Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

IUCr IT WDC

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Tetrakis(tetrahydrofuran)lithium(I) μ₃-iodo-tri-μ₂-iodo-bis(triphenylphosphane)tricuprate(I)(2 Cu—Cu) tetrahydrofuran solvate

T. Morawitz, H.-W. Lerner and M. Bolte

In the title compound, [Li(C₄H₈O)₄][Cu₃I₄(C₁₈H₁₅P)₂]·C₄H₈O, the three Cu atoms are μ₂-bridged by three I atoms and a fourth I atom is bonded to the three Cu atoms in a μ₃-bridging mode.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054638/ng2181sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054638/ng2181Isup2.hkl Contains datablock I

CCDC reference: 633975

checkCIF report

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.017 Å
Disorder in main residue
R factor = 0.059
wR factor = 0.165
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C73

Author Response: This U value is due to thermal motion or disorder.


Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C82

Author Response: This U value is due to thermal motion or disorder.

PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C85

Author Response: This U value is due to thermal motion or disorder.

PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C92

Author Response: This U value is due to thermal motion or disorder.

PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C104

Author Response: This U value is due to thermal motion or disorder.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        O81
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C74

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.58 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C65

Author Response: This U value is due to thermal motion or disorder.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       Cu3'

Author Response: This U value is due to thermal motion or disorder.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C72
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C84
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C93
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C102
PLAT301_ALERT_3_C Main Residue  Disorder .........................       1.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         17
PLAT731_ALERT_1_C Bond    Calc   1.453(17), Rep    1.451(8) ......       2.12 su-Ra
              O71  -C75     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.53(3), Rep    1.527(8) ......       3.75 su-Ra
              C72  -C73     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.52(2), Rep    1.519(8) ......       2.50 su-Ra
              C73  -C74     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.45(2), Rep    1.446(8) ......       2.50 su-Ra
              O81  -C82     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.447(19), Rep    1.446(8) ......       2.37 su-Ra
              O81  -C85     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.51(2), Rep    1.510(8) ......       2.50 su-Ra
              C82  -C83     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.52(2), Rep    1.522(8) ......       2.50 su-Ra
              C83  -C84     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.51(3), Rep    1.512(8) ......       3.75 su-Ra
              C84  -C85     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.477(17), Rep    1.477(8) ......       2.12 su-Ra
              O91  -C92     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.52(2), Rep    1.523(8) ......       2.50 su-Ra
              C103 -C104    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.519(19), Rep    1.518(8) ......       2.37 su-Ra
              C104 -C105    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.46(2), Rep    1.455(9) ......       2.22 su-Ra
              O111 -C115    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.52(2), Rep    1.518(9) ......       2.22 su-Ra
              C112 -C113    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.52(2), Rep    1.523(9) ......       2.22 su-Ra
              C113 -C114    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     1.52(3), Rep    1.519(9) ......       3.33 su-Ra
              C114 -C115    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   106.4(12), Rep    106.3(5) ......       2.40 su-Ra
              C73  -C74  -C75     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   110.0(12), Rep    110.0(5) ......       2.40 su-Ra
              C82  -O81  -C85     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   108.1(13), Rep    108.0(6) ......       2.17 su-Ra
              O81  -C82  -C83     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   105.0(13), Rep    105.0(6) ......       2.17 su-Ra
              C82  -C83  -C84     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   105.5(13), Rep    105.4(6) ......       2.17 su-Ra
              C85  -C84  -C83     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   107.6(14), Rep    107.6(6) ......       2.33 su-Ra
              O81  -C85  -C84     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   106.3(12), Rep    106.3(5) ......       2.40 su-Ra
              C102 -C103 -C104    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc   105.1(14), Rep    105.0(6) ......       2.33 su-Ra
              C113 -C114 -C115    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.40 Deg.
              CU3' -I1   -CU3     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.30 Deg.
              CU3' -I2   -CU3     1.555   1.555   1.555

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C56 H70 Cu3 I4 Li1 O5 P2
            Atom count from _chemical_formula_moiety:C56 H70 Cu3 I4 Li1 O2 P2
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.938
            Tmax scaled      0.550 Tmin scaled      0.487

   1 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  36 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  25 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97 and PLATON.

Tetrakis(tetrahydrofuran)lithium(I) µ₃-iodo-tri-µ₂-iodo-bis(triphenylphosphane)tricuprate(I)(2 Cu—Cu) tetrahydrofuran solvate top

Crystal data top

[Li(C₄H₈O)₄][Cu₃I₄(C₁₈H₁₅P)₂]·C₄H₈O	Z = 2
M_r = 1590.22	F(000) = 1556
Triclinic, P1	D_x = 1.725 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 12.1789 (9) Å	Cell parameters from 30337 reflections
b = 13.9579 (10) Å	θ = 2.4–25.3°
c = 20.8363 (15) Å	µ = 3.14 mm⁻¹
α = 87.782 (6)°	T = 173 K
β = 73.031 (6)°	Block, colourless
γ = 65.241 (5)°	0.24 × 0.23 × 0.19 mm
V = 3062.1 (4) Å³

