Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054638/ng2181sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054638/ng2181Isup2.hkl |
CCDC reference: 633975
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.
[Li(C4H8O)4][Cu3I4(C18H15P)2]·C4H8O | Z = 2 |
Mr = 1590.22 | F(000) = 1556 |
Triclinic, P1 | Dx = 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 |
Stoe IPDS-II two-circle diffractometer | 10776 independent reflections |
Radiation source: fine-focus sealed tube | 7978 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.091 |
ω scans | θmax = 25.1°, θmin = 2.4° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −14→14 |
Tmin = 0.519, Tmax = 0.587 | k = −16→16 |
35075 measured reflections | l = −24→24 |
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(Fo2) + (0.0916P)2 + 2.3538P] where P = (Fo2 + 2Fc2)/3 |
10776 reflections | (Δ/σ)max = 0.001 |
650 parameters | Δρmax = 1.61 e Å−3 |
45 restraints | Δρmin = −1.73 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | 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* |
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) |
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) |