Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804007780/wm6013sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804007780/wm6013Isup2.hkl |
CCDC reference: 239046
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.006 Å
- R factor = 0.027
- wR factor = 0.061
- Data-to-parameter ratio = 22.8
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT145_ALERT_4_C su on beta Small or Missing (x 10000) ..... 4 Deg. PLAT146_ALERT_4_C su on gamma Small or Missing (x 10000) ..... 4 Deg. PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... Cu3 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... I5 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... I6 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.64 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.23 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: Nonius KappaCCD; cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: maXus (Mackay et al., 1997).
[K(C16H32O8)2]2[Cu4I6] | Z = 2 |
Mr = 1798.63 | F(000) = 1712 |
Triclinic, P1 | Dx = 2.210 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 14.5859 (1) Å | Cell parameters from 34261 reflections |
b = 14.6371 (1) Å | θ = 4.1–27.5° |
c = 15.6526 (2) Å | µ = 5.19 mm−1 |
α = 67.4428 (5)° | T = 150 K |
β = 69.0664 (4)° | Irregular, colourless |
γ = 64.1181 (4)° | 0.30 × 0.15 × 0.10 mm |
V = 2703.11 (4) Å3 |
Nonius KappaCCD diffractometer | 10176 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.034 |
φ and ω scans | θmax = 27.5°, θmin = 4.1° |
Absorption correction: numerical (HABITUS; Herrendorf & Bärnighausen, 1997). | h = −18→18 |
Tmin = 0.463, Tmax = 0.745 | k = −19→19 |
62318 measured reflections | l = −20→20 |
12337 independent reflections |
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)] = 0.027 | H-atom parameters constrained |
wR(F2) = 0.061 | w = 1/[σ2(Fo2) + (0.0183P)2 + 5.5412P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.002 |
12337 reflections | Δρmax = 1.88 e Å−3 |
541 parameters | Δρmin = −1.68 e Å−3 |
0 restraints |
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 | ||
Cu1 | 0.47688 (4) | 0.98223 (3) | 0.09234 (3) | 0.03212 (11) | |
Cu2 | 0.56173 (4) | 0.79882 (3) | 0.18644 (4) | 0.03470 (12) | |
Cu3 | 0.43845 (4) | 0.69282 (3) | 0.30817 (4) | 0.03554 (12) | |
Cu4 | 0.47587 (4) | 0.48584 (3) | 0.59160 (3) | 0.03046 (11) | |
I1 | 0.388113 (17) | 0.674660 (15) | 0.500264 (14) | 0.01976 (5) | |
I2 | 0.409845 (17) | 0.529752 (16) | 0.302763 (15) | 0.02082 (5) | |
I3 | 0.587750 (17) | 0.956789 (16) | 0.204946 (15) | 0.02238 (5) | |
I4 | 0.616610 (17) | 0.828106 (15) | −0.008095 (14) | 0.02062 (5) | |
I5 | 0.656526 (15) | 0.622931 (15) | 0.290508 (14) | 0.01738 (5) | |
I6 | 0.347578 (16) | 0.866911 (15) | 0.199857 (14) | 0.01794 (5) | |
K1 | 0.87845 (6) | 0.26627 (6) | 0.02007 (5) | 0.02464 (16) | |
C11 | 1.1070 (3) | 0.2811 (3) | −0.1752 (3) | 0.0280 (8) | |
C12 | 1.0491 (3) | 0.3885 (3) | −0.1573 (2) | 0.0283 (8) | |
C13 | 1.0874 (3) | 0.3586 (3) | −0.0104 (3) | 0.0321 (8) | |
C14 | 1.0429 (3) | 0.3262 (3) | 0.0948 (3) | 0.0355 (9) | |
C15 | 1.1006 (3) | 0.1379 (3) | 0.1309 (3) | 0.0311 (8) | |
C16 | 1.0670 (3) | 0.0546 (3) | 0.1296 (3) | 0.0304 (8) | |
C17 | 1.1260 (3) | 0.0583 (3) | −0.0350 (3) | 0.0340 (9) | |
C18 | 1.0867 (3) | 0.1128 (3) | −0.1245 (3) | 0.0350 (9) | |
O11 | 1.00921 (19) | 0.38374 (19) | −0.05819 (17) | 0.0255 (5) | |
O12 | 1.01417 (19) | 0.23531 (19) | 0.12376 (17) | 0.0275 (5) | |
O13 | 1.03883 (19) | 0.07813 (18) | 0.04301 (17) | 0.0259 (5) | |
O14 | 1.03594 (19) | 0.22495 (19) | −0.13803 (17) | 0.0266 (5) | |
C21 | 0.7201 (3) | 0.5316 (3) | −0.0344 (3) | 0.0320 (9) | |
C22 | 0.6853 (3) | 0.5097 (3) | 0.0733 (3) | 0.0310 (8) | |
C23 | 0.7299 (3) | 0.3705 (3) | 0.2107 (2) | 0.0308 (8) | |
C24 | 0.6659 (3) | 0.3047 (3) | 0.2275 (3) | 0.0322 (9) | |