Data collection top

Stoe IPDS-II two-circle diffractometer	10776 independent reflections
Radiation source: fine-focus sealed tube	7978 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.091
ω scans	θ_max = 25.1°, θ_min = 2.4°
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995)	h = −14→14
T_min = 0.519, T_max = 0.587	k = −16→16
35075 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)] = 0.059	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.165	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.0916P)² + 2.3538P] where P = (F_o² + 2F_c²)/3
10776 reflections	(Δ/σ)_max = 0.001
650 parameters	Δρ_max = 1.61 e Å⁻³
45 restraints	Δρ_min = −1.73 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	Occ. (<1)
I1	0.87430 (6)	0.07157 (5)	0.20659 (3)	0.06095 (18)
I2	0.57855 (6)	0.22828 (5)	0.08866 (3)	0.05922 (18)
I3	0.60320 (5)	0.39718 (4)	0.25386 (3)	0.05069 (16)
I4	0.45881 (6)	0.17232 (4)	0.29923 (3)	0.05474 (17)
P1	0.6918 (2)	0.19080 (16)	0.40661 (10)	0.0474 (5)
P2	0.2541 (2)	0.45156 (16)	0.22595 (11)	0.0469 (5)
Cu1	0.66163 (11)	0.20384 (9)	0.30525 (5)	0.0601 (3)
Cu2	0.44813 (10)	0.32653 (8)	0.21703 (5)	0.0570 (3)
Cu3	0.6886 (4)	0.2125 (7)	0.17728 (16)	0.0576 (16)	0.53 (2)
Cu3'	0.6621 (9)	0.1683 (12)	0.1869 (4)	0.084 (4)	0.47 (2)
C11	0.8392 (8)	0.1927 (6)	0.4098 (4)	0.0501 (19)
C12	0.9001 (8)	0.1414 (7)	0.4569 (4)	0.056 (2)
H12	0.8656	0.1028	0.4886	0.068*
C13	1.0121 (9)	0.1468 (9)	0.4576 (5)	0.070 (3)
H13	1.0533	0.1119	0.4897	0.084*
C14	1.0628 (9)	0.2031 (8)	0.4114 (6)	0.069 (3)
H14	1.1382	0.2073	0.4122	0.083*
C15	1.0030 (10)	0.2538 (9)	0.3634 (5)	0.073 (3)
H15	1.0386	0.2911	0.3311	0.088*
C16	0.8918 (9)	0.2490 (7)	0.3636 (5)	0.060 (2)
H16	0.8503	0.2845	0.3318	0.072*
C21	0.7013 (8)	0.0661 (6)	0.4414 (4)	0.051 (2)
C22	0.7902 (10)	−0.0275 (7)	0.4018 (5)	0.065 (2)
H22	0.8437	−0.0248	0.3589	0.078*
C23	0.8010 (12)	−0.1259 (9)	0.4250 (6)	0.078 (3)
H23	0.8617	−0.1899	0.3981	0.094*
C24	0.7216 (12)	−0.1285 (9)	0.4879 (7)	0.084 (4)
H24	0.7292	−0.1948	0.5041	0.101*
C25	0.6329 (11)	−0.0369 (9)	0.5266 (6)	0.076 (3)
H25	0.5778	−0.0396	0.5689	0.092*
C26	0.6234 (9)	0.0610 (8)	0.5037 (5)	0.066 (2)
H26	0.5630	0.1246	0.5311	0.079*
C31	0.5693 (8)	0.2944 (6)	0.4728 (4)	0.053 (2)
C32	0.5935 (10)	0.3250 (8)	0.5272 (5)	0.066 (2)
H32	0.6758	0.2902	0.5323	0.080*
C33	0.4979 (12)	0.4067 (9)	0.5749 (6)	0.081 (3)
H33	0.5155	0.4263	0.6127	0.098*
C34	0.3805 (12)	0.4585 (8)	0.5682 (6)	0.080 (3)
H34	0.3154	0.5133	0.6013	0.096*
C35	0.3567 (10)	0.4305 (9)	0.5127 (6)	0.085 (4)
H35	0.2752	0.4678	0.5070	0.102*
C36	0.4509 (9)	0.3480 (8)	0.4646 (5)	0.065 (2)
H36	0.4333	0.3291	0.4267	0.078*
C41	0.2477 (8)	0.5683 (6)	0.1812 (4)	0.0483 (18)
C42	0.1485 (10)	0.6688 (7)	0.2028 (6)	0.070 (3)
H42	0.0823	0.6798	0.2436	0.084*
C43	0.1467 (12)	0.7532 (8)	0.1643 (7)	0.082 (4)
H43	0.0782	0.8213	0.1788	0.098*
C44	0.2421 (12)	0.7393 (9)	0.1059 (7)	0.078 (3)
H44	0.2410	0.7977	0.0806	0.093*
C45	0.3409 (11)	0.6387 (9)	0.0838 (6)	0.073 (3)
H45	0.4063	0.6281	0.0428	0.087*
C46	0.3441 (9)	0.5541 (7)	0.1214 (5)	0.058 (2)
H46	0.4124	0.4860	0.1063	0.070*
C51	0.1518 (8)	0.4102 (7)	0.1970 (4)	0.054 (2)
C52	0.1736 (9)	0.3033 (8)	0.1998 (5)	0.065 (2)
H52	0.2439	0.2542	0.2126	0.078*
C53	0.0898 (12)	0.2694 (10)	0.1834 (6)	0.083 (3)
H53	0.1044	0.1971	0.1851	0.100*
C54	−0.0122 (11)	0.3399 (10)	0.1649 (6)	0.084 (3)
H54	−0.0709	0.3176	0.1564	0.101*
C55	−0.0287 (11)	0.4437 (10)	0.1587 (6)	0.084 (3)
H55	−0.0959	0.4915	0.1431	0.100*
C56	0.0506 (9)	0.4787 (9)	0.1749 (5)	0.072 (3)
H56	0.0365	0.5507	0.1711	0.087*
C61	0.1595 (8)	0.5091 (6)	0.3122 (4)	0.051 (2)
C62	0.2145 (10)	0.5429 (9)	0.3499 (5)	0.072 (3)
H62	0.2998	0.5337	0.3312	0.086*
C63	0.1450 (12)	0.5913 (9)	0.4163 (5)	0.081 (3)
H63	0.1831	0.6155	0.4419	0.097*
C64	0.0231 (12)	0.6033 (8)	0.4435 (5)	0.076 (3)
H64	−0.0226	0.6342	0.4885	0.091*
C65	−0.0346 (11)	0.5714 (10)	0.4064 (6)	0.090 (4)
