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The homometallic wheel compound [Cr8F8(O2CCMe3)16] formed with fluorine and pivalic acid ligands can be modified by introducing in the synthesis process a divalent cation M capable of octahedral coordination instead of one of the trivalent Cr centres in the ring. Heterometallic mono-anionic species [Cr7MF8(O2CCMe3)16]− can form diethylammonium salts and be crystallized from ethylacetate solution as compounds with the general formula [NH2Et2][Cr7MF8(tBuCO2)16][C4H8O2]0.5 for M = Mn, Fe, Co, Ni, Cu, Zn and Cd. Their structures are isomorphous, belonging to the space group P21/c. The study has determined the degree of order for the individual M heterometal over the possible metal positions of the ring in the crystal structure by modelling based on X-ray diffraction data. The model took into account disorder in tert-butyl groups of the pivalate ligands and in the position and orientation of the ethylacetate solvent molecule. The heterometal turned out to be partly ordered in the crystal structure.
Supporting information
CCDC references: 1021138; 1021139; 1021140; 1021141; 1021142; 1021143
Crystal data, data collection and structure refinement details are summarized
in Table 1.
S2. Results and discussion
top
For all compounds, program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013).
Crystal data top
C85.39H157.50Cr7.01F8MnNO33.50 | Z = 4 |
Mr = 2307.09 | F(000) = 4839 |
Monoclinic, P21/c | Dx = 1.287 Mg m−3 |
a = 24.9224 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.5198 (7) Å | µ = 0.80 mm−1 |
c = 30.8326 (12) Å | T = 273 K |
β = 110.356 (2)° | 0.46 × 0.37 × 0.24 mm |
V = 11901.4 (8) Å3 | |
Data collection top
Bruker APEX2 diffractometer | θmax = 25.4°, θmin = 3.5° |
21721 independent reflections | h = ?→? |
16355 reflections with I > 2σ(I) | k = ?→? |
Rint = 0.067 | l = ?→? |
Refinement top
Refinement on F2 | 207 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.073 | H-atom parameters constrained |
wR(F2) = 0.195 | w = 1/[σ2(Fo2) + (0.0562P)2 + 67.9675P]
where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.003 |
21721 reflections | Δρmax = 1.67 e Å−3 |
1294 parameters | Δρmin = −1.02 e Å−3 |
Crystal data top
C85.39H157.50Cr7.01F8MnNO33.50 | V = 11901.4 (8) Å3 |
Mr = 2307.09 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 24.9224 (10) Å | µ = 0.80 mm−1 |
b = 16.5198 (7) Å | T = 273 K |
c = 30.8326 (12) Å | 0.46 × 0.37 × 0.24 mm |
β = 110.356 (2)° | |
Data collection top
Bruker APEX2 diffractometer | 16355 reflections with I > 2σ(I) |
21721 independent reflections | Rint = 0.067 |
Refinement top
R[F2 > 2σ(F2)] = 0.073 | 207 restraints |
wR(F2) = 0.195 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0562P)2 + 67.9675P]
where P = (Fo2 + 2Fc2)/3 |
21721 reflections | Δρmax = 1.67 e Å−3 |
1294 parameters | Δρmin = −1.02 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cr1 | 0.16936 (4) | 0.29713 (5) | 0.80733 (3) | 0.0370 (4) | 0.54 (7) |
Mn1 | 0.16936 (4) | 0.29713 (5) | 0.80733 (3) | 0.0370 (4) | 0.46 (7) |
Cr2 | 0.27000 (3) | 0.35096 (5) | 0.76121 (3) | 0.0316 (3) | 0.83 (7) |
Mn2 | 0.27000 (3) | 0.35096 (5) | 0.76121 (3) | 0.0316 (3) | 0.17 (7) |
Cr3 | 0.34036 (4) | 0.52363 (5) | 0.75599 (3) | 0.0402 (2) | |
Cr4 | 0.37952 (4) | 0.68525 (5) | 0.82817 (3) | 0.0386 (2) | |
Cr5 | 0.32824 (4) | 0.77567 (5) | 0.90515 (3) | 0.0424 (4) | 0.97 (7) |
Mn5 | 0.32824 (4) | 0.77567 (5) | 0.90515 (3) | 0.0424 (4) | 0.03 (7) |
Cr6 | 0.25414 (4) | 0.70268 (5) | 0.97180 (3) | 0.0475 (4) | 0.67 (8) |
Mn6 | 0.25414 (4) | 0.70268 (5) | 0.97180 (3) | 0.0475 (4) | 0.33 (8) |
Cr7 | 0.15994 (4) | 0.54693 (6) | 0.95774 (3) | 0.0398 (2) | |
Cr8 | 0.14568 (4) | 0.36468 (5) | 0.90381 (3) | 0.0358 (2) | |
F1 | 0.24123 (11) | 0.35274 (17) | 0.81097 (9) | 0.0334 (6) | |
F2 | 0.27774 (12) | 0.46684 (17) | 0.76559 (9) | 0.0361 (6) | |
F3 | 0.35374 (12) | 0.57513 (17) | 0.81507 (9) | 0.0375 (7) | |
F4 | 0.31918 (12) | 0.70336 (18) | 0.85226 (10) | 0.0409 (7) | |
F5 | 0.30200 (13) | 0.68559 (17) | 0.93330 (10) | 0.0422 (7) | |
F6 | 0.20179 (12) | 0.62036 (17) | 0.93264 (10) | 0.0386 (7) | |
F7 | 0.18985 (12) | 0.46059 (17) | 0.92924 (10) | 0.0369 (6) | |
F8 | 0.15973 (12) | 0.38555 (17) | 0.84699 (9) | 0.0361 (6) | |
O10 | 0.12928 (15) | 0.3607 (2) | 0.75052 (13) | 0.0419 (9) | |
O11 | 0.18273 (16) | 0.2073 (2) | 0.76873 (13) | 0.0427 (9) | |
O12 | 0.26447 (15) | 0.2343 (2) | 0.75715 (12) | 0.0388 (8) | |
O13 | 0.19372 (14) | 0.3640 (2) | 0.71463 (11) | 0.0353 (8) | |
O20 | 0.29906 (15) | 0.3464 (2) | 0.71009 (12) | 0.0387 (8) | |
O21 | 0.32459 (19) | 0.4703 (3) | 0.69638 (13) | 0.0531 (11) | |
O22 | 0.34699 (14) | 0.3394 (2) | 0.80688 (12) | 0.0384 (8) | |
O23 | 0.39503 (15) | 0.4392 (2) | 0.78850 (12) | 0.0410 (9) | |
O30 | 0.40491 (18) | 0.5784 (3) | 0.74646 (13) | 0.0534 (11) | |
O31 | 0.44182 (17) | 0.6650 (3) | 0.80505 (14) | 0.0505 (10) | |
O32 | 0.28749 (19) | 0.6104 (3) | 0.72574 (13) | 0.0555 (11) | |
O33 | 0.32793 (18) | 0.7201 (2) | 0.76716 (13) | 0.0500 (10) | |
O40 | 0.43067 (15) | 0.6522 (2) | 0.88885 (13) | 0.0419 (9) | |
O41 | 0.40956 (15) | 0.7405 (2) | 0.93564 (13) | 0.0439 (9) | |
O42 | 0.40801 (17) | 0.7957 (2) | 0.84048 (14) | 0.0486 (10) | |
O43 | 0.35566 (17) | 0.8632 (2) | 0.87470 (17) | 0.0571 (11) | |
O50 | 0.24847 (19) | 0.8110 (2) | 0.87418 (16) | 0.0563 (11) | |
O51 | 0.20896 (18) | 0.7865 (2) | 0.92816 (16) | 0.0538 (11) | |
O52 | 0.33946 (18) | 0.8468 (3) | 0.95910 (18) | 0.0618 (12) | |
O53 | 0.3086 (3) | 0.7811 (3) | 1.00956 (17) | 0.0758 (15) | |
O60 | 0.20312 (17) | 0.7218 (3) | 1.00807 (16) | 0.0575 (12) | |
O61 | 0.12927 (17) | 0.6368 (3) | 0.98284 (14) | 0.0562 (11) | |
O62 | 0.29588 (17) | 0.6147 (3) | 1.01413 (14) | 0.0557 (11) | |
O63 | 0.22578 (16) | 0.5314 (3) | 1.01519 (13) | 0.0477 (10) | |
O70 | 0.09300 (16) | 0.5574 (2) | 0.89989 (13) | 0.0443 (9) | |
O71 | 0.07483 (15) | 0.4277 (2) | 0.87912 (13) | 0.0413 (9) | |
O72 | 0.11890 (17) | 0.4706 (3) | 0.98396 (13) | 0.0526 (11) | |
O73 | 0.13333 (18) | 0.3455 (3) | 0.96176 (14) | 0.0515 (10) | |
O80 | 0.09889 (16) | 0.2691 (2) | 0.87865 (12) | 0.0416 (9) | |
O81 | 0.09622 (19) | 0.2503 (2) | 0.80586 (13) | 0.0529 (11) | |
O82 | 0.21551 (16) | 0.2987 (2) | 0.92682 (12) | 0.0422 (9) | |
O83 | 0.21352 (16) | 0.2322 (2) | 0.86319 (11) | 0.0390 (8) | |
C10 | 0.2245 (2) | 0.1884 (3) | 0.75639 (17) | 0.0362 (11) | |
C11 | 0.2254 (3) | 0.1080 (4) | 0.7339 (2) | 0.0608 (12)* | 0.637 (6) |
C12 | 0.1847 (3) | 0.1127 (6) | 0.6842 (2) | 0.0608 (12)* | 0.637 (6) |
H12A | 0.1958 | 0.1565 | 0.6687 | 0.091* | 0.319 (3) |
H12B | 0.1465 | 0.1217 | 0.6838 | 0.091* | 0.319 (3) |
H12C | 0.1860 | 0.0628 | 0.6687 | 0.091* | 0.319 (3) |
H12D | 0.1564 | 0.0708 | 0.6787 | 0.091* | 0.319 (3) |
H12E | 0.2058 | 0.1056 | 0.6637 | 0.091* | 0.319 (3) |
H12F | 0.1662 | 0.1645 | 0.6788 | 0.091* | 0.319 (3) |
C13 | 0.2044 (4) | 0.0450 (6) | 0.7600 (3) | 0.0608 (12)* | 0.637 (6) |
H13A | 0.1659 | 0.0574 | 0.7575 | 0.091* | 0.319 (3) |
H13B | 0.2286 | 0.0453 | 0.7920 | 0.091* | 0.319 (3) |
H13C | 0.2056 | −0.0075 | 0.7470 | 0.091* | 0.319 (3) |
H13D | 0.2342 | 0.0061 | 0.7735 | 0.091* | 0.319 (3) |
H13E | 0.1714 | 0.0182 | 0.7390 | 0.091* | 0.319 (3) |
H13F | 0.1945 | 0.0709 | 0.7840 | 0.091* | 0.319 (3) |
C14 | 0.2848 (3) | 0.0859 (7) | 0.7347 (3) | 0.0608 (12)* | 0.637 (6) |
H14A | 0.2981 | 0.1264 | 0.7185 | 0.091* | 0.319 (3) |
H14B | 0.2835 | 0.0344 | 0.7200 | 0.091* | 0.319 (3) |
H14C | 0.3105 | 0.0828 | 0.7662 | 0.091* | 0.319 (3) |
H14D | 0.2967 | 0.0360 | 0.7513 | 0.091* | 0.319 (3) |
H14E | 0.3112 | 0.1281 | 0.7498 | 0.091* | 0.319 (3) |
H14F | 0.2842 | 0.0796 | 0.7036 | 0.091* | 0.319 (3) |
C11A | 0.2290 (5) | 0.0971 (7) | 0.7472 (4) | 0.0608 (12)* | 0.363 (6) |
C12A | 0.1696 (4) | 0.0618 (11) | 0.7242 (5) | 0.0608 (12)* | 0.363 (6) |
H12G | 0.1474 | 0.0700 | 0.7438 | 0.091* | 0.181 (3) |
H12H | 0.1726 | 0.0048 | 0.7192 | 0.091* | 0.181 (3) |
H12I | 0.1512 | 0.0881 | 0.6950 | 0.091* | 0.181 (3) |
H12J | 0.1668 | 0.0386 | 0.6949 | 0.091* | 0.181 (3) |
H12K | 0.1415 | 0.1038 | 0.7195 | 0.091* | 0.181 (3) |
H12L | 0.1630 | 0.0205 | 0.7437 | 0.091* | 0.181 (3) |
C13A | 0.2585 (6) | 0.0541 (11) | 0.7929 (4) | 0.0608 (12)* | 0.363 (6) |
H13G | 0.2361 | 0.0605 | 0.8125 | 0.091* | 0.181 (3) |
H13H | 0.2958 | 0.0770 | 0.8077 | 0.091* | 0.181 (3) |
H13I | 0.2621 | −0.0025 | 0.7873 | 0.091* | 0.181 (3) |
H13J | 0.2932 | 0.0295 | 0.7925 | 0.091* | 0.181 (3) |
H13K | 0.2336 | 0.0130 | 0.7973 | 0.091* | 0.181 (3) |
H13L | 0.2672 | 0.0925 | 0.8177 | 0.091* | 0.181 (3) |
C14A | 0.2638 (6) | 0.0858 (12) | 0.7159 (5) | 0.0608 (12)* | 0.363 (6) |
H14G | 0.2451 | 0.1128 | 0.6870 | 0.091* | 0.181 (3) |
H14H | 0.2671 | 0.0291 | 0.7104 | 0.091* | 0.181 (3) |
H14I | 0.3013 | 0.1084 | 0.7305 | 0.091* | 0.181 (3) |
H14J | 0.2972 | 0.0541 | 0.7316 | 0.091* | 0.181 (3) |
H14K | 0.2753 | 0.1378 | 0.7082 | 0.091* | 0.181 (3) |
H14L | 0.2410 | 0.0585 | 0.6881 | 0.091* | 0.181 (3) |
C15 | 0.1440 (2) | 0.3725 (3) | 0.71568 (19) | 0.0376 (12) | |
C16 | 0.0983 (2) | 0.4005 (4) | 0.67139 (19) | 0.045 (3) | 0.854 (11) |
C17 | 0.0389 (2) | 0.3952 (5) | 0.6744 (3) | 0.082 (3) | 0.854 (11) |
H17A | 0.0110 | 0.4105 | 0.6452 | 0.123* | 0.427 (5) |
H17B | 0.0365 | 0.4309 | 0.6982 | 0.123* | 0.427 (5) |
H17C | 0.0318 | 0.3406 | 0.6817 | 0.123* | 0.427 (5) |
H17D | 0.0419 | 0.3775 | 0.7048 | 0.123* | 0.427 (5) |
H17E | 0.0164 | 0.3571 | 0.6519 | 0.123* | 0.427 (5) |
H17F | 0.0211 | 0.4474 | 0.6684 | 0.123* | 0.427 (5) |
C18 | 0.1014 (3) | 0.3477 (5) | 0.6321 (2) | 0.085 (4) | 0.854 (11) |
H18A | 0.0712 | 0.3625 | 0.6040 | 0.127* | 0.427 (5) |
H18B | 0.0971 | 0.2919 | 0.6390 | 0.127* | 0.427 (5) |
H18C | 0.1377 | 0.3552 | 0.6283 | 0.127* | 0.427 (5) |
H18D | 0.1328 | 0.3106 | 0.6436 | 0.127* | 0.427 (5) |
H18E | 0.1069 | 0.3811 | 0.6085 | 0.127* | 0.427 (5) |
H18F | 0.0663 | 0.3179 | 0.6192 | 0.127* | 0.427 (5) |
C19 | 0.1115 (3) | 0.4876 (4) | 0.6631 (3) | 0.101 (4) | 0.854 (11) |
H19A | 0.0829 | 0.5071 | 0.6353 | 0.152* | 0.427 (5) |
H19B | 0.1484 | 0.4903 | 0.6599 | 0.152* | 0.427 (5) |
H19C | 0.1114 | 0.5204 | 0.6888 | 0.152* | 0.427 (5) |
H19D | 0.1456 | 0.5047 | 0.6874 | 0.152* | 0.427 (5) |
H19E | 0.0801 | 0.5215 | 0.6627 | 0.152* | 0.427 (5) |
H19F | 0.1171 | 0.4915 | 0.6339 | 0.152* | 0.427 (5) |
C16A | 0.0990 (11) | 0.3875 (16) | 0.6701 (8) | 0.06 (3)* | 0.146 (11) |
C17A | 0.0660 (16) | 0.3099 (15) | 0.6524 (14) | 0.052 (12)* | 0.146 (11) |
H17G | 0.0444 | 0.2957 | 0.6717 | 0.078* | 0.073 (5) |
H17H | 0.0924 | 0.2671 | 0.6531 | 0.078* | 0.073 (5) |
H17I | 0.0404 | 0.3178 | 0.6212 | 0.078* | 0.073 (5) |
H17J | 0.0737 | 0.2914 | 0.6256 | 0.078* | 0.073 (5) |
H17K | 0.0258 | 0.3199 | 0.6443 | 0.078* | 0.073 (5) |
H17L | 0.0777 | 0.2693 | 0.6761 | 0.078* | 0.073 (5) |
C18A | 0.1237 (14) | 0.419 (2) | 0.6347 (12) | 0.056 (12)* | 0.146 (11) |
H18G | 0.1458 | 0.3770 | 0.6274 | 0.083* | 0.073 (5) |
H18H | 0.1478 | 0.4647 | 0.6472 | 0.083* | 0.073 (5) |
H18I | 0.0930 | 0.4348 | 0.6072 | 0.083* | 0.073 (5) |
H18J | 0.1119 | 0.4740 | 0.6272 | 0.083* | 0.073 (5) |
H18K | 0.1099 | 0.3863 | 0.6073 | 0.083* | 0.073 (5) |
H18L | 0.1647 | 0.4162 | 0.6473 | 0.083* | 0.073 (5) |
C19A | 0.0590 (17) | 0.4505 (19) | 0.6780 (14) | 0.066 (14)* | 0.146 (11) |
H19G | 0.0436 | 0.4308 | 0.7005 | 0.098* | 0.073 (5) |
H19H | 0.0283 | 0.4609 | 0.6494 | 0.098* | 0.073 (5) |
H19I | 0.0797 | 0.4997 | 0.6890 | 0.098* | 0.073 (5) |
H19J | 0.0575 | 0.4968 | 0.6588 | 0.098* | 0.073 (5) |
H19K | 0.0728 | 0.4667 | 0.7099 | 0.098* | 0.073 (5) |
H19L | 0.0213 | 0.4279 | 0.6703 | 0.098* | 0.073 (5) |
C20 | 0.3120 (2) | 0.3973 (4) | 0.68541 (19) | 0.0451 (13) | |
C21 | 0.3122 (2) | 0.3704 (3) | 0.63857 (16) | 0.0573 (17) | |
C22 | 0.2989 (3) | 0.2809 (3) | 0.6310 (2) | 0.106 (4) | |
H22A | 0.2994 | 0.2654 | 0.6011 | 0.158* | 0.5 |
H22B | 0.2617 | 0.2703 | 0.6326 | 0.158* | 0.5 |
H22C | 0.3272 | 0.2503 | 0.6545 | 0.158* | 0.5 |
H22D | 0.2928 | 0.2586 | 0.6577 | 0.158* | 0.5 |
H22E | 0.3304 | 0.2537 | 0.6262 | 0.158* | 0.5 |
H22F | 0.2650 | 0.2736 | 0.6043 | 0.158* | 0.5 |
C23 | 0.2670 (2) | 0.4193 (4) | 0.6022 (2) | 0.089 (3) | |
H23A | 0.2662 | 0.4036 | 0.5720 | 0.133* | 0.5 |
H23B | 0.2761 | 0.4759 | 0.6069 | 0.133* | 0.5 |
H23C | 0.2303 | 0.4095 | 0.6048 | 0.133* | 0.5 |
H23D | 0.2489 | 0.4557 | 0.6171 | 0.133* | 0.5 |
H23E | 0.2389 | 0.3834 | 0.5822 | 0.133* | 0.5 |
H23F | 0.2847 | 0.4498 | 0.5843 | 0.133* | 0.5 |
C24 | 0.37065 (19) | 0.3879 (4) | 0.6359 (2) | 0.0629 (18) | |
H24A | 0.3714 | 0.3710 | 0.6063 | 0.094* | 0.5 |
H24B | 0.3993 | 0.3588 | 0.6599 | 0.094* | 0.5 |
H24C | 0.3783 | 0.4449 | 0.6397 | 0.094* | 0.5 |
H24D | 0.3946 | 0.4121 | 0.6643 | 0.094* | 0.5 |
H24E | 0.3667 | 0.4243 | 0.6107 | 0.094* | 0.5 |
H24F | 0.3877 | 0.3382 | 0.6309 | 0.094* | 0.5 |
C25 | 0.3919 (2) | 0.3786 (3) | 0.81122 (18) | 0.0386 (12) | |
C26 | 0.44742 (18) | 0.3495 (3) | 0.84768 (16) | 0.0537 (16) | |
C27 | 0.4956 (3) | 0.3506 (4) | 0.8282 (2) | 0.079 (2) | |
H27A | 0.5279 | 0.3216 | 0.8487 | 0.118* | |
H27B | 0.5064 | 0.4055 | 0.8254 | 0.118* | |
H27C | 0.4830 | 0.3252 | 0.7983 | 0.118* | |
C28 | 0.4604 (3) | 0.4089 (4) | 0.8875 (2) | 0.105 (4) | |
H28A | 0.4350 | 0.3991 | 0.9043 | 0.157* | |
H28B | 0.4550 | 0.4631 | 0.8756 | 0.157* | |
H28C | 0.4993 | 0.4020 | 0.9077 | 0.157* | |
C29 | 0.4407 (3) | 0.2649 (3) | 0.8640 (2) | 0.069 (2) | |
H29A | 0.4777 | 0.2435 | 0.8817 | 0.103* | |
H29B | 0.4230 | 0.2307 | 0.8377 | 0.103* | |
H29C | 0.4173 | 0.2668 | 0.8830 | 0.103* | |
C30 | 0.4443 (3) | 0.6251 (4) | 0.77114 (19) | 0.0490 (14) | |
C31 | 0.4979 (2) | 0.6313 (3) | 0.75956 (15) | 0.0599 (17) | |
C32 | 0.4833 (3) | 0.6283 (4) | 0.70760 (14) | 0.0596 (17) | |
H32A | 0.4605 | 0.6746 | 0.6937 | 0.089* | |
H32B | 0.4622 | 0.5797 | 0.6956 | 0.089* | |
H32C | 0.5179 | 0.6285 | 0.7006 | 0.089* | |
C33 | 0.5348 (3) | 0.5592 (5) | 0.7819 (2) | 0.123 (5) | |
H33A | 0.5745 | 0.5742 | 0.7914 | 0.185* | |
H33B | 0.5274 | 0.5156 | 0.7601 | 0.185* | |
H33C | 0.5260 | 0.5423 | 0.8084 | 0.185* | |
C34 | 0.5294 (4) | 0.7092 (4) | 0.7787 (2) | 0.122 (5) | |
H34A | 0.5672 | 0.7071 | 0.7771 | 0.183* | |
H34B | 0.5321 | 0.7156 | 0.8103 | 0.183* | |
H34C | 0.5089 | 0.7542 | 0.7608 | 0.183* | |
C35 | 0.2911 (3) | 0.6848 (4) | 0.7335 (2) | 0.0564 (17) | |
C36 | 0.2517 (3) | 0.7376 (4) | 0.6965 (2) | 0.050 (2)* | 0.769 (11) |
C37 | 0.2713 (3) | 0.7412 (6) | 0.6551 (3) | 0.083 (4) | 0.769 (11) |
H37A | 0.2457 | 0.7749 | 0.6316 | 0.125* | 0.385 (5) |
H37B | 0.2714 | 0.6876 | 0.6431 | 0.125* | 0.385 (5) |
H37C | 0.3093 | 0.7633 | 0.6645 | 0.125* | 0.385 (5) |
H37D | 0.3052 | 0.7090 | 0.6612 | 0.125* | 0.385 (5) |
H37E | 0.2795 | 0.7963 | 0.6497 | 0.125* | 0.385 (5) |
H37F | 0.2416 | 0.7206 | 0.6283 | 0.125* | 0.385 (5) |
C38 | 0.2508 (5) | 0.8224 (4) | 0.7152 (3) | 0.116 (6) | 0.769 (11) |
H38A | 0.2268 | 0.8565 | 0.6910 | 0.175* | 0.385 (5) |
H38B | 0.2890 | 0.8439 | 0.7263 | 0.175* | 0.385 (5) |
H38C | 0.2362 | 0.8205 | 0.7401 | 0.175* | 0.385 (5) |
H38D | 0.2745 | 0.8241 | 0.7473 | 0.175* | 0.385 (5) |
H38E | 0.2123 | 0.8367 | 0.7120 | 0.175* | 0.385 (5) |
H38F | 0.2652 | 0.8601 | 0.6981 | 0.175* | 0.385 (5) |
C39 | 0.1922 (3) | 0.7011 (6) | 0.6820 (3) | 0.074 (4) | 0.769 (11) |
H39A | 0.1665 | 0.7325 | 0.6572 | 0.111* | 0.385 (5) |
H39B | 0.1791 | 0.7012 | 0.7078 | 0.111* | 0.385 (5) |
H39C | 0.1934 | 0.6465 | 0.6717 | 0.111* | 0.385 (5) |
H39D | 0.1928 | 0.6543 | 0.7006 | 0.111* | 0.385 (5) |
H39E | 0.1802 | 0.6856 | 0.6500 | 0.111* | 0.385 (5) |
H39F | 0.1660 | 0.7403 | 0.6861 | 0.111* | 0.385 (5) |
C36A | 0.2316 (9) | 0.7447 (11) | 0.7082 (7) | 0.050 (2)* | 0.231 (11) |
C37A | 0.2536 (13) | 0.8001 (18) | 0.6789 (10) | 0.083 (8)* | 0.231 (11) |
H37G | 0.2699 | 0.7682 | 0.6605 | 0.124* | 0.115 (5) |
H37H | 0.2823 | 0.8355 | 0.6986 | 0.124* | 0.115 (5) |
H37I | 0.2225 | 0.8318 | 0.6589 | 0.124* | 0.115 (5) |
H37J | 0.2466 | 0.8554 | 0.6848 | 0.124* | 0.115 (5) |
H37K | 0.2341 | 0.7881 | 0.6467 | 0.124* | 0.115 (5) |
H37L | 0.2939 | 0.7918 | 0.6865 | 0.124* | 0.115 (5) |
C38A | 0.2130 (14) | 0.7951 (18) | 0.7417 (9) | 0.083 (8)* | 0.231 (11) |
H38G | 0.2452 | 0.8249 | 0.7617 | 0.124* | 0.115 (5) |
H38H | 0.1985 | 0.7601 | 0.7599 | 0.124* | 0.115 (5) |
H38I | 0.1836 | 0.8322 | 0.7247 | 0.124* | 0.115 (5) |
H38J | 0.1730 | 0.7865 | 0.7358 | 0.124* | 0.115 (5) |
H38K | 0.2197 | 0.8513 | 0.7376 | 0.124* | 0.115 (5) |
H38L | 0.2346 | 0.7793 | 0.7729 | 0.124* | 0.115 (5) |
C39A | 0.1809 (15) | 0.697 (2) | 0.6771 (12) | 0.083 (8)* | 0.231 (11) |
H39G | 0.1931 | 0.6623 | 0.6572 | 0.124* | 0.115 (5) |
H39H | 0.1519 | 0.7331 | 0.6587 | 0.124* | 0.115 (5) |
H39I | 0.1656 | 0.6638 | 0.6958 | 0.124* | 0.115 (5) |
H39J | 0.1473 | 0.7105 | 0.6840 | 0.124* | 0.115 (5) |
H39K | 0.1885 | 0.6397 | 0.6824 | 0.124* | 0.115 (5) |
H39L | 0.1748 | 0.7090 | 0.6453 | 0.124* | 0.115 (5) |
C40 | 0.3925 (3) | 0.8592 (4) | 0.8558 (2) | 0.0507 (15) | |
C41 | 0.4225 (2) | 0.9347 (3) | 0.8482 (2) | 0.068 (3) | 0.888 (13) |
C42 | 0.4058 (4) | 0.9486 (6) | 0.7964 (2) | 0.107 (4) | 0.888 (13) |
H42A | 0.4265 | 0.9943 | 0.7910 | 0.160* | 0.888 (13) |
H42B | 0.3655 | 0.9589 | 0.7833 | 0.160* | 0.888 (13) |
H42C | 0.4150 | 0.9014 | 0.7823 | 0.160* | 0.888 (13) |
C43 | 0.4041 (4) | 1.0066 (4) | 0.8701 (4) | 0.125 (5) | 0.888 (13) |
H43A | 0.4178 | 1.0001 | 0.9031 | 0.187* | 0.888 (13) |
H43B | 0.3631 | 1.0100 | 0.8588 | 0.187* | 0.888 (13) |
H43C | 0.4198 | 1.0553 | 0.8623 | 0.187* | 0.888 (13) |
C44 | 0.4867 (2) | 0.9234 (5) | 0.8693 (3) | 0.102 (4) | 0.888 (13) |
H44A | 0.4981 | 0.8785 | 0.8547 | 0.153* | 0.888 (13) |
H44B | 0.4972 | 0.9129 | 0.9018 | 0.153* | 0.888 (13) |
H44C | 0.5056 | 0.9716 | 0.8647 | 0.153* | 0.888 (13) |
C42A | 0.386 (3) | 1.007 (3) | 0.825 (2) | 0.15 (3)* | 0.112 (13) |
H42D | 0.3636 | 1.0239 | 0.8434 | 0.220* | 0.112 (13) |
H42E | 0.3612 | 0.9922 | 0.7948 | 0.220* | 0.112 (13) |
H42F | 0.4105 | 1.0507 | 0.8231 | 0.220* | 0.112 (13) |
C43A | 0.447 (2) | 0.948 (5) | 0.9001 (5) | 0.15 (3)* | 0.112 (13) |
H43D | 0.4513 | 1.0055 | 0.9064 | 0.220* | 0.112 (13) |
H43E | 0.4844 | 0.9231 | 0.9124 | 0.220* | 0.112 (13) |
H43F | 0.4224 | 0.9254 | 0.9145 | 0.220* | 0.112 (13) |
C44A | 0.4708 (16) | 0.925 (5) | 0.8293 (18) | 0.15 (3)* | 0.112 (13) |
H44D | 0.4806 | 0.9763 | 0.8200 | 0.220* | 0.112 (13) |
H44E | 0.4588 | 0.8888 | 0.8031 | 0.220* | 0.112 (13) |
H44F | 0.5037 | 0.9020 | 0.8529 | 0.220* | 0.112 (13) |
C45 | 0.4420 (2) | 0.6911 (3) | 0.92598 (19) | 0.0394 (12) | |
C46 | 0.5010 (2) | 0.6781 (3) | 0.96131 (17) | 0.0633 (19) | |
C47 | 0.5446 (3) | 0.6919 (6) | 0.9378 (3) | 0.109 (5) | 0.868 (11) |
H47A | 0.5422 | 0.7469 | 0.9273 | 0.164* | 0.434 (6) |
H47B | 0.5367 | 0.6560 | 0.9118 | 0.164* | 0.434 (6) |
H47C | 0.5823 | 0.6815 | 0.9594 | 0.164* | 0.434 (6) |
H47D | 0.5653 | 0.6427 | 0.9384 | 0.164* | 0.434 (6) |
H47E | 0.5708 | 0.7336 | 0.9538 | 0.164* | 0.434 (6) |
H47F | 0.5252 | 0.7081 | 0.9063 | 0.164* | 0.434 (6) |
C48 | 0.5040 (4) | 0.5911 (3) | 0.9775 (3) | 0.100 (5) | 0.868 (11) |
H48A | 0.4966 | 0.5555 | 0.9514 | 0.150* | 0.434 (6) |
H48B | 0.4758 | 0.5824 | 0.9917 | 0.150* | 0.434 (6) |
H48C | 0.5414 | 0.5803 | 0.9995 | 0.150* | 0.434 (6) |
H48D | 0.5126 | 0.5900 | 1.0103 | 0.150* | 0.434 (6) |
H48E | 0.5334 | 0.5631 | 0.9700 | 0.150* | 0.434 (6) |
H48F | 0.4678 | 0.5652 | 0.9623 | 0.150* | 0.434 (6) |
C49 | 0.5130 (3) | 0.7349 (4) | 1.0021 (2) | 0.087 (4) | 0.868 (11) |
H49A | 0.5106 | 0.7899 | 0.9916 | 0.131* | 0.434 (6) |
H49B | 0.5507 | 0.7247 | 1.0239 | 0.131* | 0.434 (6) |
H49C | 0.4853 | 0.7262 | 1.0168 | 0.131* | 0.434 (6) |
H49D | 0.5204 | 0.7040 | 1.0300 | 0.131* | 0.434 (6) |
H49E | 0.4804 | 0.7691 | 0.9976 | 0.131* | 0.434 (6) |
H49F | 0.5457 | 0.7677 | 1.0047 | 0.131* | 0.434 (6) |
C47A | 0.5339 (15) | 0.6102 (16) | 0.9487 (14) | 0.074 (12)* | 0.132 (11) |
H47G | 0.5124 | 0.5608 | 0.9448 | 0.111* | 0.066 (6) |
H47H | 0.5702 | 0.6034 | 0.9730 | 0.111* | 0.066 (6) |
H47I | 0.5399 | 0.6233 | 0.9204 | 0.111* | 0.066 (6) |
H47J | 0.5693 | 0.6309 | 0.9473 | 0.111* | 0.066 (6) |
H47K | 0.5114 | 0.5883 | 0.9191 | 0.111* | 0.066 (6) |
H47L | 0.5418 | 0.5683 | 0.9717 | 0.111* | 0.066 (6) |
C48A | 0.4904 (17) | 0.657 (2) | 1.0055 (8) | 0.074 (12)* | 0.132 (11) |
H48G | 0.4699 | 0.6062 | 1.0013 | 0.111* | 0.066 (6) |
H48H | 0.4682 | 0.6985 | 1.0127 | 0.111* | 0.066 (6) |
H48I | 0.5263 | 0.6512 | 1.0304 | 0.111* | 0.066 (6) |
H48J | 0.5064 | 0.6977 | 1.0283 | 0.111* | 0.066 (6) |
H48K | 0.5081 | 0.6055 | 1.0169 | 0.111* | 0.066 (6) |
H48L | 0.4499 | 0.6527 | 0.9992 | 0.111* | 0.066 (6) |
C49A | 0.5354 (15) | 0.7559 (13) | 0.9684 (14) | 0.074 (12)* | 0.132 (11) |
H49G | 0.5729 | 0.7470 | 0.9908 | 0.111* | 0.066 (6) |
H49H | 0.5163 | 0.7974 | 0.9794 | 0.111* | 0.066 (6) |
H49I | 0.5387 | 0.7725 | 0.9396 | 0.111* | 0.066 (6) |
H49J | 0.5124 | 0.7976 | 0.9491 | 0.111* | 0.066 (6) |
H49K | 0.5689 | 0.7472 | 0.9605 | 0.111* | 0.066 (6) |
H49L | 0.5466 | 0.7721 | 1.0002 | 0.111* | 0.066 (6) |
C50 | 0.3367 (3) | 0.8354 (4) | 0.9993 (3) | 0.065 (2) | |
C51 | 0.3685 (3) | 0.8939 (4) | 1.0368 (2) | 0.087 (3) | |
C52 | 0.3800 (8) | 0.9717 (7) | 1.0152 (5) | 0.088 (3)* | 0.217 (12) |
H52A | 0.3478 | 0.9837 | 0.9879 | 0.132* | 0.108 (6) |
H52B | 0.4136 | 0.9652 | 1.0072 | 0.132* | 0.108 (6) |
H52C | 0.3857 | 1.0153 | 1.0369 | 0.132* | 0.108 (6) |
H52D | 0.4169 | 0.9924 | 1.0334 | 0.132* | 0.108 (6) |
H52E | 0.3512 | 1.0109 | 1.0142 | 0.132* | 0.108 (6) |
H52F | 0.3791 | 0.9609 | 0.9844 | 0.132* | 0.108 (6) |
C53 | 0.4249 (5) | 0.8554 (9) | 1.0656 (6) | 0.088 (3)* | 0.217 (12) |
H53A | 0.4458 | 0.8920 | 1.0897 | 0.132* | 0.108 (6) |
H53B | 0.4469 | 0.8436 | 1.0463 | 0.132* | 0.108 (6) |
H53C | 0.4176 | 0.8061 | 1.0791 | 0.132* | 0.108 (6) |
H53D | 0.4277 | 0.8025 | 1.0537 | 0.132* | 0.108 (6) |