C25 | 0.6729 (3) | 0.1694 (3) | 0.1752 (3) | 0.0288 (8) | |
C26 | 0.6238 (3) | 0.2309 (3) | 0.0904 (3) | 0.0340 (9) | |
C27 | 0.6663 (3) | 0.3273 (3) | −0.0708 (3) | 0.0321 (9) | |
C28 | 0.6417 (3) | 0.4372 (3) | −0.0635 (3) | 0.0302 (8) | |
O21 | 0.7640 (2) | 0.41800 (19) | 0.11250 (17) | 0.0276 (5) | |
O22 | 0.7307 (2) | 0.21937 (17) | 0.18654 (16) | 0.0260 (5) | |
O23 | 0.7043 (2) | 0.24662 (19) | 0.00826 (17) | 0.0289 (6) | |
O24 | 0.7359 (2) | 0.44568 (19) | −0.06682 (17) | 0.0285 (6) | |
K2 | 0.11831 (6) | 0.22973 (6) | 0.48454 (5) | 0.02650 (16) | |
C31 | 0.3518 (3) | 0.0376 (3) | 0.5669 (3) | 0.0342 (9) | |
C32 | 0.2927 (4) | −0.0246 (3) | 0.5681 (3) | 0.0368 (9) | |
C33 | 0.3126 (3) | 0.0022 (3) | 0.4027 (3) | 0.0325 (9) | |
C34 | 0.2645 (3) | 0.0823 (3) | 0.3223 (3) | 0.0316 (9) | |
C35 | 0.3355 (3) | 0.2173 (3) | 0.2773 (3) | 0.0367 (9) | |
C36 | 0.3128 (4) | 0.3165 (3) | 0.3009 (3) | 0.0369 (9) | |
C37 | 0.3715 (3) | 0.2544 (3) | 0.4442 (3) | 0.0394 (10) | |
C38 | 0.3336 (4) | 0.2139 (3) | 0.5493 (3) | 0.0404 (10) | |
O31 | 0.2431 (2) | 0.02166 (19) | 0.48992 (16) | 0.0271 (5) | |
O32 | 0.2441 (2) | 0.18831 (18) | 0.31830 (17) | 0.0264 (5) | |
O33 | 0.2846 (2) | 0.30373 (18) | 0.40119 (17) | 0.0278 (5) | |
O34 | 0.2827 (2) | 0.14026 (19) | 0.57268 (17) | 0.0286 (5) | |
C41 | −0.0812 (3) | 0.3261 (3) | 0.6667 (2) | 0.0308 (8) | |
C42 | −0.1146 (3) | 0.2381 (3) | 0.6766 (3) | 0.0305 (8) | |
C43 | −0.0511 (3) | 0.0877 (3) | 0.6168 (3) | 0.0279 (8) | |
C44 | −0.0919 (3) | 0.1341 (3) | 0.5276 (3) | 0.0292 (8) | |
C45 | −0.0491 (4) | 0.2343 (3) | 0.3665 (3) | 0.0351 (9) | |
C46 | −0.1034 (3) | 0.3466 (3) | 0.3731 (3) | 0.0346 (9) | |
C47 | −0.0782 (3) | 0.4726 (3) | 0.4159 (3) | 0.0290 (8) | |
C48 | −0.1255 (3) | 0.4497 (3) | 0.5214 (3) | 0.0296 (8) | |
O41 | −0.02552 (19) | 0.15975 (18) | 0.63709 (17) | 0.0255 (5) | |
O42 | −0.01199 (19) | 0.16256 (18) | 0.44931 (16) | 0.0259 (5) | |
O43 | −0.03058 (19) | 0.38011 (19) | 0.38279 (17) | 0.0259 (5) | |
O44 | −0.04389 (19) | 0.37664 (19) | 0.56947 (16) | 0.0254 (5) | |
H11A | 1.1639 | 0.2432 | −0.1435 | 0.034* | |
H11B | 1.1339 | 0.2878 | −0.2421 | 0.034* | |
H12A | 0.9918 | 0.4233 | −0.1883 | 0.034* | |
H12B | 1.0963 | 0.4272 | −0.1854 | 0.034* | |
H13A | 1.1478 | 0.3014 | −0.0290 | 0.039* | |
H13B | 1.1066 | 0.4194 | −0.0276 | 0.039* | |
H14A | 0.9820 | 0.3845 | 0.1107 | 0.043* | |
H14B | 1.0946 | 0.3120 | 0.1270 | 0.043* | |
H15A | 1.1580 | 0.1465 | 0.0778 | 0.037* | |
H15B | 1.1215 | 0.1189 | 0.1889 | 0.037* | |
H16A | 1.0073 | 0.0508 | 0.1814 | 0.037* | |
H16B | 1.1233 | −0.0119 | 0.1388 | 0.037* | |
H17A | 1.1758 | 0.0858 | −0.0370 | 0.041* | |
H17B | 1.1584 | −0.0163 | −0.0278 | 0.041* | |
H18A | 1.0384 | 0.0830 | −0.1219 | 0.042* | |
H18B | 1.1456 | 0.0998 | −0.1770 | 0.042* | |
H21A | 0.7849 | 0.5438 | −0.0533 | 0.038* | |
H21B | 0.6682 | 0.5939 | −0.0622 | 0.038* | |
H22A | 0.6203 | 0.4971 | 0.0953 | 0.037* | |
H22B | 0.6771 | 0.5676 | 0.0934 | 0.037* | |
H23A | 0.7900 | 0.3248 | 0.2372 | 0.037* | |
H23B | 0.6882 | 0.4246 | 0.2431 | 0.037* | |
H24A | 0.6083 | 0.3472 | 0.1970 | 0.039* | |
H24B | 0.6397 | 0.2780 | 0.2942 | 0.039* | |
H25A | 0.7192 | 0.1014 | 0.1660 | 0.035* | |
H25B | 0.6181 | 0.1610 | 0.2310 | 0.035* | |
H26A | 0.5735 | 0.2979 | 0.0992 | 0.041* | |
H26B | 0.5899 | 0.1923 | 0.0824 | 0.041* | |
H27A | 0.7177 | 0.3177 | −0.1286 | 0.039* | |
H27B | 0.6032 | 0.3230 | −0.0726 | 0.039* | |
H28A | 0.5926 | 0.4471 | −0.0046 | 0.036* | |
H28B | 0.6127 | 0.4903 | −0.1156 | 0.036* | |
H31A | 0.4044 | 0.0424 | 0.5087 | 0.041* | |
H31B | 0.3846 | 0.0036 | 0.6198 | 0.041* | |
H32A | 0.2400 | −0.0269 | 0.6263 | 0.044* | |
H32B | 0.3400 | −0.0950 | 0.5670 | 0.044* | |
H33A | 0.3776 | 0.0083 | 0.3969 | 0.039* | |
H33B | 0.3250 | −0.0677 | 0.4023 | 0.039* | |