H65	−0.1199	0.5811	0.4257	0.108*
C66	0.0324 (10)	0.5246 (8)	0.3402 (5)	0.067 (2)
H66	−0.0076	0.5034	0.3142	0.081*
Li1	0.7170 (18)	0.7596 (14)	0.1194 (9)	0.072 (4)
O71	0.5546 (6)	0.8655 (5)	0.1187 (4)	0.085 (2)
C72	0.5055 (12)	0.9761 (8)	0.1427 (9)	0.118 (5)
H72A	0.5714	1.0026	0.1253	0.142*
H72B	0.4782	0.9853	0.1926	0.142*
C73	0.3927 (17)	1.0359 (6)	0.1163 (14)	0.199 (13)
H73A	0.3233	1.0925	0.1505	0.238*
H73B	0.4182	1.0681	0.0747	0.238*
C74	0.3508 (10)	0.9528 (8)	0.1019 (8)	0.106 (4)
H74A	0.3326	0.9613	0.0582	0.127*
H74B	0.2732	0.9594	0.1378	0.127*
C75	0.4591 (11)	0.8466 (7)	0.0998 (9)	0.109 (5)
H75A	0.4289	0.8020	0.1316	0.131*
H75B	0.4954	0.8094	0.0539	0.131*
O81	0.8340 (7)	0.8029 (6)	0.0590 (4)	0.080 (2)
C82	0.9507 (12)	0.7942 (15)	0.0684 (9)	0.146 (8)
H82A	1.0109	0.7187	0.0646	0.175*
H82B	0.9334	0.8268	0.1137	0.175*
C83	1.0067 (10)	0.8509 (14)	0.0147 (8)	0.124 (6)
H83A	1.0785	0.7994	−0.0215	0.149*
H83B	1.0372	0.8949	0.0342	0.149*
C84	0.8985 (12)	0.9198 (11)	−0.0125 (8)	0.112 (5)
H84A	0.8591	0.9939	0.0079	0.134*
H84B	0.9296	0.9190	−0.0621	0.134*
C85	0.8042 (14)	0.8717 (15)	0.0068 (8)	0.140 (8)
H85A	0.7167	0.9282	0.0237	0.168*
H85B	0.8104	0.8307	−0.0328	0.168*
O91	0.7409 (8)	0.7476 (6)	0.2064 (3)	0.088 (2)
C92	0.7349 (16)	0.8435 (10)	0.2377 (6)	0.125 (6)
H92A	0.7072	0.9042	0.2108	0.150*
H92B	0.8188	0.8312	0.2416	0.150*
C93	0.6370 (11)	0.8646 (6)	0.3079 (5)	0.091 (4)
H93A	0.6548	0.9012	0.3407	0.109*
H93B	0.5496	0.9076	0.3061	0.109*
C94	0.6556 (14)	0.7522 (8)	0.3263 (4)	0.098 (4)
H94A	0.5766	0.7528	0.3576	0.118*
H94B	0.7247	0.7204	0.3472	0.118*
C95	0.6906 (11)	0.6918 (7)	0.2581 (5)	0.084 (3)
H95A	0.7549	0.6183	0.2562	0.101*
H95B	0.6146	0.6891	0.2516	0.101*
O101	0.7295 (7)	0.6319 (5)	0.0802 (3)	0.081 (2)
C102	0.6627 (10)	0.5680 (7)	0.1106 (4)	0.075 (3)
H10A	0.5699	0.6107	0.1217	0.090*
H10B	0.6827	0.5429	0.1527	0.090*
C103	0.7055 (15)	0.4746 (9)	0.0604 (6)	0.117 (5)
H10C	0.6329	0.4764	0.0471	0.141*
H10D	0.7424	0.4071	0.0801	0.141*
C104	0.8050 (16)	0.4842 (10)	−0.0005 (6)	0.141 (7)
H10E	0.8914	0.4332	−0.0011	0.169*
H10F	0.7906	0.4706	−0.0429	0.169*
C105	0.7888 (14)	0.5974 (9)	0.0079 (5)	0.101 (4)
H10G	0.8722	0.6003	−0.0081	0.121*
H10H	0.7340	0.6434	−0.0183	0.121*
O111	0.3659 (8)	0.8368 (9)	0.2908 (8)	0.169 (5)
C112	0.2716 (12)	0.9459 (9)	0.3148 (12)	0.158 (8)
H11A	0.2738	0.9670	0.3590	0.190*
H11B	0.2883	0.9955	0.2823	0.190*
C113	0.1437 (10)	0.9469 (11)	0.3210 (11)	0.161 (9)
H11E	0.1192	0.9694	0.2796	0.193*
H11F	0.0771	0.9958	0.3600	0.193*
C114	0.1623 (13)	0.8331 (14)	0.3309 (9)	0.152 (7)
H11C	0.1128	0.8135	0.3080	0.182*
H11D	0.1351	0.8237	0.3794	0.182*
C115	0.3037 (14)	0.7660 (9)	0.2996 (11)	0.151 (8)
H11G	0.3363	0.7115	0.3295	0.182*
H11H	0.3202	0.7299	0.2556	0.182*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I1	0.0515 (3)	0.0496 (3)	0.0675 (4)	−0.0066 (3)	−0.0211 (3)	0.0080 (3)
I2	0.0715 (4)	0.0561 (3)	0.0468 (3)	−0.0221 (3)	−0.0220 (3)	0.0122 (2)
I3	0.0521 (3)	0.0430 (3)	0.0590 (3)	−0.0180 (2)	−0.0245 (3)	0.0159 (2)
I4	0.0611 (3)	0.0547 (3)	0.0601 (3)	−0.0297 (3)	−0.0300 (3)	0.0263 (3)
P1	0.0480 (11)	0.0459 (11)	0.0485 (11)	−0.0164 (9)	−0.0219 (9)	0.0160 (9)
P2	0.0464 (11)	0.0426 (10)	0.0519 (11)	−0.0151 (9)	−0.0226 (9)	0.0150 (9)
Cu1	0.0626 (7)	0.0619 (7)	0.0521 (6)	−0.0167 (5)	−0.0282 (5)	0.0157 (5)
Cu2	0.0502 (6)	0.0529 (6)	0.0594 (6)	−0.0110 (5)	−0.0225 (5)	0.0158 (5)
Cu3	0.0500 (15)	0.062 (3)	0.0524 (14)	−0.0133 (14)	−0.0209 (11)	0.0111 (12)
Cu3'	0.071 (3)	0.091 (6)	0.069 (2)	0.000 (3)	−0.040 (2)	−0.003 (3)
C11	0.053 (5)	0.043 (4)	0.056 (5)	−0.019 (4)	−0.021 (4)	0.012 (4)
C12	0.053 (5)	0.066 (5)	0.058 (5)	−0.028 (4)	−0.026 (4)	0.022 (4)
C13	0.065 (6)	0.084 (7)	0.067 (6)	−0.026 (5)	−0.039 (5)	0.016 (5)
C14	0.055 (6)	0.074 (6)	0.090 (7)	−0.031 (5)	−0.032 (5)	0.011 (5)
C15	0.074 (7)	0.091 (7)	0.057 (5)	−0.045 (6)	−0.008 (5)	0.013 (5)