H53E | 0.4266 | 0.8508 | 1.0971 | 0.132* | 0.108 (6) |
H53F | 0.4559 | 0.8884 | 1.0643 | 0.132* | 0.108 (6) |
C54 | 0.3337 (6) | 0.9130 (11) | 1.0673 (5) | 0.088 (3)* | 0.217 (12) |
H54A | 0.3005 | 0.9439 | 1.0500 | 0.132* | 0.108 (6) |
H54B | 0.3566 | 0.9437 | 1.0936 | 0.132* | 0.108 (6) |
H54C | 0.3219 | 0.8634 | 1.0775 | 0.132* | 0.108 (6) |
H54D | 0.3522 | 0.8901 | 1.0974 | 0.132* | 0.108 (6) |
H54E | 0.2960 | 0.8903 | 1.0538 | 0.132* | 0.108 (6) |
H54F | 0.3308 | 0.9706 | 1.0699 | 0.132* | 0.108 (6) |
C52A | 0.4053 (7) | 0.9465 (10) | 1.0180 (5) | 0.088 (3)* | 0.302 (12) |
H52G | 0.4387 | 0.9169 | 1.0187 | 0.132* | 0.151 (6) |
H52H | 0.4166 | 0.9944 | 1.0366 | 0.132* | 0.151 (6) |
H52I | 0.3837 | 0.9616 | 0.9867 | 0.132* | 0.151 (6) |
H52J | 0.3873 | 0.9984 | 1.0093 | 0.132* | 0.151 (6) |
H52K | 0.4094 | 0.9209 | 0.9914 | 0.132* | 0.151 (6) |
H52L | 0.4423 | 0.9536 | 1.0413 | 0.132* | 0.151 (6) |
C53A | 0.4064 (7) | 0.8493 (8) | 1.0795 (4) | 0.088 (3)* | 0.302 (12) |
H53G | 0.4251 | 0.8051 | 1.0704 | 0.132* | 0.151 (6) |
H53H | 0.3835 | 0.8289 | 1.0965 | 0.132* | 0.151 (6) |
H53I | 0.4347 | 0.8858 | 1.0987 | 0.132* | 0.151 (6) |
H53J | 0.4038 | 0.8748 | 1.1067 | 0.132* | 0.151 (6) |
H53K | 0.4454 | 0.8510 | 1.0806 | 0.132* | 0.151 (6) |
H53L | 0.3941 | 0.7940 | 1.0783 | 0.132* | 0.151 (6) |
C54A | 0.3258 (5) | 0.9458 (10) | 1.0492 (6) | 0.088 (3)* | 0.302 (12) |
H54G | 0.3038 | 0.9770 | 1.0227 | 0.132* | 0.151 (6) |
H54H | 0.3459 | 0.9817 | 1.0740 | 0.132* | 0.151 (6) |
H54I | 0.3007 | 0.9118 | 1.0587 | 0.132* | 0.151 (6) |
H54J | 0.3299 | 0.9367 | 1.0809 | 0.132* | 0.151 (6) |
H54K | 0.2877 | 0.9319 | 1.0295 | 0.132* | 0.151 (6) |
H54L | 0.3329 | 1.0019 | 1.0449 | 0.132* | 0.151 (6) |
C52B | 0.4250 (5) | 0.9136 (11) | 1.0308 (6) | 0.088 (3)* | 0.148 (12) |
H52M | 0.4466 | 0.9496 | 1.0550 | 0.132* | 0.074 (6) |
H52N | 0.4178 | 0.9390 | 1.0014 | 0.132* | 0.074 (6) |
H52O | 0.4463 | 0.8646 | 1.0324 | 0.132* | 0.074 (6) |
H52P | 0.4272 | 0.8859 | 1.0042 | 0.132* | 0.074 (6) |
H52Q | 0.4560 | 0.8965 | 1.0578 | 0.132* | 0.074 (6) |
H52R | 0.4275 | 0.9709 | 1.0268 | 0.132* | 0.074 (6) |
C53B | 0.3799 (8) | 0.8571 (9) | 1.0843 (4) | 0.088 (3)* | 0.148 (12) |
H53M | 0.4009 | 0.8950 | 1.1077 | 0.132* | 0.074 (6) |
H53N | 0.4019 | 0.8084 | 1.0872 | 0.132* | 0.074 (6) |
H53O | 0.3442 | 0.8447 | 1.0882 | 0.132* | 0.074 (6) |
H53P | 0.3638 | 0.8037 | 1.0810 | 0.132* | 0.074 (6) |
H53Q | 0.3628 | 0.8903 | 1.1015 | 0.132* | 0.074 (6) |
H53R | 0.4205 | 0.8540 | 1.1005 | 0.132* | 0.074 (6) |
C54B | 0.3335 (6) | 0.9706 (7) | 1.0322 (6) | 0.088 (3)* | 0.148 (12) |
H54M | 0.3535 | 1.0076 | 1.0564 | 0.132* | 0.074 (6) |
H54N | 0.2971 | 0.9576 | 1.0345 | 0.132* | 0.074 (6) |
H54O | 0.3278 | 0.9952 | 1.0027 | 0.132* | 0.074 (6) |
H54P | 0.2987 | 0.9660 | 1.0060 | 0.132* | 0.074 (6) |
H54Q | 0.3552 | 1.0160 | 1.0279 | 0.132* | 0.074 (6) |
H54R | 0.3244 | 0.9784 | 1.0597 | 0.132* | 0.074 (6) |
C52C | 0.4320 (3) | 0.8794 (10) | 1.0481 (6) | 0.088 (3)* | 0.333 (12) |
H52S | 0.4534 | 0.9175 | 1.0712 | 0.132* | 0.167 (6) |
H52T | 0.4414 | 0.8863 | 1.0207 | 0.132* | 0.167 (6) |
H52U | 0.4414 | 0.8253 | 1.0597 | 0.132* | 0.167 (6) |
H52V | 0.4374 | 0.8352 | 1.0299 | 0.132* | 0.167 (6) |
H52X | 0.4494 | 0.8665 | 1.0804 | 0.132* | 0.167 (6) |
H52Y | 0.4494 | 0.9274 | 1.0414 | 0.132* | 0.167 (6) |
C53C | 0.3529 (7) | 0.8792 (10) | 1.0796 (4) | 0.088 (3)* | 0.333 (12) |
H53S | 0.3721 | 0.9182 | 1.1030 | 0.132* | 0.167 (6) |
H53T | 0.3646 | 0.8257 | 1.0912 | 0.132* | 0.167 (6) |
H53U | 0.3123 | 0.8845 | 1.0718 | 0.132* | 0.167 (6) |
H53V | 0.3272 | 0.8340 | 1.0743 | 0.132* | 0.167 (6) |
H53X | 0.3347 | 0.9266 | 1.0861 | 0.132* | 0.167 (6) |
H53Y | 0.3870 | 0.8678 | 1.1055 | 0.132* | 0.167 (6) |
C54C | 0.3543 (7) | 0.9810 (5) | 1.0210 (5) | 0.088 (3)* | 0.333 (12) |
H54S | 0.3757 | 1.0170 | 1.0453 | 0.132* | 0.167 (6) |
H54T | 0.3141 | 0.9903 | 1.0138 | 0.132* | 0.167 (6) |
H54U | 0.3641 | 0.9906 | 0.9940 | 0.132* | 0.167 (6) |
H54V | 0.3269 | 0.9816 | 0.9901 | 0.132* | 0.167 (6) |
H54X | 0.3885 | 1.0083 | 1.0215 | 0.132* | 0.167 (6) |
H54Y | 0.3385 | 1.0080 | 1.0414 | 0.132* | 0.167 (6) |
C55 | 0.2084 (3) | 0.8139 (3) | 0.8906 (3) | 0.0563 (18) | |
C56 | 0.1514 (2) | 0.8521 (3) | 0.8600 (3) | 0.093 (3) | |
C57 | 0.1559 (6) | 0.8883 (7) | 0.8163 (4) | 0.187 (7)* | |
H57A | 0.1653 | 0.8465 | 0.7985 | 0.281* | 0.5 |
H57B | 0.1854 | 0.9288 | 0.8243 | 0.281* | 0.5 |
H57C | 0.1200 | 0.9125 | 0.7984 | 0.281* | 0.5 |
H57D | 0.1485 | 0.9454 | 0.8156 | 0.281* | 0.5 |
H57E | 0.1284 | 0.8630 | 0.7898 | 0.281* | 0.5 |
H57F | 0.1937 | 0.8794 | 0.8157 | 0.281* | 0.5 |
C58 | 0.1058 (3) | 0.7864 (4) | 0.8473 (3) | 0.086 (3) | |
H58A | 0.1022 | 0.7644 | 0.8750 | 0.128* | 0.5 |
H58B | 0.1165 | 0.7443 | 0.8305 | 0.128* | 0.5 |
H58C | 0.0698 | 0.8092 | 0.8284 | 0.128* | 0.5 |
H58D | 0.0901 | 0.7809 | 0.8143 | 0.128* | 0.5 |
H58E | 0.0758 | 0.8010 | 0.8587 | 0.128* | 0.5 |
H58F | 0.1225 | 0.7360 | 0.8609 | 0.128* | 0.5 |
C59 | 0.1352 (4) | 0.9174 (4) | 0.8878 (4) | 0.195 (9) | |
H59A | 0.1319 | 0.8940 | 0.9153 | 0.292* | 0.5 |
H59B | 0.0992 | 0.9409 | 0.8695 | 0.292* | 0.5 |
H59C | 0.1641 | 0.9586 | 0.8962 | 0.292* | 0.5 |
H59D | 0.1316 | 0.9683 | 0.8720 | 0.292* | 0.5 |
H59E | 0.1643 | 0.9214 | 0.9178 | 0.292* | 0.5 |
H59F | 0.0993 | 0.9037 | 0.8911 | 0.292* | 0.5 |
C60 | 0.1529 (3) | 0.7009 (4) | 1.0025 (2) | 0.0512 (15) | |
C61 | 0.1160 (2) | 0.7552 (3) | 1.01986 (15) | 0.0635 (19) | |
C62 | 0.0632 (2) | 0.7777 (5) | 0.97905 (18) | 0.084 (3) | |
H62A | 0.0374 | 0.8080 | 0.9898 | 0.126* | |
H62B | 0.0445 | 0.7293 | 0.9639 | 0.126* | |
H62C | 0.0742 | 0.8099 | 0.9576 | 0.126* | |
C63 | 0.1485 (3) | 0.8311 (4) | 1.0416 (2) | 0.087 (3) | |
H63A | 0.1316 | 0.8542 | 1.0624 | 0.131* | |
H63B | 0.1467 | 0.8695 | 1.0178 | 0.131* | |
H63C | 0.1877 | 0.8176 | 1.0584 | 0.131* | |
C64 | 0.0987 (3) | 0.7089 (4) | 1.05535 (19) | 0.080 (2) | |
H64A | 0.1303 | 0.7071 | 1.0841 | 0.121* | |
H64B | 0.0880 | 0.6548 | 1.0445 | 0.121* | |
H64C | 0.0669 | 0.7355 | 1.0599 | 0.121* | |
C65 | 0.2770 (2) | 0.5551 (4) | 1.03024 (19) | 0.0450 (13) | |
C66 | 0.3177 (2) | 0.5097 (4) | 1.07011 (19) | 0.067 (2) | |
C67 | 0.3789 (3) | 0.5358 (5) | 1.0792 (4) | 0.144 (5) | |
H67A | 0.3931 | 0.5095 | 1.0575 | 0.216* | |
H67B | 0.4022 | 0.5210 | 1.1101 | 0.216* | |
H67C | 0.3802 | 0.5934 | 1.0756 | 0.216* | |
C68 | 0.3013 (4) | 0.5267 (7) | 1.1121 (2) | 0.190 (8) | |
H68A | 0.3254 | 0.5687 | 1.1303 | 0.285* | |
H68B | 0.3060 | 0.4784 | 1.1304 | 0.285* | |
H68C | 0.2620 | 0.5438 | 1.1023 | 0.285* | |
C69 | 0.3116 (3) | 0.4199 (4) | 1.0590 (3) | 0.115 (4) | |
H69A | 0.2719 | 0.4070 | 1.0436 | 0.173* | |
H69B | 0.3261 | 0.3894 | 1.0872 | 0.173* | |
H69C | 0.3328 | 0.4065 | 1.0393 | 0.173* | |
C70 | 0.1195 (3) | 0.3940 (5) | 0.9873 (2) | 0.0540 (16) | |
C71 | 0.1021 (3) | 0.3574 (4) | 1.0256 (2) | 0.087 (3) | |
C72 | 0.0459 (4) | 0.4018 (8) | 1.0183 (6) | 0.101 (2)* | 0.549 (10) |
H72A | 0.0196 | 0.3912 | 0.9876 | 0.151* | 0.275 (5) |
H72B | 0.0530 | 0.4589 | 1.0221 | 0.151* | 0.275 (5) |
H72C | 0.0296 | 0.3831 | 1.0405 | 0.151* | 0.275 (5) |
H72D | 0.0485 | 0.4310 | 1.0459 | 0.151* | 0.275 (5) |
H72E | 0.0152 | 0.3632 | 1.0114 | 0.151* | 0.275 (5) |
H72F | 0.0385 | 0.4390 | 0.9930 | 0.151* | 0.275 (5) |
C73 | 0.0910 (6) | 0.2671 (5) | 1.0224 (6) | 0.101 (2)* | 0.549 (10) |
H73A | 0.0631 | 0.2544 | 0.9927 | 0.151* | 0.275 (5) |
H73B | 0.0770 | 0.2507 | 1.0463 | 0.151* | 0.275 (5) |
H73C | 0.1260 | 0.2389 | 1.0260 | 0.151* | 0.275 (5) |
H73D | 0.1143 | 0.2416 | 1.0506 | 0.151* | 0.275 (5) |
H73E | 0.1004 | 0.2452 | 0.9970 | 0.151* | 0.275 (5) |
H73F | 0.0514 | 0.2571 | 1.0174 | 0.151* | 0.275 (5) |
C74 | 0.1443 (5) | 0.3789 (9) | 1.0730 (3) | 0.101 (2)* | 0.549 (10) |
H74A | 0.1672 | 0.4240 | 1.0703 | 0.151* | 0.275 (5) |
H74B | 0.1686 | 0.3333 | 1.0856 | 0.151* | 0.275 (5) |
H74C | 0.1238 | 0.3931 | 1.0931 | 0.151* | 0.275 (5) |
H74D | 0.1391 | 0.3429 | 1.0957 | 0.151* | 0.275 (5) |
H74E | 0.1378 | 0.4337 | 1.0804 | 0.151* | 0.275 (5) |
H74F | 0.1826 | 0.3739 | 1.0729 | 0.151* | 0.275 (5) |
C72A | 0.0744 (7) | 0.4089 (9) | 1.0525 (6) | 0.101 (2)* | 0.451 (10) |
H72G | 0.1026 | 0.4441 | 1.0730 | 0.151* | 0.225 (5) |
H72H | 0.0587 | 0.3746 | 1.0701 | 0.151* | 0.225 (5) |
H72I | 0.0444 | 0.4408 | 1.0313 | 0.151* | 0.225 (5) |
H72J | 0.0345 | 0.3955 | 1.0433 | 0.151* | 0.225 (5) |
H72K | 0.0785 | 0.4650 | 1.0462 | 0.151* | 0.225 (5) |
H72L | 0.0927 | 0.3989 | 1.0850 | 0.151* | 0.225 (5) |
C73A | 0.0648 (6) | 0.2841 (8) | 1.0056 (6) | 0.101 (2)* | 0.451 (10) |
H73G | 0.0802 | 0.2549 | 0.9857 | 0.151* | 0.225 (5) |
H73H | 0.0266 | 0.3016 | 0.9882 | 0.151* | 0.225 (5) |
H73I | 0.0639 | 0.2494 | 1.0304 | 0.151* | 0.225 (5) |
H73J | 0.0336 | 0.2824 | 1.0171 | 0.151* | 0.225 (5) |
H73K | 0.0872 | 0.2356 | 1.0147 | 0.151* | 0.225 (5) |
H73L | 0.0500 | 0.2878 | 0.9725 | 0.151* | 0.225 (5) |
C74A | 0.1603 (4) | 0.3278 (11) | 1.0580 (6) | 0.101 (2)* | 0.451 (10) |
H74G | 0.1756 | 0.2894 | 1.0420 | 0.151* | 0.225 (5) |
H74H | 0.1559 | 0.3025 | 1.0846 | 0.151* | 0.225 (5) |
H74I | 0.1859 | 0.3730 | 1.0677 | 0.151* | 0.225 (5) |
H74J | 0.1694 | 0.3539 | 1.0875 | 0.151* | 0.225 (5) |
H74K | 0.1891 | 0.3407 | 1.0449 | 0.151* | 0.225 (5) |
H74L | 0.1590 | 0.2703 | 1.0618 | 0.151* | 0.225 (5) |
C75 | 0.0624 (2) | 0.5020 (4) | 0.87601 (18) | 0.0407 (12) | |
C76 | 0.00511 (19) | 0.5232 (3) | 0.84082 (16) | 0.0544 (16) | |
C77 | 0.0039 (3) | 0.4943 (4) | 0.79379 (19) | 0.093 (3) | |
H77A | −0.0324 | 0.5074 | 0.7709 | 0.140* | 0.5 |
H77B | 0.0095 | 0.4368 | 0.7946 | 0.140* | 0.5 |
H77C | 0.0339 | 0.5205 | 0.7862 | 0.140* | 0.5 |
H77D | 0.0397 | 0.4691 | 0.7969 | 0.140* | 0.5 |
H77E | −0.0022 | 0.5397 | 0.7732 | 0.140* | 0.5 |
H77F | −0.0266 | 0.4559 | 0.7816 | 0.140* | 0.5 |
C78 | −0.0063 (3) | 0.6135 (3) | 0.8392 (2) | 0.0642 (18) | |
H78A | −0.0431 | 0.6247 | 0.8165 | 0.096* | 0.5 |
H78B | 0.0228 | 0.6415 | 0.8313 | 0.096* | 0.5 |
H78C | −0.0056 | 0.6315 | 0.8690 | 0.096* | 0.5 |
H78D | 0.0258 | 0.6404 | 0.8614 | 0.096* | 0.5 |
H78E | −0.0401 | 0.6236 | 0.8466 | 0.096* | 0.5 |
H78F | −0.0117 | 0.6336 | 0.8088 | 0.096* | 0.5 |
C79 | −0.0401 (3) | 0.4787 (4) | 0.8542 (3) | 0.091 (3) | |
H79A | −0.0773 | 0.4910 | 0.8323 | 0.137* | 0.5 |
H79B | −0.0381 | 0.4954 | 0.8845 | 0.137* | 0.5 |
H79C | −0.0335 | 0.4214 | 0.8542 | 0.137* | 0.5 |
H79D | −0.0220 | 0.4475 | 0.8817 | 0.137* | 0.5 |
H79E | −0.0612 | 0.4432 | 0.8295 | 0.137* | 0.5 |
H79F | −0.0658 | 0.5171 | 0.8598 | 0.137* | 0.5 |
C80 | 0.0766 (3) | 0.2407 (3) | 0.83826 (19) | 0.0432 (13) | |
C81 | 0.0250 (2) | 0.1882 (3) | 0.82885 (17) | 0.0555 (16) | |
C82 | −0.0173 (3) | 0.2057 (5) | 0.78089 (18) | 0.096 (3) | |
H82A | −0.0504 | 0.1719 | 0.7750 | 0.144* | 0.5 |
H82B | 0.0003 | 0.1948 | 0.7583 | 0.144* | 0.5 |
H82C | −0.0286 | 0.2615 | 0.7789 | 0.144* | 0.5 |
H82D | −0.0021 | 0.2469 | 0.7665 | 0.144* | 0.5 |
H82E | −0.0528 | 0.2240 | 0.7832 | 0.144* | 0.5 |
H82F | −0.0239 | 0.1573 | 0.7626 | 0.144* | 0.5 |
C83 | −0.0033 (3) | 0.2019 (5) | 0.8646 (2) | 0.089 (3) | |
H83A | −0.0363 | 0.1677 | 0.8578 | 0.134* | 0.5 |
H83B | −0.0147 | 0.2575 | 0.8638 | 0.134* | 0.5 |
H83C | 0.0234 | 0.1892 | 0.8948 | 0.134* | 0.5 |
H83D | 0.0179 | 0.2419 | 0.8864 | 0.134* | 0.5 |
H83E | −0.0037 | 0.1521 | 0.8804 | 0.134* | 0.5 |
H83F | −0.0418 | 0.2204 | 0.8495 | 0.134* | 0.5 |
C84 | 0.0459 (3) | 0.1017 (3) | 0.8314 (3) | 0.111 (4) | |
H84A | 0.0141 | 0.0653 | 0.8256 | 0.167* | 0.5 |
H84B | 0.0733 | 0.0914 | 0.8617 | 0.167* | 0.5 |
H84C | 0.0637 | 0.0934 | 0.8087 | 0.167* | 0.5 |
H84D | 0.0866 | 0.1015 | 0.8384 | 0.167* | 0.5 |
H84E | 0.0274 | 0.0754 | 0.8023 | 0.167* | 0.5 |
H84F | 0.0370 | 0.0733 | 0.8553 | 0.167* | 0.5 |
C85 | 0.2315 (2) | 0.2431 (3) | 0.90618 (18) | 0.0389 (12) | |
C86 | 0.2762 (3) | 0.1833 (5) | 0.9341 (2) | 0.056 (2) | 0.788 (15) |
C87 | 0.2957 (4) | 0.2007 (6) | 0.9856 (2) | 0.072 (3) | 0.788 (15) |
H87A | 0.3101 | 0.2550 | 0.9914 | 0.109* | 0.394 (7) |
H87B | 0.3254 | 0.1634 | 1.0019 | 0.109* | 0.394 (7) |
H87C | 0.2639 | 0.1948 | 0.9962 | 0.109* | 0.394 (7) |
H87D | 0.2895 | 0.1537 | 1.0016 | 0.109* | 0.394 (7) |
H87E | 0.2742 | 0.2454 | 0.9911 | 0.109* | 0.394 (7) |
H87F | 0.3357 | 0.2140 | 0.9968 | 0.109* | 0.394 (7) |
C88 | 0.2507 (5) | 0.0988 (5) | 0.9247 (4) | 0.143 (8) | 0.788 (15) |
H88A | 0.2397 | 0.0871 | 0.8923 | 0.215* | 0.394 (7) |
H88B | 0.2177 | 0.0959 | 0.9339 | 0.215* | 0.394 (7) |
H88C | 0.2787 | 0.0600 | 0.9420 | 0.215* | 0.394 (7) |
H88D | 0.2510 | 0.0750 | 0.9532 | 0.215* | 0.394 (7) |
H88E | 0.2730 | 0.0661 | 0.9115 | 0.215* | 0.394 (7) |
H88F | 0.2120 | 0.1020 | 0.9035 | 0.215* | 0.394 (7) |
C89 | 0.3277 (4) | 0.1878 (8) | 0.9184 (3) | 0.096 (5) | 0.788 (15) |
H89A | 0.3155 | 0.1782 | 0.8857 | 0.145* | 0.394 (7) |
H89B | 0.3552 | 0.1475 | 0.9344 | 0.145* | 0.394 (7) |
H89C | 0.3447 | 0.2405 | 0.9252 | 0.145* | 0.394 (7) |
H89D | 0.3615 | 0.1993 | 0.9445 | 0.145* | 0.394 (7) |
H89E | 0.3218 | 0.2299 | 0.8958 | 0.145* | 0.394 (7) |
H89F | 0.3322 | 0.1369 | 0.9050 | 0.145* | 0.394 (7) |
C86A | 0.273 (2) | 0.179 (3) | 0.9398 (15) | 0.056 (2) | 0.212 (15) |
C87A | 0.3248 (10) | 0.221 (2) | 0.9733 (8) | 0.097 (10)* | 0.212 (15) |
H87G | 0.3426 | 0.2540 | 0.9565 | 0.145* | 0.106 (7) |
H87H | 0.3516 | 0.1813 | 0.9910 | 0.145* | 0.106 (7) |
H87I | 0.3130 | 0.2547 | 0.9938 | 0.145* | 0.106 (7) |
H87J | 0.3289 | 0.2060 | 1.0044 | 0.145* | 0.106 (7) |
H87K | 0.3199 | 0.2787 | 0.9698 | 0.145* | 0.106 (7) |
H87L | 0.3584 | 0.2053 | 0.9670 | 0.145* | 0.106 (7) |
C88A | 0.2361 (12) | 0.139 (2) | 0.9536 (11) | 0.097 (10)* | 0.212 (15) |
H88G | 0.2554 | 0.0963 | 0.9740 | 0.145* | 0.106 (7) |
H88H | 0.2066 | 0.1169 | 0.9272 | 0.145* | 0.106 (7) |
H88I | 0.2193 | 0.1755 | 0.9696 | 0.145* | 0.106 (7) |
H88J | 0.1988 | 0.1629 | 0.9399 | 0.145* | 0.106 (7) |
H88K | 0.2476 | 0.1422 | 0.9867 | 0.145* | 0.106 (7) |
H88L | 0.2349 | 0.0836 | 0.9443 | 0.145* | 0.106 (7) |
C89A | 0.3000 (14) | 0.1241 (18) | 0.9079 (10) | 0.097 (10)* | 0.212 (15) |
H89G | 0.3267 | 0.1560 | 0.8990 | 0.145* | 0.106 (7) |
H89H | 0.2697 | 0.1063 | 0.8806 | 0.145* | 0.106 (7) |
H89I | 0.3193 | 0.0779 | 0.9253 | 0.145* | 0.106 (7) |
H89J | 0.2837 | 0.0708 | 0.9042 | 0.145* | 0.106 (7) |
H89K | 0.3408 | 0.1205 | 0.9226 | 0.145* | 0.106 (7) |
H89L | 0.2912 | 0.1489 | 0.8780 | 0.145* | 0.106 (7) |
C4 | 0.3198 (7) | 0.4281 (10) | 0.9166 (6) | 0.059 (2)* | 0.408 (6) |
H4A | 0.3040 | 0.4278 | 0.9408 | 0.088* | 0.408 (6) |
H4B | 0.3608 | 0.4291 | 0.9298 | 0.088* | 0.408 (6) |
H4C | 0.3078 | 0.3802 | 0.8980 | 0.088* | 0.408 (6) |
C3 | 0.3000 (7) | 0.4984 (16) | 0.8881 (8) | 0.0531 (16)* | 0.408 (6) |
H3A | 0.3076 | 0.5449 | 0.9086 | 0.064* | 0.408 (6) |
H3B | 0.3238 | 0.5043 | 0.8692 | 0.064* | 0.408 (6) |
N1 | 0.2425 (5) | 0.5038 (8) | 0.8583 (4) | 0.050 (2)* | 0.408 (6) |
H1A | 0.2350 | 0.4545 | 0.8401 | 0.061* | 0.408 (6) |
H1B | 0.2197 | 0.5005 | 0.8781 | 0.061* | 0.408 (6) |
C1 | 0.2184 (7) | 0.5670 (16) | 0.8268 (8) | 0.0531 (16)* | 0.408 (6) |
H1C | 0.2393 | 0.5692 | 0.8055 | 0.064* | 0.408 (6) |
H1D | 0.2264 | 0.6172 | 0.8442 | 0.064* | 0.408 (6) |
C2 | 0.1586 (6) | 0.5672 (11) | 0.7995 (6) | 0.059 (2)* | 0.408 (6) |
H2A | 0.1488 | 0.5175 | 0.7824 | 0.088* | 0.408 (6) |
H2B | 0.1503 | 0.6120 | 0.7783 | 0.088* | 0.408 (6) |
H2C | 0.1365 | 0.5722 | 0.8194 | 0.088* | 0.408 (6) |
C4A | 0.3482 (12) | 0.508 (2) | 0.9313 (10) | 0.059 (2)* | 0.218 (10) |
H4A1 | 0.3727 | 0.5452 | 0.9230 | 0.088* | 0.218 (10) |
H4A2 | 0.3666 | 0.4563 | 0.9386 | 0.088* | 0.218 (10) |
H4A3 | 0.3406 | 0.5286 | 0.9577 | 0.088* | 0.218 (10) |
C3A | 0.2953 (15) | 0.500 (2) | 0.8932 (12) | 0.0531 (16)* | 0.218 (10) |
H3A1 | 0.3021 | 0.4607 | 0.8721 | 0.064* | 0.218 (10) |
H3A2 | 0.2683 | 0.4748 | 0.9054 | 0.064* | 0.218 (10) |
N1A | 0.2670 (9) | 0.5660 (14) | 0.8660 (8) | 0.050 (2)* | 0.218 (10) |
H1A1 | 0.2919 | 0.5852 | 0.8500 | 0.061* | 0.218 (10) |
H1A2 | 0.2662 | 0.6084 | 0.8876 | 0.061* | 0.218 (10) |
C1A | 0.2114 (11) | 0.563 (2) | 0.8325 (11) | 0.0531 (16)* | 0.218 (10) |
H1A3 | 0.1854 | 0.5508 | 0.8488 | 0.064* | 0.218 (10) |
H1A4 | 0.2104 | 0.5170 | 0.8127 | 0.064* | 0.218 (10) |
C2A | 0.1875 (14) | 0.6304 (17) | 0.8027 (11) | 0.059 (2)* | 0.218 (10) |
H2A1 | 0.1745 | 0.6704 | 0.8194 | 0.088* | 0.218 (10) |
H2A2 | 0.1559 | 0.6123 | 0.7765 | 0.088* | 0.218 (10) |
H2A3 | 0.2162 | 0.6536 | 0.7923 | 0.088* | 0.218 (10) |
C4B | 0.3309 (8) | 0.4770 (13) | 0.9390 (6) | 0.059 (2)* | 0.373 (10) |
H4B1 | 0.3342 | 0.5261 | 0.9564 | 0.088* | 0.373 (10) |
H4B2 | 0.3685 | 0.4567 | 0.9430 | 0.088* | 0.373 (10) |
H4B3 | 0.3103 | 0.4374 | 0.9497 | 0.088* | 0.373 (10) |
C3B | 0.3008 (9) | 0.4932 (17) | 0.8909 (8) | 0.0531 (16)* | 0.373 (10) |
H3B1 | 0.3289 | 0.5112 | 0.8777 | 0.064* | 0.373 (10) |
H3B2 | 0.2859 | 0.4419 | 0.8763 | 0.064* | 0.373 (10) |
N1B | 0.2552 (6) | 0.5492 (10) | 0.8770 (5) | 0.050 (2)* | 0.373 (10) |
H1B1 | 0.2715 | 0.6013 | 0.8893 | 0.061* | 0.373 (10) |
H1B2 | 0.2297 | 0.5344 | 0.8934 | 0.061* | 0.373 (10) |
C1B | 0.2202 (9) | 0.5628 (18) | 0.8306 (7) | 0.0531 (16)* | 0.373 (10) |
H1B3 | 0.2029 | 0.5115 | 0.8179 | 0.064* | 0.373 (10) |
H1B4 | 0.2448 | 0.5787 | 0.8137 | 0.064* | 0.373 (10) |
C2B | 0.1752 (7) | 0.6216 (11) | 0.8211 (7) | 0.059 (2)* | 0.373 (10) |
H2B1 | 0.1456 | 0.6015 | 0.8316 | 0.088* | 0.373 (10) |
H2B2 | 0.1595 | 0.6315 | 0.7884 | 0.088* | 0.373 (10) |
H2B3 | 0.1902 | 0.6711 | 0.8370 | 0.088* | 0.373 (10) |
O99 | 0.0284 (3) | 0.0147 (6) | 1.0084 (3) | 0.149 (3)* | |
C99 | 0.0505 (8) | 0.0303 (11) | 0.9709 (7) | 0.164 (6)* | |
O98 | 0.0207 (10) | 0.0005 (15) | 0.9366 (9) | 0.185 (8)* | 0.5 |
C98 | 0.1054 (12) | 0.0555 (17) | 0.9929 (10) | 0.145 (9)* | 0.5 |
H98A | 0.1307 | 0.0098 | 0.9989 | 0.218* | 0.5 |
H98B | 0.1083 | 0.0809 | 1.0217 | 0.218* | 0.5 |
H98C | 0.1158 | 0.0936 | 0.9737 | 0.218* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cr1 | 0.0500 (6) | 0.0283 (5) | 0.0352 (5) | −0.0023 (4) | 0.0180 (4) | −0.0011 (3) |
Mn1 | 0.0500 (6) | 0.0283 (5) | 0.0352 (5) | −0.0023 (4) | 0.0180 (4) | −0.0011 (3) |
Cr2 | 0.0309 (5) | 0.0340 (5) | 0.0263 (5) | −0.0044 (3) | 0.0054 (3) | −0.0035 (3) |
Mn2 | 0.0309 (5) | 0.0340 (5) | 0.0263 (5) | −0.0044 (3) | 0.0054 (3) | −0.0035 (3) |
Cr3 | 0.0460 (5) | 0.0406 (5) | 0.0307 (4) | −0.0138 (4) | 0.0092 (4) | −0.0044 (4) |
Cr4 | 0.0395 (5) | 0.0360 (5) | 0.0336 (4) | −0.0080 (4) | 0.0044 (4) | −0.0005 (4) |
Cr5 | 0.0296 (5) | 0.0356 (6) | 0.0526 (6) | −0.0061 (4) | 0.0025 (4) | −0.0061 (4) |
Mn5 | 0.0296 (5) | 0.0356 (6) | 0.0526 (6) | −0.0061 (4) | 0.0025 (4) | −0.0061 (4) |
Cr6 | 0.0470 (6) | 0.0347 (6) | 0.0608 (7) | −0.0010 (4) | 0.0187 (5) | −0.0138 (4) |
Mn6 | 0.0470 (6) | 0.0347 (6) | 0.0608 (7) | −0.0010 (4) | 0.0187 (5) | −0.0138 (4) |
Cr7 | 0.0369 (5) | 0.0453 (5) | 0.0343 (4) | −0.0056 (4) | 0.0088 (4) | −0.0145 (4) |
Cr8 | 0.0364 (4) | 0.0373 (5) | 0.0314 (4) | −0.0060 (4) | 0.0089 (3) | −0.0065 (3) |
F1 | 0.0323 (14) | 0.0381 (15) | 0.0262 (13) | −0.0064 (12) | 0.0056 (11) | −0.0063 (12) |
F2 | 0.0381 (15) | 0.0342 (15) | 0.0310 (14) | −0.0039 (12) | 0.0056 (12) | −0.0016 (12) |
F3 | 0.0400 (16) | 0.0379 (16) | 0.0290 (14) | −0.0066 (13) | 0.0050 (12) | −0.0005 (12) |
F4 | 0.0296 (15) | 0.0367 (16) | 0.0447 (17) | −0.0037 (12) | −0.0016 (13) | 0.0023 (13) |
F5 | 0.0429 (17) | 0.0290 (15) | 0.0447 (17) | −0.0032 (13) | 0.0024 (14) | −0.0060 (13) |
F6 | 0.0345 (15) | 0.0379 (16) | 0.0381 (16) | −0.0034 (12) | 0.0061 (12) | −0.0137 (13) |
F7 | 0.0323 (15) | 0.0411 (16) | 0.0347 (15) | −0.0044 (12) | 0.0082 (12) | −0.0084 (13) |
F8 | 0.0409 (16) | 0.0348 (15) | 0.0298 (14) | −0.0064 (12) | 0.0084 (12) | −0.0012 (12) |
O10 | 0.0346 (19) | 0.042 (2) | 0.048 (2) | −0.0039 (16) | 0.0129 (17) | −0.0125 (17) |
O11 | 0.042 (2) | 0.0315 (19) | 0.051 (2) | −0.0060 (16) | 0.0113 (18) | −0.0025 (17) |
O12 | 0.0371 (19) | 0.0339 (19) | 0.041 (2) | −0.0004 (16) | 0.0073 (16) | −0.0073 (16) |
O13 | 0.0292 (18) | 0.042 (2) | 0.0290 (17) | −0.0037 (15) | 0.0031 (14) | −0.0057 (15) |
O20 | 0.0380 (19) | 0.045 (2) | 0.0317 (18) | −0.0050 (16) | 0.0103 (15) | −0.0057 (16) |
O21 | 0.070 (3) | 0.054 (3) | 0.034 (2) | −0.019 (2) | 0.0163 (19) | −0.0044 (18) |
O22 | 0.0312 (18) | 0.045 (2) | 0.0331 (18) | 0.0001 (16) | 0.0036 (15) | −0.0011 (16) |
O23 | 0.037 (2) | 0.045 (2) | 0.039 (2) | −0.0070 (17) | 0.0114 (16) | −0.0121 (17) |
O30 | 0.063 (3) | 0.061 (3) | 0.037 (2) | −0.024 (2) | 0.0183 (19) | −0.0098 (19) |
O31 | 0.053 (2) | 0.054 (2) | 0.046 (2) | −0.016 (2) | 0.0191 (19) | −0.0106 (19) |
O32 | 0.065 (3) | 0.046 (2) | 0.037 (2) | −0.015 (2) | −0.0057 (19) | 0.0046 (18) |
O33 | 0.061 (3) | 0.040 (2) | 0.036 (2) | −0.0108 (19) | −0.0006 (18) | 0.0071 (17) |
O40 | 0.0350 (19) | 0.041 (2) | 0.041 (2) | 0.0019 (16) | 0.0028 (16) | −0.0063 (17) |
O41 | 0.0342 (19) | 0.040 (2) | 0.045 (2) | 0.0038 (16) | −0.0012 (16) | −0.0105 (17) |
O42 | 0.048 (2) | 0.039 (2) | 0.053 (2) | −0.0081 (18) | 0.0099 (19) | 0.0021 (18) |
O43 | 0.038 (2) | 0.035 (2) | 0.090 (3) | −0.0024 (17) | 0.012 (2) | −0.004 (2) |
O50 | 0.052 (3) | 0.037 (2) | 0.069 (3) | −0.0039 (19) | 0.007 (2) | 0.008 (2) |
O51 | 0.054 (3) | 0.038 (2) | 0.063 (3) | 0.0152 (19) | 0.011 (2) | 0.003 (2) |
O52 | 0.046 (2) | 0.039 (2) | 0.082 (3) | −0.0092 (19) | −0.002 (2) | −0.010 (2) |
O53 | 0.120 (4) | 0.039 (3) | 0.061 (3) | −0.006 (3) | 0.022 (3) | −0.018 (2) |
O60 | 0.040 (2) | 0.057 (3) | 0.068 (3) | 0.0008 (19) | 0.010 (2) | −0.032 (2) |
O61 | 0.040 (2) | 0.077 (3) | 0.051 (2) | −0.005 (2) | 0.0147 (19) | −0.030 (2) |
O62 | 0.038 (2) | 0.072 (3) | 0.049 (2) | −0.009 (2) | 0.0056 (19) | −0.023 (2) |
O63 | 0.038 (2) | 0.064 (3) | 0.036 (2) | −0.0070 (19) | 0.0070 (17) | −0.0133 (19) |
O70 | 0.041 (2) | 0.043 (2) | 0.046 (2) | −0.0017 (17) | 0.0116 (17) | −0.0115 (18) |