H34A | 0.1997 | 0.0743 | 0.3305 | 0.038* | |
H34B | 0.3110 | 0.0674 | 0.2641 | 0.038* | |
H35A | 0.3925 | 0.1615 | 0.3036 | 0.044* | |
H35B | 0.3530 | 0.2283 | 0.2098 | 0.044* | |
H36A | 0.2561 | 0.3708 | 0.2732 | 0.044* | |
H36B | 0.3740 | 0.3363 | 0.2735 | 0.044* | |
H37A | 0.4216 | 0.1969 | 0.4182 | 0.047* | |
H37B | 0.4031 | 0.3050 | 0.4313 | 0.047* | |
H38A | 0.2858 | 0.2733 | 0.5737 | 0.049* | |
H38B | 0.3931 | 0.1799 | 0.5773 | 0.049* | |
H41A | −0.0260 | 0.2964 | 0.6996 | 0.037* | |
H41B | −0.1398 | 0.3770 | 0.6959 | 0.037* | |
H42A | −0.1680 | 0.2648 | 0.6422 | 0.037* | |
H42B | −0.1408 | 0.2069 | 0.7422 | 0.037* | |
H43A | 0.0105 | 0.0270 | 0.6085 | 0.033* | |
H43B | −0.1038 | 0.0662 | 0.6689 | 0.033* | |
H44A | −0.1530 | 0.1960 | 0.5329 | 0.035* | |
H44B | −0.1089 | 0.0836 | 0.5169 | 0.035* | |
H45A | 0.0092 | 0.2334 | 0.3125 | 0.042* | |
H45B | −0.0973 | 0.2131 | 0.3565 | 0.042* | |
H46A | −0.1604 | 0.3497 | 0.4282 | 0.041* | |
H46B | −0.1296 | 0.3924 | 0.3174 | 0.041* | |
H47A | −0.0263 | 0.5026 | 0.4032 | 0.035* | |
H47B | −0.1327 | 0.5230 | 0.3834 | 0.035* | |
H48A | −0.1778 | 0.4193 | 0.5367 | 0.036* | |
H48B | −0.1566 | 0.5133 | 0.5413 | 0.036* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0456 (3) | 0.0172 (2) | 0.0340 (3) | −0.0076 (2) | −0.0243 (2) | 0.00278 (18) |
Cu2 | 0.0448 (3) | 0.0151 (2) | 0.0482 (3) | −0.0098 (2) | −0.0300 (2) | 0.00449 (19) |
Cu3 | 0.0492 (3) | 0.0165 (2) | 0.0450 (3) | −0.0119 (2) | −0.0309 (2) | 0.00662 (19) |
Cu4 | 0.0437 (3) | 0.0178 (2) | 0.0307 (2) | −0.0069 (2) | −0.0237 (2) | 0.00209 (18) |
I1 | 0.02373 (11) | 0.01329 (10) | 0.01498 (10) | −0.00122 (8) | −0.00473 (8) | −0.00223 (8) |
I2 | 0.02554 (12) | 0.01789 (10) | 0.02427 (11) | −0.00918 (9) | −0.01158 (9) | −0.00369 (8) |
I3 | 0.02786 (12) | 0.01916 (11) | 0.02670 (11) | −0.01086 (9) | −0.01158 (9) | −0.00481 (9) |
I4 | 0.02445 (12) | 0.01306 (10) | 0.01611 (10) | −0.00165 (8) | −0.00364 (8) | −0.00220 (8) |
I5 | 0.01651 (11) | 0.01301 (10) | 0.02121 (10) | −0.00554 (8) | −0.00680 (8) | −0.00043 (8) |
I6 | 0.01653 (11) | 0.01358 (10) | 0.02161 (11) | −0.00553 (8) | −0.00717 (8) | 0.00030 (8) |
K1 | 0.0148 (4) | 0.0278 (4) | 0.0278 (4) | −0.0046 (3) | −0.0031 (3) | −0.0089 (3) |
C11 | 0.0250 (19) | 0.0301 (19) | 0.0255 (18) | −0.0131 (16) | 0.0020 (14) | −0.0070 (15) |
C12 | 0.028 (2) | 0.0250 (18) | 0.0261 (18) | −0.0112 (16) | −0.0062 (15) | 0.0007 (15) |
C13 | 0.036 (2) | 0.029 (2) | 0.037 (2) | −0.0169 (17) | −0.0169 (17) | 0.0005 (16) |
C14 | 0.049 (3) | 0.033 (2) | 0.038 (2) | −0.0220 (19) | −0.0181 (19) | −0.0064 (17) |
C15 | 0.031 (2) | 0.0277 (19) | 0.033 (2) | −0.0091 (16) | −0.0181 (16) | 0.0021 (15) |
C16 | 0.033 (2) | 0.0225 (18) | 0.0293 (19) | −0.0087 (16) | −0.0126 (16) | 0.0035 (15) |
C17 | 0.033 (2) | 0.0218 (18) | 0.033 (2) | −0.0042 (16) | 0.0020 (16) | −0.0078 (16) |
C18 | 0.047 (2) | 0.029 (2) | 0.029 (2) | −0.0176 (18) | 0.0025 (17) | −0.0133 (16) |
O11 | 0.0230 (13) | 0.0262 (13) | 0.0250 (12) | −0.0078 (10) | −0.0072 (10) | −0.0038 (10) |
O12 | 0.0304 (14) | 0.0260 (13) | 0.0290 (13) | −0.0116 (11) | −0.0117 (11) | −0.0038 (10) |
O13 | 0.0252 (13) | 0.0246 (13) | 0.0265 (13) | −0.0093 (10) | −0.0048 (10) | −0.0058 (10) |
O14 | 0.0267 (13) | 0.0262 (13) | 0.0255 (13) | −0.0117 (11) | −0.0038 (10) | −0.0047 (10) |
C21 | 0.046 (2) | 0.0207 (18) | 0.032 (2) | −0.0154 (17) | −0.0103 (17) | −0.0034 (15) |
C22 | 0.043 (2) | 0.0207 (18) | 0.030 (2) | −0.0056 (16) | −0.0139 (17) | −0.0084 (15) |
C23 | 0.051 (2) | 0.0254 (18) | 0.0207 (17) | −0.0122 (17) | −0.0129 (17) | −0.0081 (14) |
C24 | 0.044 (2) | 0.0241 (18) | 0.0224 (18) | −0.0106 (17) | 0.0018 (16) | −0.0098 (15) |
C25 | 0.040 (2) | 0.0207 (17) | 0.0299 (19) | −0.0166 (16) | −0.0068 (16) | −0.0046 (15) |