C16	0.072 (6)	0.057 (5)	0.068 (6)	−0.036 (5)	−0.033 (5)	0.015 (4)
C21	0.057 (5)	0.046 (4)	0.062 (5)	−0.023 (4)	−0.036 (4)	0.021 (4)
C22	0.077 (6)	0.055 (5)	0.068 (6)	−0.023 (5)	−0.038 (5)	0.017 (4)
C23	0.099 (8)	0.061 (6)	0.093 (8)	−0.037 (6)	−0.056 (7)	0.030 (6)
C24	0.089 (8)	0.064 (7)	0.141 (11)	−0.046 (6)	−0.081 (8)	0.057 (7)
C25	0.071 (7)	0.079 (7)	0.093 (7)	−0.041 (6)	−0.037 (6)	0.050 (6)
C26	0.060 (6)	0.064 (6)	0.078 (6)	−0.027 (5)	−0.031 (5)	0.028 (5)
C31	0.059 (5)	0.038 (4)	0.060 (5)	−0.018 (4)	−0.024 (4)	0.018 (4)
C32	0.070 (6)	0.067 (6)	0.060 (5)	−0.026 (5)	−0.020 (5)	−0.002 (5)
C33	0.082 (8)	0.067 (6)	0.080 (7)	−0.026 (6)	−0.009 (6)	−0.004 (5)
C34	0.090 (8)	0.052 (6)	0.072 (7)	−0.020 (6)	−0.003 (6)	0.014 (5)
C35	0.054 (6)	0.072 (7)	0.094 (8)	−0.002 (5)	−0.012 (6)	0.030 (6)
C36	0.049 (5)	0.068 (6)	0.072 (6)	−0.018 (5)	−0.023 (5)	0.022 (5)
C41	0.051 (5)	0.045 (4)	0.059 (5)	−0.022 (4)	−0.030 (4)	0.016 (4)
C42	0.073 (6)	0.046 (5)	0.090 (7)	−0.019 (5)	−0.036 (6)	0.020 (5)
C43	0.100 (9)	0.045 (5)	0.123 (10)	−0.027 (6)	−0.075 (8)	0.031 (6)
C44	0.096 (8)	0.070 (7)	0.105 (9)	−0.049 (6)	−0.070 (8)	0.049 (6)
C45	0.076 (7)	0.081 (7)	0.081 (7)	−0.045 (6)	−0.040 (6)	0.045 (6)
C46	0.065 (6)	0.058 (5)	0.060 (5)	−0.030 (4)	−0.027 (5)	0.013 (4)
C51	0.053 (5)	0.049 (5)	0.055 (5)	−0.017 (4)	−0.016 (4)	0.009 (4)
C52	0.059 (6)	0.062 (6)	0.081 (6)	−0.027 (5)	−0.029 (5)	0.009 (5)
C53	0.100 (9)	0.075 (7)	0.084 (7)	−0.048 (7)	−0.021 (7)	−0.005 (6)
C54	0.064 (7)	0.089 (8)	0.103 (9)	−0.034 (6)	−0.025 (6)	−0.014 (7)
C55	0.063 (6)	0.093 (8)	0.099 (8)	−0.027 (6)	−0.039 (6)	−0.002 (6)
C56	0.060 (6)	0.080 (7)	0.081 (7)	−0.027 (5)	−0.033 (5)	0.009 (5)
C61	0.053 (5)	0.043 (4)	0.044 (4)	−0.007 (4)	−0.017 (4)	0.012 (3)
C62	0.058 (6)	0.078 (7)	0.077 (7)	−0.022 (5)	−0.028 (5)	0.004 (5)
C63	0.091 (8)	0.086 (8)	0.061 (6)	−0.022 (6)	−0.038 (6)	−0.001 (5)
C64	0.090 (8)	0.064 (6)	0.058 (6)	−0.020 (6)	−0.021 (6)	0.008 (5)
C65	0.063 (7)	0.089 (8)	0.088 (8)	−0.024 (6)	0.008 (6)	−0.010 (7)
C66	0.063 (6)	0.077 (6)	0.060 (5)	−0.030 (5)	−0.016 (5)	0.002 (5)
Li1	0.086 (12)	0.062 (9)	0.073 (10)	−0.035 (9)	−0.028 (9)	0.016 (8)
O71	0.086 (5)	0.072 (5)	0.119 (6)	−0.041 (4)	−0.052 (5)	0.014 (4)
C72	0.105 (10)	0.081 (9)	0.173 (15)	−0.024 (8)	−0.066 (10)	−0.025 (9)
C73	0.158 (16)	0.060 (8)	0.43 (4)	−0.021 (9)	−0.21 (2)	0.002 (14)
C74	0.078 (8)	0.088 (9)	0.150 (13)	−0.022 (7)	−0.051 (8)	0.017 (8)
C75	0.089 (9)	0.089 (9)	0.162 (14)	−0.025 (7)	−0.075 (9)	0.007 (9)
O81	0.090 (5)	0.092 (5)	0.089 (5)	−0.054 (4)	−0.050 (4)	0.037 (4)
C82	0.086 (10)	0.188 (18)	0.196 (18)	−0.080 (12)	−0.069 (11)	0.109 (15)
C83	0.081 (9)	0.160 (15)	0.156 (14)	−0.068 (10)	−0.052 (9)	0.083 (12)
C84	0.107 (11)	0.110 (11)	0.136 (12)	−0.063 (9)	−0.040 (9)	0.044 (9)
C85	0.142 (14)	0.23 (2)	0.127 (12)	−0.129 (15)	−0.085 (11)	0.116 (14)
O91	0.101 (6)	0.096 (6)	0.088 (5)	−0.055 (5)	−0.040 (5)	0.025 (4)
C92	0.162 (16)	0.123 (13)	0.135 (13)	−0.104 (13)	−0.042 (12)	0.016 (10)
C93	0.099 (9)	0.080 (8)	0.109 (9)	−0.031 (7)	−0.063 (8)	0.015 (7)
C94	0.137 (12)	0.084 (8)	0.081 (8)	−0.049 (8)	−0.043 (8)	0.020 (6)
C95	0.078 (7)	0.070 (7)	0.103 (9)	−0.032 (6)	−0.025 (6)	0.024 (6)
O101	0.098 (6)	0.073 (5)	0.085 (5)	−0.052 (4)	−0.026 (4)	0.018 (4)
C102	0.085 (7)	0.078 (7)	0.090 (7)	−0.053 (6)	−0.039 (6)	0.029 (6)
C103	0.140 (14)	0.107 (11)	0.114 (11)	−0.076 (11)	−0.016 (10)	−0.007 (9)
C104	0.20 (2)	0.159 (17)	0.120 (13)	−0.125 (16)	−0.047 (13)	0.001 (11)
C105	0.122 (11)	0.098 (9)	0.091 (9)	−0.061 (9)	−0.024 (8)	0.004 (7)
O111	0.089 (8)	0.137 (11)	0.238 (16)	−0.018 (8)	−0.033 (9)	0.004 (10)
C112	0.094 (12)	0.088 (11)	0.27 (3)	−0.030 (9)	−0.037 (14)	−0.020 (13)
C113	0.083 (11)	0.129 (15)	0.25 (2)	−0.014 (10)	−0.068 (13)	−0.059 (15)
C114	0.131 (16)	0.21 (2)	0.128 (14)	−0.100 (17)	−0.011 (12)	0.009 (14)
C115	0.126 (15)	0.115 (13)	0.26 (2)	−0.058 (12)	−0.115 (17)	0.058 (15)