O71 | 0.0343 (19) | 0.043 (2) | 0.043 (2) | −0.0045 (16) | 0.0091 (16) | −0.0056 (17) |
O72 | 0.046 (2) | 0.074 (3) | 0.040 (2) | −0.006 (2) | 0.0174 (18) | −0.015 (2) |
O73 | 0.056 (2) | 0.057 (3) | 0.043 (2) | −0.006 (2) | 0.0187 (19) | 0.004 (2) |
O80 | 0.046 (2) | 0.042 (2) | 0.0332 (19) | −0.0114 (17) | 0.0088 (16) | −0.0031 (16) |
O81 | 0.078 (3) | 0.042 (2) | 0.031 (2) | −0.022 (2) | 0.010 (2) | −0.0046 (17) |
O82 | 0.049 (2) | 0.042 (2) | 0.0289 (18) | −0.0047 (17) | 0.0042 (16) | −0.0025 (16) |
O83 | 0.051 (2) | 0.0319 (19) | 0.0286 (18) | 0.0025 (16) | 0.0068 (16) | 0.0023 (15) |
C10 | 0.036 (3) | 0.036 (3) | 0.033 (3) | 0.001 (2) | 0.007 (2) | −0.001 (2) |
C15 | 0.035 (3) | 0.028 (3) | 0.043 (3) | −0.002 (2) | 0.006 (2) | −0.009 (2) |
C16 | 0.028 (4) | 0.036 (4) | 0.058 (6) | 0.005 (3) | −0.003 (3) | 0.003 (3) |
C17 | 0.035 (4) | 0.092 (7) | 0.098 (7) | 0.011 (4) | −0.002 (4) | 0.020 (6) |
C18 | 0.066 (6) | 0.110 (8) | 0.048 (5) | 0.030 (6) | −0.018 (4) | −0.012 (5) |
C19 | 0.076 (6) | 0.052 (5) | 0.134 (10) | −0.001 (5) | −0.015 (6) | 0.036 (6) |
C20 | 0.048 (3) | 0.053 (4) | 0.033 (3) | −0.012 (3) | 0.014 (2) | −0.006 (3) |
C21 | 0.078 (5) | 0.061 (4) | 0.038 (3) | −0.019 (3) | 0.026 (3) | −0.011 (3) |
C22 | 0.187 (10) | 0.085 (6) | 0.072 (5) | −0.064 (7) | 0.080 (6) | −0.046 (5) |
C23 | 0.063 (5) | 0.166 (9) | 0.030 (3) | −0.013 (5) | 0.006 (3) | −0.016 (4) |
C24 | 0.076 (5) | 0.072 (5) | 0.050 (4) | 0.004 (4) | 0.035 (3) | 0.006 (3) |
C25 | 0.033 (3) | 0.043 (3) | 0.037 (3) | 0.004 (2) | 0.009 (2) | −0.016 (2) |
C26 | 0.032 (3) | 0.060 (4) | 0.057 (4) | 0.005 (3) | −0.001 (3) | −0.019 (3) |
C27 | 0.044 (4) | 0.072 (5) | 0.119 (7) | 0.009 (3) | 0.028 (4) | 0.008 (5) |
C28 | 0.077 (5) | 0.124 (8) | 0.069 (5) | 0.041 (5) | −0.032 (4) | −0.052 (5) |
C29 | 0.051 (4) | 0.079 (5) | 0.061 (4) | 0.014 (4) | 0.001 (3) | 0.013 (4) |
C30 | 0.056 (4) | 0.053 (4) | 0.037 (3) | −0.016 (3) | 0.015 (3) | −0.001 (3) |
C31 | 0.064 (4) | 0.074 (5) | 0.046 (4) | −0.022 (4) | 0.026 (3) | −0.006 (3) |
C32 | 0.086 (5) | 0.053 (4) | 0.053 (4) | −0.013 (3) | 0.041 (4) | −0.006 (3) |
C33 | 0.061 (5) | 0.210 (13) | 0.112 (8) | 0.027 (7) | 0.046 (5) | 0.082 (8) |
C34 | 0.139 (9) | 0.169 (10) | 0.089 (6) | −0.112 (8) | 0.080 (6) | −0.067 (7) |
C35 | 0.063 (4) | 0.052 (4) | 0.039 (3) | −0.011 (3) | −0.002 (3) | 0.012 (3) |
C37 | 0.067 (6) | 0.105 (9) | 0.064 (6) | −0.014 (6) | 0.005 (5) | 0.054 (6) |
C38 | 0.137 (12) | 0.059 (7) | 0.097 (9) | 0.044 (7) | −0.030 (8) | 0.003 (6) |
C39 | 0.044 (5) | 0.107 (9) | 0.060 (6) | 0.015 (5) | 0.004 (4) | 0.051 (6) |
C40 | 0.041 (3) | 0.036 (3) | 0.063 (4) | −0.005 (3) | 0.003 (3) | 0.009 (3) |
C41 | 0.058 (5) | 0.035 (4) | 0.103 (7) | −0.011 (3) | 0.020 (4) | 0.009 (4) |
C42 | 0.138 (11) | 0.077 (7) | 0.120 (9) | −0.018 (7) | 0.063 (8) | 0.020 (6) |
C43 | 0.168 (12) | 0.029 (5) | 0.211 (15) | −0.028 (6) | 0.109 (12) | −0.010 (6) |
C44 | 0.065 (6) | 0.061 (6) | 0.168 (12) | −0.032 (5) | 0.025 (6) | −0.008 (6) |
C45 | 0.036 (3) | 0.033 (3) | 0.040 (3) | 0.000 (2) | 0.002 (2) | −0.003 (2) |
C46 | 0.037 (3) | 0.076 (5) | 0.054 (4) | 0.017 (3) | −0.013 (3) | −0.017 (3) |
C47 | 0.032 (4) | 0.167 (12) | 0.108 (8) | 0.013 (6) | −0.001 (5) | −0.033 (8) |
C48 | 0.111 (8) | 0.063 (6) | 0.070 (6) | 0.035 (5) | −0.041 (6) | −0.006 (5) |
C49 | 0.066 (6) | 0.082 (6) | 0.067 (6) | 0.017 (5) | −0.036 (5) | −0.028 (5) |
C50 | 0.071 (5) | 0.038 (4) | 0.063 (5) | 0.009 (3) | −0.005 (4) | −0.019 (3) |
C51 | 0.079 (5) | 0.055 (4) | 0.102 (6) | 0.004 (4) | 0.001 (5) | −0.045 (4) |
C55 | 0.038 (3) | 0.021 (3) | 0.099 (6) | 0.000 (2) | 0.009 (3) | 0.000 (3) |
C56 | 0.064 (5) | 0.068 (5) | 0.133 (8) | 0.017 (4) | 0.018 (5) | 0.059 (5) |
C58 | 0.050 (4) | 0.084 (6) | 0.096 (6) | −0.002 (4) | −0.008 (4) | 0.005 (5) |
C59 | 0.082 (7) | 0.050 (5) | 0.36 (2) | 0.037 (5) | −0.036 (10) | −0.042 (9) |
C60 | 0.042 (3) | 0.064 (4) | 0.042 (3) | 0.007 (3) | 0.007 (3) | −0.019 (3) |
C61 | 0.051 (4) | 0.086 (5) | 0.047 (4) | 0.018 (3) | 0.010 (3) | −0.024 (3) |
C62 | 0.055 (4) | 0.119 (7) | 0.074 (5) | 0.033 (5) | 0.018 (4) | −0.011 (5) |
C63 | 0.089 (6) | 0.085 (6) | 0.085 (6) | 0.024 (5) | 0.027 (5) | −0.037 (5) |
C64 | 0.072 (5) | 0.122 (7) | 0.052 (4) | 0.009 (5) | 0.028 (4) | −0.023 (4) |
C65 | 0.041 (3) | 0.051 (4) | 0.041 (3) | −0.003 (3) | 0.011 (3) | −0.017 (3) |
C66 | 0.042 (3) | 0.083 (5) | 0.060 (4) | 0.006 (3) | −0.003 (3) | −0.010 (4) |
C67 | 0.051 (5) | 0.124 (9) | 0.195 (12) | −0.015 (5) | −0.037 (6) | 0.047 (9) |
C68 | 0.200 (14) | 0.30 (2) | 0.037 (5) | 0.154 (14) | 0.004 (6) | 0.014 (8) |
C69 | 0.079 (6) | 0.079 (6) | 0.164 (10) | 0.006 (5) | 0.012 (6) | 0.033 (7) |
C70 | 0.044 (3) | 0.076 (5) | 0.038 (3) | −0.014 (3) | 0.010 (3) | 0.000 (3) |
C71 | 0.080 (5) | 0.129 (8) | 0.055 (4) | −0.033 (5) | 0.029 (4) | 0.002 (5) |
C75 | 0.037 (3) | 0.049 (3) | 0.036 (3) | −0.003 (2) | 0.014 (2) | −0.007 (2) |
C76 | 0.041 (3) | 0.052 (4) | 0.058 (4) | 0.001 (3) | 0.002 (3) | 0.000 (3) |
C77 | 0.102 (6) | 0.096 (6) | 0.049 (4) | 0.029 (5) | −0.013 (4) | −0.016 (4) |
C78 | 0.047 (4) | 0.058 (4) | 0.075 (5) | 0.006 (3) | 0.006 (3) | 0.006 (4) |
C79 | 0.038 (4) | 0.068 (5) | 0.153 (9) | 0.001 (3) | 0.016 (4) | 0.023 (5) |
C80 | 0.056 (3) | 0.027 (3) | 0.039 (3) | −0.004 (2) | 0.006 (3) | 0.003 (2) |
C81 | 0.054 (4) | 0.040 (3) | 0.062 (4) | −0.011 (3) | 0.006 (3) | −0.004 (3) |
C82 | 0.060 (5) | 0.114 (7) | 0.083 (6) | −0.007 (5) | −0.013 (4) | −0.010 (5) |
C83 | 0.073 (5) | 0.092 (6) | 0.103 (7) | −0.044 (5) | 0.032 (5) | −0.014 (5) |
C84 | 0.097 (7) | 0.037 (4) | 0.182 (11) | −0.018 (4) | 0.027 (7) | 0.004 (5) |
C85 | 0.046 (3) | 0.034 (3) | 0.032 (3) | −0.006 (2) | 0.008 (2) | 0.003 (2) |
C86 | 0.069 (4) | 0.050 (4) | 0.034 (4) | 0.007 (3) | −0.003 (3) | 0.011 (3) |
C87 | 0.063 (6) | 0.100 (8) | 0.036 (4) | 0.029 (5) | −0.005 (4) | 0.005 (5) |
C88 | 0.157 (13) | 0.038 (6) | 0.134 (12) | −0.001 (7) | −0.076 (10) | 0.017 (6) |
C89 | 0.085 (8) | 0.128 (11) | 0.062 (6) | 0.065 (8) | 0.007 (5) | 0.011 (6) |
C86A | 0.069 (4) | 0.050 (4) | 0.034 (4) | 0.007 (3) | −0.003 (3) | 0.011 (3) |
Geometric parameters (Å, º) top
Cr1—O81 | 1.966 (4) | C11A—C14A | 1.517 (3) |
Cr1—F8 | 1.972 (3) | C11A—C13A | 1.520 (3) |
Cr1—F1 | 1.981 (3) | C15—C16A | 1.48 (2) |
Cr1—O10 | 1.988 (4) | C15—C16 | 1.515 (7) |
Cr1—O11 | 2.001 (4) | C16—C19 | 1.517 (3) |
Cr1—O83 | 2.003 (3) | C16—C18 | 1.517 (3) |
Cr2—F1 | 1.906 (3) | C16—C17 | 1.517 (3) |
Cr2—F2 | 1.924 (3) | C16A—C19A | 1.518 (3) |
Cr2—O12 | 1.932 (4) | C16A—C18A | 1.518 (3) |
Cr2—O20 | 1.952 (4) | C16A—C17A | 1.518 (3) |
Cr2—O22 | 1.955 (3) | C20—C21 | 1.513 (7) |
Cr2—O13 | 1.955 (3) | C21—C24 | 1.516 (3) |
Cr3—F2 | 1.930 (3) | C21—C23 | 1.516 (3) |
Cr3—F3 | 1.931 (3) | C21—C22 | 1.516 (3) |
Cr3—O32 | 1.951 (4) | C25—C26 | 1.525 (7) |
Cr3—O21 | 1.951 (4) | C26—C29 | 1.514 (3) |
Cr3—O30 | 1.955 (4) | C26—C28 | 1.515 (3) |
Cr3—O23 | 1.963 (4) | C26—C27 | 1.518 (3) |
Cr4—F4 | 1.918 (3) | C30—C31 | 1.502 (8) |
Cr4—F3 | 1.925 (3) | C31—C34 | 1.515 (3) |
Cr4—O40 | 1.940 (4) | C31—C32 | 1.515 (3) |
Cr4—O42 | 1.947 (4) | C31—C33 | 1.516 (3) |
Cr4—O31 | 1.949 (4) | C35—C36 | 1.499 (8) |
Cr4—O33 | 1.960 (4) | C35—C36A | 1.73 (2) |
Cr5—F5 | 1.947 (3) | C36—C39 | 1.517 (3) |
Cr5—F4 | 1.970 (3) | C36—C38 | 1.517 (3) |
Cr5—O50 | 1.971 (4) | C36—C37 | 1.518 (3) |
Cr5—O43 | 1.971 (5) | C36A—C37A | 1.518 (3) |
Cr5—O52 | 1.976 (5) | C36A—C39A | 1.518 (3) |
Cr5—O41 | 2.001 (4) | C36A—C38A | 1.519 (3) |
Cr6—O53 | 1.943 (5) | C40—C41 | 1.513 (8) |
Cr6—F5 | 1.974 (3) | C41—C43 | 1.513 (3) |
Cr6—F6 | 1.978 (3) | C41—C44 | 1.514 (3) |
Cr6—O51 | 1.985 (4) | C41—C44A | 1.518 (3) |
Cr6—O62 | 1.989 (5) | C41—C42A | 1.518 (3) |
Cr6—O60 | 1.989 (4) | C41—C43A | 1.519 (3) |
Cr7—F6 | 1.929 (3) | C41—C42 | 1.521 (3) |
Cr7—O61 | 1.949 (4) | C45—C46 | 1.511 (7) |
Cr7—F7 | 1.954 (3) | C46—C48 | 1.514 (3) |
Cr7—O72 | 1.966 (5) | C46—C49 | 1.515 (3) |
Cr7—O63 | 1.968 (4) | C46—C49A | 1.517 (3) |
Cr7—O70 | 1.981 (4) | C46—C47A | 1.517 (3) |
Cr8—F7 | 1.933 (3) | C46—C47 | 1.518 (3) |
Cr8—F8 | 1.933 (3) | C46—C48A | 1.518 (3) |
Cr8—O73 | 1.942 (4) | C50—C51 | 1.503 (8) |
Cr8—O80 | 1.956 (4) | C51—C54A | 1.514 (3) |
Cr8—O71 | 1.961 (4) | C51—C53 | 1.517 (3) |
Cr8—O82 | 1.965 (4) | C51—C54B | 1.517 (3) |
F1—N1 | 2.885 (14) | C51—C52C | 1.517 (3) |
F1—N1B | 3.783 (16) | C51—C52A | 1.517 (3) |
F1—N1A | 3.87 (2) | C51—C52B | 1.517 (3) |
F2—N1 | 3.326 (13) | C51—C54 | 1.518 (3) |
F2—N1A | 3.59 (3) | C51—C53A | 1.518 (3) |
F2—N1B | 3.913 (15) | C51—C52 | 1.519 (3) |
F3—N1A | 3.09 (3) | C51—C53B | 1.520 (3) |
F3—N1B | 3.622 (17) | C51—C53C | 1.520 (3) |
F3—N1 | 3.663 (13) | C55—C56 | 1.540 (8) |
F4—N1A | 2.72 (3) | C56—C57 | 1.515 (3) |
F4—N1B | 3.234 (18) | C56—C59 | 1.517 (3) |
F4—N1 | 3.848 (13) | C56—C58 | 1.520 (3) |
F5—N1A | 2.78 (2) | C60—C61 | 1.509 (7) |
F5—N1B | 2.835 (17) | C61—C63 | 1.515 (3) |
F5—N1 | 3.766 (14) | C61—C64 | 1.516 (3) |
F6—N1B | 2.772 (15) | C61—C62 | 1.517 (3) |
F6—N1A | 3.16 (3) | C65—C66 | 1.495 (8) |
F6—N1 | 3.407 (14) | C66—C68 | 1.513 (3) |
F7—N1 | 3.002 (13) | C66—C67 | 1.516 (3) |
F7—N1B | 3.036 (18) | C66—C69 | 1.518 (3) |
F7—N1A | 3.63 (3) | C70—C71 | 1.517 (8) |
F8—N1 | 2.774 (13) | C71—C72A | 1.511 (3) |
F8—N1B | 3.507 (18) | C71—C73 | 1.514 (3) |
O10—C15 | 1.266 (7) | C71—C74 | 1.516 (3) |
O11—C10 | 1.265 (6) | C71—C73A | 1.521 (3) |
O12—C10 | 1.247 (6) | C71—C74A | 1.527 (3) |
O13—C15 | 1.258 (6) | C71—C72 | 1.528 (3) |
O20—C20 | 1.249 (7) | C75—C76 | 1.503 (7) |
O21—C20 | 1.262 (7) | C76—C78 | 1.516 (3) |
O22—C25 | 1.259 (6) | C76—C77 | 1.517 (3) |
O23—C25 | 1.240 (7) | C76—C79 | 1.518 (3) |
O30—C30 | 1.273 (7) | C80—C81 | 1.493 (7) |
O31—C30 | 1.256 (7) | C81—C84 | 1.515 (3) |
O32—C35 | 1.250 (8) | C81—C82 | 1.515 (3) |
O33—C35 | 1.264 (7) | C81—C83 | 1.516 (3) |
O40—C45 | 1.257 (6) | C85—C86 | 1.514 (9) |
O41—C45 | 1.254 (6) | C85—C86A | 1.59 (4) |
O42—C40 | 1.265 (7) | C86—C88 | 1.519 (3) |
O43—C40 | 1.250 (8) | C86—C87 | 1.519 (3) |
O50—C55 | 1.268 (8) | C86—C89 | 1.522 (3) |
O51—C55 | 1.240 (9) | C86A—C88A | 1.32 (6) |
O52—C50 | 1.279 (9) | C86A—C87A | 1.51 (5) |
O53—C50 | 1.245 (10) | C86A—C89A | 1.64 (5) |
O60—C60 | 1.251 (7) | C4—C3 | 1.435 (12) |
O61—C60 | 1.260 (7) | C3—N1 | 1.411 (10) |
O62—C65 | 1.265 (7) | N1—C1 | 1.411 (10) |
O63—C65 | 1.258 (7) | C1—C2 | 1.435 (12) |
O70—C75 | 1.253 (6) | C4A—C3A | 1.435 (12) |
O71—C75 | 1.261 (7) | C3A—N1A | 1.411 (10) |
O72—C70 | 1.270 (8) | N1A—C1A | 1.411 (10) |
O73—C70 | 1.253 (8) | C1A—C2A | 1.435 (12) |
O80—C80 | 1.264 (6) | C4B—C3B | 1.435 (12) |
O81—C80 | 1.266 (7) | C3B—N1B | 1.411 (10) |
O82—C85 | 1.257 (7) | N1B—C1B | 1.411 (10) |
O83—C85 | 1.256 (6) | C1B—C2B | 1.435 (12) |
C10—C11 | 1.502 (9) | O99—O99i | 1.415 (16) |
C11—C13 | 1.514 (3) | O99—C99 | 1.463 (17) |
C11—C14 | 1.517 (3) | C99—O98 | 1.17 (2) |
C11—C12 | 1.518 (3) | C99—C98 | 1.36 (3) |
C11A—C12A | 1.517 (3) | | |
| | | |
O81—Cr1—F8 | 89.64 (15) | C37A—C36A—C38A | 109.5 (3) |
O81—Cr1—F1 | 175.15 (16) | C39A—C36A—C38A | 109.5 (3) |
F8—Cr1—F1 | 85.64 (12) | C37A—C36A—C35 | 100.6 (16) |
O81—Cr1—O10 | 90.57 (16) | C39A—C36A—C35 | 112.4 (19) |
F8—Cr1—O10 | 91.30 (13) | C38A—C36A—C35 | 115.1 (17) |
F1—Cr1—O10 | 88.40 (13) | O43—C40—O42 | 126.0 (5) |
O81—Cr1—O11 | 92.27 (16) | O43—C40—C41 | 120.7 (6) |
F8—Cr1—O11 | 177.52 (15) | O42—C40—C41 | 113.3 (6) |
F1—Cr1—O11 | 92.47 (13) | C40—C41—C43 | 109.6 (5) |
O10—Cr1—O11 | 90.25 (15) | C40—C41—C44 | 109.7 (5) |
O81—Cr1—O83 | 92.12 (16) | C43—C41—C44 | 110.2 (3) |
F8—Cr1—O83 | 90.72 (13) | C40—C41—C44A | 118 (3) |
F1—Cr1—O83 | 89.09 (14) | C40—C41—C42A | 118 (3) |
O10—Cr1—O83 | 176.65 (16) | C44A—C41—C42A | 109.5 (3) |
O11—Cr1—O83 | 87.64 (15) | C40—C41—C43A | 90 (3) |
F1—Cr2—F2 | 89.13 (12) | C44A—C41—C43A | 109.4 (3) |
F1—Cr2—O12 | 91.68 (14) | C42A—C41—C43A | 109.4 (3) |
F2—Cr2—O12 | 178.41 (14) | C40—C41—C42 | 108.5 (5) |
F1—Cr2—O20 | 178.66 (14) | C43—C41—C42 | 109.5 (3) |
F2—Cr2—O20 | 92.21 (14) | C44—C41—C42 | 109.4 (3) |
O12—Cr2—O20 | 86.99 (16) | O41—C45—O40 | 126.2 (5) |
F1—Cr2—O22 | 88.38 (13) | O41—C45—C46 | 117.9 (5) |
F2—Cr2—O22 | 89.84 (14) | O40—C45—C46 | 115.9 (5) |
O12—Cr2—O22 | 88.82 (15) | C45—C46—C48 | 107.2 (4) |
O20—Cr2—O22 | 91.76 (15) | C45—C46—C49 | 111.8 (4) |
F1—Cr2—O13 | 92.74 (13) | C48—C46—C49 | 110.0 (3) |
F2—Cr2—O13 | 89.45 (14) | C45—C46—C49A | 110.0 (16) |
O12—Cr2—O13 | 91.87 (15) | C45—C46—C47A | 113.5 (16) |
O20—Cr2—O13 | 87.14 (15) | C49A—C46—C47A | 109.6 (3) |
O22—Cr2—O13 | 178.67 (16) | C45—C46—C47 | 108.2 (5) |
F2—Cr3—F3 | 87.31 (12) | C48—C46—C47 | 109.8 (3) |
F2—Cr3—O32 | 89.01 (16) | C49—C46—C47 | 109.7 (3) |
F3—Cr3—O32 | 89.64 (15) | C45—C46—C48A | 104.5 (16) |
F2—Cr3—O21 | 90.94 (15) | C49A—C46—C48A | 109.6 (3) |
F3—Cr3—O21 | 178.22 (16) | C47A—C46—C48A | 109.6 (3) |
O32—Cr3—O21 | 90.00 (18) | O53—C50—O52 | 125.3 (6) |
F2—Cr3—O30 | 178.44 (17) | O53—C50—C51 | 117.4 (7) |
F3—Cr3—O30 | 93.27 (15) | O52—C50—C51 | 117.3 (7) |
O32—Cr3—O30 | 92.44 (19) | C50—C51—C54A | 109.2 (7) |
O21—Cr3—O30 | 88.49 (17) | C50—C51—C53 | 108.3 (7) |
F2—Cr3—O23 | 91.79 (14) | C50—C51—C54B | 109.4 (7) |
F3—Cr3—O23 | 88.28 (14) | C50—C51—C52C | 107.8 (7) |
O32—Cr3—O23 | 177.73 (16) | C50—C51—C52A | 107.5 (8) |
O21—Cr3—O23 | 92.11 (17) | C54A—C51—C52A | 110.0 (2) |
O30—Cr3—O23 | 86.78 (18) | C50—C51—C52B | 108.0 (8) |
F4—Cr4—F3 | 88.81 (13) | C54B—C51—C52B | 109.7 (2) |
F4—Cr4—O40 | 90.65 (14) | C50—C51—C54 | 110.3 (8) |
F3—Cr4—O40 | 89.75 (14) | C53—C51—C54 | 109.7 (2) |
F4—Cr4—O42 | 93.45 (16) | C50—C51—C53A | 111.0 (7) |
F3—Cr4—O42 | 177.74 (17) | C54A—C51—C53A | 109.6 (2) |
O40—Cr4—O42 | 90.19 (16) | C52A—C51—C53A | 109.4 (2) |
F4—Cr4—O31 | 178.53 (16) | C50—C51—C52 | 109.6 (8) |
F3—Cr4—O31 | 90.67 (15) | C53—C51—C52 | 109.5 (2) |
O40—Cr4—O31 | 87.98 (17) | C54—C51—C52 | 109.3 (2) |
O42—Cr4—O31 | 87.07 (18) | C50—C51—C53B | 110.9 (8) |
F4—Cr4—O33 | 89.12 (16) | C54B—C51—C53B | 109.5 (2) |
F3—Cr4—O33 | 90.97 (14) | C52B—C51—C53B | 109.4 (2) |
O40—Cr4—O33 | 179.25 (17) | C50—C51—C53C | 109.9 (8) |
O42—Cr4—O33 | 89.11 (16) | C52C—C51—C53C | 109.6 (2) |
O31—Cr4—O33 | 92.26 (18) | O51—C55—O50 | 127.2 (6) |
F5—Cr5—F4 | 86.90 (13) | O51—C55—C56 | 115.4 (6) |
F5—Cr5—O50 | 90.22 (16) | O50—C55—C56 | 117.3 (7) |
F4—Cr5—O50 | 88.45 (16) | C57—C56—C59 | 109.8 (3) |
F5—Cr5—O43 | 177.30 (17) | C57—C56—C58 | 109.4 (3) |
F4—Cr5—O43 | 90.55 (17) | C59—C56—C58 | 109.3 (3) |
O50—Cr5—O43 | 90.59 (18) | C57—C56—C55 | 111.5 (7) |
F5—Cr5—O52 | 92.89 (17) | C59—C56—C55 | 108.4 (6) |
F4—Cr5—O52 | 178.38 (16) | C58—C56—C55 | 108.3 (5) |
O50—Cr5—O52 | 93.16 (19) | O60—C60—O61 | 125.2 (5) |
O43—Cr5—O52 | 89.6 (2) | O60—C60—C61 | 119.4 (5) |
F5—Cr5—O41 | 90.62 (15) | O61—C60—C61 | 115.4 (5) |
F4—Cr5—O41 | 91.05 (14) | C60—C61—C63 | 110.5 (5) |
O50—Cr5—O41 | 179.0 (2) | C60—C61—C64 | 108.6 (5) |
O43—Cr5—O41 | 88.54 (17) | C63—C61—C64 | 109.9 (3) |
O52—Cr5—O41 | 87.35 (17) | C60—C61—C62 | 108.1 (4) |
O53—Cr6—F5 | 90.80 (19) | C63—C61—C62 | 109.9 (3) |
O53—Cr6—F6 | 177.2 (2) | C64—C61—C62 | 109.8 (3) |
F5—Cr6—F6 | 86.71 (12) | O63—C65—O62 | 124.4 (6) |
O53—Cr6—O51 | 93.1 (2) | O63—C65—C66 | 117.2 (6) |
F5—Cr6—O51 | 90.63 (16) | O62—C65—C66 | 118.3 (5) |
F6—Cr6—O51 | 88.12 (16) | C65—C66—C68 | 107.6 (5) |
O53—Cr6—O62 | 89.86 (19) | C65—C66—C67 | 111.1 (5) |
F5—Cr6—O62 | 90.15 (15) | C68—C66—C67 | 110.1 (3) |
F6—Cr6—O62 | 88.94 (15) | C65—C66—C69 | 108.6 (5) |
O51—Cr6—O62 | 176.91 (18) | C68—C66—C69 | 109.8 (3) |
O53—Cr6—O60 | 90.4 (2) | C67—C66—C69 | 109.6 (3) |
F5—Cr6—O60 | 177.40 (16) | O73—C70—O72 | 125.7 (6) |
F6—Cr6—O60 | 92.14 (15) | O73—C70—C71 | 116.8 (6) |
O51—Cr6—O60 | 87.0 (2) | O72—C70—C71 | 117.5 (6) |
O62—Cr6—O60 | 92.16 (19) | C73—C71—C74 | 110.1 (3) |
F6—Cr7—O61 | 91.26 (17) | C72A—C71—C70 | 120.7 (9) |
F6—Cr7—F7 | 86.24 (12) | C73—C71—C70 | 115.9 (8) |
O61—Cr7—F7 | 176.61 (17) | C74—C71—C70 | 111.5 (7) |
F6—Cr7—O72 | 178.69 (17) | C72A—C71—C73A | 109.8 (3) |
O61—Cr7—O72 | 89.60 (19) | C70—C71—C73A | 107.6 (9) |
F7—Cr7—O72 | 92.93 (16) | C72A—C71—C74A | 109.4 (3) |
F6—Cr7—O63 | 92.58 (15) | C70—C71—C74A | 99.9 (8) |
O61—Cr7—O63 | 93.50 (17) | C73A—C71—C74A | 108.6 (3) |
F7—Cr7—O63 | 88.90 (15) | C73—C71—C72 | 109.1 (3) |
O72—Cr7—O63 | 86.37 (17) | C74—C71—C72 | 108.8 (3) |
F6—Cr7—O70 | 89.27 (15) | C70—C71—C72 | 101.0 (8) |
O61—Cr7—O70 | 88.12 (16) | O70—C75—O71 | 125.6 (5) |
F7—Cr7—O70 | 89.55 (14) | O70—C75—C76 | 119.0 (5) |
O72—Cr7—O70 | 91.75 (17) | O71—C75—C76 | 115.3 (5) |
O63—Cr7—O70 | 177.51 (18) | C75—C76—C78 | 111.8 (4) |
F7—Cr8—F8 | 87.96 (12) | C75—C76—C77 | 108.4 (4) |
F7—Cr8—O73 | 90.59 (15) | C78—C76—C77 | 109.7 (3) |
F8—Cr8—O73 | 178.46 (16) | C75—C76—C79 | 107.5 (4) |
F7—Cr8—O80 | 178.07 (15) | C78—C76—C79 | 109.7 (3) |
F8—Cr8—O80 | 93.19 (14) | C77—C76—C79 | 109.7 (3) |
O73—Cr8—O80 | 88.27 (17) | O80—C80—O81 | 124.9 (5) |
F7—Cr8—O71 | 91.77 (14) | O80—C80—C81 | 117.5 (5) |
F8—Cr8—O71 | 88.63 (14) | O81—C80—C81 | 117.6 (5) |
O73—Cr8—O71 | 91.95 (17) | C80—C81—C84 | 106.3 (4) |
O80—Cr8—O71 | 86.71 (16) | C80—C81—C82 | 109.8 (5) |
F7—Cr8—O82 | 90.04 (14) | C84—C81—C82 | 109.9 (3) |
F8—Cr8—O82 | 90.54 (14) | C80—C81—C83 | 111.0 (4) |
O73—Cr8—O82 | 88.92 (17) | C84—C81—C83 | 109.9 (3) |
O80—Cr8—O82 | 91.50 (16) | C82—C81—C83 | 109.9 (3) |
O71—Cr8—O82 | 177.98 (16) | O83—C85—O82 | 125.4 (5) |
Cr2—F1—Cr1 | 122.21 (13) | O83—C85—C86 | 115.3 (5) |
Cr2—F1—N1 | 118.6 (3) | O82—C85—C86 | 119.3 (5) |
Cr1—F1—N1 | 106.3 (3) | C85—C86—C88 | 108.4 (6) |
Cr2—F2—Cr3 | 122.66 (16) | C85—C86—C87 | 112.0 (5) |
Cr2—F2—N1 | 101.1 (2) | C88—C86—C87 | 109.5 (3) |
Cr3—F2—N1 | 120.8 (3) | C85—C86—C89 | 108.8 (5) |
Cr4—F3—Cr3 | 123.35 (15) | C88—C86—C89 | 109.1 (3) |
Cr4—F3—N1 | 117.9 (2) | C87—C86—C89 | 109.0 (3) |
Cr3—F3—N1 | 107.3 (2) | C88A—C86A—C87A | 122 (4) |
Cr4—F4—Cr5 | 122.38 (14) | C88A—C86A—C85 | 100 (3) |
Cr4—F4—N1 | 110.8 (2) | C87A—C86A—C85 | 110 (3) |
Cr5—F4—N1 | 113.3 (2) | C88A—C86A—C89A | 113 (3) |
Cr5—F5—Cr6 | 121.72 (15) | C87A—C86A—C89A | 104 (3) |
Cr5—F5—N1 | 117.2 (2) | C85—C86A—C89A | 107 (3) |
Cr6—F5—N1 | 107.0 (2) | N1—C3—C4 | 120.2 (19) |
Cr7—F6—Cr6 | 121.41 (15) | C1—N1—C3 | 126.0 (17) |
Cr7—F6—N1 | 104.1 (2) | C1—N1—F8 | 108.3 (12) |
Cr6—F6—N1 | 120.8 (2) | C3—N1—F8 | 125.5 (12) |
Cr8—F7—Cr7 | 121.90 (15) | C1—N1—F1 | 111.4 (15) |
Cr8—F7—N1 | 103.3 (3) | C3—N1—F1 | 96.0 (14) |
Cr7—F7—N1 | 119.1 (3) | F8—N1—F1 | 56.7 (3) |
Cr8—F8—Cr1 | 121.94 (15) | C1—N1—F7 | 119.2 (12) |
Cr8—F8—N1 | 111.9 (3) | C3—N1—F7 | 96.5 (12) |
Cr1—F8—N1 | 110.7 (3) | F8—N1—F7 | 55.2 (2) |
C15—O10—Cr1 | 128.6 (3) | F1—N1—F7 | 103.4 (4) |
C10—O11—Cr1 | 133.4 (3) | C1—N1—F2 | 73.8 (13) |
C10—O12—Cr2 | 130.3 (3) | C3—N1—F2 | 92.1 (13) |
C15—O13—Cr2 | 135.1 (3) | F8—N1—F2 | 99.8 (4) |
C20—O20—Cr2 | 135.5 (4) | F1—N1—F2 | 50.7 (2) |
C20—O21—Cr3 | 129.3 (4) | F7—N1—F2 | 153.6 (5) |
C25—O22—Cr2 | 129.8 (4) | C1—N1—F6 | 83.7 (14) |
C25—O23—Cr3 | 133.9 (3) | C3—N1—F6 | 94.0 (15) |
C30—O30—Cr3 | 134.0 (4) | F8—N1—F6 | 95.7 (4) |
C30—O31—Cr4 | 132.1 (4) | F1—N1—F6 | 151.1 (4) |
C35—O32—Cr3 | 129.8 (4) | F7—N1—F6 | 48.4 (2) |
C35—O33—Cr4 | 134.3 (4) | F2—N1—F6 | 155.7 (4) |
C45—O40—Cr4 | 126.7 (3) | C1—N1—F3 | 72.9 (9) |
C45—O41—Cr5 | 135.1 (3) | C3—N1—F3 | 62.1 (10) |
C40—O42—Cr4 | 135.5 (4) | F8—N1—F3 | 143.6 (5) |
C40—O43—Cr5 | 128.0 (4) | F1—N1—F3 | 88.3 (3) |
C55—O50—Cr5 | 128.3 (4) | F7—N1—F3 | 156.9 (4) |
C55—O51—Cr6 | 135.1 (4) | F2—N1—F3 | 44.51 (17) |
C50—O52—Cr5 | 133.6 (4) | F6—N1—F3 | 120.2 (4) |
C50—O53—Cr6 | 131.7 (5) | C1—N1—F5 | 79.3 (14) |
C60—O60—Cr6 | 133.1 (4) | C3—N1—F5 | 63.7 (14) |
C60—O61—Cr7 | 130.4 (4) | F8—N1—F5 | 139.1 (4) |
C65—O62—Cr6 | 130.2 (4) | F1—N1—F5 | 158.9 (4) |
C65—O63—Cr7 | 135.4 (4) | F7—N1—F5 | 85.5 (3) |
C75—O70—Cr7 | 128.0 (4) | F2—N1—F5 | 120.6 (4) |
C75—O71—Cr8 | 135.3 (3) | F6—N1—F5 | 44.11 (18) |
C70—O72—Cr7 | 132.8 (4) | F3—N1—F5 | 77.3 (3) |
C70—O73—Cr8 | 129.9 (4) | C1—N1—F4 | 55.4 (11) |
C80—O80—Cr8 | 133.4 (4) | C3—N1—F4 | 71.1 (10) |
C80—O81—Cr1 | 129.9 (4) | F8—N1—F4 | 163.2 (4) |
C85—O82—Cr8 | 128.2 (3) | F1—N1—F4 | 129.4 (4) |
C85—O83—Cr1 | 135.9 (4) | F7—N1—F4 | 126.1 (4) |
O12—C10—O11 | 125.4 (5) | F2—N1—F4 | 80.3 (3) |
O12—C10—C11 | 114.0 (5) | F6—N1—F4 | 79.5 (3) |
O11—C10—C11 | 120.3 (5) | F3—N1—F4 | 41.87 (15) |
C10—C11—C13 | 107.4 (6) | F5—N1—F4 | 41.43 (16) |
C10—C11—C14 | 112.2 (6) | N1—C1—C2 | 120.8 (18) |
C13—C11—C14 | 110.0 (3) | N1A—C3A—C4A | 122 (3) |
C10—C11—C12 | 108.0 (6) | C3A—N1A—C1A | 125 (2) |
C13—C11—C12 | 109.8 (3) | F4—N1A—F5 | 58.7 (5) |
C14—C11—C12 | 109.6 (3) | F4—N1A—F3 | 54.7 (5) |
C12A—C11A—C14A | 109.7 (3) | F5—N1A—F3 | 104.6 (8) |
C12A—C11A—C13A | 109.4 (3) | F4—N1A—F6 | 104.3 (7) |
C14A—C11A—C13A | 109.4 (3) | F5—N1A—F6 | 53.9 (5) |
O13—C15—O10 | 125.7 (5) | F3—N1A—F6 | 157.9 (8) |
O13—C15—C16 | 116.7 (5) | F4—N1A—F2 | 93.6 (8) |
O10—C15—C16 | 117.6 (5) | F5—N1A—F2 | 150.4 (10) |
C15—C16—C19 | 107.6 (5) | F3—N1A—F2 | 46.3 (4) |
C15—C16—C18 | 108.3 (5) | F6—N1A—F2 | 154.0 (7) |
C19—C16—C18 | 109.7 (3) | F4—N1A—F7 | 148.9 (9) |
C15—C16—C17 | 111.8 (5) | F5—N1A—F7 | 91.6 (8) |
C19—C16—C17 | 109.8 (3) | F3—N1A—F7 | 153.3 (7) |
C18—C16—C17 | 109.6 (3) | F6—N1A—F7 | 45.4 (4) |
C15—C16A—C19A | 107 (2) | F2—N1A—F7 | 117.2 (6) |
C15—C16A—C18A | 112 (2) | F4—N1A—F1 | 135.0 (10) |
C19A—C16A—C18A | 109.5 (3) | F5—N1A—F1 | 159.6 (8) |
C15—C16A—C17A | 110 (2) | F3—N1A—F1 | 81.9 (6) |
C19A—C16A—C17A | 109.5 (3) | F6—N1A—F1 | 120.0 (8) |
C18A—C16A—C17A | 109.5 (3) | F2—N1A—F1 | 42.0 (3) |
O20—C20—O21 | 124.9 (5) | F7—N1A—F1 | 76.1 (5) |
O20—C20—C21 | 118.1 (5) | N1A—C1A—C2A | 122 (3) |
O21—C20—C21 | 117.0 (5) | N1B—C3B—C4B | 121 (2) |
C20—C21—C24 | 108.6 (4) | C3B—N1B—C1B | 124.1 (19) |
C20—C21—C23 | 107.5 (4) | F6—N1B—F5 | 57.9 (3) |
C24—C21—C23 | 109.8 (3) | F6—N1B—F7 | 54.2 (3) |
C20—C21—C22 | 111.1 (4) | F5—N1B—F7 | 103.9 (5) |
C24—C21—C22 | 109.9 (3) | F6—N1B—F4 | 101.2 (5) |