C26 | 0.036 (2) | 0.033 (2) | 0.038 (2) | −0.0180 (18) | −0.0106 (17) | −0.0060 (17) |
C27 | 0.046 (2) | 0.033 (2) | 0.0255 (19) | −0.0161 (18) | −0.0185 (17) | −0.0033 (15) |
C28 | 0.035 (2) | 0.0263 (19) | 0.0268 (19) | −0.0047 (16) | −0.0174 (16) | −0.0024 (15) |
O21 | 0.0375 (15) | 0.0236 (12) | 0.0239 (12) | −0.0123 (11) | −0.0092 (11) | −0.0046 (10) |
O22 | 0.0369 (15) | 0.0169 (12) | 0.0252 (12) | −0.0078 (11) | −0.0091 (11) | −0.0067 (10) |
O23 | 0.0363 (15) | 0.0261 (13) | 0.0262 (13) | −0.0094 (11) | −0.0128 (11) | −0.0055 (10) |
O24 | 0.0394 (15) | 0.0273 (13) | 0.0232 (12) | −0.0156 (12) | −0.0072 (11) | −0.0066 (10) |
K2 | 0.0163 (4) | 0.0311 (4) | 0.0295 (4) | −0.0049 (3) | −0.0027 (3) | −0.0118 (3) |
C31 | 0.044 (2) | 0.0268 (19) | 0.033 (2) | −0.0074 (18) | −0.0218 (18) | −0.0026 (16) |
C32 | 0.058 (3) | 0.0257 (19) | 0.029 (2) | −0.0176 (19) | −0.0211 (19) | 0.0035 (16) |
C33 | 0.043 (2) | 0.0196 (18) | 0.035 (2) | −0.0071 (17) | −0.0116 (18) | −0.0092 (15) |
C34 | 0.044 (2) | 0.0242 (18) | 0.0286 (19) | −0.0101 (17) | −0.0074 (17) | −0.0127 (15) |
C35 | 0.049 (3) | 0.036 (2) | 0.0259 (19) | −0.024 (2) | 0.0036 (17) | −0.0102 (17) |
C36 | 0.058 (3) | 0.031 (2) | 0.0241 (19) | −0.024 (2) | −0.0056 (18) | −0.0031 (16) |
C37 | 0.043 (2) | 0.035 (2) | 0.045 (2) | −0.023 (2) | −0.022 (2) | 0.0053 (18) |
C38 | 0.059 (3) | 0.037 (2) | 0.042 (2) | −0.025 (2) | −0.027 (2) | −0.0027 (18) |
O31 | 0.0344 (15) | 0.0264 (13) | 0.0229 (12) | −0.0132 (11) | −0.0088 (11) | −0.0039 (10) |
O32 | 0.0352 (14) | 0.0200 (12) | 0.0253 (13) | −0.0080 (11) | −0.0080 (11) | −0.0082 (10) |
O33 | 0.0371 (15) | 0.0231 (12) | 0.0246 (13) | −0.0095 (11) | −0.0111 (11) | −0.0051 (10) |
O34 | 0.0361 (15) | 0.0248 (13) | 0.0260 (13) | −0.0119 (11) | −0.0091 (11) | −0.0046 (10) |
C41 | 0.040 (2) | 0.030 (2) | 0.0225 (18) | −0.0145 (17) | −0.0033 (16) | −0.0083 (15) |
C42 | 0.032 (2) | 0.0264 (19) | 0.0271 (19) | −0.0110 (16) | 0.0024 (15) | −0.0083 (15) |
C43 | 0.030 (2) | 0.0203 (17) | 0.0289 (19) | −0.0086 (15) | −0.0068 (15) | −0.0024 (14) |
C44 | 0.027 (2) | 0.0274 (19) | 0.035 (2) | −0.0103 (16) | −0.0106 (16) | −0.0074 (16) |
C45 | 0.055 (3) | 0.030 (2) | 0.029 (2) | −0.0133 (19) | −0.0232 (18) | −0.0048 (16) |
C46 | 0.041 (2) | 0.0268 (19) | 0.042 (2) | −0.0125 (18) | −0.0279 (19) | 0.0010 (17) |
C47 | 0.036 (2) | 0.0200 (17) | 0.033 (2) | −0.0110 (16) | −0.0120 (16) | −0.0035 (15) |
C48 | 0.027 (2) | 0.0216 (18) | 0.034 (2) | −0.0012 (15) | −0.0080 (16) | −0.0084 (15) |
O41 | 0.0250 (13) | 0.0249 (13) | 0.0267 (13) | −0.0092 (11) | −0.0053 (10) | −0.0069 (10) |
O42 | 0.0284 (13) | 0.0246 (13) | 0.0234 (12) | −0.0065 (11) | −0.0103 (10) | −0.0044 (10) |
O43 | 0.0285 (14) | 0.0267 (13) | 0.0267 (13) | −0.0124 (11) | −0.0089 (10) | −0.0058 (10) |
O44 | 0.0287 (13) | 0.0263 (13) | 0.0226 (12) | −0.0125 (11) | −0.0060 (10) | −0.0047 (10) |
Cu1—Cu2 | 2.5053 (6) | C35—C36 | 1.503 (5) |
Cu1—I4i | 2.5449 (5) | C36—O33 | 1.432 (4) |
Cu1—Cu1i | 2.6156 (9) | C37—O33 | 1.421 (5) |
Cu1—I3 | 2.6207 (5) | C37—C38 | 1.500 (6) |
Cu1—I6 | 2.7514 (5) | C38—O34 | 1.432 (4) |
Cu1—I4 | 2.8516 (5) | C41—O44 | 1.434 (4) |
Cu2—I5 | 2.5451 (5) | C41—C42 | 1.503 (5) |
Cu2—I3 | 2.6330 (5) | C42—O41 | 1.434 (4) |
Cu2—Cu3 | 2.6439 (7) | C43—O41 | 1.427 (4) |
Cu2—I4 | 2.7665 (6) | C43—C44 | 1.509 (5) |
Cu2—I6 | 2.7871 (5) | C44—O42 | 1.430 (4) |
Cu3—Cu4ii | 2.5024 (6) | C45—O42 | 1.428 (4) |
Cu3—I6 | 2.5431 (5) | C45—C46 | 1.508 (5) |
Cu3—I2 | 2.6320 (5) | C46—O43 | 1.421 (4) |
Cu3—I1 | 2.7624 (6) | C47—O43 | 1.429 (4) |
Cu3—I5 | 2.8264 (6) | C47—C48 | 1.510 (5) |
Cu4—Cu3ii | 2.5024 (6) | C48—O44 | 1.428 (4) |
Cu4—I1 | 2.5511 (5) | C11—H11A | 0.9600 |
Cu4—Cu4ii | 2.6059 (9) | C11—H11B | 0.9600 |
Cu4—I2ii | 2.6293 (5) | C12—H12A | 0.9600 |
Cu4—I5ii | 2.7483 (5) | C12—H12B | 0.9600 |