Geometric parameters (Å, º) top

I1—Cu3'	2.514 (5)	C61—C66	1.410 (13)
I1—Cu3	2.519 (3)	C62—C63	1.413 (15)
I1—Cu1	2.7430 (13)	C62—H62	0.9500
I2—Cu3'	2.510 (5)	C63—C64	1.365 (16)
I2—Cu3	2.534 (4)	C63—H63	0.9500
I2—Cu2	2.7453 (13)	C64—C65	1.377 (17)
I3—Cu3	2.716 (8)	C64—H64	0.9500
I3—Cu1	2.7475 (12)	C65—C66	1.401 (15)
I3—Cu2	2.7555 (13)	C65—H65	0.9500
I4—Cu2	2.6821 (11)	C66—H66	0.9500
I4—Cu1	2.7215 (13)	Li1—O91	1.909 (18)
I4—Cu3'	2.850 (16)	Li1—O81	1.895 (19)
P1—C11	1.827 (9)	Li1—O71	1.914 (19)
P1—C21	1.831 (8)	Li1—O101	1.920 (19)
P1—C31	1.835 (9)	O71—C72	1.451 (8)
P1—Cu1	2.235 (2)	O71—C75	1.451 (8)
P2—C51	1.821 (9)	C72—C73	1.527 (8)
P2—C61	1.825 (8)	C72—H72A	0.9900
P2—C41	1.830 (8)	C72—H72B	0.9900
P2—Cu2	2.231 (2)	C73—C74	1.519 (8)
Cu1—Cu3'	2.531 (4)	C73—H73A	0.9900
Cu1—Cu3	2.594 (3)	C73—H73B	0.9900
Cu2—Cu3'	2.529 (4)	C74—C75	1.508 (8)
Cu2—Cu3	2.565 (3)	C74—H74A	0.9900
C11—C16	1.398 (12)	C74—H74B	0.9900
C11—C12	1.397 (11)	C75—H75A	0.9900
C12—C13	1.401 (13)	C75—H75B	0.9900
C12—H12	0.9500	O81—C82	1.446 (8)
C13—C14	1.389 (14)	O81—C85	1.446 (8)
C13—H13	0.9500	C82—C83	1.510 (8)
C14—C15	1.403 (14)	C82—H82A	0.9900
C14—H14	0.9500	C82—H82B	0.9900
C15—C16	1.384 (14)	C83—C84	1.522 (8)
C15—H15	0.9500	C83—H83A	0.9900
C16—H16	0.9500	C83—H83B	0.9900
C21—C22	1.392 (13)	C84—C85	1.512 (8)
C21—C26	1.385 (13)	C84—H84A	0.9900
C22—C23	1.405 (13)	C84—H84B	0.9900
C22—H22	0.9500	C85—H85A	0.9900
C23—C24	1.393 (17)	C85—H85B	0.9900
C23—H23	0.9500	O91—C95	1.448 (8)
C24—C25	1.366 (17)	O91—C92	1.477 (8)
C24—H24	0.9500	C92—C93	1.540 (9)
C25—C26	1.399 (13)	C92—H92A	0.9900
C25—H25	0.9500	C92—H92B	0.9900
C26—H26	0.9500	C93—C94	1.537 (8)
C31—C32	1.376 (13)	C93—H93A	0.9900
C31—C36	1.378 (12)	C93—H93B	0.9900
C32—C33	1.395 (15)	C94—C95	1.532 (8)
C32—H32	0.9500	C94—H94A	0.9900
C33—C34	1.353 (17)	C94—H94B	0.9900
C33—H33	0.9500	C95—H95A	0.9900
C34—C35	1.378 (17)	C95—H95B	0.9900
C34—H34	0.9500	O101—C102	1.456 (8)
C35—C36	1.399 (16)	O101—C105	1.468 (8)
C35—H35	0.9500	C102—C103	1.512 (8)
C36—H36	0.9500	C102—H10A	0.9900
C41—C46	1.393 (13)	C102—H10B	0.9900
C41—C42	1.394 (13)	C103—C104	1.523 (8)
C42—C43	1.395 (14)	C103—H10C	0.9900
C42—H42	0.9500	C103—H10D	0.9900
C43—C44	1.369 (17)	C104—C105	1.518 (8)
C43—H43	0.9500	C104—H10E	0.9900
C44—C45	1.394 (16)	C104—H10F	0.9900
C44—H44	0.9500	C105—H10G	0.9900
C45—C46	1.384 (12)	C105—H10H	0.9900
C45—H45	0.9500	O111—C115	1.455 (9)
C46—H46	0.9500	O111—C112	1.465 (9)
C51—C56	1.398 (13)	C112—C113	1.518 (9)
C51—C52	1.404 (13)	C112—H11A	0.9900
C52—C53	1.415 (15)	C112—H11B	0.9900
C52—H52	0.9500	C113—C114	1.523 (9)
C53—C54	1.374 (17)	C113—H11E	0.9900
C53—H53	0.9500	C113—H11F	0.9900
C54—C55	1.384 (17)	C114—C115	1.519 (9)
C54—H54	0.9500	C114—H11C	0.9900
C55—C56	1.372 (15)	C114—H11D	0.9900
C55—H55	0.9500	C115—H11G	0.9900
C56—H56	0.9500	C115—H11H	0.9900
C61—C62	1.373 (13)