C23—C21—C22 | 109.9 (3) | F5—N1B—F4 | 52.2 (3) |
O23—C25—O22 | 125.7 (5) | F7—N1B—F4 | 154.8 (5) |
O23—C25—C26 | 116.9 (5) | F6—N1B—F8 | 93.6 (5) |
O22—C25—C26 | 117.4 (5) | F5—N1B—F8 | 150.6 (6) |
C29—C26—C28 | 110.2 (3) | F7—N1B—F8 | 47.8 (3) |
C29—C26—C27 | 109.7 (3) | F4—N1B—F8 | 152.8 (5) |
C28—C26—C27 | 109.7 (3) | F6—N1B—F3 | 146.7 (6) |
C29—C26—C25 | 111.1 (4) | F5—N1B—F3 | 91.1 (5) |
C28—C26—C25 | 106.0 (4) | F7—N1B—F3 | 157.5 (5) |
C27—C26—C25 | 110.2 (4) | F4—N1B—F3 | 45.7 (2) |
O31—C30—O30 | 124.4 (6) | F8—N1B—F3 | 118.3 (4) |
O31—C30—C31 | 117.9 (5) | F6—N1B—F1 | 136.3 (6) |
O30—C30—C31 | 117.7 (5) | F5—N1B—F1 | 162.3 (5) |
C30—C31—C34 | 110.4 (5) | F7—N1B—F1 | 84.6 (4) |
C30—C31—C32 | 110.0 (4) | F4—N1B—F1 | 120.6 (5) |
C34—C31—C32 | 110.0 (3) | F8—N1B—F1 | 43.1 (2) |
C30—C31—C33 | 106.7 (5) | F3—N1B—F1 | 76.7 (3) |
C34—C31—C33 | 109.9 (3) | F6—N1B—F2 | 159.6 (4) |
C32—C31—C33 | 109.8 (3) | F5—N1B—F2 | 131.3 (6) |
O32—C35—O33 | 126.5 (6) | F7—N1B—F2 | 124.4 (5) |
O32—C35—C36 | 116.3 (5) | F4—N1B—F2 | 80.4 (4) |
O33—C35—C36 | 116.9 (6) | F8—N1B—F2 | 78.0 (3) |
C35—C36—C39 | 107.9 (5) | F3—N1B—F2 | 41.21 (18) |
C35—C36—C38 | 109.9 (5) | F1—N1B—F2 | 40.84 (17) |
C39—C36—C38 | 109.8 (3) | N1B—C1B—C2B | 119 (2) |
C35—C36—C37 | 110.2 (5) | O99i—O99—C99 | 112.1 (13) |
C39—C36—C37 | 109.6 (3) | O98—C99—C98 | 142 (3) |
C38—C36—C37 | 109.5 (3) | O98—C99—O99 | 110 (2) |
C37A—C36A—C39A | 109.5 (3) | C98—C99—O99 | 104.4 (18) |
Symmetry code: (i) −x, −y, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1A···F1 | 0.97 | 1.94 | 2.885 (14) | 165 |
N1—H1A···F2 | 0.97 | 2.86 | 3.326 (13) | 111 |
N1—H1B···F7 | 0.97 | 2.07 | 3.002 (13) | 160 |
N1—H1A···F8 | 0.97 | 2.27 | 2.774 (13) | 112 |
N1A—H1A1···F4 | 0.97 | 2.06 | 2.72 (3) | 124 |
N1A—H1A2···F5 | 0.97 | 1.88 | 2.78 (2) | 152 |
N1A—H1A2···F6 | 0.97 | 2.47 | 3.16 (3) | 128 |
N1B—H1B1···F4 | 0.97 | 2.55 | 3.234 (18) | 128 |
N1B—H1B1···F5 | 0.97 | 1.91 | 2.835 (17) | 159 |
N1B—H1B2···F6 | 0.97 | 2.13 | 2.772 (15) | 122 |
N1B—H1B2···F7 | 0.97 | 2.11 | 3.036 (18) | 159 |
Crystal data top
C85.40H157.49Cr7.02F8Fe0.98NO33.50 | Z = 4 |
Mr = 2308.00 | F(000) = 4843 |
Monoclinic, P21/c | Dx = 1.267 Mg m−3 |
a = 25.0491 (15) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.6301 (10) Å | µ = 0.80 mm−1 |
c = 30.9272 (18) Å | T = 120 K |
β = 110.183 (1)° | 0.50 × 0.38 × 0.15 mm |
V = 12092.2 (12) Å3 | |
Data collection top
Bruker APEX2 diffractometer | θmax = 26.4°, θmin = 3.5° |
24566 independent reflections | h = ?→? |
16109 reflections with I > 2σ(I) | k = ?→? |
Rint = 0.065 | l = ?→? |
Refinement top
Refinement on F2 | 207 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.059 | H-atom parameters constrained |
wR(F2) = 0.180 | w = 1/[σ2(Fo2) + (0.0906P)2 + 24.6102P]
where P = (Fo2 + 2Fc2)/3 |
S = 0.97 | (Δ/σ)max = 0.004 |
24566 reflections | Δρmax = 1.39 e Å−3 |
1294 parameters | Δρmin = −0.82 e Å−3 |
Crystal data top
C85.40H157.49Cr7.02F8Fe0.98NO33.50 | V = 12092.2 (12) Å3 |
Mr = 2308.00 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 25.0491 (15) Å | µ = 0.80 mm−1 |
b = 16.6301 (10) Å | T = 120 K |
c = 30.9272 (18) Å | 0.50 × 0.38 × 0.15 mm |
β = 110.183 (1)° | |
Data collection top
Bruker APEX2 diffractometer | 16109 reflections with I > 2σ(I) |
24566 independent reflections | Rint = 0.065 |
Refinement top
R[F2 > 2σ(F2)] = 0.059 | 207 restraints |
wR(F2) = 0.180 | H-atom parameters constrained |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0906P)2 + 24.6102P]
where P = (Fo2 + 2Fc2)/3 |
24566 reflections | Δρmax = 1.39 e Å−3 |
1294 parameters | Δρmin = −0.82 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cr1 | 0.17035 (3) | 0.29766 (4) | 0.80807 (2) | 0.0335 (3) | 0.71 (3) |
Fe1 | 0.17035 (3) | 0.29766 (4) | 0.80807 (2) | 0.0335 (3) | 0.29 (3) |
Cr2 | 0.27038 (3) | 0.35081 (4) | 0.76181 (2) | 0.0311 (3) | 0.89 (2) |
Fe2 | 0.27038 (3) | 0.35081 (4) | 0.76181 (2) | 0.0311 (3) | 0.11 (2) |
Cr3 | 0.34050 (3) | 0.52303 (4) | 0.75652 (2) | 0.03784 (17) | |
Cr4 | 0.37934 (3) | 0.68423 (4) | 0.82841 (2) | 0.03657 (16) | |
Cr5 | 0.32861 (3) | 0.77343 (4) | 0.90564 (2) | 0.0393 (3) | 0.83 (3) |
Fe5 | 0.32861 (3) | 0.77343 (4) | 0.90564 (2) | 0.0393 (3) | 0.17 (3) |
Cr6 | 0.25376 (3) | 0.70111 (4) | 0.97109 (2) | 0.0407 (3) | 0.67 (3) |
Fe6 | 0.25376 (3) | 0.70111 (4) | 0.97109 (2) | 0.0407 (3) | 0.33 (3) |
Cr7 | 0.16010 (3) | 0.54633 (4) | 0.95759 (2) | 0.03653 (16) | |
Cr8 | 0.14596 (3) | 0.36494 (4) | 0.90383 (2) | 0.0340 (3) | 0.92 (3) |
Fe8 | 0.14596 (3) | 0.36494 (4) | 0.90383 (2) | 0.0340 (3) | 0.08 (3) |
F1 | 0.24131 (9) | 0.35252 (13) | 0.81155 (7) | 0.0333 (5) | |
F2 | 0.27818 (9) | 0.46642 (13) | 0.76620 (7) | 0.0353 (5) | |
F3 | 0.35384 (10) | 0.57441 (14) | 0.81533 (7) | 0.0375 (5) | |
F4 | 0.31936 (9) | 0.70219 (14) | 0.85299 (8) | 0.0393 (5) | |
F5 | 0.30223 (10) | 0.68415 (13) | 0.93381 (8) | 0.0401 (6) | |
F6 | 0.20201 (9) | 0.61980 (14) | 0.93258 (8) | 0.0373 (5) | |
F7 | 0.18983 (9) | 0.46051 (14) | 0.92919 (7) | 0.0359 (5) | |
F8 | 0.16019 (9) | 0.38514 (13) | 0.84703 (7) | 0.0350 (5) | |
O10 | 0.13011 (12) | 0.35992 (17) | 0.75135 (10) | 0.0381 (7) | |
O11 | 0.18325 (12) | 0.20852 (17) | 0.77006 (10) | 0.0389 (7) | |
O12 | 0.26464 (12) | 0.23468 (17) | 0.75743 (10) | 0.0390 (7) | |
O13 | 0.19412 (11) | 0.36404 (17) | 0.71546 (9) | 0.0342 (6) | |
O20 | 0.29936 (12) | 0.34621 (18) | 0.71076 (9) | 0.0382 (7) | |
O21 | 0.32496 (14) | 0.4697 (2) | 0.69703 (10) | 0.0509 (8) | |
O22 | 0.34704 (12) | 0.33931 (18) | 0.80739 (9) | 0.0384 (7) | |
O23 | 0.39498 (12) | 0.43884 (18) | 0.78904 (10) | 0.0400 (7) | |
O30 | 0.40455 (14) | 0.5776 (2) | 0.74681 (10) | 0.0515 (8) | |
O31 | 0.44120 (13) | 0.6643 (2) | 0.80498 (11) | 0.0493 (8) | |
O32 | 0.28780 (14) | 0.60951 (19) | 0.72637 (10) | 0.0517 (8) | |
O33 | 0.32767 (14) | 0.71901 (19) | 0.76764 (10) | 0.0492 (8) | |
O40 | 0.43081 (12) | 0.65145 (18) | 0.88880 (10) | 0.0423 (7) | |
O41 | 0.40945 (12) | 0.73809 (18) | 0.93611 (10) | 0.0421 (7) | |
O42 | 0.40740 (13) | 0.79468 (19) | 0.84045 (11) | 0.0473 (8) | |
O43 | 0.35610 (13) | 0.86078 (18) | 0.87593 (13) | 0.0527 (8) | |
O50 | 0.24949 (14) | 0.80952 (19) | 0.87468 (12) | 0.0520 (8) | |
O51 | 0.20892 (13) | 0.78415 (19) | 0.92768 (12) | 0.0488 (8) | |
O52 | 0.33989 (14) | 0.84361 (19) | 0.95941 (13) | 0.0550 (9) | |
O53 | 0.30727 (16) | 0.7795 (2) | 1.00924 (12) | 0.0582 (9) | |
O60 | 0.20301 (13) | 0.7210 (2) | 1.00690 (11) | 0.0495 (8) | |
O61 | 0.12958 (13) | 0.6357 (2) | 0.98281 (11) | 0.0518 (8) | |
O62 | 0.29547 (12) | 0.6151 (2) | 1.01399 (11) | 0.0464 (8) | |
O63 | 0.22589 (12) | 0.53165 (19) | 1.01496 (10) | 0.0448 (7) | |
O70 | 0.09353 (12) | 0.55669 (18) | 0.90017 (10) | 0.0437 (7) | |
O71 | 0.07534 (12) | 0.42755 (18) | 0.87898 (10) | 0.0398 (7) | |
O72 | 0.11935 (13) | 0.4704 (2) | 0.98391 (10) | 0.0490 (8) | |
O73 | 0.13321 (14) | 0.3459 (2) | 0.96165 (11) | 0.0493 (8) | |
O80 | 0.09943 (12) | 0.26985 (17) | 0.87849 (10) | 0.0404 (7) | |
O81 | 0.09790 (13) | 0.25042 (18) | 0.80626 (10) | 0.0456 (7) | |
O82 | 0.21532 (13) | 0.29907 (18) | 0.92672 (9) | 0.0415 (7) | |
O83 | 0.21383 (12) | 0.23292 (17) | 0.86319 (9) | 0.0382 (7) | |
C10 | 0.22432 (18) | 0.1893 (2) | 0.75718 (13) | 0.0354 (9) | |
C11 | 0.2240 (2) | 0.1087 (4) | 0.73471 (19) | 0.0635 (9)* | 0.658 (5) |
C12 | 0.1838 (3) | 0.1146 (5) | 0.68502 (19) | 0.0635 (9)* | 0.658 (5) |
H12A | 0.1956 | 0.1593 | 0.6697 | 0.095* | 0.329 (3) |
H12B | 0.1450 | 0.1240 | 0.6845 | 0.095* | 0.329 (3) |
H12C | 0.1850 | 0.0643 | 0.6689 | 0.095* | 0.329 (3) |
H12D | 0.1548 | 0.0724 | 0.6790 | 0.095* | 0.329 (3) |
H12E | 0.2054 | 0.1077 | 0.6642 | 0.095* | 0.329 (3) |
H12F | 0.1654 | 0.1674 | 0.6798 | 0.095* | 0.329 (3) |
C13 | 0.2021 (3) | 0.0465 (5) | 0.7604 (2) | 0.0635 (9)* | 0.658 (5) |
H13A | 0.1629 | 0.0598 | 0.7576 | 0.095* | 0.329 (3) |
H13B | 0.2262 | 0.0464 | 0.7930 | 0.095* | 0.329 (3) |
H13C | 0.2029 | −0.0068 | 0.7471 | 0.095* | 0.329 (3) |
H13D | 0.2318 | 0.0064 | 0.7742 | 0.095* | 0.329 (3) |
H13E | 0.1685 | 0.0198 | 0.7388 | 0.095* | 0.329 (3) |
H13F | 0.1917 | 0.0730 | 0.7847 | 0.095* | 0.329 (3) |
C14 | 0.2830 (2) | 0.0852 (5) | 0.7355 (3) | 0.0635 (9)* | 0.658 (5) |
H14A | 0.2970 | 0.1259 | 0.7191 | 0.095* | 0.329 (3) |
H14B | 0.2811 | 0.0329 | 0.7203 | 0.095* | 0.329 (3) |
H14C | 0.3090 | 0.0815 | 0.7674 | 0.095* | 0.329 (3) |
H14D | 0.2944 | 0.0344 | 0.7521 | 0.095* | 0.329 (3) |
H14E | 0.3103 | 0.1273 | 0.7509 | 0.095* | 0.329 (3) |
H14F | 0.2825 | 0.0787 | 0.7038 | 0.095* | 0.329 (3) |
C11A | 0.2279 (4) | 0.0985 (6) | 0.7463 (3) | 0.0635 (9)* | 0.342 (5) |
C12A | 0.1687 (4) | 0.0632 (10) | 0.7237 (4) | 0.0635 (9)* | 0.342 (5) |
H12G | 0.1463 | 0.0717 | 0.7438 | 0.095* | 0.171 (3) |
H12H | 0.1717 | 0.0054 | 0.7188 | 0.095* | 0.171 (3) |
H12I | 0.1499 | 0.0897 | 0.6940 | 0.095* | 0.171 (3) |
H12J | 0.1656 | 0.0395 | 0.6939 | 0.095* | 0.171 (3) |
H12K | 0.1402 | 0.1058 | 0.7190 | 0.095* | 0.171 (3) |
H12L | 0.1621 | 0.0215 | 0.7437 | 0.095* | 0.171 (3) |
C13A | 0.2577 (5) | 0.0548 (9) | 0.7916 (3) | 0.0635 (9)* | 0.342 (5) |
H13G | 0.2355 | 0.0608 | 0.8119 | 0.095* | 0.171 (3) |
H13H | 0.2957 | 0.0778 | 0.8064 | 0.095* | 0.171 (3) |
H13I | 0.2613 | −0.0024 | 0.7854 | 0.095* | 0.171 (3) |
H13J | 0.2928 | 0.0300 | 0.7906 | 0.095* | 0.171 (3) |
H13K | 0.2326 | 0.0130 | 0.7961 | 0.095* | 0.171 (3) |
H13L | 0.2670 | 0.0932 | 0.8171 | 0.095* | 0.171 (3) |
C14A | 0.2621 (5) | 0.0880 (10) | 0.7145 (4) | 0.0635 (9)* | 0.342 (5) |
H14G | 0.2428 | 0.1156 | 0.6853 | 0.095* | 0.171 (3) |
H14H | 0.2655 | 0.0306 | 0.7087 | 0.095* | 0.171 (3) |
H14I | 0.3001 | 0.1111 | 0.7290 | 0.095* | 0.171 (3) |
H14J | 0.2961 | 0.0559 | 0.7301 | 0.095* | 0.171 (3) |
H14K | 0.2734 | 0.1409 | 0.7066 | 0.095* | 0.171 (3) |
H14L | 0.2388 | 0.0605 | 0.6863 | 0.095* | 0.171 (3) |
C15 | 0.14467 (17) | 0.3723 (2) | 0.71682 (14) | 0.0345 (9) | |
C16 | 0.09866 (17) | 0.4005 (3) | 0.67258 (15) | 0.043 (3) | 0.856 (9) |
C17 | 0.0398 (2) | 0.3963 (4) | 0.6765 (2) | 0.083 (3) | 0.856 (9) |
H17A | 0.0112 | 0.4118 | 0.6470 | 0.125* | 0.428 (4) |
H17B | 0.0380 | 0.4330 | 0.7007 | 0.125* | 0.428 (4) |
H17C | 0.0324 | 0.3412 | 0.6842 | 0.125* | 0.428 (4) |
H17D | 0.0432 | 0.3789 | 0.7076 | 0.125* | 0.428 (4) |
H17E | 0.0164 | 0.3576 | 0.6539 | 0.125* | 0.428 (4) |
H17F | 0.0220 | 0.4495 | 0.6704 | 0.125* | 0.428 (4) |
C18 | 0.1009 (3) | 0.3470 (4) | 0.63339 (19) | 0.091 (3) | 0.856 (9) |
H18A | 0.0702 | 0.3621 | 0.6049 | 0.137* | 0.428 (4) |
H18B | 0.0961 | 0.2907 | 0.6407 | 0.137* | 0.428 (4) |
H18C | 0.1377 | 0.3536 | 0.6292 | 0.137* | 0.428 (4) |
H18D | 0.1324 | 0.3089 | 0.6450 | 0.137* | 0.428 (4) |
H18E | 0.1066 | 0.3803 | 0.6092 | 0.137* | 0.428 (4) |
H18F | 0.0650 | 0.3174 | 0.6207 | 0.137* | 0.428 (4) |
C19 | 0.1124 (3) | 0.4867 (3) | 0.6640 (3) | 0.100 (3) | 0.856 (9) |
H19A | 0.0834 | 0.5067 | 0.6358 | 0.150* | 0.428 (4) |
H19B | 0.1498 | 0.4887 | 0.6605 | 0.150* | 0.428 (4) |
H19C | 0.1128 | 0.5204 | 0.6901 | 0.150* | 0.428 (4) |
H19D | 0.1473 | 0.5038 | 0.6884 | 0.150* | 0.428 (4) |
H19E | 0.0809 | 0.5219 | 0.6637 | 0.150* | 0.428 (4) |
H19F | 0.1179 | 0.4901 | 0.6341 | 0.150* | 0.428 (4) |
C16A | 0.0996 (9) | 0.3885 (13) | 0.6720 (7) | 0.050 (19)* | 0.144 (9) |
C17A | 0.0645 (13) | 0.3129 (13) | 0.6543 (12) | 0.055 (10)* | 0.144 (9) |
H17G | 0.0429 | 0.2996 | 0.6744 | 0.083* | 0.072 (4) |
H17H | 0.0899 | 0.2682 | 0.6541 | 0.083* | 0.072 (4) |
H17I | 0.0381 | 0.3223 | 0.6229 | 0.083* | 0.072 (4) |
H17J | 0.0711 | 0.2938 | 0.6265 | 0.083* | 0.072 (4) |
H17K | 0.0241 | 0.3252 | 0.6468 | 0.083* | 0.072 (4) |
H17L | 0.0758 | 0.2711 | 0.6780 | 0.083* | 0.072 (4) |
C18A | 0.1235 (11) | 0.4189 (17) | 0.6360 (9) | 0.045 (9)* | 0.144 (9) |
H18G | 0.1459 | 0.3762 | 0.6286 | 0.068* | 0.072 (4) |
H18H | 0.1479 | 0.4656 | 0.6482 | 0.068* | 0.072 (4) |
H18I | 0.0922 | 0.4343 | 0.6081 | 0.068* | 0.072 (4) |
H18J | 0.1114 | 0.4746 | 0.6280 | 0.068* | 0.072 (4) |
H18K | 0.1094 | 0.3851 | 0.6084 | 0.068* | 0.072 (4) |
H18L | 0.1652 | 0.4164 | 0.6485 | 0.068* | 0.072 (4) |
C19A | 0.0620 (14) | 0.4530 (16) | 0.6816 (12) | 0.063 (11)* | 0.144 (9) |
H19G | 0.0462 | 0.4332 | 0.7045 | 0.095* | 0.072 (4) |
H19H | 0.0308 | 0.4660 | 0.6530 | 0.095* | 0.072 (4) |
H19I | 0.0846 | 0.5014 | 0.6934 | 0.095* | 0.072 (4) |
H19J | 0.0616 | 0.5005 | 0.6627 | 0.095* | 0.072 (4) |
H19K | 0.0769 | 0.4677 | 0.7142 | 0.095* | 0.072 (4) |
H19L | 0.0231 | 0.4323 | 0.6738 | 0.095* | 0.072 (4) |
C20 | 0.31265 (19) | 0.3970 (3) | 0.68637 (15) | 0.0430 (10) | |
C21 | 0.31298 (16) | 0.3704 (2) | 0.63944 (13) | 0.0566 (13) | |
C22 | 0.3006 (3) | 0.2809 (2) | 0.6323 (2) | 0.104 (3) | |
H22A | 0.3011 | 0.2650 | 0.6019 | 0.156* | 0.5 |
H22B | 0.2631 | 0.2694 | 0.6342 | 0.156* | 0.5 |
H22C | 0.3297 | 0.2505 | 0.6562 | 0.156* | 0.5 |
H22D | 0.2948 | 0.2583 | 0.6596 | 0.156* | 0.5 |
H22E | 0.3328 | 0.2539 | 0.6274 | 0.156* | 0.5 |
H22F | 0.2662 | 0.2728 | 0.6053 | 0.156* | 0.5 |
C23 | 0.26737 (18) | 0.4182 (4) | 0.60327 (16) | 0.088 (2) | |
H23A | 0.2664 | 0.4022 | 0.5725 | 0.132* | 0.5 |
H23B | 0.2760 | 0.4757 | 0.6078 | 0.132* | 0.5 |
H23C | 0.2303 | 0.4074 | 0.6062 | 0.132* | 0.5 |
H23D | 0.2487 | 0.4547 | 0.6185 | 0.132* | 0.5 |
H23E | 0.2391 | 0.3812 | 0.5832 | 0.132* | 0.5 |
H23F | 0.2848 | 0.4494 | 0.5848 | 0.132* | 0.5 |
C24 | 0.37102 (16) | 0.3889 (3) | 0.63651 (17) | 0.0611 (14) | |
H24A | 0.3719 | 0.3718 | 0.6064 | 0.092* | 0.5 |
H24B | 0.4004 | 0.3600 | 0.6610 | 0.092* | 0.5 |
H24C | 0.3782 | 0.4469 | 0.6402 | 0.092* | 0.5 |
H24D | 0.3951 | 0.4140 | 0.6653 | 0.092* | 0.5 |
H24E | 0.3666 | 0.4258 | 0.6108 | 0.092* | 0.5 |
H24F | 0.3888 | 0.3390 | 0.6315 | 0.092* | 0.5 |
C25 | 0.39164 (17) | 0.3777 (3) | 0.81156 (14) | 0.0381 (10) | |
C26 | 0.44696 (16) | 0.3493 (2) | 0.84811 (13) | 0.0530 (12) | |
C27 | 0.4949 (2) | 0.3504 (3) | 0.8284 (2) | 0.084 (2) | |
H27A | 0.5278 | 0.3211 | 0.8490 | 0.125* | |
H27B | 0.5058 | 0.4062 | 0.8254 | 0.125* | |
H27C | 0.4820 | 0.3247 | 0.7980 | 0.125* | |
C28 | 0.4600 (3) | 0.4085 (3) | 0.88776 (17) | 0.114 (3) | |
H28A | 0.4343 | 0.3989 | 0.9050 | 0.171* | |
H28B | 0.4547 | 0.4635 | 0.8756 | 0.171* | |
H28C | 0.4995 | 0.4015 | 0.9083 | 0.171* | |
C29 | 0.4404 (2) | 0.2649 (3) | 0.86440 (19) | 0.0759 (18) | |
H29A | 0.4779 | 0.2434 | 0.8823 | 0.114* | |
H29B | 0.4225 | 0.2303 | 0.8377 | 0.114* | |
H29C | 0.4165 | 0.2667 | 0.8837 | 0.114* | |
C30 | 0.4436 (2) | 0.6246 (3) | 0.77123 (15) | 0.0469 (11) | |
C31 | 0.49732 (18) | 0.6312 (3) | 0.75945 (12) | 0.0583 (14) | |
C32 | 0.4827 (2) | 0.6268 (3) | 0.70759 (12) | 0.0595 (14) | |
H32A | 0.4596 | 0.6735 | 0.6931 | 0.089* | |
H32B | 0.4612 | 0.5774 | 0.6959 | 0.089* | |
H32C | 0.5178 | 0.6265 | 0.7003 | 0.089* | |
C33 | 0.5345 (3) | 0.5603 (4) | 0.7825 (2) | 0.120 (3) | |
H33A | 0.5746 | 0.5761 | 0.7920 | 0.180* | |
H33B | 0.5275 | 0.5154 | 0.7607 | 0.180* | |
H33C | 0.5255 | 0.5438 | 0.8096 | 0.180* | |
C34 | 0.5276 (3) | 0.7096 (3) | 0.77786 (19) | 0.115 (3) | |
H34A | 0.5660 | 0.7082 | 0.7764 | 0.173* | |
H34B | 0.5299 | 0.7169 | 0.8099 | 0.173* | |
H34C | 0.5063 | 0.7544 | 0.7592 | 0.173* | |
C35 | 0.2911 (2) | 0.6838 (3) | 0.73387 (16) | 0.0519 (12) | |
C36 | 0.2519 (2) | 0.7362 (3) | 0.69714 (17) | 0.0501 (16)* | 0.786 (10) |
C37 | 0.2722 (3) | 0.7390 (5) | 0.6561 (2) | 0.087 (3) | 0.786 (10) |
H37A | 0.2466 | 0.7731 | 0.6320 | 0.130* | 0.393 (5) |
H37B | 0.2724 | 0.6845 | 0.6441 | 0.130* | 0.393 (5) |
H37C | 0.3108 | 0.7613 | 0.6659 | 0.130* | 0.393 (5) |
H37D | 0.3066 | 0.7061 | 0.6627 | 0.130* | 0.393 (5) |
H37E | 0.2808 | 0.7947 | 0.6505 | 0.130* | 0.393 (5) |
H37F | 0.2424 | 0.7180 | 0.6288 | 0.130* | 0.393 (5) |
C38 | 0.2504 (4) | 0.8209 (4) | 0.7152 (3) | 0.123 (5) | 0.786 (10) |
H38A | 0.2259 | 0.8548 | 0.6903 | 0.184* | 0.393 (5) |
H38B | 0.2890 | 0.8432 | 0.7263 | 0.184* | 0.393 (5) |
H38C | 0.2353 | 0.8194 | 0.7405 | 0.184* | 0.393 (5) |
H38D | 0.2742 | 0.8234 | 0.7478 | 0.184* | 0.393 (5) |
H38E | 0.2111 | 0.8351 | 0.7118 | 0.184* | 0.393 (5) |
H38F | 0.2648 | 0.8589 | 0.6976 | 0.184* | 0.393 (5) |
C39 | 0.1928 (2) | 0.6992 (5) | 0.6825 (3) | 0.078 (3) | 0.786 (10) |
H39A | 0.1666 | 0.7310 | 0.6574 | 0.117* | 0.393 (5) |
H39B | 0.1793 | 0.6988 | 0.7087 | 0.117* | 0.393 (5) |
H39C | 0.1942 | 0.6440 | 0.6719 | 0.117* | 0.393 (5) |
H39D | 0.1935 | 0.6515 | 0.7013 | 0.117* | 0.393 (5) |
H39E | 0.1808 | 0.6837 | 0.6499 | 0.117* | 0.393 (5) |
H39F | 0.1659 | 0.7385 | 0.6868 | 0.117* | 0.393 (5) |
C36A | 0.2321 (8) | 0.7415 (10) | 0.7071 (6) | 0.0501 (16)* | 0.214 (10) |
C37A | 0.2568 (12) | 0.7930 (17) | 0.6779 (9) | 0.089 (7)* | 0.214 (10) |
H37G | 0.2729 | 0.7580 | 0.6600 | 0.134* | 0.107 (5) |
H37H | 0.2868 | 0.8276 | 0.6980 | 0.134* | 0.107 (5) |
H37I | 0.2267 | 0.8264 | 0.6569 | 0.134* | 0.107 (5) |
H37J | 0.2514 | 0.8500 | 0.6833 | 0.134* | 0.107 (5) |
H37K | 0.2375 | 0.7804 | 0.6453 | 0.134* | 0.107 (5) |
H37L | 0.2975 | 0.7816 | 0.6863 | 0.134* | 0.107 (5) |
C38A | 0.2150 (13) | 0.7952 (16) | 0.7400 (9) | 0.089 (7)* | 0.214 (10) |
H38G | 0.2484 | 0.8246 | 0.7598 | 0.134* | 0.107 (5) |
H38H | 0.1996 | 0.7620 | 0.7591 | 0.134* | 0.107 (5) |
H38I | 0.1859 | 0.8335 | 0.7223 | 0.134* | 0.107 (5) |
H38J | 0.1742 | 0.7888 | 0.7343 | 0.134* | 0.107 (5) |
H38K | 0.2230 | 0.8514 | 0.7350 | 0.134* | 0.107 (5) |
H38L | 0.2366 | 0.7799 | 0.7719 | 0.134* | 0.107 (5) |
C39A | 0.1801 (13) | 0.697 (2) | 0.6759 (11) | 0.089 (7)* | 0.214 (10) |
H39G | 0.1913 | 0.6612 | 0.6552 | 0.134* | 0.107 (5) |
H39H | 0.1518 | 0.7354 | 0.6577 | 0.134* | 0.107 (5) |
H39I | 0.1637 | 0.6645 | 0.6948 | 0.134* | 0.107 (5) |
H39J | 0.1465 | 0.7129 | 0.6832 | 0.134* | 0.107 (5) |
H39K | 0.1861 | 0.6387 | 0.6807 | 0.134* | 0.107 (5) |
H39L | 0.1741 | 0.7096 | 0.6437 | 0.134* | 0.107 (5) |
C40 | 0.3924 (2) | 0.8572 (3) | 0.85614 (17) | 0.0474 (11) | |
C41 | 0.42163 (19) | 0.9335 (3) | 0.84903 (18) | 0.064 (2) | 0.902 (10) |
C42 | 0.4044 (3) | 0.9476 (5) | 0.79721 (17) | 0.106 (3) | 0.902 (10) |
H42A | 0.4252 | 0.9940 | 0.7915 | 0.159* | 0.902 (10) |
H42B | 0.3634 | 0.9582 | 0.7843 | 0.159* | 0.902 (10) |
H42C | 0.4135 | 0.8998 | 0.7826 | 0.159* | 0.902 (10) |
C43 | 0.4032 (3) | 1.0046 (3) | 0.8712 (3) | 0.124 (4) | 0.902 (10) |
H43A | 0.4173 | 0.9978 | 0.9047 | 0.185* | 0.902 (10) |
H43B | 0.3616 | 1.0078 | 0.8599 | 0.185* | 0.902 (10) |
H43C | 0.4189 | 1.0542 | 0.8633 | 0.185* | 0.902 (10) |
C44 | 0.48561 (19) | 0.9225 (4) | 0.8694 (3) | 0.102 (3) | 0.902 (10) |
H44A | 0.4969 | 0.8768 | 0.8544 | 0.153* | 0.902 (10) |
H44B | 0.4967 | 0.9121 | 0.9025 | 0.153* | 0.902 (10) |
H44C | 0.5045 | 0.9713 | 0.8643 | 0.153* | 0.902 (10) |
C42A | 0.387 (2) | 1.005 (2) | 0.8244 (18) | 0.12 (2)* | 0.098 (10) |
H42D | 0.3630 | 1.0247 | 0.8417 | 0.185* | 0.098 (10) |
H42E | 0.3623 | 0.9894 | 0.7934 | 0.185* | 0.098 (10) |
H42F | 0.4123 | 1.0486 | 0.8221 | 0.185* | 0.098 (10) |
C43A | 0.449 (2) | 0.952 (4) | 0.9002 (5) | 0.12 (2)* | 0.098 (10) |
H43D | 0.4516 | 1.0105 | 0.9047 | 0.185* | 0.098 (10) |
H43E | 0.4865 | 0.9280 | 0.9122 | 0.185* | 0.098 (10) |
H43F | 0.4247 | 0.9299 | 0.9167 | 0.185* | 0.098 (10) |
C44A | 0.4682 (15) | 0.916 (4) | 0.8291 (16) | 0.12 (2)* | 0.098 (10) |
H44D | 0.4803 | 0.9666 | 0.8189 | 0.185* | 0.098 (10) |
H44E | 0.4536 | 0.8796 | 0.8029 | 0.185* | 0.098 (10) |
H44F | 0.5007 | 0.8912 | 0.8528 | 0.185* | 0.098 (10) |
C45 | 0.44214 (18) | 0.6904 (3) | 0.92605 (15) | 0.0397 (10) | |
C46 | 0.50145 (18) | 0.6784 (3) | 0.96007 (14) | 0.0668 (17) | |
C47 | 0.5439 (3) | 0.6917 (5) | 0.9354 (2) | 0.122 (4) | 0.922 (10) |
H47A | 0.5414 | 0.7476 | 0.9247 | 0.184* | 0.461 (5) |
H47B | 0.5350 | 0.6554 | 0.9089 | 0.184* | 0.461 (5) |
H47C | 0.5824 | 0.6808 | 0.9566 | 0.184* | 0.461 (5) |
H47D | 0.5645 | 0.6416 | 0.9354 | 0.184* | 0.461 (5) |
H47E | 0.5709 | 0.7338 | 0.9513 | 0.184* | 0.461 (5) |
H47F | 0.5235 | 0.7084 | 0.9035 | 0.184* | 0.461 (5) |
C48 | 0.5057 (3) | 0.5922 (3) | 0.9772 (2) | 0.116 (4) | 0.922 (10) |
H48A | 0.4983 | 0.5552 | 0.9511 | 0.173* | 0.461 (5) |
H48B | 0.4776 | 0.5832 | 0.9922 | 0.173* | 0.461 (5) |
H48C | 0.5440 | 0.5824 | 0.9993 | 0.173* | 0.461 (5) |
H48D | 0.5149 | 0.5920 | 1.0107 | 0.173* | 0.461 (5) |
H48E | 0.5357 | 0.5641 | 0.9695 | 0.173* | 0.461 (5) |
H48F | 0.4693 | 0.5648 | 0.9624 | 0.173* | 0.461 (5) |
C49 | 0.5140 (3) | 0.7362 (3) | 1.00036 (19) | 0.098 (3) | 0.922 (10) |
H49A | 0.5114 | 0.7916 | 0.9890 | 0.147* | 0.461 (5) |
H49B | 0.5524 | 0.7262 | 1.0222 | 0.147* | 0.461 (5) |
H49C | 0.4863 | 0.7281 | 1.0159 | 0.147* | 0.461 (5) |
H49D | 0.5220 | 0.7057 | 1.0290 | 0.147* | 0.461 (5) |
H49E | 0.4810 | 0.7711 | 0.9959 | 0.147* | 0.461 (5) |
H49F | 0.5471 | 0.7692 | 1.0022 | 0.147* | 0.461 (5) |
C47A | 0.5340 (18) | 0.612 (2) | 0.9461 (17) | 0.074 (17)* | 0.078 (10) |
H47G | 0.5125 | 0.5615 | 0.9420 | 0.112* | 0.039 (5) |
H47H | 0.5712 | 0.6049 | 0.9702 | 0.112* | 0.039 (5) |
H47I | 0.5391 | 0.6264 | 0.9171 | 0.112* | 0.039 (5) |
H47J | 0.5694 | 0.6337 | 0.9442 | 0.112* | 0.039 (5) |
H47K | 0.5107 | 0.5903 | 0.9160 | 0.112* | 0.039 (5) |
H47L | 0.5428 | 0.5688 | 0.9691 | 0.112* | 0.039 (5) |
C48A | 0.490 (2) | 0.653 (3) | 1.0033 (10) | 0.074 (17)* | 0.078 (10) |
H48G | 0.4690 | 0.6022 | 0.9977 | 0.112* | 0.039 (5) |
H48H | 0.4669 | 0.6947 | 1.0112 | 0.112* | 0.039 (5) |
H48I | 0.5259 | 0.6468 | 1.0288 | 0.112* | 0.039 (5) |
H48J | 0.5055 | 0.6936 | 1.0275 | 0.112* | 0.039 (5) |
H48K | 0.5077 | 0.6011 | 1.0140 | 0.112* | 0.039 (5) |
H48L | 0.4486 | 0.6489 | 0.9963 | 0.112* | 0.039 (5) |
C49A | 0.5365 (18) | 0.7553 (16) | 0.9695 (17) | 0.074 (17)* | 0.078 (10) |
H49G | 0.5742 | 0.7445 | 0.9923 | 0.112* | 0.039 (5) |
H49H | 0.5172 | 0.7964 | 0.9815 | 0.112* | 0.039 (5) |
H49I | 0.5406 | 0.7744 | 0.9409 | 0.112* | 0.039 (5) |
H49J | 0.5139 | 0.7991 | 0.9508 | 0.112* | 0.039 (5) |
H49K | 0.5708 | 0.7471 | 0.9616 | 0.112* | 0.039 (5) |