Cu4—I1ii | 2.8296 (5) | C13—H13A | 0.9601 |
I1—Cu4ii | 2.8296 (5) | C13—H13B | 0.9599 |
I2—Cu4ii | 2.6293 (5) | C14—H14A | 0.9599 |
I4—Cu1i | 2.5450 (5) | C14—H14B | 0.9600 |
I5—Cu4ii | 2.7483 (5) | C15—H15A | 0.9600 |
K1—O21 | 2.705 (2) | C15—H15B | 0.9600 |
K1—O13 | 2.721 (2) | C16—H16A | 0.9600 |
K1—O23 | 2.754 (3) | C16—H16B | 0.9600 |
K1—O24 | 2.754 (3) | C17—H17A | 0.9600 |
K1—O14 | 2.764 (2) | C17—H17B | 0.9599 |
K1—O11 | 2.770 (2) | C18—H18A | 0.9599 |
K1—O12 | 2.776 (3) | C18—H18B | 0.9599 |
K1—O22 | 2.795 (3) | C21—H21A | 0.9600 |
K1—C23 | 3.451 (4) | C21—H21B | 0.9600 |
K1—C16 | 3.458 (4) | C22—H22A | 0.9599 |
K1—C27 | 3.487 (4) | C22—H22B | 0.9599 |
K1—C21 | 3.490 (4) | C23—H23A | 0.9599 |
C11—O14 | 1.426 (4) | C23—H23B | 0.9599 |
C11—C12 | 1.508 (5) | C24—H24A | 0.9600 |
C12—O11 | 1.434 (4) | C24—H24B | 0.9600 |
C13—O11 | 1.424 (4) | C25—H25A | 0.9599 |
C13—C14 | 1.505 (5) | C25—H25B | 0.9600 |
C14—O12 | 1.428 (4) | C26—H26A | 0.9600 |
C15—O12 | 1.430 (4) | C26—H26B | 0.9600 |
C15—C16 | 1.510 (5) | C27—H27A | 0.9599 |
C16—O13 | 1.428 (4) | C27—H27B | 0.9601 |
C17—O13 | 1.426 (4) | C28—H28A | 0.9600 |
C17—C18 | 1.498 (6) | C28—H28B | 0.9601 |
C18—O14 | 1.440 (4) | C31—H31A | 0.9600 |
C21—O24 | 1.429 (4) | C31—H31B | 0.9600 |
C21—C22 | 1.524 (5) | C32—H32A | 0.9600 |
C22—O21 | 1.421 (4) | C32—H32B | 0.9599 |
C23—O21 | 1.424 (4) | C33—H33A | 0.9600 |
C23—C24 | 1.511 (5) | C33—H33B | 0.9601 |
C24—O22 | 1.419 (4) | C34—H34A | 0.9601 |
C25—O22 | 1.421 (4) | C34—H34B | 0.9600 |
C25—C26 | 1.512 (5) | C35—H35A | 0.9600 |
C26—O23 | 1.420 (4) | C35—H35B | 0.9601 |
C27—O23 | 1.426 (4) | C36—H36A | 0.9600 |
C27—C28 | 1.530 (5) | C36—H36B | 0.9600 |
C28—O24 | 1.414 (4) | C37—H37A | 0.9599 |
K2—O32 | 2.708 (2) | C37—H37B | 0.9601 |
K2—O44 | 2.737 (2) | C38—H38A | 0.9600 |
K2—O41 | 2.752 (2) | C38—H38B | 0.9600 |
K2—O34 | 2.757 (3) | C41—H41A | 0.9599 |
K2—O31 | 2.769 (3) | C41—H41B | 0.9600 |
K2—O42 | 2.771 (3) | C42—H42A | 0.9599 |
K2—O33 | 2.775 (3) | C42—H42B | 0.9601 |
K2—O43 | 2.776 (3) | C43—H43A | 0.9599 |
K2—C34 | 3.459 (4) | C43—H43B | 0.9600 |
K2—C41 | 3.487 (4) | C44—H44A | 0.9599 |
K2—C43 | 3.499 (4) | C44—H44B | 0.9600 |
K2—C45 | 3.517 (4) | C45—H45A | 0.9600 |
C31—O34 | 1.414 (4) | C45—H45B | 0.9601 |
C31—C32 | 1.494 (5) | C46—H46A | 0.9599 |
C32—O31 | 1.431 (4) | C46—H46B | 0.9600 |
C33—O31 | 1.425 (4) | C47—H47A | 0.9600 |
C33—C34 | 1.493 (5) | C47—H47B | 0.9601 |
C34—O32 | 1.426 (4) | C48—H48A | 0.9600 |
C35—O32 | 1.429 (5) | C48—H48B | 0.9600 |
Cu2—Cu1—I4i | 175.85 (3) | O31—K2—C45 | 93.65 (8) |
Cu2—Cu1—Cu1i | 117.07 (3) | O42—K2—C45 | 22.49 (8) |
I4i—Cu1—Cu1i | 67.070 (18) | O33—K2—C45 | 126.34 (9) |
Cu2—Cu1—I3 | 61.768 (15) | O43—K2—C45 | 42.43 (8) |
I4i—Cu1—I3 | 116.131 (18) | C34—K2—C45 | 70.92 (10) |
Cu1i—Cu1—I3 | 130.17 (3) | C41—K2—C45 | 95.38 (10) |
Cu2—Cu1—I6 | 63.837 (16) | C43—K2—C45 | 63.13 (9) |
I4i—Cu1—I6 | 114.459 (19) | O34—C31—C32 | 109.8 (3) |
Cu1i—Cu1—I6 | 118.00 (3) | O31—C32—C31 | 112.6 (3) |
I3—Cu1—I6 | 105.582 (17) | O31—C32—K2 | 47.65 (16) |
Cu2—Cu1—I4 | 61.787 (16) | C31—C32—K2 | 81.9 (2) |
I4i—Cu1—I4 | 122.351 (18) | O31—C33—C34 | 108.9 (3) |
Cu1i—Cu1—I4 | 55.281 (17) | O32—C34—C33 | 113.6 (3) |
I3—Cu1—I4 | 101.458 (17) | O32—C34—K2 | 47.50 (15) |
I6—Cu1—I4 | 93.507 (14) | C33—C34—K2 | 84.5 (2) |
Cu1—Cu2—I5 | 172.85 (2) | O32—C35—C36 | 108.3 (3) |
Cu1—Cu2—I3 | 61.272 (15) | O33—C36—C35 | 112.4 (3) |
I5—Cu2—I3 | 111.575 (18) | O33—C36—K2 | 47.78 (17) |
Cu1—Cu2—Cu3 | 117.64 (2) | C35—C36—K2 | 81.9 (2) |
I5—Cu2—Cu3 | 65.974 (16) | O33—C37—C38 | 108.8 (3) |
I3—Cu2—Cu3 | 127.11 (2) | O34—C38—C37 | 112.7 (3) |
Cu1—Cu2—I4 | 65.273 (16) | O34—C38—K2 | 47.20 (17) |
I5—Cu2—I4 | 118.52 (2) | C37—C38—K2 | 83.7 (2) |
I3—Cu2—I4 | 103.425 (17) | C33—O31—C32 | 113.8 (3) |
Cu3—Cu2—I4 | 124.65 (2) | C33—O31—K2 | 116.36 (19) |