Cu3'—I1—Cu3	18.4 (3)	C55—C56—C51	121.1 (11)
Cu3'—I1—Cu1	57.37 (10)	C55—C56—H56	119.5
Cu3—I1—Cu1	58.90 (8)	C51—C56—H56	119.5
Cu3'—I2—Cu3	18.3 (3)	C62—C61—C66	119.3 (8)
Cu3'—I2—Cu2	57.32 (10)	C62—C61—P2	117.6 (7)
Cu3—I2—Cu2	57.97 (8)	C66—C61—P2	123.0 (7)
Cu3—I3—Cu1	56.69 (12)	C61—C62—C63	120.4 (10)
Cu3—I3—Cu2	55.90 (13)	C61—C62—H62	119.8
Cu1—I3—Cu2	77.60 (3)	C63—C62—H62	119.8
Cu2—I4—Cu1	79.30 (4)	C64—C63—C62	119.8 (11)
Cu2—I4—Cu3'	54.3 (2)	C64—C63—H63	120.1
Cu1—I4—Cu3'	54.0 (2)	C62—C63—H63	120.1
C11—P1—C21	102.4 (4)	C65—C64—C63	120.8 (11)
C11—P1—C31	103.4 (4)	C65—C64—H64	119.6
C21—P1—C31	104.7 (4)	C63—C64—H64	119.6
C11—P1—Cu1	115.8 (3)	C64—C65—C66	120.1 (11)
C21—P1—Cu1	113.2 (3)	C64—C65—H65	120.0
C31—P1—Cu1	115.6 (3)	C66—C65—H65	120.0
C51—P2—C61	103.3 (4)	C65—C66—C61	119.5 (10)
C51—P2—C41	103.5 (4)	C65—C66—H66	120.2
C61—P2—C41	102.7 (4)	C61—C66—H66	120.2
C51—P2—Cu2	116.1 (3)	O91—Li1—O81	111.0 (10)
C61—P2—Cu2	113.8 (3)	O91—Li1—O71	113.8 (10)
C41—P2—Cu2	115.7 (3)	O81—Li1—O71	104.0 (8)
P1—Cu1—Cu3'	165.4 (3)	O91—Li1—O101	113.7 (9)
P1—Cu1—Cu3	164.73 (17)	O81—Li1—O101	109.0 (10)
Cu3'—Cu1—Cu3	18.0 (3)	O71—Li1—O101	104.6 (9)
P1—Cu1—I4	114.73 (7)	C72—O71—C75	110.1 (6)
Cu3'—Cu1—I4	65.6 (4)	C72—O71—Li1	123.9 (7)
Cu3—Cu1—I4	79.9 (2)	C75—O71—Li1	125.8 (7)
P1—Cu1—I1	111.99 (7)	O71—C72—C73	106.1 (6)
Cu3'—Cu1—I1	56.77 (13)	O71—C72—H72A	110.5
Cu3—Cu1—I1	56.23 (8)	C73—C72—H72A	110.5
I4—Cu1—I1	109.27 (4)	O71—C72—H72B	110.5
P1—Cu1—I3	117.86 (7)	C73—C72—H72B	110.5
Cu3'—Cu1—I3	75.6 (4)	H72A—C72—H72B	108.7
Cu3—Cu1—I3	61.0 (2)	C74—C73—C72	105.2 (6)
I4—Cu1—I3	98.87 (4)	C74—C73—H73A	110.7
I1—Cu1—I3	102.78 (4)	C72—C73—H73A	110.7
P2—Cu2—Cu3'	168.2 (2)	C74—C73—H73B	110.7
P2—Cu2—Cu3	163.04 (19)	C72—C73—H73B	110.7
Cu3'—Cu2—Cu3	18.1 (3)	H73A—C73—H73B	108.8
P2—Cu2—I4	115.69 (7)	C73—C74—C75	106.3 (5)
Cu3'—Cu2—I4	66.2 (4)	C73—C74—H74A	110.5
Cu3—Cu2—I4	81.16 (19)	C75—C74—H74A	110.5
P2—Cu2—I2	112.92 (7)	C73—C74—H74B	110.5
Cu3'—Cu2—I2	56.66 (12)	C75—C74—H74B	110.5
Cu3—Cu2—I2	56.88 (10)	H74A—C74—H74B	108.7
I4—Cu2—I2	106.61 (4)	O71—C75—C74	107.7 (6)
P2—Cu2—I3	114.64 (7)	O71—C75—H75A	110.2
Cu3'—Cu2—I3	75.5 (4)	C74—C75—H75A	110.2
Cu3—Cu2—I3	61.3 (2)	O71—C75—H75B	110.2
I4—Cu2—I3	99.63 (4)	C74—C75—H75B	110.2
I2—Cu2—I3	106.08 (4)	H75A—C75—H75B	108.5
I1—Cu3—I2	136.0 (3)	C82—O81—C85	110.0 (5)
I1—Cu3—Cu2	145.6 (3)	C82—O81—Li1	124.7 (7)
I2—Cu3—Cu2	65.15 (10)	C85—O81—Li1	123.7 (8)
I1—Cu3—Cu1	64.87 (9)	O81—C82—C83	108.0 (6)
I2—Cu3—Cu1	143.8 (3)	O81—C82—H82A	110.1
Cu2—Cu3—Cu1	83.88 (11)	C83—C82—H82A	110.1
I1—Cu3—I3	110.0 (2)	O81—C82—H82B	110.1
I2—Cu3—I3	113.66 (19)	C83—C82—H82B	110.1
Cu2—Cu3—I3	62.83 (12)	H82A—C82—H82B	108.4
Cu1—Cu3—I3	62.27 (12)	C82—C83—C84	105.0 (6)
I2—Cu3'—I1	137.6 (5)	C82—C83—H83A	110.7
I2—Cu3'—Cu2	66.03 (12)	C84—C83—H83A	110.7
I1—Cu3'—Cu2	148.7 (5)	C82—C83—H83B	110.7
I2—Cu3'—Cu1	150.5 (4)	C84—C83—H83B	110.7
I1—Cu3'—Cu1	65.86 (11)	H83A—C83—H83B	108.8
Cu2—Cu3'—Cu1	85.92 (14)	C85—C84—C83	105.4 (6)
I2—Cu3'—I4	108.4 (4)	C85—C84—H84A	110.7
I1—Cu3'—I4	112.2 (4)	C83—C84—H84A	110.7
Cu2—Cu3'—I4	59.5 (2)	C85—C84—H84B	110.7
Cu1—Cu3'—I4	60.4 (3)	C83—C84—H84B	110.7
C16—C11—C12	119.1 (8)	H84A—C84—H84B	108.8
C16—C11—P1	118.3 (6)	O81—C85—C84	107.6 (6)
C12—C11—P1	122.6 (6)	O81—C85—H85A	110.2
C13—C12—C11	120.1 (8)	C84—C85—H85A	110.2
C13—C12—H12	120.0	O81—C85—H85B	110.2
C11—C12—H12	120.0	C84—C85—H85B	110.2
C14—C13—C12	120.1 (8)	H85A—C85—H85B	108.5
C14—C13—H13	120.0	C95—O91—C92	109.6 (5)
C12—C13—H13	120.0	C95—O91—Li1	124.4 (8)
C13—C14—C15	120.2 (9)	C92—O91—Li1	115.5 (9)
C13—C14—H14	119.9	O91—C92—C93	104.9 (6)
C15—C14—H14	119.9	O91—C92—H92A	110.8
C16—C15—C14	119.3 (9)	C93—C92—H92A	110.8
C16—C15—H15	120.3	O91—C92—H92B	110.8
C14—C15—H15	120.3	C93—C92—H92B	110.8
C15—C16—C11	121.2 (8)	H92A—C92—H92B	108.9
C15—C16—H16	119.4	C94—C93—C92	102.6 (6)
C11—C16—H16	119.4	C94—C93—H93A	111.2
C22—C21—C26	119.3 (8)	C92—C93—H93A	111.2
C22—C21—P1	117.2 (7)	C94—C93—H93B	111.2
C26—C21—P1	123.4 (7)	C92—C93—H93B	111.2
C21—C22—C23	120.1 (10)	H93A—C93—H93B	109.2
C21—C22—H22	119.9	C93—C94—C95	103.4 (5)
C23—C22—H22	119.9	C93—C94—H94A	111.1
C24—C23—C22	119.2 (11)	C95—C94—H94A	111.1
C24—C23—H23	120.4	C93—C94—H94B	111.1
C22—C23—H23	120.4	C95—C94—H94B	111.1
C25—C24—C23	120.9 (9)	H94A—C94—H94B	109.1
C25—C24—H24	119.6	O91—C95—C94	107.4 (6)
C23—C24—H24	119.6	O91—C95—H95A	110.2
C24—C25—C26	119.8 (10)	C94—C95—H95A	110.2
C24—C25—H25	120.1	O91—C95—H95B	110.2
C26—C25—H25	120.1	C94—C95—H95B	110.2
C21—C26—C25	120.6 (10)	H95A—C95—H95B	108.5
C21—C26—H26	119.7	C102—O101—C105	108.8 (5)
C25—C26—H26	119.7	C102—O101—Li1	127.6 (7)
C32—C31—C36	119.3 (9)	C105—O101—Li1	122.4 (7)
C32—C31—P1	122.7 (7)	O101—C102—C103	107.8 (5)
C36—C31—P1	117.9 (7)	O101—C102—H10A	110.1
C31—C32—C33	120.4 (10)	C103—C102—H10A	110.1
C31—C32—H32	119.8	O101—C102—H10B	110.1
C33—C32—H32	119.8	C103—C102—H10B	110.1
C34—C33—C32	120.9 (12)	H10A—C102—H10B	108.5
C34—C33—H33	119.6	C102—C103—C104	106.3 (5)
C32—C33—H33	119.6	C102—C103—H10C	110.5
C33—C34—C35	119.0 (11)	C104—C103—H10C	110.5
C33—C34—H34	120.5	C102—C103—H10D	110.5
C35—C34—H34	120.5	C104—C103—H10D	110.5
C34—C35—C36	121.0 (10)	H10C—C103—H10D	108.7
C34—C35—H35	119.5	C105—C104—C103	105.1 (6)
C36—C35—H35	119.5	C105—C104—H10E	110.7
C31—C36—C35	119.4 (10)	C103—C104—H10E	110.7
C31—C36—H36	120.3	C105—C104—H10F	110.7
C35—C36—H36	120.3	C103—C104—H10F	110.7
C46—C41—C42	119.1 (8)	H10E—C104—H10F	108.8
C46—C41—P2	117.9 (6)	O101—C105—C104	106.1 (6)
C42—C41—P2	122.9 (7)	O101—C105—H10G	110.5
C41—C42—C43	119.8 (11)	C104—C105—H10G	110.5
C41—C42—H42	120.1	O101—C105—H10H	110.5
C43—C42—H42	120.1	C104—C105—H10H	110.5
C44—C43—C42	121.0 (11)	H10G—C105—H10H	108.7
C44—C43—H43	119.5	C115—O111—C112	110.1 (6)
C42—C43—H43	119.5	C113—C112—O111	106.0 (7)
C43—C44—C45	119.3 (9)	C113—C112—H11A	110.5
C43—C44—H44	120.3	O111—C112—H11A	110.5
C45—C44—H44	120.3	C113—C112—H11B	110.5
C46—C45—C44	120.4 (10)	O111—C112—H11B	110.5
C46—C45—H45	119.8	H11A—C112—H11B	108.7
C44—C45—H45	119.8	C112—C113—C114	105.0 (6)
C45—C46—C41	120.4 (9)	C112—C113—H11E	110.8
C45—C46—H46	119.8	C114—C113—H11E	110.8
C41—C46—H46	119.8	C112—C113—H11F	110.8
C56—C51—C52	118.3 (9)	C114—C113—H11F	110.8
C56—C51—P2	124.2 (7)	H11E—C113—H11F	108.8
C52—C51—P2	117.4 (6)	C113—C114—C115	105.0 (6)
C51—C52—C53	119.4 (9)	C113—C114—H11C	110.7
C51—C52—H52	120.3	C115—C114—H11C	110.7
C53—C52—H52	120.3	C113—C114—H11D	110.7
C54—C53—C52	120.7 (11)	C115—C114—H11D	110.7
C54—C53—H53	119.6	H11C—C114—H11D	108.8
C52—C53—H53	119.6	O111—C115—C114	107.4 (6)
C53—C54—C55	119.3 (10)	O111—C115—H11G	110.2
C53—C54—H54	120.4	C114—C115—H11G	110.2
C55—C54—H54	120.4	O111—C115—H11H	110.2
C56—C55—C54	121.0 (11)	C114—C115—H11H	110.2
C56—C55—H55	119.5	H11G—C115—H11H	108.5
C54—C55—H55	119.5