H49L | 0.5474 | 0.7692 | 1.0022 | 0.112* | 0.039 (5) |
C50 | 0.3356 (2) | 0.8332 (3) | 0.99885 (19) | 0.0532 (13) | |
C51 | 0.3673 (2) | 0.8916 (3) | 1.03682 (17) | 0.0734 (18) | |
C52 | 0.3773 (7) | 0.9706 (6) | 1.0158 (4) | 0.077 (2)* | 0.209 (9) |
H52A | 0.3445 | 0.9823 | 0.9881 | 0.116* | 0.105 (4) |
H52B | 0.4116 | 0.9661 | 1.0075 | 0.116* | 0.105 (4) |
H52C | 0.3822 | 1.0141 | 1.0382 | 0.116* | 0.105 (4) |
H52D | 0.4143 | 0.9926 | 1.0345 | 0.116* | 0.105 (4) |
H52E | 0.3473 | 1.0089 | 1.0150 | 0.116* | 0.105 (4) |
H52F | 0.3766 | 0.9609 | 0.9844 | 0.116* | 0.105 (4) |
C53 | 0.4242 (4) | 0.8546 (7) | 1.0651 (5) | 0.077 (2)* | 0.209 (9) |
H53A | 0.4452 | 0.8922 | 1.0894 | 0.116* | 0.105 (4) |
H53B | 0.4463 | 0.8436 | 1.0450 | 0.116* | 0.105 (4) |
H53C | 0.4177 | 0.8043 | 1.0790 | 0.116* | 0.105 (4) |
H53D | 0.4276 | 0.8012 | 1.0529 | 0.116* | 0.105 (4) |
H53E | 0.4266 | 0.8498 | 1.0973 | 0.116* | 0.105 (4) |
H53F | 0.4551 | 0.8891 | 1.0633 | 0.116* | 0.105 (4) |
C54 | 0.3323 (5) | 0.9075 (9) | 1.0676 (4) | 0.077 (2)* | 0.209 (9) |
H54A | 0.2985 | 0.9388 | 1.0505 | 0.116* | 0.105 (4) |
H54B | 0.3553 | 0.9378 | 1.0948 | 0.116* | 0.105 (4) |
H54C | 0.3207 | 0.8562 | 1.0772 | 0.116* | 0.105 (4) |
H54D | 0.3512 | 0.8831 | 1.0978 | 0.116* | 0.105 (4) |
H54E | 0.2944 | 0.8841 | 1.0535 | 0.116* | 0.105 (4) |
H54F | 0.3289 | 0.9656 | 1.0711 | 0.116* | 0.105 (4) |
C52A | 0.4026 (6) | 0.9464 (8) | 1.0179 (4) | 0.077 (2)* | 0.293 (9) |
H52G | 0.4370 | 0.9181 | 1.0182 | 0.116* | 0.146 (4) |
H52H | 0.4133 | 0.9948 | 1.0370 | 0.116* | 0.146 (4) |
H52I | 0.3802 | 0.9618 | 0.9862 | 0.116* | 0.146 (4) |
H52J | 0.3833 | 0.9984 | 1.0094 | 0.116* | 0.146 (4) |
H52K | 0.4070 | 0.9216 | 0.9906 | 0.116* | 0.146 (4) |
H52L | 0.4401 | 0.9547 | 1.0414 | 0.116* | 0.146 (4) |
C53A | 0.4061 (6) | 0.8477 (6) | 1.0791 (4) | 0.077 (2)* | 0.293 (9) |
H53G | 0.4248 | 0.8029 | 1.0695 | 0.116* | 0.146 (4) |
H53H | 0.3836 | 0.8270 | 1.0971 | 0.116* | 0.146 (4) |
H53I | 0.4350 | 0.8850 | 1.0982 | 0.116* | 0.146 (4) |
H53J | 0.4041 | 0.8737 | 1.1070 | 0.116* | 0.146 (4) |
H53K | 0.4453 | 0.8496 | 1.0794 | 0.116* | 0.146 (4) |
H53L | 0.3939 | 0.7916 | 1.0783 | 0.116* | 0.146 (4) |
C54A | 0.3235 (4) | 0.9403 (8) | 1.0493 (5) | 0.077 (2)* | 0.293 (9) |
H54G | 0.3009 | 0.9721 | 1.0226 | 0.116* | 0.146 (4) |
H54H | 0.3430 | 0.9764 | 1.0750 | 0.116* | 0.146 (4) |
H54I | 0.2985 | 0.9040 | 1.0585 | 0.116* | 0.146 (4) |
H54J | 0.3274 | 0.9296 | 1.0814 | 0.116* | 0.146 (4) |
H54K | 0.2853 | 0.9253 | 1.0291 | 0.116* | 0.146 (4) |
H54L | 0.3297 | 0.9977 | 1.0456 | 0.116* | 0.146 (4) |
C52B | 0.4229 (4) | 0.9141 (9) | 1.0304 (5) | 0.077 (2)* | 0.160 (9) |
H52M | 0.4444 | 0.9507 | 1.0551 | 0.116* | 0.080 (4) |
H52N | 0.4148 | 0.9406 | 1.0005 | 0.116* | 0.080 (4) |
H52O | 0.4454 | 0.8654 | 1.0314 | 0.116* | 0.080 (4) |
H52P | 0.4253 | 0.8871 | 1.0029 | 0.116* | 0.080 (4) |
H52Q | 0.4549 | 0.8972 | 1.0575 | 0.116* | 0.080 (4) |
H52R | 0.4244 | 0.9724 | 1.0266 | 0.116* | 0.080 (4) |
C53B | 0.3799 (7) | 0.8546 (8) | 1.0844 (3) | 0.077 (2)* | 0.160 (9) |
H53M | 0.4012 | 0.8931 | 1.1080 | 0.116* | 0.080 (4) |
H53N | 0.4026 | 0.8056 | 1.0869 | 0.116* | 0.080 (4) |
H53O | 0.3441 | 0.8411 | 1.0889 | 0.116* | 0.080 (4) |
H53P | 0.3641 | 0.8001 | 1.0812 | 0.116* | 0.080 (4) |
H53Q | 0.3627 | 0.8876 | 1.1023 | 0.116* | 0.080 (4) |
H53R | 0.4212 | 0.8521 | 1.1003 | 0.116* | 0.080 (4) |
C54B | 0.3306 (5) | 0.9660 (6) | 1.0323 (5) | 0.077 (2)* | 0.160 (9) |
H54M | 0.3503 | 1.0045 | 1.0566 | 0.116* | 0.080 (4) |
H54N | 0.2942 | 0.9508 | 1.0353 | 0.116* | 0.080 (4) |
H54O | 0.3237 | 0.9908 | 1.0021 | 0.116* | 0.080 (4) |
H54P | 0.2952 | 0.9596 | 1.0061 | 0.116* | 0.080 (4) |
H54Q | 0.3512 | 1.0133 | 1.0274 | 0.116* | 0.080 (4) |
H54R | 0.3218 | 0.9732 | 1.0606 | 0.116* | 0.080 (4) |
C52C | 0.4307 (3) | 0.8795 (8) | 1.0475 (5) | 0.077 (2)* | 0.339 (9) |
H52S | 0.4520 | 0.9185 | 1.0709 | 0.116* | 0.170 (4) |
H52T | 0.4398 | 0.8874 | 1.0194 | 0.116* | 0.170 (4) |
H52U | 0.4414 | 0.8248 | 1.0592 | 0.116* | 0.170 (4) |
H52V | 0.4368 | 0.8353 | 1.0288 | 0.116* | 0.170 (4) |
H52X | 0.4490 | 0.8664 | 1.0802 | 0.116* | 0.170 (4) |
H52Y | 0.4474 | 0.9289 | 1.0405 | 0.116* | 0.170 (4) |
C53C | 0.3526 (6) | 0.8750 (8) | 1.0800 (3) | 0.077 (2)* | 0.339 (9) |
H53S | 0.3719 | 0.9144 | 1.1038 | 0.116* | 0.170 (4) |
H53T | 0.3652 | 0.8207 | 1.0913 | 0.116* | 0.170 (4) |
H53U | 0.3114 | 0.8793 | 1.0725 | 0.116* | 0.170 (4) |
H53V | 0.3271 | 0.8285 | 1.0746 | 0.116* | 0.170 (4) |
H53X | 0.3338 | 0.9222 | 1.0872 | 0.116* | 0.170 (4) |
H53Y | 0.3876 | 0.8636 | 1.1059 | 0.116* | 0.170 (4) |
C54C | 0.3515 (6) | 0.9782 (4) | 1.0216 (4) | 0.077 (2)* | 0.339 (9) |
H54S | 0.3733 | 1.0148 | 1.0462 | 0.116* | 0.170 (4) |
H54T | 0.3108 | 0.9863 | 1.0152 | 0.116* | 0.170 (4) |
H54U | 0.3604 | 0.9891 | 0.9937 | 0.116* | 0.170 (4) |
H54V | 0.3230 | 0.9786 | 0.9906 | 0.116* | 0.170 (4) |
H54X | 0.3856 | 1.0072 | 1.0215 | 0.116* | 0.170 (4) |
H54Y | 0.3359 | 1.0044 | 1.0430 | 0.116* | 0.170 (4) |
C55 | 0.20883 (19) | 0.8124 (3) | 0.8903 (2) | 0.0487 (12) | |
C56 | 0.15278 (19) | 0.8512 (3) | 0.86018 (19) | 0.084 (2) | |
C57 | 0.1569 (4) | 0.8864 (5) | 0.8162 (3) | 0.177 (5)* | |
H57A | 0.1664 | 0.8437 | 0.7983 | 0.265* | 0.5 |
H57B | 0.1866 | 0.9277 | 0.8239 | 0.265* | 0.5 |
H57C | 0.1203 | 0.9105 | 0.7980 | 0.265* | 0.5 |
H57D | 0.1492 | 0.9443 | 0.8152 | 0.265* | 0.5 |
H57E | 0.1290 | 0.8602 | 0.7896 | 0.265* | 0.5 |
H57F | 0.1952 | 0.8774 | 0.8154 | 0.265* | 0.5 |
C58 | 0.1067 (2) | 0.7866 (3) | 0.8482 (2) | 0.093 (2) | |
H58A | 0.1035 | 0.7646 | 0.8766 | 0.139* | 0.5 |
H58B | 0.1168 | 0.7434 | 0.8309 | 0.139* | 0.5 |
H58C | 0.0702 | 0.8102 | 0.8294 | 0.139* | 0.5 |
H58D | 0.0902 | 0.7809 | 0.8147 | 0.139* | 0.5 |
H58E | 0.0769 | 0.8021 | 0.8604 | 0.139* | 0.5 |
H58F | 0.1234 | 0.7352 | 0.8619 | 0.139* | 0.5 |
C59 | 0.1380 (3) | 0.9166 (4) | 0.8885 (3) | 0.193 (7) | |
H59A | 0.1347 | 0.8930 | 0.9165 | 0.289* | 0.5 |
H59B | 0.1018 | 0.9415 | 0.8703 | 0.289* | 0.5 |
H59C | 0.1680 | 0.9575 | 0.8969 | 0.289* | 0.5 |
H59D | 0.1350 | 0.9683 | 0.8726 | 0.289* | 0.5 |
H59E | 0.1679 | 0.9198 | 0.9188 | 0.289* | 0.5 |
H59F | 0.1016 | 0.9038 | 0.8922 | 0.289* | 0.5 |
C60 | 0.15295 (19) | 0.6997 (3) | 1.00198 (15) | 0.0449 (11) | |
C61 | 0.11689 (16) | 0.7543 (2) | 1.01990 (13) | 0.0591 (14) | |
C62 | 0.06402 (18) | 0.7768 (4) | 0.97943 (15) | 0.0790 (19) | |
H62A | 0.0381 | 0.8077 | 0.9906 | 0.119* | |
H62B | 0.0449 | 0.7278 | 0.9641 | 0.119* | |
H62C | 0.0750 | 0.8095 | 0.9575 | 0.119* | |
C63 | 0.1496 (2) | 0.8295 (3) | 1.04143 (19) | 0.084 (2) | |
H63A | 0.1326 | 0.8534 | 1.0626 | 0.126* | |
H63B | 0.1480 | 0.8683 | 1.0172 | 0.126* | |
H63C | 0.1894 | 0.8155 | 1.0584 | 0.126* | |
C64 | 0.0999 (2) | 0.7080 (3) | 1.05550 (16) | 0.0786 (19) | |
H64A | 0.1321 | 0.7063 | 1.0846 | 0.118* | |
H64B | 0.0891 | 0.6530 | 1.0445 | 0.118* | |
H64C | 0.0676 | 0.7348 | 1.0603 | 0.118* | |
C65 | 0.27668 (19) | 0.5568 (3) | 1.02998 (15) | 0.0426 (10) | |
C66 | 0.31712 (18) | 0.5115 (3) | 1.07046 (15) | 0.0644 (15) | |
C67 | 0.3781 (2) | 0.5371 (4) | 1.0789 (3) | 0.151 (5) | |
H67A | 0.3921 | 0.5102 | 1.0568 | 0.227* | |
H67B | 0.4020 | 0.5223 | 1.1103 | 0.227* | |
H67C | 0.3795 | 0.5955 | 1.0751 | 0.227* | |
C68 | 0.3005 (3) | 0.5306 (6) | 1.1119 (2) | 0.208 (7) | |
H68A | 0.3251 | 0.5732 | 1.1301 | 0.312* | |
H68B | 0.3047 | 0.4823 | 1.1310 | 0.312* | |
H68C | 0.2608 | 0.5486 | 1.1016 | 0.312* | |
C69 | 0.3111 (3) | 0.4217 (3) | 1.0604 (3) | 0.133 (4) | |
H69A | 0.2709 | 0.4085 | 1.0447 | 0.199* | |
H69B | 0.3256 | 0.3916 | 1.0894 | 0.199* | |
H69C | 0.3329 | 0.4071 | 1.0406 | 0.199* | |
C70 | 0.1196 (2) | 0.3945 (4) | 0.98720 (15) | 0.0499 (12) | |
C71 | 0.1016 (2) | 0.3581 (3) | 1.02491 (16) | 0.085 (2) | |
C72 | 0.0451 (3) | 0.4016 (6) | 1.0179 (4) | 0.0977 (19)* | 0.556 (8) |
H72A | 0.0185 | 0.3908 | 0.9867 | 0.147* | 0.278 (4) |
H72B | 0.0519 | 0.4596 | 1.0218 | 0.147* | 0.278 (4) |
H72C | 0.0288 | 0.3822 | 1.0405 | 0.147* | 0.278 (4) |
H72D | 0.0476 | 0.4309 | 1.0460 | 0.147* | 0.278 (4) |
H72E | 0.0142 | 0.3621 | 1.0109 | 0.147* | 0.278 (4) |
H72F | 0.0373 | 0.4395 | 0.9922 | 0.147* | 0.278 (4) |
C73 | 0.0908 (5) | 0.2682 (4) | 1.0212 (4) | 0.0977 (19)* | 0.556 (8) |
H73A | 0.0624 | 0.2556 | 0.9911 | 0.147* | 0.278 (4) |
H73B | 0.0767 | 0.2509 | 1.0456 | 0.147* | 0.278 (4) |
H73C | 0.1263 | 0.2399 | 1.0246 | 0.147* | 0.278 (4) |
H73D | 0.1145 | 0.2420 | 1.0498 | 0.147* | 0.278 (4) |
H73E | 0.1003 | 0.2467 | 0.9952 | 0.147* | 0.278 (4) |
H73F | 0.0506 | 0.2577 | 1.0163 | 0.147* | 0.278 (4) |
C74 | 0.1432 (4) | 0.3797 (7) | 1.0722 (3) | 0.0977 (19)* | 0.556 (8) |
H74A | 0.1665 | 0.4255 | 1.0695 | 0.147* | 0.278 (4) |
H74B | 0.1679 | 0.3335 | 1.0851 | 0.147* | 0.278 (4) |
H74C | 0.1222 | 0.3941 | 1.0926 | 0.147* | 0.278 (4) |
H74D | 0.1378 | 0.3432 | 1.0953 | 0.147* | 0.278 (4) |
H74E | 0.1365 | 0.4352 | 1.0797 | 0.147* | 0.278 (4) |
H74F | 0.1822 | 0.3746 | 1.0722 | 0.147* | 0.278 (4) |
C72A | 0.0739 (5) | 0.4102 (7) | 1.0513 (5) | 0.0977 (19)* | 0.444 (8) |
H72G | 0.1025 | 0.4458 | 1.0721 | 0.147* | 0.222 (4) |
H72H | 0.0575 | 0.3760 | 1.0693 | 0.147* | 0.222 (4) |
H72I | 0.0438 | 0.4426 | 1.0296 | 0.147* | 0.222 (4) |
H72J | 0.0334 | 0.3971 | 1.0419 | 0.147* | 0.222 (4) |
H72K | 0.0784 | 0.4670 | 1.0447 | 0.147* | 0.222 (4) |
H72L | 0.0921 | 0.4004 | 1.0844 | 0.147* | 0.222 (4) |
C73A | 0.0643 (5) | 0.2848 (6) | 1.0052 (5) | 0.0977 (19)* | 0.444 (8) |
H73G | 0.0800 | 0.2551 | 0.9850 | 0.147* | 0.222 (4) |
H73H | 0.0256 | 0.3025 | 0.9876 | 0.147* | 0.222 (4) |
H73I | 0.0635 | 0.2499 | 1.0305 | 0.147* | 0.222 (4) |
H73J | 0.0327 | 0.2833 | 1.0170 | 0.147* | 0.222 (4) |
H73K | 0.0871 | 0.2358 | 1.0145 | 0.147* | 0.222 (4) |
H73L | 0.0493 | 0.2884 | 0.9715 | 0.147* | 0.222 (4) |
C74A | 0.1593 (3) | 0.3282 (9) | 1.0577 (4) | 0.0977 (19)* | 0.444 (8) |
H74G | 0.1751 | 0.2891 | 1.0416 | 0.147* | 0.222 (4) |
H74H | 0.1543 | 0.3026 | 1.0846 | 0.147* | 0.222 (4) |
H74I | 0.1854 | 0.3739 | 1.0678 | 0.147* | 0.222 (4) |
H74J | 0.1681 | 0.3546 | 1.0877 | 0.147* | 0.222 (4) |
H74K | 0.1889 | 0.3411 | 1.0447 | 0.147* | 0.222 (4) |
H74L | 0.1578 | 0.2699 | 1.0615 | 0.147* | 0.222 (4) |
C75 | 0.06312 (18) | 0.5015 (3) | 0.87622 (14) | 0.0395 (10) | |
C76 | 0.00535 (16) | 0.5231 (2) | 0.84134 (13) | 0.0527 (12) | |
C77 | 0.0035 (3) | 0.4938 (3) | 0.79429 (15) | 0.096 (2) | |
H77A | −0.0334 | 0.5072 | 0.7712 | 0.144* | 0.5 |
H77B | 0.0090 | 0.4354 | 0.7952 | 0.144* | 0.5 |
H77C | 0.0339 | 0.5199 | 0.7862 | 0.144* | 0.5 |
H77D | 0.0397 | 0.4678 | 0.7972 | 0.144* | 0.5 |
H77E | −0.0027 | 0.5396 | 0.7732 | 0.144* | 0.5 |
H77F | −0.0276 | 0.4551 | 0.7822 | 0.144* | 0.5 |
C78 | −0.0055 (2) | 0.6130 (2) | 0.83999 (18) | 0.0698 (16) | |
H78A | −0.0428 | 0.6248 | 0.8169 | 0.105* | 0.5 |
H78B | 0.0241 | 0.6411 | 0.8318 | 0.105* | 0.5 |
H78C | −0.0047 | 0.6311 | 0.8703 | 0.105* | 0.5 |
H78D | 0.0272 | 0.6399 | 0.8625 | 0.105* | 0.5 |
H78E | −0.0397 | 0.6236 | 0.8476 | 0.105* | 0.5 |
H78F | −0.0109 | 0.6335 | 0.8091 | 0.105* | 0.5 |
C79 | −0.0393 (2) | 0.4790 (3) | 0.8555 (2) | 0.090 (2) | |
H79A | −0.0772 | 0.4912 | 0.8335 | 0.135* | 0.5 |
H79B | −0.0369 | 0.4966 | 0.8864 | 0.135* | 0.5 |
H79C | −0.0325 | 0.4210 | 0.8558 | 0.135* | 0.5 |
H79D | −0.0205 | 0.4480 | 0.8836 | 0.135* | 0.5 |
H79E | −0.0608 | 0.4426 | 0.8307 | 0.135* | 0.5 |
H79F | −0.0653 | 0.5182 | 0.8613 | 0.135* | 0.5 |
C80 | 0.07812 (19) | 0.2410 (2) | 0.83816 (15) | 0.0398 (10) | |
C81 | 0.02625 (17) | 0.1881 (2) | 0.82847 (13) | 0.0531 (12) | |
C82 | −0.0154 (2) | 0.2059 (4) | 0.78047 (15) | 0.093 (2) | |
H82A | −0.0491 | 0.1718 | 0.7742 | 0.139* | 0.5 |
H82B | 0.0028 | 0.1949 | 0.7577 | 0.139* | 0.5 |
H82C | −0.0267 | 0.2626 | 0.7786 | 0.139* | 0.5 |
H82D | 0.0005 | 0.2477 | 0.7661 | 0.139* | 0.5 |
H82E | −0.0515 | 0.2247 | 0.7826 | 0.139* | 0.5 |
H82F | −0.0220 | 0.1569 | 0.7617 | 0.139* | 0.5 |
C83 | −0.0023 (2) | 0.2013 (4) | 0.86393 (18) | 0.094 (2) | |
H83A | −0.0358 | 0.1664 | 0.8569 | 0.140* | 0.5 |
H83B | −0.0141 | 0.2576 | 0.8631 | 0.140* | 0.5 |
H83C | 0.0245 | 0.1884 | 0.8947 | 0.140* | 0.5 |
H83D | 0.0188 | 0.2418 | 0.8862 | 0.140* | 0.5 |
H83E | −0.0028 | 0.1506 | 0.8800 | 0.140* | 0.5 |
H83F | −0.0414 | 0.2199 | 0.8484 | 0.140* | 0.5 |
C84 | 0.0474 (3) | 0.1020 (3) | 0.8308 (2) | 0.106 (3) | |
H84A | 0.0152 | 0.0649 | 0.8248 | 0.159* | 0.5 |
H84B | 0.0751 | 0.0915 | 0.8615 | 0.159* | 0.5 |
H84C | 0.0653 | 0.0940 | 0.8076 | 0.159* | 0.5 |
H84D | 0.0886 | 0.1020 | 0.8378 | 0.159* | 0.5 |
H84E | 0.0286 | 0.0755 | 0.8011 | 0.159* | 0.5 |
H84F | 0.0384 | 0.0729 | 0.8550 | 0.159* | 0.5 |
C85 | 0.23131 (18) | 0.2438 (2) | 0.90621 (14) | 0.0377 (9) | |
C86 | 0.2747 (3) | 0.1845 (4) | 0.9342 (2) | 0.0564 (18) | 0.810 (12) |
C87 | 0.2965 (3) | 0.2038 (5) | 0.98553 (18) | 0.086 (3) | 0.810 (12) |
H87A | 0.3108 | 0.2591 | 0.9902 | 0.129* | 0.405 (6) |
H87B | 0.3273 | 0.1666 | 1.0016 | 0.129* | 0.405 (6) |
H87C | 0.2654 | 0.1980 | 0.9977 | 0.129* | 0.405 (6) |
H87D | 0.2915 | 0.1567 | 1.0028 | 0.129* | 0.405 (6) |
H87E | 0.2751 | 0.2492 | 0.9914 | 0.129* | 0.405 (6) |
H87F | 0.3369 | 0.2178 | 0.9953 | 0.129* | 0.405 (6) |
C88 | 0.2470 (5) | 0.1017 (4) | 0.9265 (4) | 0.210 (11) | 0.810 (12) |
H88A | 0.2352 | 0.0879 | 0.8937 | 0.315* | 0.405 (6) |
H88B | 0.2136 | 0.1023 | 0.9361 | 0.315* | 0.405 (6) |
H88C | 0.2743 | 0.0617 | 0.9446 | 0.315* | 0.405 (6) |
H88D | 0.2469 | 0.0800 | 0.9559 | 0.315* | 0.405 (6) |
H88E | 0.2685 | 0.0657 | 0.9135 | 0.315* | 0.405 (6) |
H88F | 0.2078 | 0.1062 | 0.9050 | 0.315* | 0.405 (6) |
C89 | 0.3251 (4) | 0.1839 (7) | 0.9171 (3) | 0.123 (5) | 0.810 (12) |
H89A | 0.3113 | 0.1740 | 0.8838 | 0.184* | 0.405 (6) |
H89B | 0.3517 | 0.1413 | 0.9328 | 0.184* | 0.405 (6) |
H89C | 0.3445 | 0.2360 | 0.9235 | 0.184* | 0.405 (6) |
H89D | 0.3603 | 0.1936 | 0.9430 | 0.184* | 0.405 (6) |
H89E | 0.3200 | 0.2263 | 0.8939 | 0.184* | 0.405 (6) |
H89F | 0.3272 | 0.1315 | 0.9032 | 0.184* | 0.405 (6) |
C86A | 0.2786 (19) | 0.177 (3) | 0.9401 (15) | 0.0564 (18) | 0.190 (12) |
C87A | 0.3248 (7) | 0.2233 (15) | 0.9713 (7) | 0.072 (7)* | 0.190 (12) |
H87G | 0.3424 | 0.2561 | 0.9535 | 0.108* | 0.095 (6) |
H87H | 0.3532 | 0.1866 | 0.9914 | 0.108* | 0.095 (6) |
H87I | 0.3101 | 0.2585 | 0.9900 | 0.108* | 0.095 (6) |
H87J | 0.3281 | 0.2114 | 1.0031 | 0.108* | 0.095 (6) |
H87K | 0.3173 | 0.2808 | 0.9652 | 0.108* | 0.095 (6) |
H87L | 0.3603 | 0.2090 | 0.9666 | 0.108* | 0.095 (6) |
C88A | 0.2362 (9) | 0.1439 (15) | 0.9566 (8) | 0.072 (7)* | 0.190 (12) |
H88G | 0.2527 | 0.0992 | 0.9776 | 0.108* | 0.095 (6) |
H88H | 0.2040 | 0.1243 | 0.9304 | 0.108* | 0.095 (6) |
H88I | 0.2229 | 0.1855 | 0.9729 | 0.108* | 0.095 (6) |
H88J | 0.2004 | 0.1735 | 0.9430 | 0.108* | 0.095 (6) |
H88K | 0.2490 | 0.1484 | 0.9902 | 0.108* | 0.095 (6) |
H88L | 0.2301 | 0.0872 | 0.9477 | 0.108* | 0.095 (6) |
C89A | 0.2958 (11) | 0.1226 (13) | 0.9079 (8) | 0.072 (7)* | 0.190 (12) |
H89G | 0.3235 | 0.1504 | 0.8972 | 0.108* | 0.095 (6) |
H89H | 0.2622 | 0.1087 | 0.8813 | 0.108* | 0.095 (6) |
H89I | 0.3130 | 0.0734 | 0.9243 | 0.108* | 0.095 (6) |
H89J | 0.2756 | 0.0713 | 0.9047 | 0.108* | 0.095 (6) |
H89K | 0.3369 | 0.1129 | 0.9206 | 0.108* | 0.095 (6) |
H89L | 0.2862 | 0.1483 | 0.8776 | 0.108* | 0.095 (6) |
C4 | 0.3200 (6) | 0.4299 (8) | 0.9168 (5) | 0.069 (2)* | 0.401 (6) |
H4A | 0.3057 | 0.4247 | 0.9425 | 0.103* | 0.401 (6) |
H4B | 0.3616 | 0.4313 | 0.9288 | 0.103* | 0.401 (6) |
H4C | 0.3071 | 0.3838 | 0.8961 | 0.103* | 0.401 (6) |
C3 | 0.2984 (6) | 0.5038 (10) | 0.8918 (6) | 0.0555 (14)* | 0.401 (6) |
H3A | 0.2996 | 0.5459 | 0.9147 | 0.067* | 0.401 (6) |
H3B | 0.3251 | 0.5202 | 0.8762 | 0.067* | 0.401 (6) |
N1 | 0.2422 (4) | 0.5039 (7) | 0.8579 (4) | 0.055 (2)* | 0.401 (6) |
H1A | 0.2409 | 0.4589 | 0.8366 | 0.066* | 0.401 (6) |
H1B | 0.2159 | 0.4893 | 0.8744 | 0.066* | 0.401 (6) |
C1 | 0.2173 (7) | 0.5720 (11) | 0.8296 (7) | 0.0555 (14)* | 0.401 (6) |
H1C | 0.2408 | 0.5839 | 0.8104 | 0.067* | 0.401 (6) |
H1D | 0.2207 | 0.6187 | 0.8502 | 0.067* | 0.401 (6) |
C2 | 0.1584 (5) | 0.5669 (10) | 0.7992 (5) | 0.069 (2)* | 0.401 (6) |
H2A | 0.1519 | 0.5152 | 0.7830 | 0.103* | 0.401 (6) |
H2B | 0.1503 | 0.6107 | 0.7766 | 0.103* | 0.401 (6) |
H2C | 0.1333 | 0.5715 | 0.8173 | 0.103* | 0.401 (6) |
C4A | 0.3456 (10) | 0.5041 (16) | 0.9316 (7) | 0.069 (2)* | 0.274 (10) |
H4A1 | 0.3733 | 0.5414 | 0.9267 | 0.103* | 0.274 (10) |
H4A2 | 0.3642 | 0.4524 | 0.9427 | 0.103* | 0.274 (10) |
H4A3 | 0.3309 | 0.5266 | 0.9545 | 0.103* | 0.274 (10) |
C3A | 0.2990 (15) | 0.4919 (16) | 0.8884 (10) | 0.0555 (14)* | 0.274 (10) |
H3A1 | 0.3147 | 0.4688 | 0.8658 | 0.067* | 0.274 (10) |
H3A2 | 0.2727 | 0.4516 | 0.8936 | 0.067* | 0.274 (10) |
N1A | 0.2668 (7) | 0.5624 (10) | 0.8685 (6) | 0.055 (2)* | 0.274 (10) |
H1A1 | 0.2584 | 0.5902 | 0.8937 | 0.066* | 0.274 (10) |
H1A2 | 0.2927 | 0.5980 | 0.8593 | 0.066* | 0.274 (10) |
C1A | 0.2144 (11) | 0.5596 (16) | 0.8301 (10) | 0.0555 (14)* | 0.274 (10) |
H1A3 | 0.1867 | 0.5296 | 0.8402 | 0.067* | 0.274 (10) |
H1A4 | 0.2213 | 0.5268 | 0.8058 | 0.067* | 0.274 (10) |
C2A | 0.1866 (10) | 0.6332 (13) | 0.8084 (8) | 0.069 (2)* | 0.274 (10) |
H2A1 | 0.1763 | 0.6654 | 0.8308 | 0.103* | 0.274 (10) |
H2A2 | 0.1521 | 0.6198 | 0.7824 | 0.103* | 0.274 (10) |
H2A3 | 0.2125 | 0.6640 | 0.7972 | 0.103* | 0.274 (10) |
C4B | 0.3276 (9) | 0.4744 (14) | 0.9381 (6) | 0.069 (2)* | 0.323 (11) |
H4B1 | 0.3309 | 0.5241 | 0.9558 | 0.103* | 0.323 (11) |
H4B2 | 0.3656 | 0.4520 | 0.9437 | 0.103* | 0.323 (11) |
H4B3 | 0.3045 | 0.4354 | 0.9475 | 0.103* | 0.323 (11) |
C3B | 0.3009 (11) | 0.4918 (17) | 0.8893 (7) | 0.0555 (14)* | 0.323 (11) |
H3B1 | 0.3297 | 0.5167 | 0.8783 | 0.067* | 0.323 (11) |
H3B2 | 0.2896 | 0.4401 | 0.8727 | 0.067* | 0.323 (11) |
N1B | 0.2519 (7) | 0.5433 (11) | 0.8763 (5) | 0.055 (2)* | 0.323 (11) |
H1B1 | 0.2248 | 0.5202 | 0.8898 | 0.066* | 0.323 (11) |
H1B2 | 0.2643 | 0.5958 | 0.8916 | 0.066* | 0.323 (11) |
C1B | 0.2206 (9) | 0.5593 (15) | 0.8286 (6) | 0.0555 (14)* | 0.323 (11) |
H1B3 | 0.2052 | 0.5081 | 0.8131 | 0.067* | 0.323 (11) |
H1B4 | 0.2471 | 0.5811 | 0.8140 | 0.067* | 0.323 (11) |
C2B | 0.1741 (8) | 0.6158 (12) | 0.8215 (7) | 0.069 (2)* | 0.323 (11) |
H2B1 | 0.1455 | 0.5921 | 0.8327 | 0.103* | 0.323 (11) |
H2B2 | 0.1568 | 0.6278 | 0.7886 | 0.103* | 0.323 (11) |
H2B3 | 0.1886 | 0.6655 | 0.8385 | 0.103* | 0.323 (11) |
O99 | 0.0284 (3) | 0.0141 (5) | 1.0086 (3) | 0.150 (3)* | |
C99 | 0.0506 (7) | 0.0298 (9) | 0.9718 (6) | 0.174 (5)* | |
O98 | 0.0229 (8) | 0.0001 (11) | 0.9381 (7) | 0.184 (7)* | 0.5 |
C98 | 0.1053 (9) | 0.0526 (13) | 0.9934 (8) | 0.146 (7)* | 0.5 |
H98A | 0.1301 | 0.0053 | 0.9991 | 0.219* | 0.5 |
H98B | 0.1088 | 0.0783 | 1.0228 | 0.219* | 0.5 |
H98C | 0.1164 | 0.0908 | 0.9739 | 0.219* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cr1 | 0.0409 (4) | 0.0292 (4) | 0.0303 (4) | −0.0033 (3) | 0.0123 (3) | −0.0007 (3) |
Fe1 | 0.0409 (4) | 0.0292 (4) | 0.0303 (4) | −0.0033 (3) | 0.0123 (3) | −0.0007 (3) |
Cr2 | 0.0305 (4) | 0.0339 (4) | 0.0258 (4) | −0.0034 (3) | 0.0059 (3) | −0.0016 (3) |
Fe2 | 0.0305 (4) | 0.0339 (4) | 0.0258 (4) | −0.0034 (3) | 0.0059 (3) | −0.0016 (3) |
Cr3 | 0.0423 (4) | 0.0386 (4) | 0.0295 (3) | −0.0117 (3) | 0.0084 (3) | −0.0035 (3) |
Cr4 | 0.0372 (4) | 0.0355 (4) | 0.0321 (3) | −0.0075 (3) | 0.0057 (3) | −0.0012 (3) |
Cr5 | 0.0297 (4) | 0.0327 (4) | 0.0489 (5) | −0.0042 (3) | 0.0052 (3) | −0.0041 (3) |
Fe5 | 0.0297 (4) | 0.0327 (4) | 0.0489 (5) | −0.0042 (3) | 0.0052 (3) | −0.0041 (3) |
Cr6 | 0.0378 (4) | 0.0351 (4) | 0.0459 (5) | 0.0009 (3) | 0.0102 (3) | −0.0094 (3) |
Fe6 | 0.0378 (4) | 0.0351 (4) | 0.0459 (5) | 0.0009 (3) | 0.0102 (3) | −0.0094 (3) |
Cr7 | 0.0339 (4) | 0.0421 (4) | 0.0311 (3) | −0.0037 (3) | 0.0079 (3) | −0.0107 (3) |
Cr8 | 0.0352 (4) | 0.0352 (4) | 0.0301 (4) | −0.0050 (3) | 0.0093 (3) | −0.0038 (3) |
Fe8 | 0.0352 (4) | 0.0352 (4) | 0.0301 (4) | −0.0050 (3) | 0.0093 (3) | −0.0038 (3) |
F1 | 0.0337 (12) | 0.0374 (12) | 0.0256 (11) | −0.0056 (10) | 0.0061 (9) | −0.0017 (9) |
F2 | 0.0356 (12) | 0.0344 (12) | 0.0311 (12) | −0.0034 (10) | 0.0055 (10) | −0.0015 (9) |
F3 | 0.0414 (13) | 0.0353 (13) | 0.0306 (12) | −0.0058 (10) | 0.0057 (10) | −0.0023 (10) |
F4 | 0.0316 (12) | 0.0374 (13) | 0.0405 (13) | −0.0045 (10) | 0.0016 (10) | 0.0008 (10) |
F5 | 0.0388 (13) | 0.0310 (12) | 0.0448 (14) | −0.0022 (10) | 0.0073 (11) | −0.0050 (10) |
F6 | 0.0333 (12) | 0.0382 (13) | 0.0366 (12) | −0.0036 (10) | 0.0073 (10) | −0.0106 (10) |
F7 | 0.0333 (12) | 0.0393 (13) | 0.0338 (12) | −0.0031 (10) | 0.0098 (10) | −0.0061 (10) |
F8 | 0.0394 (13) | 0.0338 (12) | 0.0300 (11) | −0.0049 (10) | 0.0098 (10) | −0.0009 (9) |
O10 | 0.0348 (15) | 0.0401 (16) | 0.0386 (16) | 0.0010 (13) | 0.0115 (13) | −0.0037 (13) |
O11 | 0.0415 (16) | 0.0330 (15) | 0.0401 (16) | −0.0062 (13) | 0.0113 (13) | −0.0046 (13) |
O12 | 0.0385 (16) | 0.0341 (15) | 0.0398 (16) | −0.0009 (13) | 0.0077 (13) | −0.0059 (13) |
O13 | 0.0307 (15) | 0.0403 (16) | 0.0262 (14) | −0.0018 (12) | 0.0028 (11) | −0.0020 (12) |
O20 | 0.0395 (16) | 0.0449 (17) | 0.0304 (15) | −0.0050 (13) | 0.0124 (13) | −0.0054 (13) |
O21 | 0.067 (2) | 0.052 (2) | 0.0339 (16) | −0.0190 (17) | 0.0171 (15) | −0.0067 (14) |
O22 | 0.0317 (15) | 0.0438 (17) | 0.0333 (15) | 0.0010 (13) | 0.0034 (12) | 0.0004 (13) |
O23 | 0.0341 (15) | 0.0433 (17) | 0.0415 (17) | −0.0043 (13) | 0.0116 (13) | −0.0090 (14) |
O30 | 0.059 (2) | 0.061 (2) | 0.0367 (17) | −0.0241 (17) | 0.0190 (15) | −0.0102 (15) |
O31 | 0.0477 (18) | 0.059 (2) | 0.0442 (18) | −0.0169 (16) | 0.0196 (15) | −0.0133 (15) |
O32 | 0.058 (2) | 0.0444 (19) | 0.0362 (17) | −0.0127 (15) | −0.0050 (15) | 0.0070 (14) |
O33 | 0.061 (2) | 0.0427 (18) | 0.0328 (16) | −0.0087 (15) | 0.0025 (15) | 0.0065 (13) |
O40 | 0.0356 (16) | 0.0418 (17) | 0.0393 (16) | 0.0044 (13) | 0.0001 (13) | −0.0069 (14) |