Cu1—Cu2—I6 | 62.380 (16) | C32—O31—K2 | 109.9 (2) |
I5—Cu2—I6 | 121.723 (19) | C34—O32—C35 | 113.0 (3) |
I3—Cu2—I6 | 104.243 (17) | C34—O32—K2 | 109.6 (2) |
Cu3—Cu2—I6 | 55.766 (15) | C35—O32—K2 | 119.6 (2) |
I4—Cu2—I6 | 94.612 (16) | C37—O33—C36 | 114.0 (3) |
Cu4ii—Cu3—I6 | 175.33 (2) | C37—O33—K2 | 118.5 (2) |
Cu4ii—Cu3—I2 | 61.544 (15) | C36—O33—K2 | 109.8 (2) |
I6—Cu3—I2 | 113.848 (19) | C31—O34—C38 | 114.3 (3) |
Cu4ii—Cu3—Cu2 | 117.00 (3) | C31—O34—K2 | 117.2 (2) |
I6—Cu3—Cu2 | 64.971 (15) | C38—O34—K2 | 110.4 (2) |
I2—Cu3—Cu2 | 130.55 (3) | O44—C41—C42 | 112.6 (3) |
Cu4ii—Cu3—I1 | 64.802 (16) | O44—C41—K2 | 47.76 (15) |
I6—Cu3—I1 | 118.31 (2) | C42—C41—K2 | 83.41 (19) |
I2—Cu3—I1 | 103.286 (17) | O41—C42—C41 | 108.4 (3) |
Cu2—Cu3—I1 | 120.91 (2) | O41—C43—C44 | 113.1 (3) |
Cu4ii—Cu3—I5 | 61.742 (16) | O41—C43—K2 | 47.82 (15) |
I6—Cu3—I5 | 120.286 (19) | C44—C43—K2 | 83.7 (2) |
I2—Cu3—I5 | 103.675 (17) | O42—C44—C43 | 108.3 (3) |
Cu2—Cu3—I5 | 55.332 (15) | O42—C45—C46 | 113.0 (3) |
I1—Cu3—I5 | 94.392 (15) | O42—C45—K2 | 47.94 (16) |
Cu3ii—Cu4—I1 | 174.98 (2) | C46—C45—K2 | 82.9 (2) |
Cu3ii—Cu4—Cu4ii | 117.79 (3) | O43—C46—C45 | 108.6 (3) |
I1—Cu4—Cu4ii | 66.546 (17) | O43—C47—C48 | 112.6 (3) |
Cu3ii—Cu4—I2ii | 61.654 (15) | O43—C47—K2 | 48.09 (16) |
I1—Cu4—I2ii | 113.920 (18) | C48—C47—K2 | 82.7 (2) |
Cu4ii—Cu4—I2ii | 127.91 (3) | O44—C48—C47 | 108.1 (3) |
Cu3ii—Cu4—I5ii | 64.938 (16) | C43—O41—C42 | 114.1 (3) |
I1—Cu4—I5ii | 115.647 (19) | C43—O41—K2 | 109.57 (19) |
Cu4ii—Cu4—I5ii | 120.75 (3) | C42—O41—K2 | 117.05 (19) |
I2ii—Cu4—I5ii | 105.932 (16) | C45—O42—C44 | 114.0 (3) |
Cu3ii—Cu4—I1ii | 62.047 (16) | C45—O42—K2 | 109.6 (2) |
I1—Cu4—I1ii | 122.346 (17) | C44—O42—K2 | 117.25 (19) |
Cu4ii—Cu4—I1ii | 55.800 (17) | C46—O43—C47 | 113.7 (3) |
I2ii—Cu4—I1ii | 101.552 (17) | C46—O43—K2 | 117.3 (2) |
I5ii—Cu4—I1ii | 94.628 (14) | C47—O43—K2 | 109.4 (2) |
Cu4—I1—Cu3 | 110.755 (16) | C48—O44—C41 | 113.6 (3) |
Cu4—I1—Cu4ii | 57.654 (17) | C48—O44—K2 | 118.91 (19) |
Cu3—I1—Cu4ii | 53.151 (13) | C41—O44—K2 | 109.4 (2) |
Cu4ii—I2—Cu3 | 56.801 (14) | O14—C11—H11A | 109.4 |
Cu1—I3—Cu2 | 56.961 (14) | C12—C11—H11A | 109.7 |
Cu1i—I4—Cu2 | 110.588 (16) | O14—C11—H11B | 109.6 |
Cu1i—I4—Cu1 | 57.649 (18) | C12—C11—H11B | 110.3 |
Cu2—I4—Cu1 | 52.940 (13) | H11A—C11—H11B | 109.5 |
Cu2—I5—Cu4ii | 111.948 (16) | O11—C12—H12A | 109.2 |
Cu2—I5—Cu3 | 58.693 (16) | C11—C12—H12A | 107.4 |
Cu4ii—I5—Cu3 | 53.323 (13) | K1—C12—H12A | 83.2 |
Cu3—I6—Cu1 | 112.588 (17) | O11—C12—H12B | 109.7 |
Cu3—I6—Cu2 | 59.263 (16) | C11—C12—H12B | 107.9 |
Cu1—I6—Cu2 | 53.783 (14) | K1—C12—H12B | 158.4 |
O21—K1—O13 | 137.84 (8) | H12A—C12—H12B | 109.5 |
O21—K1—O23 | 93.37 (8) | O11—C13—H13A | 109.4 |
O13—K1—O23 | 111.79 (8) | C14—C13—H13A | 109.8 |
O21—K1—O24 | 62.48 (7) | O11—C13—H13B | 109.1 |
O13—K1—O24 | 159.29 (8) | C14—C13—H13B | 111.0 |
O23—K1—O24 | 62.83 (7) | H13A—C13—H13B | 109.5 |
O21—K1—O14 | 141.76 (8) | O12—C14—H14A | 109.2 |
O13—K1—O14 | 62.02 (7) | C13—C14—H14A | 107.6 |
O23—K1—O14 | 108.47 (8) | K1—C14—H14A | 86.2 |
O24—K1—O14 | 99.62 (7) | O12—C14—H14B | 109.5 |
O21—K1—O11 | 81.67 (7) | C13—C14—H14B | 108.0 |
O13—K1—O11 | 93.79 (7) | K1—C14—H14B | 156.4 |
O23—K1—O11 | 145.15 (8) | H14A—C14—H14B | 109.5 |
O24—K1—O11 | 84.78 (7) | O12—C15—H15A | 109.1 |
O14—K1—O11 | 62.35 (7) | C16—C15—H15A | 109.8 |
O21—K1—O12 | 78.69 (8) | O12—C15—H15B | 109.3 |
O13—K1—O12 | 62.80 (7) | C16—C15—H15B | 110.8 |
O23—K1—O12 | 151.13 (8) | H15A—C15—H15B | 109.5 |
O24—K1—O12 | 132.14 (7) | O13—C16—H16A | 108.9 |
O14—K1—O12 | 94.01 (8) | C15—C16—H16A | 107.6 |
O11—K1—O12 | 61.75 (7) | K1—C16—H16A | 82.1 |
O21—K1—O22 | 63.06 (7) | O13—C16—H16B | 109.7 |
O13—K1—O22 | 99.62 (7) | C15—C16—H16B | 108.5 |
O23—K1—O22 | 60.75 (7) | K1—C16—H16B | 157.9 |
