44	0.1448 (12)
C45	0.1759 (12)
C46	0.0917 (11)
C46A	-0.0292 (10)
C46B	-0.0647 (10)

Rms deviation of fitted atoms = 0.1768

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