O41 | 0.0340 (15) | 0.0418 (17) | 0.0425 (17) | 0.0027 (13) | 0.0029 (13) | −0.0075 (13) |
O42 | 0.0465 (18) | 0.0409 (18) | 0.0511 (19) | −0.0097 (14) | 0.0126 (15) | −0.0015 (15) |
O43 | 0.0403 (18) | 0.0341 (17) | 0.079 (2) | −0.0025 (14) | 0.0153 (17) | 0.0035 (16) |
O50 | 0.0458 (19) | 0.0407 (18) | 0.061 (2) | −0.0017 (15) | 0.0068 (16) | 0.0100 (15) |
O51 | 0.0463 (18) | 0.0381 (17) | 0.055 (2) | 0.0126 (14) | 0.0081 (16) | 0.0017 (15) |
O52 | 0.0443 (19) | 0.0353 (17) | 0.074 (3) | −0.0091 (14) | 0.0065 (17) | −0.0142 (17) |
O53 | 0.075 (2) | 0.0408 (19) | 0.050 (2) | −0.0056 (18) | 0.0093 (18) | −0.0139 (15) |
O60 | 0.0386 (17) | 0.055 (2) | 0.0497 (19) | 0.0017 (15) | 0.0083 (14) | −0.0219 (15) |
O61 | 0.0372 (17) | 0.067 (2) | 0.0497 (19) | −0.0027 (16) | 0.0132 (15) | −0.0253 (17) |
O62 | 0.0329 (16) | 0.056 (2) | 0.0444 (18) | −0.0017 (14) | 0.0054 (14) | −0.0097 (15) |
O63 | 0.0376 (17) | 0.057 (2) | 0.0349 (16) | −0.0052 (14) | 0.0065 (13) | −0.0073 (14) |
O70 | 0.0397 (16) | 0.0431 (17) | 0.0441 (17) | −0.0014 (14) | 0.0091 (14) | −0.0094 (14) |
O71 | 0.0321 (15) | 0.0434 (18) | 0.0405 (16) | −0.0029 (13) | 0.0080 (13) | −0.0020 (13) |
O72 | 0.0424 (18) | 0.068 (2) | 0.0406 (17) | −0.0081 (16) | 0.0192 (14) | −0.0131 (16) |
O73 | 0.055 (2) | 0.055 (2) | 0.0427 (18) | −0.0044 (16) | 0.0218 (16) | 0.0062 (15) |
O80 | 0.0427 (16) | 0.0405 (17) | 0.0354 (16) | −0.0104 (13) | 0.0102 (13) | 0.0007 (13) |
O81 | 0.0550 (19) | 0.0421 (17) | 0.0345 (16) | −0.0175 (15) | 0.0090 (14) | −0.0040 (13) |
O82 | 0.0456 (17) | 0.0422 (17) | 0.0292 (15) | −0.0031 (14) | 0.0034 (13) | −0.0018 (13) |
O83 | 0.0473 (17) | 0.0335 (15) | 0.0286 (15) | 0.0035 (13) | 0.0065 (13) | 0.0025 (12) |
C10 | 0.039 (2) | 0.032 (2) | 0.030 (2) | 0.0014 (18) | 0.0052 (18) | −0.0007 (17) |
C15 | 0.034 (2) | 0.028 (2) | 0.035 (2) | −0.0019 (17) | 0.0055 (18) | −0.0062 (17) |
C16 | 0.031 (3) | 0.043 (3) | 0.044 (4) | 0.007 (2) | −0.001 (2) | 0.004 (2) |
C17 | 0.037 (3) | 0.117 (7) | 0.079 (5) | 0.015 (4) | −0.001 (3) | 0.020 (5) |
C18 | 0.075 (5) | 0.132 (8) | 0.039 (4) | 0.040 (5) | −0.018 (3) | −0.021 (4) |
C19 | 0.084 (6) | 0.059 (5) | 0.118 (7) | 0.001 (4) | −0.015 (5) | 0.045 (5) |
C20 | 0.042 (2) | 0.053 (3) | 0.033 (2) | −0.010 (2) | 0.0109 (19) | −0.005 (2) |
C21 | 0.078 (4) | 0.061 (3) | 0.038 (3) | −0.018 (3) | 0.028 (3) | −0.011 (2) |
C22 | 0.184 (8) | 0.083 (5) | 0.071 (4) | −0.063 (5) | 0.079 (5) | −0.042 (4) |
C23 | 0.066 (4) | 0.159 (7) | 0.030 (3) | −0.006 (4) | 0.006 (3) | −0.016 (3) |
C24 | 0.073 (4) | 0.068 (4) | 0.053 (3) | 0.000 (3) | 0.036 (3) | 0.003 (3) |
C25 | 0.033 (2) | 0.044 (3) | 0.036 (2) | 0.0036 (19) | 0.0090 (18) | −0.0123 (19) |
C26 | 0.035 (2) | 0.058 (3) | 0.055 (3) | 0.009 (2) | 0.001 (2) | −0.009 (2) |
C27 | 0.042 (3) | 0.081 (4) | 0.124 (6) | 0.012 (3) | 0.024 (3) | 0.012 (4) |
C28 | 0.093 (5) | 0.128 (6) | 0.068 (4) | 0.043 (5) | −0.040 (4) | −0.046 (4) |
C29 | 0.051 (3) | 0.085 (4) | 0.076 (4) | 0.015 (3) | 0.002 (3) | 0.025 (3) |
C30 | 0.054 (3) | 0.052 (3) | 0.036 (2) | −0.010 (2) | 0.017 (2) | 0.001 (2) |
C31 | 0.061 (3) | 0.073 (4) | 0.048 (3) | −0.021 (3) | 0.028 (3) | −0.007 (3) |
C32 | 0.080 (4) | 0.058 (3) | 0.053 (3) | −0.015 (3) | 0.039 (3) | −0.011 (2) |
C33 | 0.058 (4) | 0.208 (10) | 0.104 (6) | 0.031 (5) | 0.042 (4) | 0.063 (6) |
C34 | 0.119 (6) | 0.161 (8) | 0.097 (5) | −0.096 (6) | 0.078 (5) | −0.066 (5) |
C35 | 0.058 (3) | 0.048 (3) | 0.039 (3) | −0.009 (2) | 0.003 (2) | 0.012 (2) |
C37 | 0.073 (5) | 0.113 (7) | 0.063 (5) | −0.010 (5) | 0.008 (4) | 0.051 (5) |
C38 | 0.152 (10) | 0.064 (6) | 0.100 (8) | 0.046 (6) | −0.023 (7) | 0.005 (5) |
C39 | 0.042 (4) | 0.110 (7) | 0.066 (5) | 0.007 (4) | −0.003 (4) | 0.046 (5) |
C40 | 0.041 (3) | 0.036 (3) | 0.055 (3) | −0.006 (2) | 0.003 (2) | 0.008 (2) |
C41 | 0.056 (4) | 0.035 (3) | 0.099 (5) | −0.009 (3) | 0.026 (3) | 0.011 (3) |
C42 | 0.136 (8) | 0.079 (6) | 0.112 (7) | −0.014 (5) | 0.054 (6) | 0.027 (5) |
C43 | 0.170 (10) | 0.029 (3) | 0.220 (12) | −0.027 (4) | 0.129 (9) | −0.011 (5) |
C44 | 0.067 (5) | 0.061 (5) | 0.168 (9) | −0.036 (4) | 0.026 (5) | −0.010 (5) |
C45 | 0.036 (2) | 0.035 (2) | 0.041 (2) | 0.0014 (18) | 0.0036 (19) | 0.0021 (19) |
C46 | 0.043 (3) | 0.075 (4) | 0.060 (3) | 0.020 (3) | −0.012 (2) | −0.023 (3) |
C47 | 0.041 (4) | 0.181 (11) | 0.125 (7) | 0.010 (5) | 0.003 (4) | −0.039 (7) |
C48 | 0.137 (7) | 0.071 (5) | 0.079 (5) | 0.045 (5) | −0.040 (5) | −0.009 (4) |
C49 | 0.069 (5) | 0.096 (6) | 0.078 (5) | 0.022 (4) | −0.040 (4) | −0.039 (4) |
C50 | 0.046 (3) | 0.039 (3) | 0.059 (3) | 0.007 (2) | −0.002 (2) | −0.015 (2) |
C51 | 0.068 (4) | 0.048 (3) | 0.090 (4) | −0.002 (3) | 0.009 (3) | −0.035 (3) |
C55 | 0.034 (2) | 0.025 (2) | 0.078 (4) | −0.0026 (18) | 0.008 (2) | −0.001 (2) |
C56 | 0.056 (3) | 0.069 (4) | 0.114 (5) | 0.017 (3) | 0.013 (3) | 0.052 (4) |
C58 | 0.047 (3) | 0.096 (5) | 0.107 (5) | −0.003 (3) | −0.011 (3) | 0.007 (4) |
C59 | 0.097 (6) | 0.066 (5) | 0.329 (16) | 0.055 (5) | −0.036 (8) | −0.042 (7) |
C60 | 0.037 (2) | 0.057 (3) | 0.038 (2) | 0.005 (2) | 0.0086 (19) | −0.012 (2) |
C61 | 0.049 (3) | 0.075 (4) | 0.050 (3) | 0.014 (3) | 0.015 (2) | −0.021 (3) |
C62 | 0.052 (3) | 0.102 (5) | 0.081 (4) | 0.026 (3) | 0.021 (3) | −0.008 (4) |
C63 | 0.088 (5) | 0.079 (4) | 0.091 (5) | 0.013 (4) | 0.037 (4) | −0.036 (4) |
C64 | 0.074 (4) | 0.115 (5) | 0.055 (3) | 0.010 (4) | 0.032 (3) | −0.019 (3) |
C65 | 0.041 (3) | 0.046 (3) | 0.037 (2) | 0.002 (2) | 0.009 (2) | −0.012 (2) |
C66 | 0.047 (3) | 0.072 (4) | 0.059 (3) | 0.008 (3) | −0.002 (2) | 0.000 (3) |
C67 | 0.059 (4) | 0.133 (8) | 0.191 (10) | −0.012 (5) | −0.047 (5) | 0.073 (7) |
C68 | 0.238 (13) | 0.330 (17) | 0.030 (4) | 0.178 (13) | 0.012 (5) | 0.019 (6) |
C69 | 0.092 (6) | 0.071 (5) | 0.192 (10) | 0.004 (4) | −0.006 (6) | 0.047 (6) |
C70 | 0.041 (3) | 0.074 (4) | 0.034 (2) | −0.014 (2) | 0.010 (2) | −0.003 (2) |
C71 | 0.084 (4) | 0.128 (6) | 0.048 (3) | −0.029 (4) | 0.028 (3) | 0.000 (4) |
C75 | 0.034 (2) | 0.052 (3) | 0.034 (2) | −0.002 (2) | 0.0130 (18) | −0.003 (2) |
C76 | 0.038 (2) | 0.051 (3) | 0.055 (3) | 0.003 (2) | −0.002 (2) | 0.001 (2) |
C77 | 0.103 (5) | 0.101 (5) | 0.050 (3) | 0.031 (4) | −0.017 (3) | −0.011 (3) |
C78 | 0.047 (3) | 0.064 (4) | 0.081 (4) | 0.006 (3) | −0.001 (3) | 0.004 (3) |
C79 | 0.036 (3) | 0.075 (4) | 0.144 (7) | 0.003 (3) | 0.013 (3) | 0.027 (4) |
C80 | 0.045 (2) | 0.029 (2) | 0.039 (2) | −0.0043 (18) | 0.008 (2) | 0.0033 (18) |
C81 | 0.051 (3) | 0.042 (3) | 0.060 (3) | −0.015 (2) | 0.010 (2) | −0.003 (2) |
C82 | 0.054 (4) | 0.121 (6) | 0.080 (4) | −0.028 (4) | −0.005 (3) | −0.004 (4) |
C83 | 0.079 (4) | 0.107 (6) | 0.104 (5) | −0.052 (4) | 0.043 (4) | −0.023 (4) |
C84 | 0.102 (5) | 0.042 (3) | 0.172 (8) | −0.024 (3) | 0.045 (5) | −0.002 (4) |
C85 | 0.041 (2) | 0.032 (2) | 0.037 (2) | −0.0029 (18) | 0.0092 (19) | 0.0046 (18) |
C86 | 0.065 (4) | 0.049 (3) | 0.038 (4) | 0.011 (3) | −0.005 (3) | 0.013 (3) |
C87 | 0.081 (6) | 0.117 (7) | 0.041 (4) | 0.047 (5) | −0.004 (4) | 0.008 (4) |
C88 | 0.219 (15) | 0.048 (6) | 0.202 (14) | −0.037 (7) | −0.133 (12) | 0.056 (7) |
C89 | 0.102 (8) | 0.177 (12) | 0.081 (6) | 0.093 (8) | 0.020 (6) | 0.020 (7) |
C86A | 0.065 (4) | 0.049 (3) | 0.038 (4) | 0.011 (3) | −0.005 (3) | 0.013 (3) |
Geometric parameters (Å, º) top
Cr1—O81 | 1.961 (3) | C11A—C14A | 1.522 (3) |
Cr1—F8 | 1.961 (2) | C11A—C12A | 1.522 (3) |
Cr1—F1 | 1.968 (2) | C11A—C13A | 1.525 (3) |
Cr1—O10 | 1.986 (3) | C15—C16A | 1.48 (2) |
Cr1—O11 | 1.987 (3) | C15—C16 | 1.527 (6) |
Cr1—O83 | 1.992 (3) | C16—C19 | 1.520 (3) |
Cr2—F1 | 1.916 (2) | C16—C18 | 1.520 (3) |
Cr2—F2 | 1.933 (2) | C16—C17 | 1.520 (3) |
Cr2—O12 | 1.938 (3) | C16A—C18A | 1.522 (3) |
Cr2—O20 | 1.953 (3) | C16A—C19A | 1.522 (3) |
Cr2—O22 | 1.960 (3) | C16A—C17A | 1.522 (3) |
Cr2—O13 | 1.965 (3) | C20—C21 | 1.521 (6) |
Cr3—F3 | 1.931 (2) | C21—C23 | 1.519 (3) |
Cr3—F2 | 1.933 (2) | C21—C24 | 1.519 (3) |
Cr3—O30 | 1.954 (3) | C21—C22 | 1.521 (3) |
Cr3—O32 | 1.957 (3) | C25—C26 | 1.530 (6) |
Cr3—O21 | 1.957 (3) | C26—C29 | 1.518 (3) |
Cr3—O23 | 1.972 (3) | C26—C28 | 1.519 (3) |
Cr4—F4 | 1.927 (3) | C26—C27 | 1.524 (3) |
Cr4—F3 | 1.931 (2) | C30—C31 | 1.515 (6) |
Cr4—O40 | 1.946 (3) | C31—C34 | 1.516 (3) |
Cr4—O31 | 1.952 (3) | C31—C32 | 1.519 (3) |
Cr4—O42 | 1.956 (3) | C31—C33 | 1.519 (3) |
Cr4—O33 | 1.966 (3) | C35—C36 | 1.498 (7) |
Cr5—F5 | 1.949 (2) | C35—C36A | 1.717 (18) |
Cr5—F4 | 1.962 (2) | C36—C39 | 1.520 (3) |
Cr5—O43 | 1.966 (3) | C36—C38 | 1.522 (3) |
Cr5—O52 | 1.971 (4) | C36—C37 | 1.523 (3) |
Cr5—O50 | 1.974 (3) | C36A—C37A | 1.522 (3) |
Cr5—O41 | 2.004 (3) | C36A—C39A | 1.522 (3) |
Cr6—O53 | 1.948 (3) | C36A—C38A | 1.522 (3) |
Cr6—F5 | 1.962 (3) | C40—C41 | 1.518 (6) |
Cr6—F6 | 1.965 (2) | C41—C43 | 1.515 (3) |
Cr6—O60 | 1.981 (3) | C41—C44 | 1.517 (3) |
Cr6—O51 | 1.983 (3) | C41—C42A | 1.522 (3) |
Cr6—O62 | 1.986 (3) | C41—C44A | 1.522 (3) |
Cr7—F6 | 1.937 (2) | C41—C43A | 1.523 (3) |
Cr7—O61 | 1.952 (3) | C41—C42 | 1.527 (3) |
Cr7—F7 | 1.953 (2) | C45—C46 | 1.509 (6) |
Cr7—O72 | 1.967 (3) | C46—C49 | 1.519 (3) |
Cr7—O63 | 1.976 (3) | C46—C48 | 1.519 (3) |
Cr7—O70 | 1.980 (3) | C46—C49A | 1.522 (3) |
Cr8—F7 | 1.937 (2) | C46—C47A | 1.522 (3) |
Cr8—F8 | 1.939 (2) | C46—C48A | 1.522 (3) |
Cr8—O73 | 1.948 (3) | C46—C47 | 1.524 (3) |
Cr8—O80 | 1.960 (3) | C50—C51 | 1.520 (6) |
Cr8—O71 | 1.966 (3) | C51—C54A | 1.517 (2) |
Cr8—O82 | 1.967 (3) | C51—C54B | 1.520 (2) |
F1—N1 | 2.894 (13) | C51—C53 | 1.520 (2) |
F1—N1B | 3.712 (17) | C51—C53A | 1.521 (2) |
F1—N1A | 3.861 (17) | C51—C52C | 1.521 (2) |
F2—N1 | 3.319 (12) | C51—C52B | 1.521 (2) |
F2—N1A | 3.641 (18) | C51—C54 | 1.521 (2) |
F2—N1B | 3.901 (16) | C51—C52A | 1.522 (2) |
F3—N1A | 3.16 (2) | C51—C53B | 1.524 (2) |
F3—N1 | 3.671 (11) | C51—C54C | 1.524 (2) |
F3—N1B | 3.698 (18) | C51—C52 | 1.524 (2) |
F4—N1A | 2.79 (2) | C55—C56 | 1.534 (6) |
F4—N1B | 3.35 (2) | C56—C57 | 1.516 (3) |
F4—N1 | 3.852 (12) | C56—C59 | 1.520 (3) |
F5—N1A | 2.781 (16) | C56—C58 | 1.526 (3) |
F5—N1B | 2.948 (18) | C60—C61 | 1.514 (6) |
F5—N1 | 3.784 (13) | C61—C63 | 1.518 (3) |
F6—N1B | 2.776 (16) | C61—C64 | 1.520 (3) |
F6—N1A | 3.11 (2) | C61—C62 | 1.522 (3) |
F6—N1 | 3.415 (13) | C65—C66 | 1.512 (6) |
F7—N1B | 2.956 (19) | C66—C68 | 1.513 (3) |
F7—N1 | 3.015 (11) | C66—C67 | 1.519 (3) |
F7—N1A | 3.55 (2) | C66—C69 | 1.522 (3) |
F8—N1 | 2.784 (11) | C70—C71 | 1.515 (6) |
F8—N1B | 3.40 (2) | C71—C72A | 1.512 (3) |
O10—C15 | 1.259 (5) | C71—C73 | 1.516 (3) |
O11—C10 | 1.266 (5) | C71—C74 | 1.518 (3) |
O12—C10 | 1.259 (5) | C71—C73A | 1.526 (3) |
O13—C15 | 1.261 (5) | C71—C74A | 1.534 (3) |
O20—C20 | 1.252 (5) | C71—C72 | 1.537 (3) |
O21—C20 | 1.262 (5) | C75—C76 | 1.519 (6) |
O22—C25 | 1.254 (5) | C76—C78 | 1.517 (3) |
O23—C25 | 1.252 (5) | C76—C77 | 1.520 (3) |
O30—C30 | 1.276 (5) | C76—C79 | 1.522 (3) |
O31—C30 | 1.255 (5) | C80—C81 | 1.512 (6) |
O32—C35 | 1.254 (6) | C81—C83 | 1.518 (3) |
O33—C35 | 1.270 (6) | C81—C84 | 1.519 (3) |
O40—C45 | 1.266 (5) | C81—C82 | 1.520 (3) |
O41—C45 | 1.254 (5) | C85—C86 | 1.501 (8) |
O42—C40 | 1.258 (6) | C85—C86A | 1.69 (5) |
O43—C40 | 1.261 (6) | C86—C87 | 1.523 (3) |
O50—C55 | 1.270 (6) | C86—C88 | 1.523 (3) |
O51—C55 | 1.247 (6) | C86—C89 | 1.529 (3) |
O52—C50 | 1.273 (7) | C86A—C88A | 1.44 (5) |
O53—C50 | 1.249 (7) | C86A—C87A | 1.44 (5) |
O60—C60 | 1.261 (5) | C86A—C89A | 1.52 (5) |
O61—C60 | 1.261 (5) | C4—C3 | 1.454 (9) |
O62—C65 | 1.251 (6) | C3—N1 | 1.435 (8) |
O63—C65 | 1.266 (5) | N1—C1 | 1.435 (8) |
O70—C75 | 1.257 (5) | C1—C2 | 1.453 (10) |
O71—C75 | 1.264 (5) | C4A—C3A | 1.453 (10) |
O72—C70 | 1.267 (6) | C3A—N1A | 1.435 (8) |
O73—C70 | 1.257 (6) | N1A—C1A | 1.435 (8) |
O80—C80 | 1.269 (5) | C1A—C2A | 1.453 (10) |
O81—C80 | 1.257 (5) | C4B—C3B | 1.454 (9) |
O82—C85 | 1.258 (5) | C3B—N1B | 1.435 (8) |
O83—C85 | 1.262 (5) | N1B—C1B | 1.435 (8) |
C10—C11 | 1.509 (7) | C1B—C2B | 1.454 (10) |
C10—C11A | 1.556 (11) | O99—O99i | 1.415 (13) |
C11—C13 | 1.518 (3) | O99—C99 | 1.451 (14) |
C11—C14 | 1.521 (3) | C99—O98 | 1.146 (19) |
C11—C12 | 1.522 (3) | C99—C98 | 1.35 (2) |
| | | |
O81—Cr1—F8 | 89.99 (11) | C40—C41—C44A | 112 (3) |
O81—Cr1—F1 | 175.74 (12) | C42A—C41—C44A | 109.5 (3) |
F8—Cr1—F1 | 85.91 (9) | C40—C41—C43A | 95 (2) |
O81—Cr1—O10 | 90.06 (12) | C42A—C41—C43A | 109.4 (3) |
F8—Cr1—O10 | 91.26 (11) | C44A—C41—C43A | 109.4 (3) |
F1—Cr1—O10 | 88.86 (11) | C43—C41—C42 | 109.6 (3) |
O81—Cr1—O11 | 91.26 (13) | C44—C41—C42 | 109.2 (3) |
F8—Cr1—O11 | 178.10 (12) | C40—C41—C42 | 107.7 (4) |
F1—Cr1—O11 | 92.86 (11) | O41—C45—O40 | 126.1 (4) |
O10—Cr1—O11 | 90.16 (12) | O41—C45—C46 | 118.8 (4) |
O81—Cr1—O83 | 92.02 (13) | O40—C45—C46 | 115.1 (4) |
F8—Cr1—O83 | 91.37 (10) | C45—C46—C49 | 111.3 (4) |
F1—Cr1—O83 | 89.25 (11) | C45—C46—C48 | 107.6 (4) |
O10—Cr1—O83 | 176.65 (12) | C49—C46—C48 | 110.0 (3) |
O11—Cr1—O83 | 87.16 (12) | C45—C46—C49A | 113 (2) |
F1—Cr2—F2 | 89.20 (10) | C45—C46—C47A | 113 (2) |
F1—Cr2—O12 | 91.80 (11) | C49A—C46—C47A | 109.6 (3) |
F2—Cr2—O12 | 178.46 (12) | C45—C46—C48A | 102.0 (19) |
F1—Cr2—O20 | 178.53 (11) | C49A—C46—C48A | 109.5 (3) |
F2—Cr2—O20 | 92.23 (11) | C47A—C46—C48A | 109.5 (3) |
O12—Cr2—O20 | 86.78 (12) | C45—C46—C47 | 108.7 (4) |
F1—Cr2—O22 | 88.48 (11) | C49—C46—C47 | 109.6 (3) |
F2—Cr2—O22 | 89.79 (11) | C48—C46—C47 | 109.6 (3) |
O12—Cr2—O22 | 89.07 (12) | O53—C50—O52 | 126.0 (4) |
O20—Cr2—O22 | 91.85 (12) | O53—C50—C51 | 116.7 (5) |
F1—Cr2—O13 | 92.35 (10) | O52—C50—C51 | 117.3 (5) |
F2—Cr2—O13 | 89.37 (11) | C54A—C51—C50 | 107.9 (5) |
O12—Cr2—O13 | 91.75 (12) | C54B—C51—C50 | 108.1 (6) |
O20—Cr2—O13 | 87.34 (12) | C50—C51—C53 | 108.8 (6) |
O22—Cr2—O13 | 178.82 (13) | C54A—C51—C53A | 109.9 (2) |
F3—Cr3—F2 | 87.49 (10) | C50—C51—C53A | 111.5 (6) |
F3—Cr3—O30 | 93.14 (11) | C50—C51—C52C | 108.2 (5) |
F2—Cr3—O30 | 178.50 (13) | C54B—C51—C52B | 109.9 (2) |
F3—Cr3—O32 | 89.58 (12) | C50—C51—C52B | 108.3 (6) |
F2—Cr3—O32 | 89.07 (12) | C50—C51—C54 | 109.5 (6) |
O30—Cr3—O32 | 92.30 (15) | C53—C51—C54 | 109.8 (2) |
F3—Cr3—O21 | 178.35 (12) | C54A—C51—C52A | 110.1 (2) |
F2—Cr3—O21 | 90.88 (12) | C50—C51—C52A | 107.7 (6) |
O30—Cr3—O21 | 88.49 (13) | C53A—C51—C52A | 109.6 (2) |
O32—Cr3—O21 | 90.16 (14) | C54B—C51—C53B | 109.6 (2) |
F3—Cr3—O23 | 88.24 (11) | C50—C51—C53B | 111.5 (6) |
F2—Cr3—O23 | 91.66 (11) | C52B—C51—C53B | 109.3 (2) |
O30—Cr3—O23 | 87.00 (14) | C50—C51—C54C | 110.8 (5) |
O32—Cr3—O23 | 177.67 (13) | C52C—C51—C54C | 109.4 (2) |
O21—Cr3—O23 | 92.04 (13) | C50—C51—C52 | 109.9 (6) |
F4—Cr4—F3 | 89.01 (10) | C53—C51—C52 | 109.5 (2) |
F4—Cr4—O40 | 90.76 (12) | C54—C51—C52 | 109.3 (2) |
F3—Cr4—O40 | 89.87 (11) | O51—C55—O50 | 126.4 (4) |
F4—Cr4—O31 | 178.45 (13) | O51—C55—C56 | 115.5 (4) |
F3—Cr4—O31 | 90.55 (12) | O50—C55—C56 | 118.1 (5) |
O40—Cr4—O31 | 87.76 (14) | C57—C56—C59 | 110.2 (3) |
F4—Cr4—O42 | 93.28 (12) | C57—C56—C58 | 109.5 (3) |
F3—Cr4—O42 | 177.71 (13) | C59—C56—C58 | 109.3 (3) |
O40—Cr4—O42 | 90.27 (13) | C57—C56—C55 | 112.1 (6) |
O31—Cr4—O42 | 87.17 (14) | C59—C56—C55 | 107.8 (4) |
F4—Cr4—O33 | 89.19 (13) | C58—C56—C55 | 108.0 (4) |
F3—Cr4—O33 | 90.97 (11) | O60—C60—O61 | 125.1 (4) |
O40—Cr4—O33 | 179.15 (14) | O60—C60—C61 | 118.8 (4) |
O31—Cr4—O33 | 92.30 (14) | O61—C60—C61 | 116.1 (4) |
O42—Cr4—O33 | 88.89 (13) | C60—C61—C63 | 110.7 (4) |
F5—Cr5—F4 | 87.12 (10) | C60—C61—C64 | 108.3 (4) |
F5—Cr5—O43 | 178.00 (13) | C63—C61—C64 | 110.1 (2) |
F4—Cr5—O43 | 91.06 (13) | C60—C61—C62 | 107.8 (3) |
F5—Cr5—O52 | 92.62 (13) | C63—C61—C62 | 110.0 (3) |
F4—Cr5—O52 | 178.46 (13) | C64—C61—C62 | 109.8 (2) |
O43—Cr5—O52 | 89.17 (15) | O62—C65—O63 | 125.3 (4) |
F5—Cr5—O50 | 90.57 (12) | O62—C65—C66 | 118.5 (4) |
F4—Cr5—O50 | 88.26 (13) | O63—C65—C66 | 116.1 (4) |
O43—Cr5—O50 | 90.21 (13) | C65—C66—C68 | 107.2 (4) |
O52—Cr5—O50 | 93.26 (14) | C65—C66—C67 | 110.4 (4) |
F5—Cr5—O41 | 90.56 (12) | C68—C66—C67 | 110.5 (3) |
F4—Cr5—O41 | 91.38 (11) | C65—C66—C69 | 109.2 (4) |
O43—Cr5—O41 | 88.65 (13) | C68—C66—C69 | 110.0 (3) |
O52—Cr5—O41 | 87.11 (13) | C67—C66—C69 | 109.5 (3) |
O50—Cr5—O41 | 178.80 (15) | O73—C70—O72 | 125.8 (4) |
O53—Cr6—F5 | 90.92 (13) | O73—C70—C71 | 116.4 (5) |
O53—Cr6—F6 | 178.03 (13) | O72—C70—C71 | 117.8 (5) |
F5—Cr6—F6 | 87.56 (10) | C72A—C71—C70 | 120.0 (7) |
O53—Cr6—O60 | 89.43 (14) | C70—C71—C73 | 115.4 (6) |
F5—Cr6—O60 | 177.84 (13) | C70—C71—C74 | 111.0 (6) |
F6—Cr6—O60 | 92.14 (11) | C73—C71—C74 | 110.6 (3) |
O53—Cr6—O51 | 93.14 (14) | C72A—C71—C73A | 110.0 (3) |
F5—Cr6—O51 | 91.32 (12) | C70—C71—C73A | 108.4 (7) |
F6—Cr6—O51 | 88.15 (12) | C72A—C71—C74A | 109.4 (3) |
O60—Cr6—O51 | 86.53 (14) | C70—C71—C74A | 100.0 (7) |
O53—Cr6—O62 | 89.08 (14) | C73A—C71—C74A | 108.2 (3) |
F5—Cr6—O62 | 89.97 (12) | C70—C71—C72 | 101.9 (6) |
F6—Cr6—O62 | 89.66 (11) | C73—C71—C72 | 108.8 (3) |
O60—Cr6—O62 | 92.17 (14) | C74—C71—C72 | 108.6 (3) |
O51—Cr6—O62 | 177.41 (14) | O70—C75—O71 | 126.0 (4) |
F6—Cr7—O61 | 91.16 (13) | O70—C75—C76 | 118.8 (4) |
F6—Cr7—F7 | 86.45 (10) | O71—C75—C76 | 115.2 (4) |
O61—Cr7—F7 | 176.77 (13) | C78—C76—C75 | 111.6 (3) |
F6—Cr7—O72 | 178.56 (13) | C78—C76—C77 | 110.1 (2) |
O61—Cr7—O72 | 89.57 (14) | C75—C76—C77 | 108.1 (3) |
F7—Cr7—O72 | 92.87 (12) | C78—C76—C79 | 109.9 (2) |
F6—Cr7—O63 | 92.14 (12) | C75—C76—C79 | 107.3 (3) |
O61—Cr7—O63 | 93.17 (13) | C77—C76—C79 | 109.8 (2) |
F7—Cr7—O63 | 89.10 (11) | O81—C80—O80 | 125.3 (4) |
O72—Cr7—O63 | 86.57 (13) | O81—C80—C81 | 117.5 (4) |
F6—Cr7—O70 | 89.53 (12) | O80—C80—C81 | 117.1 (4) |
O61—Cr7—O70 | 88.13 (13) | C80—C81—C83 | 111.1 (4) |
F7—Cr7—O70 | 89.67 (11) | C80—C81—C84 | 106.2 (4) |
O72—Cr7—O70 | 91.74 (13) | C83—C81—C84 | 110.2 (3) |
O63—Cr7—O70 | 177.86 (14) | C80—C81—C82 | 109.4 (4) |
F7—Cr8—F8 | 88.21 (10) | C83—C81—C82 | 110.0 (2) |
F7—Cr8—O73 | 90.67 (12) | C84—C81—C82 | 109.9 (3) |
F8—Cr8—O73 | 178.74 (13) | O82—C85—O83 | 125.6 (4) |
F7—Cr8—O80 | 178.14 (12) | O82—C85—C86 | 118.8 (4) |
F8—Cr8—O80 | 92.71 (11) | O83—C85—C86 | 115.6 (4) |
O73—Cr8—O80 | 88.43 (13) | O82—C85—C86A | 116.2 (14) |
F7—Cr8—O71 | 91.84 (11) | O83—C85—C86A | 118.2 (14) |
F8—Cr8—O71 | 88.62 (11) | C85—C86—C87 | 113.1 (5) |
O73—Cr8—O71 | 91.98 (13) | C85—C86—C88 | 107.7 (5) |
O80—Cr8—O71 | 86.57 (12) | C87—C86—C88 | 109.5 (3) |
F7—Cr8—O82 | 90.22 (11) | C85—C86—C89 | 108.9 (5) |
F8—Cr8—O82 | 90.40 (11) | C87—C86—C89 | 108.7 (3) |
O73—Cr8—O82 | 89.05 (13) | C88—C86—C89 | 108.9 (3) |
O80—Cr8—O82 | 91.38 (13) | C88A—C86A—C87A | 119 (3) |
O71—Cr8—O82 | 177.69 (12) | C88A—C86A—C89A | 114 (3) |
Cr2—F1—Cr1 | 122.39 (11) | C87A—C86A—C89A | 114 (3) |
Cr2—F1—N1 | 118.1 (2) | C88A—C86A—C85 | 92 (3) |
Cr1—F1—N1 | 106.4 (2) | C87A—C86A—C85 | 107 (3) |
Cr2—F2—Cr3 | 122.77 (12) | C89A—C86A—C85 | 106 (3) |
Cr2—F2—N1 | 101.3 (2) | N1—C3—C4 | 118.8 (14) |
Cr3—F2—N1 | 120.9 (2) | C1—N1—C3 | 123.8 (13) |
Cr4—F3—Cr3 | 123.56 (12) | C1—N1—F8 | 109.8 (9) |
Cr4—F3—N1 | 117.7 (2) | C3—N1—F8 | 125.7 (9) |
Cr3—F3—N1 | 106.9 (2) | C1—N1—F1 | 117.1 (12) |
Cr4—F4—Cr5 | 122.42 (12) | C3—N1—F1 | 101.4 (10) |
Cr4—F4—N1 | 110.7 (2) | F8—N1—F1 | 56.2 (2) |
Cr5—F4—N1 | 113.7 (2) | C1—N1—F7 | 115.4 (12) |
Cr5—F5—Cr6 | 121.83 (12) | C3—N1—F7 | 91.8 (11) |
Cr5—F5—N1 | 116.73 (18) | F8—N1—F7 | 55.3 (2) |
Cr6—F5—N1 | 106.51 (19) | F1—N1—F7 | 102.9 (3) |
Cr7—F6—Cr6 | 121.80 (12) | C1—N1—F2 | 79.3 (12) |
Cr7—F6—N1 | 103.9 (2) | C3—N1—F2 | 97.8 (11) |
Cr6—F6—N1 | 120.8 (2) | F8—N1—F2 | 99.8 (4) |
Cr8—F7—Cr7 | 122.03 (12) | F1—N1—F2 | 51.0 (2) |
Cr8—F7—N1 | 103.3 (2) | F7—N1—F2 | 153.5 (4) |
Cr7—F7—N1 | 118.9 (2) | C1—N1—F6 | 78.5 (12) |
Cr8—F8—Cr1 | 122.12 (11) | C3—N1—F6 | 87.2 (11) |
Cr8—F8—N1 | 111.8 (3) | F8—N1—F6 | 96.0 (3) |
Cr1—F8—N1 | 110.7 (3) | F1—N1—F6 | 150.8 (4) |
C15—O10—Cr1 | 128.9 (3) | F7—N1—F6 | 48.47 (19) |
C10—O11—Cr1 | 133.7 (3) | F2—N1—F6 | 156.1 (3) |
C10—O12—Cr2 | 129.7 (3) | C1—N1—F3 | 75.7 (10) |
C15—O13—Cr2 | 134.9 (3) | C3—N1—F3 | 65.5 (10) |
C20—O20—Cr2 | 135.3 (3) | F8—N1—F3 | 143.6 (4) |
C20—O21—Cr3 | 129.1 (3) | F1—N1—F3 | 88.6 (3) |
C25—O22—Cr2 | 129.9 (3) | F7—N1—F3 | 156.4 (4) |
C25—O23—Cr3 | 133.9 (3) | F2—N1—F3 | 44.59 (15) |
C30—O30—Cr3 | 134.1 (3) | F6—N1—F3 | 120.1 (3) |
C30—O31—Cr4 | 132.1 (3) | C1—N1—F5 | 75.5 (10) |
C35—O32—Cr3 | 130.2 (3) | C3—N1—F5 | 57.9 (9) |
C35—O33—Cr4 | 134.5 (3) | F8—N1—F5 | 139.1 (4) |
C45—O40—Cr4 | 126.6 (3) | F1—N1—F5 | 158.4 (3) |
C45—O41—Cr5 | 135.2 (3) | F7—N1—F5 | 85.2 (3) |
C40—O42—Cr4 | 135.6 (3) | F2—N1—F5 | 120.8 (3) |
C40—O43—Cr5 | 128.3 (3) | F6—N1—F5 | 43.98 (16) |
C55—O50—Cr5 | 129.0 (3) | F3—N1—F5 | 77.3 (2) |
C55—O51—Cr6 | 135.2 (3) | C1—N1—F4 | 54.4 (8) |
C50—O52—Cr5 | 133.9 (3) | C3—N1—F4 | 69.6 (8) |
C50—O53—Cr6 | 130.9 (3) | F8—N1—F4 | 164.1 (3) |
C60—O60—Cr6 | 133.6 (3) | F1—N1—F4 | 130.0 (4) |
C60—O61—Cr7 | 130.4 (3) | F7—N1—F4 | 125.8 (4) |
C65—O62—Cr6 | 129.7 (3) | F2—N1—F4 | 80.7 (2) |
C65—O63—Cr7 | 135.2 (3) | F6—N1—F4 | 79.2 (3) |
C75—O70—Cr7 | 128.1 (3) | F3—N1—F4 | 42.05 (13) |
C75—O71—Cr8 | 134.9 (3) | F5—N1—F4 | 41.31 (14) |
C70—O72—Cr7 | 133.2 (3) | N1—C1—C2 | 118.6 (14) |
C70—O73—Cr8 | 129.7 (3) | N1A—C3A—C4A | 116 (2) |
C80—O80—Cr8 | 133.5 (3) | C1A—N1A—C3A | 123.2 (18) |
C80—O81—Cr1 | 129.7 (3) | C1A—N1A—F4 | 103.6 (16) |
C85—O82—Cr8 | 128.3 (3) | C3A—N1A—F4 | 122 (2) |
C85—O83—Cr1 | 135.4 (3) | C1A—N1A—F5 | 126.6 (16) |
O12—C10—O11 | 125.7 (4) | C3A—N1A—F5 | 106.9 (13) |
O12—C10—C11 | 114.3 (4) | F4—N1A—F5 | 57.8 (4) |
O11—C10—C11 | 119.6 (4) | C1A—N1A—F6 | 90 (2) |
O12—C10—C11A | 118.5 (5) | C3A—N1A—F6 | 108 (2) |
O11—C10—C11A | 115.3 (5) | F4—N1A—F6 | 103.5 (5) |
C10—C11—C13 | 108.0 (5) | F5—N1A—F6 | 54.5 (3) |
C10—C11—C14 | 111.8 (5) | C1A—N1A—F3 | 100 (2) |
C13—C11—C14 | 110.0 (3) | C3A—N1A—F3 | 84 (2) |
C10—C11—C12 | 107.7 (5) | F4—N1A—F3 | 53.6 (4) |
C13—C11—C12 | 109.8 (3) | F5—N1A—F3 | 103.1 (6) |
C14—C11—C12 | 109.4 (3) | F6—N1A—F3 | 156.5 (6) |