C11—P1—Cu1—Cu3'	83.8 (18)	I2—Cu2—Cu3'—I4	−131.6 (5)
C21—P1—Cu1—Cu3'	−34.2 (18)	I3—Cu2—Cu3'—I4	107.61 (7)
C31—P1—Cu1—Cu3'	−155.0 (18)	P1—Cu1—Cu3'—I2	169.2 (3)
C11—P1—Cu1—Cu3	9.2 (9)	Cu3—Cu1—Cu3'—I2	−66.1 (18)
C21—P1—Cu1—Cu3	−108.7 (9)	I4—Cu1—Cu3'—I2	74.6 (17)
C31—P1—Cu1—Cu3	130.4 (9)	I1—Cu1—Cu3'—I2	−148 (2)
C11—P1—Cu1—I4	171.6 (3)	I3—Cu1—Cu3'—I2	−32.3 (18)
C21—P1—Cu1—I4	53.7 (3)	P1—Cu1—Cu3'—I1	−42 (2)
C31—P1—Cu1—I4	−67.1 (3)	Cu3—Cu1—Cu3'—I1	82.3 (6)
C11—P1—Cu1—I1	46.3 (3)	I4—Cu1—Cu3'—I1	−136.9 (5)
C21—P1—Cu1—I1	−71.6 (3)	I3—Cu1—Cu3'—I1	116.2 (4)
C31—P1—Cu1—I1	167.6 (3)	P1—Cu1—Cu3'—Cu2	151.6 (13)
C11—P1—Cu1—I3	−72.5 (3)	Cu3—Cu1—Cu3'—Cu2	−83.8 (6)
C21—P1—Cu1—I3	169.5 (3)	I4—Cu1—Cu3'—Cu2	57.0 (4)
C31—P1—Cu1—I3	48.7 (3)	I1—Cu1—Cu3'—Cu2	−166.1 (8)
Cu2—I4—Cu1—P1	142.71 (8)	I3—Cu1—Cu3'—Cu2	−49.9 (4)
Cu3'—I4—Cu1—P1	−163.9 (4)	P1—Cu1—Cu3'—I4	94.6 (16)
Cu2—I4—Cu1—Cu3'	−53.4 (4)	Cu3—Cu1—Cu3'—I4	−140.8 (5)
Cu2—I4—Cu1—Cu3	−41.93 (17)	I1—Cu1—Cu3'—I4	136.9 (5)
Cu3'—I4—Cu1—Cu3	11.4 (2)	I3—Cu1—Cu3'—I4	−106.92 (9)
Cu2—I4—Cu1—I1	−90.59 (4)	Cu2—I4—Cu3'—I2	−46.1 (3)
Cu3'—I4—Cu1—I1	−37.2 (4)	Cu1—I4—Cu3'—I2	−150.0 (7)
Cu2—I4—Cu1—I3	16.37 (4)	Cu2—I4—Cu3'—I1	146.2 (7)
Cu3'—I4—Cu1—I3	69.7 (4)	Cu1—I4—Cu3'—I1	42.3 (3)
Cu3'—I1—Cu1—P1	169.4 (6)	Cu1—I4—Cu3'—Cu2	−103.9 (4)
Cu3—I1—Cu1—P1	−169.0 (3)	Cu2—I4—Cu3'—Cu1	103.9 (4)
Cu3—I1—Cu1—Cu3'	21.6 (3)	C21—P1—C11—C16	153.4 (7)
Cu3'—I1—Cu1—Cu3	−21.6 (3)	C31—P1—C11—C16	−98.0 (7)
Cu3'—I1—Cu1—I4	41.2 (6)	Cu1—P1—C11—C16	29.6 (8)
Cu3—I1—Cu1—I4	62.8 (3)	C21—P1—C11—C12	−27.3 (8)
Cu3'—I1—Cu1—I3	−63.1 (6)	C31—P1—C11—C12	81.4 (8)
Cu3—I1—Cu1—I3	−41.5 (3)	Cu1—P1—C11—C12	−151.1 (7)
Cu3—I3—Cu1—P1	162.67 (19)	C16—C11—C12—C13	0.1 (14)
Cu2—I3—Cu1—P1	−140.17 (8)	P1—C11—C12—C13	−179.2 (8)
Cu3—I3—Cu1—Cu3'	−11.3 (2)	C11—C12—C13—C14	−0.1 (15)
Cu2—I3—Cu1—Cu3'	45.8 (3)	C12—C13—C14—C15	−0.7 (16)
Cu2—I3—Cu1—Cu3	57.16 (17)	C13—C14—C15—C16	1.4 (16)
Cu3—I3—Cu1—I4	−73.18 (17)	C14—C15—C16—C11	−1.3 (16)
Cu2—I3—Cu1—I4	−16.02 (4)	C12—C11—C16—C15	0.5 (14)
Cu3—I3—Cu1—I1	39.02 (17)	P1—C11—C16—C15	179.9 (8)
Cu2—I3—Cu1—I1	96.18 (4)	C11—P1—C21—C22	−71.0 (7)
C51—P2—Cu2—Cu3'	28 (2)	C31—P1—C21—C22	−178.7 (7)
C61—P2—Cu2—Cu3'	148 (2)	Cu1—P1—C21—C22	54.5 (7)
C41—P2—Cu2—Cu3'	−94 (2)	C11—P1—C21—C26	110.4 (8)
C51—P2—Cu2—Cu3	104.2 (8)	C31—P1—C21—C26	2.7 (8)
C61—P2—Cu2—Cu3	−136.0 (8)	Cu1—P1—C21—C26	−124.1 (7)
C41—P2—Cu2—Cu3	−17.4 (8)	C26—C21—C22—C23	−0.3 (13)
C51—P2—Cu2—I4	−68.7 (3)	P1—C21—C22—C23	−179.0 (7)
C61—P2—Cu2—I4	51.1 (3)	C21—C22—C23—C24	0.2 (14)
C41—P2—Cu2—I4	169.7 (3)	C22—C23—C24—C25	0.8 (15)
C51—P2—Cu2—I2	54.6 (3)	C23—C24—C25—C26	−1.6 (16)
C61—P2—Cu2—I2	174.3 (3)	C22—C21—C26—C25	−0.5 (13)
C41—P2—Cu2—I2	−67.1 (3)	P1—C21—C26—C25	178.1 (7)
C51—P2—Cu2—I3	176.2 (3)	C24—C25—C26—C21	1.5 (15)
C61—P2—Cu2—I3	−64.0 (3)	C11—P1—C31—C32	−25.4 (8)
C41—P2—Cu2—I3	54.6 (3)	C21—P1—C31—C32	81.6 (8)
Cu1—I4—Cu2—P2	−139.78 (8)	Cu1—P1—C31—C32	−153.1 (7)
Cu3'—I4—Cu2—P2	167.2 (3)	C11—P1—C31—C36	150.1 (7)
Cu1—I4—Cu2—Cu3'	53.1 (3)	C21—P1—C31—C36	−103.0 (7)
Cu1—I4—Cu2—Cu3	42.32 (18)	Cu1—P1—C31—C36	22.4 (8)
Cu3'—I4—Cu2—Cu3	−10.7 (2)	C36—C31—C32—C33	2.4 (14)
Cu1—I4—Cu2—I2	93.76 (4)	P1—C31—C32—C33	177.8 (8)
Cu3'—I4—Cu2—I2	40.7 (3)	C31—C32—C33—C34	−1.0 (17)
Cu1—I4—Cu2—I3	−16.35 (4)	C32—C33—C34—C35	−1.0 (17)
Cu3'—I4—Cu2—I3	−69.4 (3)	C33—C34—C35—C36	1.7 (17)
Cu3'—I2—Cu2—P2	−173.7 (6)	C32—C31—C36—C35	−1.7 (14)
Cu3—I2—Cu2—P2	164.6 (3)	P1—C31—C36—C35	−177.3 (8)
Cu3—I2—Cu2—Cu3'	−21.7 (3)	C34—C35—C36—C31	−0.3 (16)
Cu3'—I2—Cu2—Cu3	21.7 (3)	C51—P2—C41—C46	−95.9 (7)
Cu3'—I2—Cu2—I4	−45.6 (6)	C61—P2—C41—C46	156.9 (6)
Cu3—I2—Cu2—I4	−67.3 (3)	Cu2—P2—C41—C46	32.3 (7)
Cu3'—I2—Cu2—I3	59.9 (6)	C51—P2—C41—C42	81.4 (8)
Cu3—I2—Cu2—I3	38.2 (3)	C61—P2—C41—C42	−25.8 (8)
Cu3—I3—Cu2—P2	−161.56 (18)	Cu2—P2—C41—C42	−150.4 (7)
Cu1—I3—Cu2—P2	140.46 (8)	C46—C41—C42—C43	0.4 (14)
Cu3—I3—Cu2—Cu3'	12.1 (2)	P2—C41—C42—C43	−176.8 (7)
Cu1—I3—Cu2—Cu3'	−45.9 (4)	C41—C42—C43—C44	−1.0 (16)
Cu1—I3—Cu2—Cu3	−57.99 (17)	C42—C43—C44—C45	1.6 (16)
Cu3—I3—Cu2—I4	74.28 (17)	C43—C44—C45—C46	−1.5 (16)
Cu1—I3—Cu2—I4	16.30 (4)	C44—C45—C46—C41	0.9 (15)
Cu3—I3—Cu2—I2	−36.24 (17)	C42—C41—C46—C45	−0.4 (13)
Cu1—I3—Cu2—I2	−94.23 (4)	P2—C41—C46—C45	177.0 (7)
Cu3'—I1—Cu3—I2	−63.4 (9)	C61—P2—C51—C56	79.5 (9)
Cu1—I1—Cu3—I2	−142.9 (7)	C41—P2—C51—C56	−27.2 (9)
Cu3'—I1—Cu3—Cu2	52.8 (6)	Cu2—P2—C51—C56	−155.2 (8)
Cu1—I1—Cu3—Cu2	−26.8 (6)	C61—P2—C51—C52	−97.9 (8)