O24—K1—O22 | 94.61 (7) | H16A—C16—H16B | 109.5 |
O14—K1—O22 | 155.18 (7) | O13—C17—H17A | 109.6 |
O11—K1—O22 | 139.78 (7) | C18—C17—H17A | 109.6 |
O12—K1—O22 | 91.33 (7) | O13—C17—H17B | 109.5 |
O21—K1—C23 | 22.90 (8) | C18—C17—H17B | 110.4 |
O13—K1—C23 | 120.46 (8) | H17A—C17—H17B | 109.5 |
O23—K1—C23 | 89.45 (9) | O14—C18—H18A | 109.6 |
O24—K1—C23 | 80.13 (8) | C17—C18—H18A | 108.3 |
O14—K1—C23 | 159.89 (9) | K1—C18—H18A | 86.9 |
O11—K1—C23 | 97.74 (8) | O14—C18—H18B | 108.9 |
O12—K1—C23 | 72.41 (9) | C17—C18—H18B | 107.9 |
O22—K1—C23 | 43.17 (8) | K1—C18—H18B | 155.8 |
O21—K1—C16 | 114.83 (9) | H18A—C18—H18B | 109.5 |
O13—K1—C16 | 23.01 (8) | O24—C21—H21A | 109.0 |
O23—K1—C16 | 121.87 (8) | C22—C21—H21A | 107.1 |
O24—K1—C16 | 175.17 (8) | K1—C21—H21A | 83.8 |
O14—K1—C16 | 80.16 (8) | O24—C21—H21B | 109.6 |
O11—K1—C16 | 90.88 (8) | C22—C21—H21B | 108.8 |
O12—K1—C16 | 43.27 (8) | K1—C21—H21B | 157.8 |
O22—K1—C16 | 87.32 (8) | H21A—C21—H21B | 109.5 |
C23—K1—C16 | 98.40 (9) | O21—C22—H22A | 109.4 |
O21—K1—C27 | 90.15 (9) | C21—C22—H22A | 109.9 |
O13—K1—C27 | 125.72 (8) | O21—C22—H22B | 109.2 |
O23—K1—C27 | 22.75 (8) | C21—C22—H22B | 111.2 |
O24—K1—C27 | 43.03 (8) | H22A—C22—H22B | 109.5 |
O14—K1—C27 | 98.14 (9) | O21—C23—H23A | 109.2 |
O11—K1—C27 | 122.41 (8) | C24—C23—H23A | 107.6 |
O12—K1—C27 | 167.59 (9) | K1—C23—H23A | 83.5 |
O22—K1—C27 | 78.65 (8) | O21—C23—H23B | 109.3 |
C23—K1—C27 | 95.20 (10) | C24—C23—H23B | 108.6 |
C16—K1—C27 | 141.80 (9) | K1—C23—H23B | 156.9 |
O21—K1—C21 | 42.85 (8) | H23A—C23—H23B | 109.5 |
O13—K1—C21 | 166.57 (9) | O22—C24—H24A | 109.1 |
O23—K1—C21 | 80.18 (8) | C23—C24—H24A | 109.2 |
O24—K1—C21 | 22.79 (8) | O22—C24—H24B | 109.7 |
O14—K1—C21 | 109.29 (8) | C23—C24—H24B | 110.9 |
O11—K1—C21 | 72.81 (8) | H24A—C24—H24B | 109.5 |
O12—K1—C21 | 109.80 (8) | O22—C25—H25A | 109.0 |
O22—K1—C21 | 91.52 (8) | C26—C25—H25A | 107.6 |
C23—K1—C21 | 63.82 (9) | O22—C25—H25B | 109.7 |
C16—K1—C21 | 152.95 (9) | C26—C25—H25B | 108.2 |
C27—K1—C21 | 63.70 (9) | H25A—C25—H25B | 109.5 |
O14—C11—C12 | 108.4 (3) | O23—C26—H26A | 109.8 |
O11—C12—C11 | 113.0 (3) | C25—C26—H26A | 109.8 |
O11—C12—K1 | 48.68 (15) | O23—C26—H26B | 109.1 |
C11—C12—K1 | 83.62 (19) | C25—C26—H26B | 110.4 |
O11—C13—C14 | 108.0 (3) | H26A—C26—H26B | 109.5 |
O12—C14—C13 | 113.0 (3) | O23—C27—H27A | 109.7 |
O12—C14—K1 | 47.33 (16) | C28—C27—H27A | 108.6 |
C13—C14—K1 | 82.6 (2) | K1—C27—H27A | 85.0 |
O12—C15—C16 | 108.4 (3) | O23—C27—H27B | 108.8 |
O13—C16—C15 | 112.5 (3) | C28—C27—H27B | 108.5 |
O13—C16—K1 | 48.13 (15) | K1—C27—H27B | 157.0 |
C15—C16—K1 | 84.6 (2) | H27A—C27—H27B | 109.5 |
O13—C17—C18 | 108.1 (3) | O24—C28—H28A | 109.8 |
O14—C18—C17 | 112.6 (3) | C27—C28—H28A | 109.7 |
O14—C18—K1 | 47.48 (15) | O24—C28—H28B | 109.2 |
C17—C18—K1 | 82.2 (2) | C27—C28—H28B | 110.2 |
C13—O11—C12 | 113.6 (3) | H28A—C28—H28B | 109.5 |
C13—O11—K1 | 118.0 (2) | O34—C31—H31A | 109.3 |
C12—O11—K1 | 108.44 (19) | C32—C31—H31A | 109.1 |
C14—O12—C15 | 114.0 (3) | O34—C31—H31B | 109.1 |
C14—O12—K1 | 110.5 (2) | C32—C31—H31B | 110.0 |
C15—O12—K1 | 116.1 (2) | H31A—C31—H31B | 109.5 |
C17—O13—C16 | 114.1 (3) | O31—C32—H32A | 108.9 |
C17—O13—K1 | 119.4 (2) | C31—C32—H32A | 107.2 |
C16—O13—K1 | 108.86 (19) | K2—C32—H32A | 85.3 |
C11—O14—C18 | 113.7 (3) | O31—C32—H32B | 109.8 |
C11—O14—K1 | 117.73 (19) | C31—C32—H32B | 108.9 |
C18—O14—K1 | 109.95 (19) | K2—C32—H32B | 157.1 |
O24—C21—C22 | 112.8 (3) | H32A—C32—H32B | 109.5 |
O24—C21—K1 | 48.27 (16) | O31—C33—H33A | 109.1 |
C22—C21—K1 | 82.8 (2) | C34—C33—H33A | 109.4 |
O21—C22—C21 | 107.6 (3) | O31—C33—H33B | 109.4 |
O21—C23—C24 | 112.7 (3) | C34—C33—H33B | 110.5 |
O21—C23—K1 | 47.64 (15) | H33A—C33—H33B | 109.5 |
C24—C23—K1 | 84.27 (19) | O32—C34—H34A | 109.1 |
O22—C24—C23 | 108.4 (3) | C33—C34—H34A | 107.2 |