C14A—C11A—C12A | 109.7 (3) | C1A—N1A—F7 | 85.0 (19) |
C14A—C11A—C13A | 109.4 (3) | C3A—N1A—F7 | 73 (2) |
C12A—C11A—C13A | 109.2 (3) | F4—N1A—F7 | 149.5 (6) |
C14A—C11A—C10 | 109.7 (8) | F5—N1A—F7 | 93.4 (5) |
C12A—C11A—C10 | 110.7 (8) | F6—N1A—F7 | 46.6 (3) |
C13A—C11A—C10 | 108.1 (8) | F3—N1A—F7 | 154.7 (5) |
O10—C15—O13 | 125.8 (4) | C1A—N1A—F2 | 65.8 (18) |
O10—C15—C16A | 118.2 (9) | C3A—N1A—F2 | 79.3 (16) |
O13—C15—C16A | 115.5 (9) | F4—N1A—F2 | 91.9 (6) |
O10—C15—C16 | 117.4 (4) | F5—N1A—F2 | 148.1 (8) |
O13—C15—C16 | 116.7 (4) | F6—N1A—F2 | 154.4 (6) |
C19—C16—C18 | 109.9 (3) | F3—N1A—F2 | 45.6 (3) |
C19—C16—C17 | 110.0 (3) | F7—N1A—F2 | 118.0 (5) |
C18—C16—C17 | 109.8 (3) | C1A—N1A—F1 | 68.5 (12) |
C19—C16—C15 | 107.5 (4) | C3A—N1A—F1 | 55.8 (11) |
C18—C16—C15 | 108.1 (4) | F4—N1A—F1 | 133.4 (7) |
C17—C16—C15 | 111.6 (4) | F5—N1A—F1 | 161.9 (6) |
C15—C16A—C18A | 112.2 (16) | F6—N1A—F1 | 121.8 (6) |
C15—C16A—C19A | 105.7 (17) | F3—N1A—F1 | 81.7 (4) |
C18A—C16A—C19A | 109.5 (3) | F7—N1A—F1 | 77.0 (4) |
C15—C16A—C17A | 110.3 (17) | F2—N1A—F1 | 42.09 (19) |
C18A—C16A—C17A | 109.5 (3) | N1A—C1A—C2A | 121 (2) |
C19A—C16A—C17A | 109.5 (3) | N1B—C3B—C4B | 116.9 (19) |
O20—C20—O21 | 125.5 (4) | C1B—N1B—C3B | 120.5 (16) |
O20—C20—C21 | 117.9 (4) | C1B—N1B—F6 | 110.8 (11) |
O21—C20—C21 | 116.6 (4) | C3B—N1B—F6 | 128.7 (12) |
C23—C21—C24 | 110.0 (2) | C1B—N1B—F5 | 116.1 (15) |
C23—C21—C20 | 107.5 (3) | C3B—N1B—F5 | 99.2 (15) |
C24—C21—C20 | 108.5 (3) | F6—N1B—F5 | 56.6 (3) |
C23—C21—C22 | 110.0 (2) | C1B—N1B—F7 | 116.8 (16) |
C24—C21—C22 | 110.0 (2) | C3B—N1B—F7 | 97.5 (16) |
C20—C21—C22 | 110.9 (3) | F6—N1B—F7 | 55.3 (3) |
O23—C25—O22 | 125.8 (4) | F5—N1B—F7 | 103.5 (5) |
O23—C25—C26 | 116.4 (4) | C1B—N1B—F4 | 76.6 (15) |
O22—C25—C26 | 117.8 (4) | C3B—N1B—F4 | 94.9 (17) |
C29—C26—C28 | 110.5 (3) | F6—N1B—F4 | 98.2 (5) |
C29—C26—C27 | 109.6 (2) | F5—N1B—F4 | 50.2 (3) |
C28—C26—C27 | 109.6 (2) | F7—N1B—F4 | 152.6 (6) |
C29—C26—C25 | 110.9 (3) | C1B—N1B—F8 | 78.0 (15) |
C28—C26—C25 | 106.5 (3) | C3B—N1B—F8 | 92.7 (17) |
C27—C26—C25 | 109.8 (4) | F6—N1B—F8 | 96.5 (5) |
O31—C30—O30 | 124.6 (4) | F5—N1B—F8 | 152.1 (6) |
O31—C30—C31 | 117.6 (4) | F7—N1B—F8 | 49.6 (3) |
O30—C30—C31 | 117.8 (4) | F4—N1B—F8 | 153.8 (5) |
C30—C31—C34 | 110.0 (4) | C1B—N1B—F3 | 71.2 (12) |
C30—C31—C32 | 109.8 (3) | C3B—N1B—F3 | 63.3 (14) |
C34—C31—C32 | 110.2 (2) | F6—N1B—F3 | 142.7 (7) |
C30—C31—C33 | 106.5 (4) | F5—N1B—F3 | 88.2 (5) |
C34—C31—C33 | 110.2 (3) | F7—N1B—F3 | 159.2 (5) |
C32—C31—C33 | 110.0 (3) | F4—N1B—F3 | 44.8 (2) |
O32—C35—O33 | 126.1 (4) | F8—N1B—F3 | 119.6 (4) |
O32—C35—C36 | 116.6 (4) | C1B—N1B—F1 | 72.1 (12) |
O33—C35—C36 | 117.0 (4) | C3B—N1B—F1 | 62.3 (13) |
O32—C35—C36A | 118.1 (7) | F6—N1B—F1 | 140.0 (7) |
O33—C35—C36A | 113.3 (7) | F5—N1B—F1 | 160.1 (5) |
C35—C36—C39 | 107.9 (4) | F7—N1B—F1 | 87.0 (5) |
C35—C36—C38 | 110.7 (4) | F4—N1B—F1 | 120.4 (5) |
C39—C36—C38 | 109.8 (3) | F8—N1B—F1 | 43.9 (2) |
C35—C36—C37 | 109.2 (4) | F3—N1B—F1 | 77.1 (3) |
C39—C36—C37 | 109.6 (3) | C1B—N1B—F2 | 50.2 (9) |
C38—C36—C37 | 109.5 (3) | C3B—N1B—F2 | 70.3 (10) |
C37A—C36A—C39A | 109.5 (3) | F6—N1B—F2 | 161.0 (4) |
C37A—C36A—C38A | 109.5 (3) | F5—N1B—F2 | 128.4 (6) |
C39A—C36A—C38A | 109.5 (3) | F7—N1B—F2 | 127.6 (6) |
C37A—C36A—C35 | 98.1 (15) | F4—N1B—F2 | 79.7 (4) |
C39A—C36A—C35 | 115.9 (17) | F8—N1B—F2 | 79.4 (3) |
C38A—C36A—C35 | 113.6 (15) | F3—N1B—F2 | 41.07 (18) |
O42—C40—O43 | 125.9 (4) | F1—N1B—F2 | 41.49 (17) |
O42—C40—C41 | 114.4 (4) | N1B—C1B—C2B | 113.6 (17) |
O43—C40—C41 | 119.7 (4) | O99i—O99—C99 | 111.9 (11) |
C43—C41—C44 | 110.5 (3) | O98—C99—C98 | 140 (2) |
C43—C41—C40 | 110.5 (4) | O98—C99—O99 | 111.1 (17) |
C44—C41—C40 | 109.3 (4) | C98—C99—O99 | 105.1 (15) |
C40—C41—C42A | 120 (2) | | |
Symmetry code: (i) −x, −y, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1A···F1 | 0.99 | 1.93 | 2.894 (13) | 163 |
N1—H1A···F2 | 0.99 | 2.65 | 3.319 (12) | 125 |
N1—H1B···F7 | 0.99 | 2.07 | 3.015 (11) | 158 |
N1—H1B···F8 | 0.99 | 2.20 | 2.784 (11) | 116 |
N1A—H1A2···F4 | 0.99 | 1.89 | 2.79 (2) | 150 |
N1A—H1A1···F5 | 0.99 | 2.06 | 2.781 (16) | 128 |
N1A—H1A1···F6 | 0.99 | 2.20 | 3.11 (2) | 152 |
N1B—H1B2···F4 | 0.99 | 2.76 | 3.35 (2) | 119 |
N1B—H1B2···F5 | 0.99 | 1.98 | 2.948 (18) | 166 |
N1B—H1B1···F6 | 0.99 | 2.31 | 2.776 (16) | 108 |
N1B—H1B1···F7 | 0.99 | 1.99 | 2.956 (19) | 164 |
Crystal data top
C85.42H157.48Co0.94Cr7.06F8NO33.50 | Z = 4 |
Mr = 2311.08 | F(000) = 4847 |
Monoclinic, P21/c | Dx = 1.268 Mg m−3 |
a = 25.0305 (13) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.6392 (9) Å | µ = 0.81 mm−1 |
c = 30.9101 (16) Å | T = 153 K |
β = 110.025 (1)° | 0.45 × 0.40 × 0.28 mm |
V = 12095.4 (11) Å3 | |
Data collection top
Bruker APEX2 diffractometer | θmax = 26.4°, θmin = 3.5° |
24557 independent reflections | h = ?→? |
18136 reflections with I > 2σ(I) | k = ?→? |
Rint = 0.046 | l = ?→? |
Refinement top
Refinement on F2 | 207 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.053 | H-atom parameters constrained |
wR(F2) = 0.161 | w = 1/[σ2(Fo2) + (0.0827P)2 + 18.7186P]
where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.012 |
24557 reflections | Δρmax = 1.50 e Å−3 |
1294 parameters | Δρmin = −1.00 e Å−3 |
Crystal data top
C85.42H157.48Co0.94Cr7.06F8NO33.50 | V = 12095.4 (11) Å3 |
Mr = 2311.08 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 25.0305 (13) Å | µ = 0.81 mm−1 |
b = 16.6392 (9) Å | T = 153 K |
c = 30.9101 (16) Å | 0.45 × 0.40 × 0.28 mm |
β = 110.025 (1)° | |
Data collection top
Bruker APEX2 diffractometer | 18136 reflections with I > 2σ(I) |
24557 independent reflections | Rint = 0.046 |
Refinement top
R[F2 > 2σ(F2)] = 0.053 | 207 restraints |
wR(F2) = 0.161 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0827P)2 + 18.7186P]
where P = (Fo2 + 2Fc2)/3 |
24557 reflections | Δρmax = 1.50 e Å−3 |
1294 parameters | Δρmin = −1.00 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cr1 | 0.17161 (2) | 0.29684 (3) | 0.80797 (2) | 0.0292 (2) | 0.798 (14) |
Co1 | 0.17161 (2) | 0.29684 (3) | 0.80797 (2) | 0.0292 (2) | 0.202 (14) |
Cr2 | 0.27132 (2) | 0.34980 (3) | 0.76166 (2) | 0.0278 (2) | 0.915 (14) |
Co2 | 0.27132 (2) | 0.34980 (3) | 0.76166 (2) | 0.0278 (2) | 0.085 (14) |
Cr3 | 0.34131 (2) | 0.52213 (3) | 0.75664 (2) | 0.03140 (13) | |
Cr4 | 0.37913 (2) | 0.68327 (3) | 0.82841 (2) | 0.03040 (13) | |
Cr5 | 0.32808 (2) | 0.77151 (3) | 0.90558 (2) | 0.0332 (2) | 0.781 (15) |
Co5 | 0.32808 (2) | 0.77151 (3) | 0.90558 (2) | 0.0332 (2) | 0.219 (15) |
Cr6 | 0.25357 (2) | 0.69871 (3) | 0.97086 (2) | 0.0338 (2) | 0.687 (15) |
Co6 | 0.25357 (2) | 0.69871 (3) | 0.97086 (2) | 0.0338 (2) | 0.313 (15) |
Cr7 | 0.16044 (2) | 0.54378 (3) | 0.95760 (2) | 0.03090 (13) | |
Cr8 | 0.14641 (2) | 0.36346 (3) | 0.90322 (2) | 0.0305 (2) | 0.873 (14) |
Co8 | 0.14641 (2) | 0.36346 (3) | 0.90322 (2) | 0.0305 (2) | 0.127 (14) |
F1 | 0.24213 (8) | 0.35115 (12) | 0.81138 (6) | 0.0306 (4) | |
F2 | 0.27902 (8) | 0.46523 (11) | 0.76605 (6) | 0.0311 (4) | |
F3 | 0.35420 (8) | 0.57340 (11) | 0.81540 (6) | 0.0325 (4) | |
F4 | 0.31901 (8) | 0.70053 (12) | 0.85298 (7) | 0.0342 (4) | |
F5 | 0.30197 (8) | 0.68207 (12) | 0.93354 (7) | 0.0351 (4) | |
F6 | 0.20195 (8) | 0.61749 (12) | 0.93223 (6) | 0.0331 (4) | |
F7 | 0.19030 (8) | 0.45866 (12) | 0.92864 (6) | 0.0324 (4) | |
F8 | 0.16074 (8) | 0.38358 (11) | 0.84626 (6) | 0.0310 (4) | |
O10 | 0.13107 (10) | 0.35860 (15) | 0.75177 (8) | 0.0338 (5) | |
O11 | 0.18384 (10) | 0.20794 (14) | 0.76998 (8) | 0.0352 (5) | |
O12 | 0.26520 (10) | 0.23373 (14) | 0.75723 (8) | 0.0351 (5) | |
O13 | 0.19497 (9) | 0.36310 (14) | 0.71559 (7) | 0.0314 (5) | |
O20 | 0.30039 (10) | 0.34534 (15) | 0.71051 (8) | 0.0337 (5) | |
O21 | 0.32627 (12) | 0.46889 (16) | 0.69719 (8) | 0.0424 (6) | |
O22 | 0.34786 (10) | 0.33802 (15) | 0.80718 (8) | 0.0346 (5) | |
O23 | 0.39582 (10) | 0.43858 (15) | 0.78929 (8) | 0.0351 (5) | |
O30 | 0.40545 (12) | 0.57709 (17) | 0.74692 (9) | 0.0433 (6) | |
O31 | 0.44121 (11) | 0.66453 (17) | 0.80480 (9) | 0.0426 (6) | |
O32 | 0.28855 (11) | 0.60840 (16) | 0.72619 (8) | 0.0431 (6) | |
O33 | 0.32730 (12) | 0.71782 (15) | 0.76761 (8) | 0.0417 (6) | |
O40 | 0.43052 (10) | 0.65061 (15) | 0.88886 (8) | 0.0384 (6) | |
O41 | 0.40876 (10) | 0.73667 (15) | 0.93610 (8) | 0.0353 (5) | |
O42 | 0.40666 (11) | 0.79371 (15) | 0.84043 (9) | 0.0396 (6) | |
O43 | 0.35529 (11) | 0.85939 (15) | 0.87605 (10) | 0.0436 (6) | |
O50 | 0.24929 (11) | 0.80736 (16) | 0.87455 (10) | 0.0444 (6) | |
O51 | 0.20841 (11) | 0.78150 (15) | 0.92744 (9) | 0.0396 (6) | |
O52 | 0.33902 (11) | 0.84196 (16) | 0.95910 (10) | 0.0461 (7) | |
O53 | 0.30693 (13) | 0.77745 (17) | 1.00906 (9) | 0.0479 (7) | |
O60 | 0.20305 (11) | 0.71859 (17) | 1.00687 (9) | 0.0429 (6) | |
O61 | 0.12996 (11) | 0.63256 (18) | 0.98340 (9) | 0.0467 (7) | |
O62 | 0.29554 (10) | 0.61332 (16) | 1.01355 (9) | 0.0407 (6) | |
O63 | 0.22661 (10) | 0.52858 (16) | 1.01457 (8) | 0.0396 (6) | |
O70 | 0.09350 (10) | 0.55439 (16) | 0.90045 (9) | 0.0392 (6) | |
O71 | 0.07581 (10) | 0.42587 (15) | 0.87831 (8) | 0.0357 (5) | |
O72 | 0.11992 (11) | 0.46740 (18) | 0.98398 (9) | 0.0447 (7) | |
O73 | 0.13350 (12) | 0.34336 (17) | 0.96082 (9) | 0.0448 (6) | |
O80 | 0.09991 (10) | 0.26822 (15) | 0.87753 (8) | 0.0366 (6) | |
O81 | 0.09926 (11) | 0.24866 (15) | 0.80552 (8) | 0.0387 (6) | |
O82 | 0.21590 (11) | 0.29800 (15) | 0.92608 (8) | 0.0375 (6) | |
O83 | 0.21483 (10) | 0.23248 (14) | 0.86244 (8) | 0.0345 (5) | |
C10 | 0.22463 (15) | 0.1887 (2) | 0.75686 (11) | 0.0328 (7) | |
C11 | 0.22328 (19) | 0.1075 (3) | 0.73430 (16) | 0.0600 (8)* | 0.700 (5) |
C12 | 0.1830 (2) | 0.1151 (4) | 0.68469 (16) | 0.0600 (8)* | 0.700 (5) |
H12A | 0.1951 | 0.1600 | 0.6697 | 0.090* | 0.350 (2) |
H12B | 0.1443 | 0.1251 | 0.6845 | 0.090* | 0.350 (2) |
H12C | 0.1836 | 0.0652 | 0.6680 | 0.090* | 0.350 (2) |
H12D | 0.1535 | 0.0736 | 0.6784 | 0.090* | 0.350 (2) |
H12E | 0.2044 | 0.1084 | 0.6637 | 0.090* | 0.350 (2) |
H12F | 0.1651 | 0.1683 | 0.6801 | 0.090* | 0.350 (2) |
C13 | 0.2008 (2) | 0.0450 (4) | 0.75956 (19) | 0.0600 (8)* | 0.700 (5) |
H13A | 0.1616 | 0.0584 | 0.7567 | 0.090* | 0.350 (2) |
H13B | 0.2247 | 0.0444 | 0.7922 | 0.090* | 0.350 (2) |
H13C | 0.2016 | −0.0081 | 0.7461 | 0.090* | 0.350 (2) |
H13D | 0.2303 | 0.0047 | 0.7733 | 0.090* | 0.350 (2) |
H13E | 0.1673 | 0.0188 | 0.7378 | 0.090* | 0.350 (2) |
H13F | 0.1903 | 0.0712 | 0.7839 | 0.090* | 0.350 (2) |
C14 | 0.28207 (18) | 0.0833 (4) | 0.7344 (2) | 0.0600 (8)* | 0.700 (5) |
H14A | 0.2961 | 0.1240 | 0.7180 | 0.090* | 0.350 (2) |
H14B | 0.2797 | 0.0312 | 0.7190 | 0.090* | 0.350 (2) |
H14C | 0.3082 | 0.0791 | 0.7662 | 0.090* | 0.350 (2) |
H14D | 0.2932 | 0.0322 | 0.7508 | 0.090* | 0.350 (2) |
H14E | 0.3097 | 0.1250 | 0.7498 | 0.090* | 0.350 (2) |
H14F | 0.2811 | 0.0771 | 0.7026 | 0.090* | 0.350 (2) |
C11A | 0.2282 (4) | 0.0993 (6) | 0.7451 (3) | 0.0600 (8)* | 0.300 (5) |
C12A | 0.1689 (4) | 0.0651 (10) | 0.7214 (4) | 0.0600 (8)* | 0.300 (5) |
H12G | 0.1458 | 0.0731 | 0.7411 | 0.090* | 0.150 (2) |
H12H | 0.1716 | 0.0075 | 0.7159 | 0.090* | 0.150 (2) |
H12I | 0.1509 | 0.0926 | 0.6919 | 0.090* | 0.150 (2) |
H12J | 0.1664 | 0.0424 | 0.6915 | 0.090* | 0.150 (2) |
H12K | 0.1406 | 0.1080 | 0.7167 | 0.090* | 0.150 (2) |
H12L | 0.1613 | 0.0229 | 0.7407 | 0.090* | 0.150 (2) |
C13A | 0.2568 (5) | 0.0540 (9) | 0.7902 (3) | 0.0600 (8)* | 0.300 (5) |
H13G | 0.2342 | 0.0603 | 0.8103 | 0.090* | 0.150 (2) |
H13H | 0.2950 | 0.0758 | 0.8055 | 0.090* | 0.150 (2) |
H13I | 0.2595 | −0.0032 | 0.7835 | 0.090* | 0.150 (2) |
H13J | 0.2916 | 0.0283 | 0.7892 | 0.090* | 0.150 (2) |
H13K | 0.2308 | 0.0129 | 0.7941 | 0.090* | 0.150 (2) |
H13L | 0.2663 | 0.0918 | 0.8160 | 0.090* | 0.150 (2) |
C14A | 0.2636 (5) | 0.0899 (10) | 0.7140 (4) | 0.0600 (8)* | 0.300 (5) |
H14G | 0.2445 | 0.1173 | 0.6846 | 0.090* | 0.150 (2) |
H14H | 0.2677 | 0.0327 | 0.7083 | 0.090* | 0.150 (2) |
H14I | 0.3012 | 0.1137 | 0.7289 | 0.090* | 0.150 (2) |
H14J | 0.2978 | 0.0585 | 0.7299 | 0.090* | 0.150 (2) |
H14K | 0.2746 | 0.1431 | 0.7063 | 0.090* | 0.150 (2) |
H14L | 0.2411 | 0.0621 | 0.6856 | 0.090* | 0.150 (2) |
C15 | 0.14544 (14) | 0.3713 (2) | 0.71706 (11) | 0.0300 (7) | |
C16 | 0.09944 (16) | 0.4002 (3) | 0.67324 (14) | 0.037 (2) | 0.836 (8) |
C17 | 0.04054 (17) | 0.3955 (4) | 0.67730 (19) | 0.078 (2) | 0.836 (8) |
H17A | 0.0118 | 0.4110 | 0.6479 | 0.117* | 0.418 (4) |
H17B | 0.0386 | 0.4322 | 0.7016 | 0.117* | 0.418 (4) |
H17C | 0.0333 | 0.3404 | 0.6850 | 0.117* | 0.418 (4) |
H17D | 0.0440 | 0.3781 | 0.7084 | 0.117* | 0.418 (4) |
H17E | 0.0172 | 0.3569 | 0.6548 | 0.117* | 0.418 (4) |
H17F | 0.0226 | 0.4486 | 0.6713 | 0.117* | 0.418 (4) |
C18 | 0.1015 (2) | 0.3473 (4) | 0.63362 (17) | 0.089 (3) | 0.836 (8) |
H18A | 0.0708 | 0.3628 | 0.6053 | 0.133* | 0.418 (4) |
H18B | 0.0968 | 0.2909 | 0.6407 | 0.133* | 0.418 (4) |
H18C | 0.1383 | 0.3542 | 0.6293 | 0.133* | 0.418 (4) |
H18D | 0.1331 | 0.3092 | 0.6449 | 0.133* | 0.418 (4) |
H18E | 0.1071 | 0.3811 | 0.6095 | 0.133* | 0.418 (4) |
H18F | 0.0657 | 0.3177 | 0.6209 | 0.133* | 0.418 (4) |
C19 | 0.1131 (3) | 0.4867 (3) | 0.6649 (2) | 0.096 (3) | 0.836 (8) |
H19A | 0.0842 | 0.5068 | 0.6368 | 0.144* | 0.418 (4) |
H19B | 0.1505 | 0.4890 | 0.6615 | 0.144* | 0.418 (4) |
H19C | 0.1132 | 0.5200 | 0.6911 | 0.144* | 0.418 (4) |
H19D | 0.1478 | 0.5038 | 0.6895 | 0.144* | 0.418 (4) |
H19E | 0.0814 | 0.5215 | 0.6648 | 0.144* | 0.418 (4) |
H19F | 0.1188 | 0.4906 | 0.6352 | 0.144* | 0.418 (4) |
C16A | 0.1005 (7) | 0.3878 (10) | 0.6714 (5) | 0.042 (12)* | 0.164 (8) |
C17A | 0.0653 (10) | 0.3121 (10) | 0.6540 (9) | 0.056 (8)* | 0.164 (8) |
H17G | 0.0438 | 0.2992 | 0.6743 | 0.083* | 0.082 (4) |
H17H | 0.0906 | 0.2673 | 0.6539 | 0.083* | 0.082 (4) |
H17I | 0.0389 | 0.3213 | 0.6227 | 0.083* | 0.082 (4) |
H17J | 0.0717 | 0.2927 | 0.6263 | 0.083* | 0.082 (4) |
H17K | 0.0249 | 0.3246 | 0.6467 | 0.083* | 0.082 (4) |
H17L | 0.0767 | 0.2705 | 0.6779 | 0.083* | 0.082 (4) |
C18A | 0.1249 (9) | 0.4172 (13) | 0.6353 (7) | 0.044 (6)* | 0.164 (8) |
H18G | 0.1472 | 0.3741 | 0.6281 | 0.066* | 0.082 (4) |
H18H | 0.1494 | 0.4638 | 0.6473 | 0.066* | 0.082 (4) |
H18I | 0.0937 | 0.4325 | 0.6073 | 0.066* | 0.082 (4) |
H18J | 0.1130 | 0.4729 | 0.6270 | 0.066* | 0.082 (4) |
H18K | 0.1108 | 0.3831 | 0.6079 | 0.066* | 0.082 (4) |
H18L | 0.1665 | 0.4145 | 0.6478 | 0.066* | 0.082 (4) |
C19A | 0.0629 (11) | 0.4530 (13) | 0.6806 (9) | 0.062 (8)* | 0.164 (8) |
H19G | 0.0469 | 0.4338 | 0.7035 | 0.093* | 0.082 (4) |
H19H | 0.0320 | 0.4658 | 0.6519 | 0.093* | 0.082 (4) |
H19I | 0.0857 | 0.5013 | 0.6922 | 0.093* | 0.082 (4) |
H19J | 0.0628 | 0.5001 | 0.6615 | 0.093* | 0.082 (4) |
H19K | 0.0777 | 0.4681 | 0.7132 | 0.093* | 0.082 (4) |
H19L | 0.0240 | 0.4326 | 0.6728 | 0.093* | 0.082 (4) |
C20 | 0.31380 (15) | 0.3965 (2) | 0.68634 (12) | 0.0354 (8) | |
C21 | 0.31447 (13) | 0.36995 (19) | 0.63941 (11) | 0.0483 (10) | |
C22 | 0.3030 (2) | 0.2802 (2) | 0.63231 (16) | 0.087 (2) | |
H22A | 0.3035 | 0.2646 | 0.6019 | 0.130* | 0.5 |
H22B | 0.2656 | 0.2678 | 0.6344 | 0.130* | 0.5 |
H22C | 0.3324 | 0.2503 | 0.6561 | 0.130* | 0.5 |
H22D | 0.2975 | 0.2572 | 0.6597 | 0.130* | 0.5 |
H22E | 0.3354 | 0.2540 | 0.6272 | 0.130* | 0.5 |
H22F | 0.2686 | 0.2715 | 0.6054 | 0.130* | 0.5 |
C23 | 0.26834 (16) | 0.4172 (3) | 0.60329 (13) | 0.0750 (16) | |
H23A | 0.2674 | 0.4013 | 0.5725 | 0.112* | 0.5 |
H23B | 0.2766 | 0.4748 | 0.6077 | 0.112* | 0.5 |
H23C | 0.2314 | 0.4060 | 0.6064 | 0.112* | 0.5 |
H23D | 0.2495 | 0.4534 | 0.6186 | 0.112* | 0.5 |
H23E | 0.2403 | 0.3799 | 0.5834 | 0.112* | 0.5 |
H23F | 0.2855 | 0.4488 | 0.5847 | 0.112* | 0.5 |
C24 | 0.37240 (14) | 0.3897 (2) | 0.63614 (14) | 0.0554 (11) | |
H24A | 0.3734 | 0.3727 | 0.6061 | 0.083* | 0.5 |
H24B | 0.4021 | 0.3614 | 0.6606 | 0.083* | 0.5 |
H24C | 0.3790 | 0.4478 | 0.6397 | 0.083* | 0.5 |
H24D | 0.3963 | 0.4153 | 0.6648 | 0.083* | 0.5 |
H24E | 0.3675 | 0.4265 | 0.6103 | 0.083* | 0.5 |
H24F | 0.3906 | 0.3401 | 0.6312 | 0.083* | 0.5 |
C25 | 0.39255 (14) | 0.3768 (2) | 0.81187 (12) | 0.0337 (8) | |
C26 | 0.44754 (13) | 0.34855 (19) | 0.84846 (11) | 0.0452 (9) | |
C27 | 0.49581 (17) | 0.3501 (3) | 0.82882 (17) | 0.0704 (15) | |
H27A | 0.5286 | 0.3208 | 0.8495 | 0.106* | |
H27B | 0.5067 | 0.4060 | 0.8260 | 0.106* | |
H27C | 0.4831 | 0.3246 | 0.7984 | 0.106* | |
C28 | 0.4602 (2) | 0.4078 (3) | 0.88817 (14) | 0.092 (2) | |
H28A | 0.4344 | 0.3978 | 0.9053 | 0.138* | |
H28B | 0.4548 | 0.4627 | 0.8761 | 0.138* | |
H28C | 0.4996 | 0.4009 | 0.9087 | 0.138* | |
C29 | 0.44089 (18) | 0.2640 (2) | 0.86448 (16) | 0.0697 (14) | |
H29A | 0.4784 | 0.2424 | 0.8824 | 0.105* | |
H29B | 0.4232 | 0.2296 | 0.8376 | 0.105* | |
H29C | 0.4169 | 0.2654 | 0.8837 | 0.105* | |
C30 | 0.44375 (17) | 0.6242 (2) | 0.77111 (12) | 0.0396 (8) | |
C31 | 0.49782 (15) | 0.6313 (2) | 0.75959 (10) | 0.0492 (10) | |
C32 | 0.48364 (19) | 0.6262 (2) | 0.70772 (10) | 0.0537 (11) | |
H32A | 0.4605 | 0.6728 | 0.6930 | 0.081* | |
H32B | 0.4623 | 0.5767 | 0.6961 | 0.081* | |
H32C | 0.5189 | 0.6260 | 0.7006 | 0.081* | |
C33 | 0.5354 (2) | 0.5608 (3) | 0.78304 (17) | 0.101 (2) | |
H33A | 0.5754 | 0.5768 | 0.7925 | 0.152* | |
H33B | 0.5286 | 0.5155 | 0.7615 | 0.152* | |
H33C | 0.5263 | 0.5446 | 0.8102 | 0.152* | |
C34 | 0.5276 (2) | 0.7102 (3) | 0.77783 (16) | 0.097 (2) | |
H34A | 0.5662 | 0.7091 | 0.7765 | 0.146* | |
H34B | 0.5297 | 0.7176 | 0.8098 | 0.146* | |
H34C | 0.5062 | 0.7547 | 0.7590 | 0.146* | |
C35 | 0.29138 (17) | 0.6825 (2) | 0.73378 (13) | 0.0436 (9) | |
C36 | 0.2521 (2) | 0.7347 (3) | 0.69681 (16) | 0.0456 (13)* | 0.763 (10) |
C37 | 0.2732 (3) | 0.7372 (5) | 0.65598 (19) | 0.076 (3) | 0.763 (10) |
H37A | 0.2478 | 0.7712 | 0.6317 | 0.115* | 0.382 (5) |
H37B | 0.2735 | 0.6827 | 0.6441 | 0.115* | 0.382 (5) |
H37C | 0.3117 | 0.7595 | 0.6659 | 0.115* | 0.382 (5) |
H37D | 0.3076 | 0.7044 | 0.6628 | 0.115* | 0.382 (5) |
H37E | 0.2818 | 0.7929 | 0.6504 | 0.115* | 0.382 (5) |
H37F | 0.2436 | 0.7161 | 0.6286 | 0.115* | 0.382 (5) |
C38 | 0.2502 (4) | 0.8197 (3) | 0.7146 (3) | 0.112 (5) | 0.763 (10) |
H38A | 0.2257 | 0.8532 | 0.6896 | 0.168* | 0.382 (5) |
H38B | 0.2887 | 0.8422 | 0.7257 | 0.168* | 0.382 (5) |
H38C | 0.2351 | 0.8183 | 0.7399 | 0.168* | 0.382 (5) |
H38D | 0.2740 | 0.8226 | 0.7472 | 0.168* | 0.382 (5) |
H38E | 0.2109 | 0.8336 | 0.7111 | 0.168* | 0.382 (5) |
H38F | 0.2646 | 0.8575 | 0.6969 | 0.168* | 0.382 (5) |
C39 | 0.1930 (2) | 0.6973 (5) | 0.6819 (2) | 0.072 (2) | 0.763 (10) |
H39A | 0.1669 | 0.7291 | 0.6569 | 0.108* | 0.382 (5) |
H39B | 0.1794 | 0.6966 | 0.7081 | 0.108* | 0.382 (5) |
H39C | 0.1948 | 0.6422 | 0.6713 | 0.108* | 0.382 (5) |
H39D | 0.1938 | 0.6495 | 0.7006 | 0.108* | 0.382 (5) |
H39E | 0.1814 | 0.6820 | 0.6494 | 0.108* | 0.382 (5) |
H39F | 0.1660 | 0.7364 | 0.6862 | 0.108* | 0.382 (5) |
C36A | 0.2353 (7) | 0.7373 (8) | 0.7059 (5) | 0.0456 (13)* | 0.237 (10) |
C37A | 0.2613 (10) | 0.7835 (14) | 0.6754 (8) | 0.088 (6)* | 0.237 (10) |
H37G | 0.2765 | 0.7454 | 0.6583 | 0.132* | 0.118 (5) |
H37H | 0.2920 | 0.8179 | 0.6945 | 0.132* | 0.118 (5) |
H37I | 0.2320 | 0.8168 | 0.6535 | 0.132* | 0.118 (5) |
H37J | 0.2572 | 0.8413 | 0.6793 | 0.132* | 0.118 (5) |
H37K | 0.2416 | 0.7688 | 0.6431 | 0.132* | 0.118 (5) |
H37L | 0.3017 | 0.7700 | 0.6841 | 0.132* | 0.118 (5) |
C38A | 0.2183 (11) | 0.7959 (13) | 0.7368 (8) | 0.088 (6)* | 0.237 (10) |
H38G | 0.2521 | 0.8248 | 0.7563 | 0.132* | 0.118 (5) |
H38H | 0.2014 | 0.7661 | 0.7563 | 0.132* | 0.118 (5) |
H38I | 0.1905 | 0.8344 | 0.7178 | 0.132* | 0.118 (5) |
H38J | 0.1773 | 0.7920 | 0.7306 | 0.132* | 0.118 (5) |
H38K | 0.2279 | 0.8508 | 0.7306 | 0.132* | 0.118 (5) |
H38L | 0.2388 | 0.7825 | 0.7692 | 0.132* | 0.118 (5) |
C39A | 0.1830 (11) | 0.6914 (17) | 0.6759 (9) | 0.088 (6)* | 0.237 (10) |
H39G | 0.1937 | 0.6557 | 0.6550 | 0.132* | 0.118 (5) |
H39H | 0.1541 | 0.7295 | 0.6580 | 0.132* | 0.118 (5) |
H39I | 0.1677 | 0.6594 | 0.6956 | 0.132* | 0.118 (5) |
H39J | 0.1500 | 0.7074 | 0.6840 | 0.132* | 0.118 (5) |
H39K | 0.1896 | 0.6336 | 0.6811 | 0.132* | 0.118 (5) |
H39L | 0.1760 | 0.7037 | 0.6435 | 0.132* | 0.118 (5) |
C40 | 0.39159 (16) | 0.8561 (2) | 0.85617 (14) | 0.0405 (9) | |
C41 | 0.42016 (16) | 0.9331 (2) | 0.84907 (14) | 0.0538 (14) | 0.921 (9) |
C42 | 0.4049 (3) | 0.9460 (4) | 0.79722 (14) | 0.093 (2) | 0.921 (9) |
H42A | 0.4259 | 0.9923 | 0.7918 | 0.140* | 0.921 (9) |
H42B | 0.3640 | 0.9559 | 0.7833 | 0.140* | 0.921 (9) |
H42C | 0.4150 | 0.8979 | 0.7834 | 0.140* | 0.921 (9) |
C43 | 0.3998 (3) | 1.0042 (3) | 0.8699 (2) | 0.107 (3) | 0.921 (9) |
H43A | 0.4134 | 0.9987 | 0.9035 | 0.161* | 0.921 (9) |
H43B | 0.3581 | 1.0058 | 0.8582 | 0.161* | 0.921 (9) |
H43C | 0.4147 | 1.0540 | 0.8616 | 0.161* | 0.921 (9) |
C44 | 0.48410 (16) | 0.9230 (3) | 0.8710 (2) | 0.101 (3) | 0.921 (9) |
H44A | 0.4966 | 0.8775 | 0.8566 | 0.151* | 0.921 (9) |
H44B | 0.4939 | 0.9127 | 0.9040 | 0.151* | 0.921 (9) |
H44C | 0.5032 | 0.9721 | 0.8665 | 0.151* | 0.921 (9) |
C42A | 0.385 (2) | 1.003 (3) | 0.8219 (17) | 0.12 (2)* | 0.079 (9) |
H42D | 0.3603 | 1.0236 | 0.8383 | 0.179* | 0.079 (9) |
H42E | 0.3610 | 0.9838 | 0.7913 | 0.179* | 0.079 (9) |
H42F | 0.4099 | 1.0455 | 0.8187 | 0.179* | 0.079 (9) |
C43A | 0.447 (2) | 0.957 (4) | 0.8995 (7) | 0.12 (2)* | 0.079 (9) |
H43D | 0.4494 | 1.0160 | 0.9019 | 0.179* | 0.079 (9) |
H43E | 0.4857 | 0.9347 | 0.9119 | 0.179* | 0.079 (9) |
H43F | 0.4242 | 0.9367 | 0.9171 | 0.179* | 0.079 (9) |
C44A | 0.4666 (16) | 0.912 (4) | 0.8294 (17) | 0.12 (2)* | 0.079 (9) |
H44D | 0.4798 | 0.9613 | 0.8188 | 0.179* | 0.079 (9) |
H44E | 0.4514 | 0.8751 | 0.8035 | 0.179* | 0.079 (9) |
H44F | 0.4985 | 0.8867 | 0.8534 | 0.179* | 0.079 (9) |
C45 | 0.44209 (15) | 0.6897 (2) | 0.92612 (12) | 0.0342 (8) | |
C46 | 0.50138 (15) | 0.6783 (2) | 0.96029 (12) | 0.0567 (12) | |
C47 | 0.5437 (2) | 0.6931 (4) | 0.93553 (19) | 0.106 (3) | 0.935 (8) |