Cu3'—I1—Cu3—Cu1	79.5 (5)	C41—P2—C51—C52	155.4 (7)
Cu3'—I1—Cu3—I3	123.6 (5)	Cu2—P2—C51—C52	27.4 (8)
Cu1—I1—Cu3—I3	44.10 (12)	C56—C51—C52—C53	−2.9 (15)
Cu3'—I2—Cu3—I1	63.9 (8)	P2—C51—C52—C53	174.6 (8)
Cu2—I2—Cu3—I1	146.0 (7)	C51—C52—C53—C54	−0.1 (17)
Cu3'—I2—Cu3—Cu2	−82.1 (5)	C52—C53—C54—C55	3.6 (18)
Cu3'—I2—Cu3—Cu1	−48.5 (5)	C53—C54—C55—C56	−4.2 (19)
Cu2—I2—Cu3—Cu1	33.6 (5)	C54—C55—C56—C51	1.1 (18)
Cu3'—I2—Cu3—I3	−123.3 (5)	C52—C51—C56—C55	2.4 (16)
Cu2—I2—Cu3—I3	−41.21 (14)	P2—C51—C56—C55	−174.9 (9)
P2—Cu2—Cu3—I1	166.4 (3)	C51—P2—C61—C62	176.3 (7)
Cu3'—Cu2—Cu3—I1	−53.3 (6)	C41—P2—C61—C62	−76.4 (7)
I4—Cu2—Cu3—I1	−20.1 (7)	Cu2—P2—C61—C62	49.5 (8)
I2—Cu2—Cu3—I1	−136.6 (9)	C51—P2—C61—C66	−6.7 (8)
I3—Cu2—Cu3—I1	86.1 (7)	C41—P2—C61—C66	100.6 (8)
P2—Cu2—Cu3—I2	−57.0 (8)	Cu2—P2—C61—C66	−133.5 (7)
Cu3'—Cu2—Cu3—I2	83.3 (6)	C66—C61—C62—C63	0.9 (15)
I4—Cu2—Cu3—I2	116.54 (18)	P2—C61—C62—C63	178.0 (8)
I3—Cu2—Cu3—I2	−137.3 (2)	C61—C62—C63—C64	0.9 (16)
P2—Cu2—Cu3—Cu1	142.2 (5)	C62—C63—C64—C65	−1.7 (17)
Cu3'—Cu2—Cu3—Cu1	−77.5 (4)	C63—C64—C65—C66	0.8 (18)
I4—Cu2—Cu3—Cu1	−44.3 (2)	C64—C65—C66—C61	0.9 (17)
I2—Cu2—Cu3—Cu1	−160.8 (4)	C62—C61—C66—C65	−1.7 (15)
I3—Cu2—Cu3—Cu1	61.90 (16)	P2—C61—C66—C65	−178.7 (8)
P2—Cu2—Cu3—I3	80.3 (6)	O91—Li1—O71—C72	56.6 (15)
Cu3'—Cu2—Cu3—I3	−139.4 (5)	O81—Li1—O71—C72	−64.3 (14)
I4—Cu2—Cu3—I3	−106.17 (7)	O101—Li1—O71—C72	−178.7 (11)
I2—Cu2—Cu3—I3	137.3 (2)	O91—Li1—O71—C75	−118.1 (13)
P1—Cu1—Cu3—I1	42.3 (10)	O81—Li1—O71—C75	120.9 (12)
Cu3'—Cu1—Cu3—I1	−85.7 (5)	O101—Li1—O71—C75	6.6 (15)
I4—Cu1—Cu3—I1	−121.50 (19)	C75—O71—C72—C73	−19.1 (19)
I3—Cu1—Cu3—I1	132.4 (2)	Li1—O71—C72—C73	165.4 (14)
P1—Cu1—Cu3—I2	177.1 (3)	O71—C72—C73—C74	22 (2)
Cu3'—Cu1—Cu3—I2	49.1 (6)	C72—C73—C74—C75	−16 (2)
I4—Cu1—Cu3—I2	13.3 (6)	C72—O71—C75—C74	8.7 (17)
I1—Cu1—Cu3—I2	134.8 (8)	Li1—O71—C75—C74	−176.0 (11)
I3—Cu1—Cu3—I2	−92.8 (6)	C73—C74—C75—O71	5 (2)
P1—Cu1—Cu3—Cu2	−152.5 (6)	O91—Li1—O81—C82	19.2 (18)
Cu3'—Cu1—Cu3—Cu2	79.5 (4)	O71—Li1—O81—C82	142.0 (13)
I4—Cu1—Cu3—Cu2	43.7 (2)	O101—Li1—O81—C82	−106.8 (15)
I1—Cu1—Cu3—Cu2	165.2 (4)	O91—Li1—O81—C85	−144.9 (13)
I3—Cu1—Cu3—Cu2	−62.45 (16)	O71—Li1—O81—C85	−22.1 (16)
P1—Cu1—Cu3—I3	−90.1 (8)	O101—Li1—O81—C85	89.1 (15)
Cu3'—Cu1—Cu3—I3	141.9 (5)	C85—O81—C82—C83	−6 (2)
I4—Cu1—Cu3—I3	106.12 (7)	Li1—O81—C82—C83	−172.2 (13)
I1—Cu1—Cu3—I3	−132.4 (2)	O81—C82—C83—C84	16 (2)
Cu1—I3—Cu3—I1	−45.38 (18)	C82—C83—C84—C85	−20 (2)
Cu2—I3—Cu3—I1	−143.1 (4)	C82—O81—C85—C84	−7 (2)
Cu1—I3—Cu3—I2	139.9 (4)	Li1—O81—C85—C84	159.4 (12)
Cu2—I3—Cu3—I2	42.2 (2)	C83—C84—C85—O81	17 (2)
Cu1—I3—Cu3—Cu2	97.73 (18)	O81—Li1—O91—C95	−163.7 (8)
Cu2—I3—Cu3—Cu1	−97.73 (18)	O71—Li1—O91—C95	79.3 (12)
Cu3—I2—Cu3'—I1	−68.0 (15)	O101—Li1—O91—C95	−40.3 (15)
Cu2—I2—Cu3'—I1	−154.2 (15)	O81—Li1—O91—C92	55.3 (13)
Cu3—I2—Cu3'—Cu2	86.2 (5)	O71—Li1—O91—C92	−61.6 (13)
Cu3—I2—Cu3'—Cu1	66.8 (17)	O101—Li1—O91—C92	178.7 (10)
Cu2—I2—Cu3'—Cu1	−19.3 (15)	C95—O91—C92—C93	−19.2 (14)
Cu3—I2—Cu3'—I4	128.9 (6)	Li1—O91—C92—C93	127.3 (10)
Cu2—I2—Cu3'—I4	42.77 (17)	O91—C92—C93—C94	32.6 (13)
Cu3—I1—Cu3'—I2	68.5 (15)	C92—C93—C94—C95	−33.5 (12)
Cu1—I1—Cu3'—I2	157.5 (15)	C92—O91—C95—C94	−2.4 (14)
Cu3—I1—Cu3'—Cu2	−61.5 (15)	Li1—O91—C95—C94	−145.3 (10)
Cu1—I1—Cu3'—Cu2	27.5 (14)	C93—C94—C95—O91	22.9 (13)
Cu3—I1—Cu3'—Cu1	−89.0 (5)	O91—Li1—O101—C102	51.7 (15)
Cu3—I1—Cu3'—I4	−128.9 (6)	O81—Li1—O101—C102	176.1 (8)
Cu1—I1—Cu3'—I4	−39.9 (2)	O71—Li1—O101—C102	−73.1 (12)
P2—Cu2—Cu3'—I2	30 (3)	O91—Li1—O101—C105	−142.4 (11)
Cu3—Cu2—Cu3'—I2	−84.7 (7)	O81—Li1—O101—C105	−18.0 (15)
I4—Cu2—Cu3'—I2	131.6 (5)	O71—Li1—O101—C105	92.8 (12)
I3—Cu2—Cu3'—I2	−120.8 (4)	C105—O101—C102—C103	13.3 (14)
P2—Cu2—Cu3'—I1	175.2 (7)	Li1—O101—C102—C103	−179.2 (11)
Cu3—Cu2—Cu3'—I1	60.9 (15)	O101—C102—C103—C104	2.1 (16)
I4—Cu2—Cu3'—I1	−82.8 (16)	C102—C103—C104—C105	−15.9 (18)
I2—Cu2—Cu3'—I1	146 (2)	C102—O101—C105—C104	−23.4 (14)
I3—Cu2—Cu3'—I1	24.8 (16)	Li1—O101—C105—C104	168.3 (11)
P2—Cu2—Cu3'—Cu1	−159.8 (19)	C103—C104—C105—O101	24.0 (17)
Cu3—Cu2—Cu3'—Cu1	85.9 (5)	C115—O111—C112—C113	−16 (2)
I4—Cu2—Cu3'—Cu1	−57.8 (4)	O111—C112—C113—C114	25 (2)
I2—Cu2—Cu3'—Cu1	170.6 (8)	C112—C113—C114—C115	−25 (2)
I3—Cu2—Cu3'—Cu1	49.8 (4)	C112—O111—C115—C114	0 (2)
P2—Cu2—Cu3'—I4	−102 (2)	C113—C114—C115—O111	16 (2)
Cu3—Cu2—Cu3'—I4	143.7 (5)

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