O22—C25—C26 | 112.8 (3) | K2—C34—H34A | 84.2 |
O23—C26—C25 | 108.3 (3) | O32—C34—H34B | 109.2 |
O23—C27—C28 | 111.7 (3) | C33—C34—H34B | 108.2 |
O23—C27—K1 | 48.33 (16) | K2—C34—H34B | 156.7 |
C28—C27—K1 | 82.3 (2) | H34A—C34—H34B | 109.5 |
O24—C28—C27 | 108.4 (3) | O32—C35—H35A | 109.1 |
C22—O21—C23 | 113.7 (3) | C36—C35—H35A | 109.9 |
C22—O21—K1 | 119.87 (19) | O32—C35—H35B | 109.3 |
C23—O21—K1 | 109.45 (19) | C36—C35—H35B | 110.7 |
C24—O22—C25 | 112.9 (3) | H35A—C35—H35B | 109.5 |
C24—O22—K1 | 114.79 (19) | O33—C36—H36A | 109.4 |
C25—O22—K1 | 111.63 (19) | C35—C36—H36A | 107.9 |
C26—O23—C27 | 113.4 (3) | K2—C36—H36A | 85.9 |
C26—O23—K1 | 120.8 (2) | O33—C36—H36B | 109.1 |
C27—O23—K1 | 108.9 (2) | C35—C36—H36B | 108.6 |
C28—O24—C21 | 113.5 (3) | K2—C36—H36B | 156.5 |
C28—O24—K1 | 116.62 (19) | H36A—C36—H36B | 109.5 |
C21—O24—K1 | 108.9 (2) | O33—C37—H37A | 109.3 |
O32—K2—O44 | 145.93 (8) | C38—C37—H37A | 109.9 |
O32—K2—O41 | 140.19 (8) | O33—C37—H37B | 109.1 |
O44—K2—O41 | 62.69 (7) | C38—C37—H37B | 110.3 |
O32—K2—O34 | 93.22 (8) | H37A—C37—H37B | 109.5 |
O44—K2—O34 | 110.22 (7) | O34—C38—H38A | 109.6 |
O41—K2—O34 | 97.55 (8) | C37—C38—H38A | 108.0 |
O32—K2—O31 | 62.79 (7) | K2—C38—H38A | 85.6 |
O44—K2—O31 | 150.23 (8) | O34—C38—H38B | 109.1 |
O41—K2—O31 | 88.92 (7) | C37—C38—H38B | 107.9 |
O34—K2—O31 | 62.24 (7) | K2—C38—H38B | 156.1 |
O32—K2—O42 | 84.08 (7) | H38A—C38—H38B | 109.5 |
O44—K2—O42 | 93.87 (7) | O44—C41—H41A | 109.0 |
O41—K2—O42 | 62.38 (7) | C42—C41—H41A | 107.6 |
O34—K2—O42 | 137.40 (8) | K2—C41—H41A | 84.0 |
O31—K2—O42 | 79.26 (7) | O44—C41—H41B | 109.5 |
O32—K2—O33 | 62.02 (7) | C42—C41—H41B | 108.6 |
O44—K2—O33 | 107.26 (7) | K2—C41—H41B | 157.2 |
O41—K2—O33 | 153.53 (8) | H41A—C41—H41B | 109.5 |
O34—K2—O33 | 61.53 (7) | O41—C42—H42A | 109.1 |
O31—K2—O33 | 94.28 (7) | C41—C42—H42A | 109.7 |
O42—K2—O33 | 144.00 (7) | O41—C42—H42B | 109.5 |
O32—K2—O43 | 87.63 (7) | C41—C42—H42B | 110.8 |
O44—K2—O43 | 62.02 (7) | H42A—C42—H42B | 109.5 |
O41—K2—O43 | 94.23 (7) | O41—C43—H43A | 109.2 |
O34—K2—O43 | 160.41 (8) | C44—C43—H43A | 107.6 |
O31—K2—O43 | 133.83 (7) | K2—C43—H43A | 84.5 |
O42—K2—O43 | 62.16 (7) | O41—C43—H43B | 109.3 |
O33—K2—O43 | 102.23 (7) | C44—C43—H43B | 108.1 |
O32—K2—C34 | 22.85 (8) | K2—C43—H43B | 157.0 |
O44—K2—C34 | 159.43 (9) | H43A—C43—H43B | 109.5 |
O41—K2—C34 | 118.62 (8) | O42—C44—H44A | 109.3 |
O34—K2—C34 | 90.20 (9) | C43—C44—H44A | 110.0 |
O31—K2—C34 | 43.06 (8) | O42—C44—H44B | 109.2 |
O42—K2—C34 | 71.37 (9) | C43—C44—H44B | 110.6 |
O33—K2—C34 | 79.80 (8) | H44A—C44—H44B | 109.5 |
O43—K2—C34 | 97.84 (8) | O42—C45—H45A | 109.1 |
O32—K2—C41 | 167.26 (9) | C46—C45—H45A | 107.4 |
O44—K2—C41 | 22.82 (8) | K2—C45—H45A | 84.6 |
O41—K2—C41 | 42.89 (8) | O42—C45—H45B | 109.4 |
O34—K2—C41 | 98.55 (9) | C46—C45—H45B | 108.5 |
O31—K2—C41 | 127.52 (8) | K2—C45—H45B | 157.2 |
O42—K2—C41 | 90.50 (8) | H45A—C45—H45B | 109.5 |
O33—K2—C41 | 119.92 (8) | O43—C46—H46A | 108.8 |
O43—K2—C41 | 79.65 (8) | C45—C46—H46A | 109.5 |
C34—K2—C41 | 160.27 (9) | O43—C46—H46B | 109.5 |
O32—K2—C43 | 117.83 (8) | C45—C46—H46B | 110.9 |
O44—K2—C43 | 79.90 (8) | H46A—C46—H46B | 109.5 |
O41—K2—C43 | 22.61 (7) | O43—C47—H47A | 109.3 |
O34—K2—C43 | 106.20 (8) | C48—C47—H47A | 107.7 |
O31—K2—C43 | 75.49 (8) | K2—C47—H47A | 84.7 |
O42—K2—C43 | 42.72 (8) | O43—C47—H47B | 109.5 |
O33—K2—C43 | 167.14 (8) | C48—C47—H47B | 108.3 |
O43—K2—C43 | 90.55 (8) | K2—C47—H47B | 157.4 |
C34—K2—C43 | 97.19 (9) | H47A—C47—H47B | 109.5 |
C41—K2—C43 | 63.42 (8) | O44—C48—H48A | 109.5 |
O32—K2—C45 | 75.34 (9) | C47—C48—H48A | 109.9 |
O44—K2—C45 | 89.91 (9) | O44—C48—H48B | 109.3 |
O41—K2—C45 | 79.52 (9) | C47—C48—H48B | 110.5 |
O34—K2—C45 | 155.85 (8) | H48A—C48—H48B | 109.5 |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) −x+1, −y+1, −z+1. |