H47A | 0.5409 | 0.7491 | 0.9251 | 0.159* | 0.468 (4) |
H47B | 0.5352 | 0.6571 | 0.9089 | 0.159* | 0.468 (4) |
H47C | 0.5824 | 0.6826 | 0.9567 | 0.159* | 0.468 (4) |
H47D | 0.5648 | 0.6435 | 0.9354 | 0.159* | 0.468 (4) |
H47E | 0.5704 | 0.7354 | 0.9515 | 0.159* | 0.468 (4) |
H47F | 0.5232 | 0.7099 | 0.9038 | 0.159* | 0.468 (4) |
C48 | 0.5062 (3) | 0.5920 (2) | 0.97727 (18) | 0.101 (3) | 0.935 (8) |
H48A | 0.4988 | 0.5553 | 0.9511 | 0.152* | 0.468 (4) |
H48B | 0.4783 | 0.5825 | 0.9925 | 0.152* | 0.468 (4) |
H48C | 0.5446 | 0.5825 | 0.9992 | 0.152* | 0.468 (4) |
H48D | 0.5157 | 0.5916 | 1.0108 | 0.152* | 0.468 (4) |
H48E | 0.5361 | 0.5643 | 0.9693 | 0.152* | 0.468 (4) |
H48F | 0.4699 | 0.5643 | 0.9627 | 0.152* | 0.468 (4) |
C49 | 0.5134 (2) | 0.7360 (3) | 1.00080 (15) | 0.086 (2) | 0.935 (8) |
H49A | 0.5108 | 0.7915 | 0.9896 | 0.129* | 0.468 (4) |
H49B | 0.5517 | 0.7260 | 1.0228 | 0.129* | 0.468 (4) |
H49C | 0.4854 | 0.7276 | 1.0161 | 0.129* | 0.468 (4) |
H49D | 0.5211 | 0.7052 | 1.0293 | 0.129* | 0.468 (4) |
H49E | 0.4803 | 0.7707 | 0.9962 | 0.129* | 0.468 (4) |
H49F | 0.5465 | 0.7692 | 1.0029 | 0.129* | 0.468 (4) |
C47A | 0.5357 (17) | 0.6138 (18) | 0.9465 (15) | 0.055 (14)* | 0.065 (8) |
H47G | 0.5152 | 0.5626 | 0.9421 | 0.082* | 0.032 (4) |
H47H | 0.5729 | 0.6080 | 0.9707 | 0.082* | 0.032 (4) |
H47I | 0.5410 | 0.6294 | 0.9176 | 0.082* | 0.032 (4) |
H47J | 0.5708 | 0.6374 | 0.9449 | 0.082* | 0.032 (4) |
H47K | 0.5132 | 0.5920 | 0.9162 | 0.082* | 0.032 (4) |
H47L | 0.5451 | 0.5706 | 0.9693 | 0.082* | 0.032 (4) |
C48A | 0.4923 (19) | 0.654 (2) | 1.0048 (8) | 0.055 (14)* | 0.065 (8) |
H48G | 0.4716 | 0.6025 | 1.0000 | 0.082* | 0.032 (4) |
H48H | 0.4703 | 0.6951 | 1.0136 | 0.082* | 0.032 (4) |
H48I | 0.5293 | 0.6472 | 1.0293 | 0.082* | 0.032 (4) |
H48J | 0.5092 | 0.6940 | 1.0286 | 0.082* | 0.032 (4) |
H48K | 0.5105 | 0.6015 | 1.0150 | 0.082* | 0.032 (4) |
H48L | 0.4515 | 0.6494 | 0.9993 | 0.082* | 0.032 (4) |
C49A | 0.5333 (17) | 0.7580 (14) | 0.9675 (16) | 0.055 (14)* | 0.065 (8) |
H49G | 0.5715 | 0.7508 | 0.9901 | 0.082* | 0.032 (4) |
H49H | 0.5127 | 0.7982 | 0.9788 | 0.082* | 0.032 (4) |
H49I | 0.5362 | 0.7761 | 0.9382 | 0.082* | 0.032 (4) |
H49J | 0.5088 | 0.7993 | 0.9480 | 0.082* | 0.032 (4) |
H49K | 0.5676 | 0.7518 | 0.9593 | 0.082* | 0.032 (4) |
H49L | 0.5441 | 0.7740 | 0.9999 | 0.082* | 0.032 (4) |
C50 | 0.33473 (16) | 0.8315 (2) | 0.99849 (15) | 0.0435 (9) | |
C51 | 0.36634 (17) | 0.8905 (2) | 1.03604 (14) | 0.0614 (13) | |
C52 | 0.3765 (6) | 0.9699 (5) | 1.0153 (4) | 0.0650 (16)* | 0.190 (7) |
H52A | 0.3438 | 0.9819 | 0.9876 | 0.097* | 0.095 (3) |
H52B | 0.4109 | 0.9657 | 1.0071 | 0.097* | 0.095 (3) |
H52C | 0.3812 | 1.0131 | 1.0378 | 0.097* | 0.095 (3) |
H52D | 0.4135 | 0.9919 | 1.0341 | 0.097* | 0.095 (3) |
H52E | 0.3464 | 1.0081 | 1.0146 | 0.097* | 0.095 (3) |
H52F | 0.3760 | 0.9607 | 0.9839 | 0.097* | 0.095 (3) |
C53 | 0.4232 (3) | 0.8537 (7) | 1.0645 (4) | 0.0650 (16)* | 0.190 (7) |
H53A | 0.4441 | 0.8914 | 1.0888 | 0.097* | 0.095 (3) |
H53B | 0.4455 | 0.8425 | 1.0446 | 0.097* | 0.095 (3) |
H53C | 0.4167 | 0.8035 | 1.0785 | 0.097* | 0.095 (3) |
H53D | 0.4268 | 0.8002 | 1.0525 | 0.097* | 0.095 (3) |
H53E | 0.4253 | 0.8491 | 1.0967 | 0.097* | 0.095 (3) |
H53F | 0.4542 | 0.8881 | 1.0628 | 0.097* | 0.095 (3) |
C54 | 0.3307 (4) | 0.9059 (8) | 1.0665 (4) | 0.0650 (16)* | 0.190 (7) |
H54A | 0.2969 | 0.9372 | 1.0493 | 0.097* | 0.095 (3) |
H54B | 0.3533 | 0.9360 | 1.0939 | 0.097* | 0.095 (3) |
H54C | 0.3189 | 0.8545 | 1.0758 | 0.097* | 0.095 (3) |
H54D | 0.3492 | 0.8813 | 1.0967 | 0.097* | 0.095 (3) |
H54E | 0.2928 | 0.8824 | 1.0521 | 0.097* | 0.095 (3) |
H54F | 0.3271 | 0.9640 | 1.0702 | 0.097* | 0.095 (3) |
C52A | 0.4018 (5) | 0.9460 (7) | 1.0174 (4) | 0.0650 (16)* | 0.295 (7) |
H52G | 0.4363 | 0.9179 | 1.0177 | 0.097* | 0.147 (3) |
H52H | 0.4123 | 0.9941 | 1.0368 | 0.097* | 0.147 (3) |
H52I | 0.3796 | 0.9617 | 0.9858 | 0.097* | 0.147 (3) |
H52J | 0.3825 | 0.9979 | 1.0091 | 0.097* | 0.147 (3) |
H52K | 0.4065 | 0.9217 | 0.9900 | 0.097* | 0.147 (3) |
H52L | 0.4392 | 0.9541 | 1.0410 | 0.097* | 0.147 (3) |
C53A | 0.4048 (5) | 0.8467 (6) | 1.0785 (3) | 0.0650 (16)* | 0.295 (7) |
H53G | 0.4236 | 0.8018 | 1.0689 | 0.097* | 0.147 (3) |
H53H | 0.3821 | 0.8261 | 1.0963 | 0.097* | 0.147 (3) |
H53I | 0.4336 | 0.8839 | 1.0975 | 0.097* | 0.147 (3) |
H53J | 0.4026 | 0.8727 | 1.1062 | 0.097* | 0.147 (3) |
H53K | 0.4441 | 0.8485 | 1.0789 | 0.097* | 0.147 (3) |
H53L | 0.3926 | 0.7906 | 1.0776 | 0.097* | 0.147 (3) |
C54A | 0.3216 (3) | 0.9385 (7) | 1.0479 (4) | 0.0650 (16)* | 0.295 (7) |
H54G | 0.2992 | 0.9700 | 1.0211 | 0.097* | 0.147 (3) |
H54H | 0.3403 | 0.9748 | 1.0736 | 0.097* | 0.147 (3) |
H54I | 0.2965 | 0.9017 | 1.0567 | 0.097* | 0.147 (3) |
H54J | 0.3249 | 0.9276 | 1.0799 | 0.097* | 0.147 (3) |
H54K | 0.2837 | 0.9229 | 1.0273 | 0.097* | 0.147 (3) |
H54L | 0.3275 | 0.9960 | 1.0442 | 0.097* | 0.147 (3) |
C52B | 0.4221 (4) | 0.9136 (8) | 1.0298 (4) | 0.0650 (16)* | 0.180 (7) |
H52M | 0.4434 | 0.9501 | 1.0545 | 0.097* | 0.090 (3) |
H52N | 0.4142 | 0.9403 | 1.0000 | 0.097* | 0.090 (3) |
H52O | 0.4448 | 0.8651 | 1.0308 | 0.097* | 0.090 (3) |
H52P | 0.4248 | 0.8869 | 1.0023 | 0.097* | 0.090 (3) |
H52Q | 0.4541 | 0.8967 | 1.0569 | 0.097* | 0.090 (3) |
H52R | 0.4235 | 0.9719 | 1.0261 | 0.097* | 0.090 (3) |
C53B | 0.3789 (6) | 0.8546 (7) | 1.0840 (3) | 0.0650 (16)* | 0.180 (7) |
H53M | 0.4002 | 0.8936 | 1.1073 | 0.097* | 0.090 (3) |
H53N | 0.4016 | 0.8056 | 1.0869 | 0.097* | 0.090 (3) |
H53O | 0.3431 | 0.8416 | 1.0886 | 0.097* | 0.090 (3) |
H53P | 0.3631 | 0.8002 | 1.0812 | 0.097* | 0.090 (3) |
H53Q | 0.3617 | 0.8882 | 1.1017 | 0.097* | 0.090 (3) |
H53R | 0.4202 | 0.8522 | 1.0999 | 0.097* | 0.090 (3) |
C54B | 0.3287 (4) | 0.9643 (5) | 1.0307 (4) | 0.0650 (16)* | 0.180 (7) |
H54M | 0.3477 | 1.0034 | 1.0547 | 0.097* | 0.090 (3) |
H54N | 0.2924 | 0.9485 | 1.0336 | 0.097* | 0.090 (3) |
H54O | 0.3219 | 0.9884 | 1.0004 | 0.097* | 0.090 (3) |
H54P | 0.2936 | 0.9568 | 1.0044 | 0.097* | 0.090 (3) |
H54Q | 0.3489 | 1.0117 | 1.0255 | 0.097* | 0.090 (3) |
H54R | 0.3194 | 0.9718 | 1.0587 | 0.097* | 0.090 (3) |
C52C | 0.4300 (2) | 0.8788 (7) | 1.0471 (4) | 0.0650 (16)* | 0.335 (7) |
H52S | 0.4509 | 0.9179 | 1.0704 | 0.097* | 0.168 (3) |
H52T | 0.4394 | 0.8867 | 1.0190 | 0.097* | 0.168 (3) |
H52U | 0.4407 | 0.8242 | 1.0588 | 0.097* | 0.168 (3) |
H52V | 0.4364 | 0.8347 | 1.0284 | 0.097* | 0.168 (3) |
H52X | 0.4480 | 0.8659 | 1.0798 | 0.097* | 0.168 (3) |
H52Y | 0.4466 | 0.9283 | 1.0401 | 0.097* | 0.168 (3) |
C53C | 0.3512 (5) | 0.8737 (7) | 1.0791 (3) | 0.0650 (16)* | 0.335 (7) |
H53S | 0.3703 | 0.9129 | 1.1031 | 0.097* | 0.168 (3) |
H53T | 0.3636 | 0.8194 | 1.0904 | 0.097* | 0.168 (3) |
H53U | 0.3100 | 0.8781 | 1.0716 | 0.097* | 0.168 (3) |
H53V | 0.3256 | 0.8273 | 1.0736 | 0.097* | 0.168 (3) |
H53X | 0.3323 | 0.9209 | 1.0863 | 0.097* | 0.168 (3) |
H53Y | 0.3860 | 0.8622 | 1.1051 | 0.097* | 0.168 (3) |
C54C | 0.3506 (5) | 0.9773 (4) | 1.0210 (4) | 0.0650 (16)* | 0.335 (7) |
H54S | 0.3723 | 1.0138 | 1.0456 | 0.097* | 0.168 (3) |
H54T | 0.3098 | 0.9854 | 1.0147 | 0.097* | 0.168 (3) |
H54U | 0.3594 | 0.9884 | 0.9930 | 0.097* | 0.168 (3) |
H54V | 0.3221 | 0.9779 | 0.9900 | 0.097* | 0.168 (3) |
H54X | 0.3846 | 1.0064 | 1.0208 | 0.097* | 0.168 (3) |
H54Y | 0.3349 | 1.0034 | 1.0425 | 0.097* | 0.168 (3) |
C55 | 0.20850 (16) | 0.8105 (2) | 0.89028 (15) | 0.0409 (9) | |
C56 | 0.15299 (17) | 0.8509 (2) | 0.86102 (16) | 0.0743 (16) | |
C57 | 0.1577 (4) | 0.8881 (5) | 0.8177 (2) | 0.157 (4)* | |
H57A | 0.1672 | 0.8463 | 0.7992 | 0.235* | 0.5 |
H57B | 0.1875 | 0.9292 | 0.8261 | 0.235* | 0.5 |
H57C | 0.1213 | 0.9129 | 0.7997 | 0.235* | 0.5 |
H57D | 0.1502 | 0.9460 | 0.8175 | 0.235* | 0.5 |
H57E | 0.1298 | 0.8631 | 0.7906 | 0.235* | 0.5 |
H57F | 0.1960 | 0.8794 | 0.8169 | 0.235* | 0.5 |
C58 | 0.1060 (2) | 0.7872 (3) | 0.8479 (2) | 0.091 (2) | |
H58A | 0.1022 | 0.7644 | 0.8760 | 0.136* | 0.5 |
H58B | 0.1159 | 0.7444 | 0.8302 | 0.136* | 0.5 |
H58C | 0.0700 | 0.8119 | 0.8292 | 0.136* | 0.5 |
H58D | 0.0899 | 0.7827 | 0.8143 | 0.136* | 0.5 |
H58E | 0.0761 | 0.8028 | 0.8601 | 0.136* | 0.5 |
H58F | 0.1221 | 0.7352 | 0.8610 | 0.136* | 0.5 |
C59 | 0.1383 (3) | 0.9151 (3) | 0.8903 (2) | 0.151 (4) | |
H59A | 0.1352 | 0.8903 | 0.9181 | 0.226* | 0.5 |
H59B | 0.1020 | 0.9403 | 0.8726 | 0.226* | 0.5 |
H59C | 0.1683 | 0.9560 | 0.8991 | 0.226* | 0.5 |
H59D | 0.1351 | 0.9674 | 0.8751 | 0.226* | 0.5 |
H59E | 0.1683 | 0.9175 | 0.9206 | 0.226* | 0.5 |
H59F | 0.1020 | 0.9017 | 0.8941 | 0.226* | 0.5 |
C60 | 0.15309 (16) | 0.6969 (2) | 1.00217 (13) | 0.0397 (9) | |
C61 | 0.11681 (14) | 0.7518 (2) | 1.01990 (11) | 0.0523 (11) | |
C62 | 0.06401 (15) | 0.7741 (3) | 0.97926 (12) | 0.0707 (15) | |
H62A | 0.0379 | 0.8049 | 0.9903 | 0.106* | |
H62B | 0.0451 | 0.7250 | 0.9640 | 0.106* | |
H62C | 0.0751 | 0.8066 | 0.9573 | 0.106* | |
C63 | 0.14945 (18) | 0.8273 (2) | 1.04126 (16) | 0.0754 (16) | |
H63A | 0.1324 | 0.8512 | 1.0625 | 0.113* | |
H63B | 0.1477 | 0.8660 | 1.0169 | 0.113* | |
H63C | 0.1892 | 0.8134 | 1.0582 | 0.113* | |
C64 | 0.0995 (2) | 0.7057 (3) | 1.05561 (13) | 0.0701 (15) | |
H64A | 0.1316 | 0.7040 | 1.0847 | 0.105* | |
H64B | 0.0886 | 0.6508 | 1.0447 | 0.105* | |
H64C | 0.0672 | 0.7327 | 1.0604 | 0.105* | |
C65 | 0.27722 (15) | 0.5547 (2) | 1.02977 (12) | 0.0364 (8) | |
C66 | 0.31785 (15) | 0.5109 (2) | 1.07046 (13) | 0.0564 (11) | |
C67 | 0.37869 (17) | 0.5369 (4) | 1.0783 (2) | 0.132 (4) | |
H67A | 0.3925 | 0.5097 | 1.0560 | 0.198* | |
H67B | 0.4029 | 0.5225 | 1.1096 | 0.198* | |
H67C | 0.3799 | 0.5952 | 1.0742 | 0.198* | |
C68 | 0.3008 (3) | 0.5324 (5) | 1.11154 (17) | 0.197 (6) | |
H68A | 0.3258 | 0.5750 | 1.1293 | 0.295* | |
H68B | 0.3043 | 0.4849 | 1.1310 | 0.295* | |
H68C | 0.2613 | 0.5512 | 1.1008 | 0.295* | |
C69 | 0.3122 (2) | 0.4206 (2) | 1.0618 (2) | 0.125 (3) | |
H69A | 0.2722 | 0.4070 | 1.0461 | 0.188* | |
H69B | 0.3266 | 0.3920 | 1.0912 | 0.188* | |
H69C | 0.3344 | 0.4049 | 1.0424 | 0.188* | |
C70 | 0.12008 (16) | 0.3914 (3) | 0.98684 (13) | 0.0451 (10) | |
C71 | 0.10375 (18) | 0.3528 (3) | 1.02488 (14) | 0.0772 (17) | |
C72 | 0.0477 (3) | 0.3984 (6) | 1.0183 (4) | 0.0837 (14)* | 0.466 (7) |
H72A | 0.0207 | 0.3881 | 0.9873 | 0.126* | 0.233 (3) |
H72B | 0.0554 | 0.4562 | 1.0222 | 0.126* | 0.233 (3) |
H72C | 0.0314 | 0.3798 | 1.0412 | 0.126* | 0.233 (3) |
H72D | 0.0510 | 0.4279 | 1.0465 | 0.126* | 0.233 (3) |
H72E | 0.0163 | 0.3598 | 1.0116 | 0.126* | 0.233 (3) |
H72F | 0.0402 | 0.4363 | 0.9926 | 0.126* | 0.233 (3) |
C73 | 0.0913 (5) | 0.2634 (3) | 1.0207 (4) | 0.0837 (14)* | 0.466 (7) |
H73A | 0.0629 | 0.2519 | 0.9905 | 0.126* | 0.233 (3) |
H73B | 0.0766 | 0.2467 | 1.0449 | 0.126* | 0.233 (3) |
H73C | 0.1264 | 0.2339 | 1.0241 | 0.126* | 0.233 (3) |
H73D | 0.1144 | 0.2364 | 1.0492 | 0.126* | 0.233 (3) |
H73E | 0.1007 | 0.2416 | 0.9948 | 0.126* | 0.233 (3) |
H73F | 0.0509 | 0.2545 | 1.0156 | 0.126* | 0.233 (3) |
C74 | 0.1456 (4) | 0.3734 (6) | 1.0723 (2) | 0.0837 (14)* | 0.466 (7) |
H74A | 0.1690 | 0.4192 | 1.0698 | 0.126* | 0.233 (3) |
H74B | 0.1701 | 0.3270 | 1.0848 | 0.126* | 0.233 (3) |
H74C | 0.1246 | 0.3874 | 1.0928 | 0.126* | 0.233 (3) |
H74D | 0.1401 | 0.3365 | 1.0951 | 0.126* | 0.233 (3) |
H74E | 0.1391 | 0.4288 | 1.0802 | 0.126* | 0.233 (3) |
H74F | 0.1845 | 0.3683 | 1.0721 | 0.126* | 0.233 (3) |
C72A | 0.0746 (4) | 0.4046 (5) | 1.0501 (3) | 0.0837 (14)* | 0.534 (7) |
H72G | 0.1025 | 0.4408 | 1.0711 | 0.126* | 0.267 (3) |
H72H | 0.0577 | 0.3704 | 1.0678 | 0.126* | 0.267 (3) |
H72I | 0.0447 | 0.4364 | 1.0278 | 0.126* | 0.267 (3) |
H72J | 0.0341 | 0.3909 | 1.0400 | 0.126* | 0.267 (3) |
H72K | 0.0789 | 0.4614 | 1.0434 | 0.126* | 0.267 (3) |
H72L | 0.0919 | 0.3953 | 1.0833 | 0.126* | 0.267 (3) |
C73A | 0.0686 (4) | 0.2774 (4) | 1.0060 (4) | 0.0837 (14)* | 0.534 (7) |
H73G | 0.0850 | 0.2485 | 0.9859 | 0.126* | 0.267 (3) |
H73H | 0.0294 | 0.2928 | 0.9884 | 0.126* | 0.267 (3) |
H73I | 0.0689 | 0.2425 | 1.0316 | 0.126* | 0.267 (3) |
H73J | 0.0372 | 0.2740 | 1.0181 | 0.126* | 0.267 (3) |
H73K | 0.0928 | 0.2297 | 1.0156 | 0.126* | 0.267 (3) |
H73L | 0.0533 | 0.2800 | 0.9723 | 0.126* | 0.267 (3) |
C74A | 0.1621 (2) | 0.3256 (6) | 1.0585 (3) | 0.0837 (14)* | 0.534 (7) |
H74G | 0.1788 | 0.2863 | 1.0432 | 0.126* | 0.267 (3) |
H74H | 0.1573 | 0.3009 | 1.0857 | 0.126* | 0.267 (3) |
H74I | 0.1874 | 0.3722 | 1.0679 | 0.126* | 0.267 (3) |
H74J | 0.1702 | 0.3533 | 1.0880 | 0.126* | 0.267 (3) |
H74K | 0.1917 | 0.3387 | 1.0455 | 0.126* | 0.267 (3) |
H74L | 0.1616 | 0.2674 | 1.0633 | 0.126* | 0.267 (3) |
C75 | 0.06324 (14) | 0.4995 (2) | 0.87626 (12) | 0.0340 (8) | |
C76 | 0.00519 (14) | 0.52147 (19) | 0.84183 (11) | 0.0484 (10) | |
C77 | 0.0025 (2) | 0.4918 (3) | 0.79454 (13) | 0.091 (2) | |
H77A | −0.0346 | 0.5055 | 0.7718 | 0.136* | 0.5 |
H77B | 0.0076 | 0.4334 | 0.7954 | 0.136* | 0.5 |
H77C | 0.0327 | 0.5174 | 0.7860 | 0.136* | 0.5 |
H77D | 0.0384 | 0.4653 | 0.7970 | 0.136* | 0.5 |
H77E | −0.0038 | 0.5375 | 0.7734 | 0.136* | 0.5 |
H77F | −0.0289 | 0.4535 | 0.7828 | 0.136* | 0.5 |
C78 | −0.00507 (18) | 0.61163 (19) | 0.84058 (16) | 0.0627 (13) | |
H78A | −0.0423 | 0.6238 | 0.8176 | 0.094* | 0.5 |
H78B | 0.0247 | 0.6393 | 0.8324 | 0.094* | 0.5 |
H78C | −0.0042 | 0.6299 | 0.8710 | 0.094* | 0.5 |
H78D | 0.0277 | 0.6382 | 0.8630 | 0.094* | 0.5 |
H78E | −0.0392 | 0.6227 | 0.8483 | 0.094* | 0.5 |
H78F | −0.0103 | 0.6321 | 0.8097 | 0.094* | 0.5 |
C79 | −0.03902 (18) | 0.4780 (3) | 0.85693 (19) | 0.0847 (19) | |
H79A | −0.0771 | 0.4897 | 0.8352 | 0.127* | 0.5 |
H79B | −0.0363 | 0.4964 | 0.8877 | 0.127* | 0.5 |
H79C | −0.0321 | 0.4200 | 0.8576 | 0.127* | 0.5 |
H79D | −0.0199 | 0.4477 | 0.8852 | 0.127* | 0.5 |
H79E | −0.0607 | 0.4410 | 0.8326 | 0.127* | 0.5 |
H79F | −0.0649 | 0.5174 | 0.8627 | 0.127* | 0.5 |
C80 | 0.07918 (15) | 0.2393 (2) | 0.83748 (12) | 0.0347 (8) | |
C81 | 0.02694 (14) | 0.1868 (2) | 0.82731 (11) | 0.0472 (10) | |
C82 | −0.01437 (19) | 0.2053 (3) | 0.77927 (13) | 0.0852 (19) | |
H82A | −0.0482 | 0.1714 | 0.7728 | 0.128* | 0.5 |
H82B | 0.0040 | 0.1945 | 0.7565 | 0.128* | 0.5 |
H82C | −0.0255 | 0.2620 | 0.7776 | 0.128* | 0.5 |
H82D | 0.0018 | 0.2472 | 0.7651 | 0.128* | 0.5 |
H82E | −0.0505 | 0.2241 | 0.7814 | 0.128* | 0.5 |
H82F | −0.0210 | 0.1566 | 0.7604 | 0.128* | 0.5 |
C83 | −0.0021 (2) | 0.1998 (3) | 0.86267 (15) | 0.0834 (18) | |
H83A | −0.0355 | 0.1648 | 0.8555 | 0.125* | 0.5 |
H83B | −0.0139 | 0.2561 | 0.8619 | 0.125* | 0.5 |
H83C | 0.0246 | 0.1869 | 0.8934 | 0.125* | 0.5 |
H83D | 0.0189 | 0.2404 | 0.8850 | 0.125* | 0.5 |
H83E | −0.0026 | 0.1492 | 0.8787 | 0.125* | 0.5 |
H83F | −0.0411 | 0.2183 | 0.8471 | 0.125* | 0.5 |
C84 | 0.0481 (2) | 0.1007 (2) | 0.8294 (2) | 0.097 (2) | |
H84A | 0.0160 | 0.0636 | 0.8235 | 0.145* | 0.5 |
H84B | 0.0759 | 0.0901 | 0.8601 | 0.145* | 0.5 |
H84C | 0.0661 | 0.0930 | 0.8061 | 0.145* | 0.5 |
H84D | 0.0894 | 0.1009 | 0.8363 | 0.145* | 0.5 |
H84E | 0.0294 | 0.0744 | 0.7997 | 0.145* | 0.5 |
H84F | 0.0392 | 0.0715 | 0.8536 | 0.145* | 0.5 |
C85 | 0.23199 (15) | 0.2428 (2) | 0.90543 (12) | 0.0336 (8) | |
C86 | 0.2754 (3) | 0.1838 (4) | 0.93333 (18) | 0.0495 (16) | 0.795 (11) |
C87 | 0.2959 (3) | 0.2018 (5) | 0.98481 (16) | 0.086 (3) | 0.795 (11) |
H87A | 0.3104 | 0.2569 | 0.9902 | 0.129* | 0.397 (5) |
H87B | 0.3263 | 0.1642 | 1.0010 | 0.129* | 0.397 (5) |
H87C | 0.2642 | 0.1958 | 0.9963 | 0.129* | 0.397 (5) |
H87D | 0.2902 | 0.1543 | 1.0015 | 0.129* | 0.397 (5) |
H87E | 0.2743 | 0.2471 | 0.9907 | 0.129* | 0.397 (5) |
H87F | 0.3364 | 0.2155 | 0.9953 | 0.129* | 0.397 (5) |
C88 | 0.2485 (4) | 0.1004 (4) | 0.9244 (3) | 0.188 (9) | 0.795 (11) |
H88A | 0.2371 | 0.0880 | 0.8915 | 0.282* | 0.397 (5) |
H88B | 0.2150 | 0.0992 | 0.9340 | 0.282* | 0.397 (5) |
H88C | 0.2762 | 0.0604 | 0.9420 | 0.282* | 0.397 (5) |
H88D | 0.2484 | 0.0771 | 0.9535 | 0.282* | 0.397 (5) |
H88E | 0.2705 | 0.0658 | 0.9110 | 0.282* | 0.397 (5) |
H88F | 0.2094 | 0.1046 | 0.9030 | 0.282* | 0.397 (5) |
C89 | 0.3267 (3) | 0.1853 (7) | 0.9170 (2) | 0.127 (5) | 0.795 (11) |
H89A | 0.3139 | 0.1756 | 0.8837 | 0.190* | 0.397 (5) |
H89B | 0.3537 | 0.1434 | 0.9330 | 0.190* | 0.397 (5) |
H89C | 0.3453 | 0.2380 | 0.9238 | 0.190* | 0.397 (5) |
H89D | 0.3614 | 0.1957 | 0.9433 | 0.190* | 0.397 (5) |
H89E | 0.3215 | 0.2279 | 0.8940 | 0.190* | 0.397 (5) |
H89F | 0.3300 | 0.1333 | 0.9032 | 0.190* | 0.397 (5) |
C86A | 0.2749 (15) | 0.175 (2) | 0.9396 (13) | 0.0495 (16) | 0.205 (11) |
C87A | 0.3255 (6) | 0.2222 (13) | 0.9705 (6) | 0.071 (6)* | 0.205 (11) |
H87G | 0.3419 | 0.2541 | 0.9515 | 0.106* | 0.103 (5) |
H87H | 0.3542 | 0.1849 | 0.9896 | 0.106* | 0.103 (5) |
H87I | 0.3131 | 0.2580 | 0.9904 | 0.106* | 0.103 (5) |
H87J | 0.3309 | 0.2105 | 1.0028 | 0.106* | 0.103 (5) |
H87K | 0.3186 | 0.2798 | 0.9647 | 0.106* | 0.103 (5) |
H87L | 0.3597 | 0.2067 | 0.9639 | 0.106* | 0.103 (5) |
C88A | 0.2369 (8) | 0.1422 (13) | 0.9557 (7) | 0.071 (6)* | 0.205 (11) |
H88G | 0.2547 | 0.0980 | 0.9766 | 0.106* | 0.103 (5) |
H88H | 0.2048 | 0.1214 | 0.9299 | 0.106* | 0.103 (5) |
H88I | 0.2233 | 0.1829 | 0.9723 | 0.106* | 0.103 (5) |
H88J | 0.2005 | 0.1702 | 0.9426 | 0.106* | 0.103 (5) |
H88K | 0.2504 | 0.1468 | 0.9893 | 0.106* | 0.103 (5) |
H88L | 0.2319 | 0.0853 | 0.9470 | 0.106* | 0.103 (5) |
C89A | 0.2964 (9) | 0.1227 (11) | 0.9063 (7) | 0.071 (6)* | 0.205 (11) |
H89G | 0.3237 | 0.1538 | 0.8968 | 0.106* | 0.103 (5) |
H89H | 0.2640 | 0.1078 | 0.8791 | 0.106* | 0.103 (5) |
H89I | 0.3148 | 0.0739 | 0.9224 | 0.106* | 0.103 (5) |
H89J | 0.2779 | 0.0699 | 0.9020 | 0.106* | 0.103 (5) |
H89K | 0.3377 | 0.1159 | 0.9197 | 0.106* | 0.103 (5) |
H89L | 0.2868 | 0.1497 | 0.8764 | 0.106* | 0.103 (5) |
C4 | 0.3205 (6) | 0.4320 (8) | 0.9178 (5) | 0.0618 (16)* | 0.358 (5) |
H4A | 0.3044 | 0.4314 | 0.9426 | 0.093* | 0.358 (5) |
H4B | 0.3621 | 0.4325 | 0.9312 | 0.093* | 0.358 (5) |
H4C | 0.3080 | 0.3839 | 0.8987 | 0.093* | 0.358 (5) |
C3 | 0.3009 (5) | 0.5039 (9) | 0.8895 (6) | 0.0519 (13)* | 0.358 (5) |
H3A | 0.3080 | 0.5510 | 0.9102 | 0.062* | 0.358 (5) |
H3B | 0.3247 | 0.5105 | 0.8699 | 0.062* | 0.358 (5) |
N1 | 0.2423 (4) | 0.5058 (7) | 0.8601 (3) | 0.0486 (16)* | 0.358 (5) |
H1A | 0.2195 | 0.4988 | 0.8804 | 0.058* | 0.358 (5) |
H1B | 0.2359 | 0.4571 | 0.8406 | 0.058* | 0.358 (5) |
C1 | 0.2172 (5) | 0.5716 (10) | 0.8299 (5) | 0.0519 (13)* | 0.358 (5) |
H1C | 0.2389 | 0.5786 | 0.8087 | 0.062* | 0.358 (5) |
H1D | 0.2230 | 0.6209 | 0.8489 | 0.062* | 0.358 (5) |
C2 | 0.1568 (5) | 0.5678 (9) | 0.8017 (5) | 0.0618 (16)* | 0.358 (5) |
H2A | 0.1488 | 0.5166 | 0.7850 | 0.093* | 0.358 (5) |
H2B | 0.1474 | 0.6123 | 0.7796 | 0.093* | 0.358 (5) |
H2C | 0.1337 | 0.5719 | 0.8216 | 0.093* | 0.358 (5) |
C4A | 0.3448 (8) | 0.5013 (13) | 0.9315 (6) | 0.0618 (16)* | 0.273 (10) |
H4A1 | 0.3719 | 0.5387 | 0.9257 | 0.093* | 0.273 (10) |
H4A2 | 0.3635 | 0.4496 | 0.9418 | 0.093* | 0.273 (10) |
H4A3 | 0.3315 | 0.5235 | 0.9554 | 0.093* | 0.273 (10) |
C3A | 0.2962 (12) | 0.4898 (13) | 0.8890 (9) | 0.0519 (13)* | 0.273 (10) |
H3A1 | 0.3102 | 0.4631 | 0.8663 | 0.062* | 0.273 (10) |
H3A2 | 0.2694 | 0.4524 | 0.8957 | 0.062* | 0.273 (10) |
N1A | 0.2651 (6) | 0.5603 (9) | 0.8677 (5) | 0.0486 (16)* | 0.273 (10) |
H1A1 | 0.2533 | 0.5883 | 0.8912 | 0.058* | 0.273 (10) |
H1A2 | 0.2920 | 0.5964 | 0.8599 | 0.058* | 0.273 (10) |
C1A | 0.2155 (10) | 0.5527 (12) | 0.8270 (8) | 0.0519 (13)* | 0.273 (10) |
H1A3 | 0.1882 | 0.5163 | 0.8339 | 0.062* | 0.273 (10) |
H1A4 | 0.2268 | 0.5271 | 0.8025 | 0.062* | 0.273 (10) |
C2A | 0.1866 (9) | 0.6286 (11) | 0.8093 (7) | 0.0618 (16)* | 0.273 (10) |
H2A1 | 0.1777 | 0.6565 | 0.8340 | 0.093* | 0.273 (10) |
H2A2 | 0.1513 | 0.6176 | 0.7838 | 0.093* | 0.273 (10) |
H2A3 | 0.2114 | 0.6624 | 0.7984 | 0.093* | 0.273 (10) |
C4B | 0.3284 (7) | 0.4739 (11) | 0.9374 (4) | 0.0618 (16)* | 0.367 (10) |
H4B1 | 0.3311 | 0.5246 | 0.9542 | 0.093* | 0.367 (10) |
H4B2 | 0.3667 | 0.4529 | 0.9426 | 0.093* | 0.367 (10) |
H4B3 | 0.3066 | 0.4348 | 0.9483 | 0.093* | 0.367 (10) |
C3B | 0.2997 (8) | 0.4881 (12) | 0.8880 (5) | 0.0519 (13)* | 0.367 (10) |
H3B1 | 0.3283 | 0.5082 | 0.8750 | 0.062* | 0.367 (10) |
H3B2 | 0.2857 | 0.4359 | 0.8731 | 0.062* | 0.367 (10) |
N1B | 0.2529 (5) | 0.5436 (8) | 0.8757 (4) | 0.0486 (16)* | 0.367 (10) |
H1B1 | 0.2681 | 0.5960 | 0.8897 | 0.058* | 0.367 (10) |
H1B2 | 0.2264 | 0.5250 | 0.8912 | 0.058* | 0.367 (10) |
C1B | 0.2194 (8) | 0.5587 (12) | 0.8284 (5) | 0.0519 (13)* | 0.367 (10) |
H1B3 | 0.2027 | 0.5072 | 0.8140 | 0.062* | 0.367 (10) |
H1B4 | 0.2451 | 0.5777 | 0.8123 | 0.062* | 0.367 (10) |
C2B | 0.1733 (6) | 0.6173 (9) | 0.8204 (6) | 0.0618 (16)* | 0.367 (10) |
H2B1 | 0.1439 | 0.5952 | 0.8314 | 0.093* | 0.367 (10) |
H2B2 | 0.1568 | 0.6289 | 0.7874 | 0.093* | 0.367 (10) |
H2B3 | 0.1885 | 0.6670 | 0.8372 | 0.093* | 0.367 (10) |
O99 | 0.0290 (2) | 0.0136 (4) | 1.0085 (2) | 0.144 (2)* | |
C99 | 0.0510 (6) | 0.0261 (8) | 0.9710 (5) | 0.169 (4)* | |
O98 | 0.0228 (7) | −0.0007 (10) | 0.9388 (6) | 0.167 (5)* | 0.5 |
C98 | 0.1063 (8) | 0.0493 (12) | 0.9925 (7) | 0.135 (6)* | 0.5 |
H98A | 0.1311 | 0.0020 | 0.9982 | 0.202* | 0.5 |
H98B | 0.1101 | 0.0753 | 1.0218 | 0.202* | 0.5 |
H98C | 0.1174 | 0.0872 | 0.9728 | 0.202* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cr1 | 0.0330 (3) | 0.0274 (3) | 0.0262 (3) | −0.0042 (2) | 0.0089 (2) | −0.0008 (2) |
Co1 | 0.0330 (3) | 0.0274 (3) | 0.0262 (3) | −0.0042 (2) | 0.0089 (2) | −0.0008 (2) |
Cr2 | 0.0273 (3) | 0.0302 (3) | 0.0233 (3) | −0.0027 (2) | 0.0055 (2) | −0.0004 (2) |
Co2 | 0.0273 (3) | 0.0302 (3) | 0.0233 (3) | −0.0027 (2) | 0.0055 (2) | −0.0004 (2) |
Cr3 | 0.0357 (3) | 0.0322 (3) | 0.0246 (3) | −0.0078 (2) | 0.0082 (2) | −0.0023 (2) |
Cr4 | 0.0309 (3) | 0.0309 (3) | 0.0271 (3) | −0.0048 (2) | 0.0070 (2) | −0.0017 (2) |
Cr5 | 0.0272 (3) | 0.0293 (3) | 0.0414 (4) | −0.0028 (2) | 0.0094 (2) | −0.0036 (2) |
Co5 | 0.0272 (3) | 0.0293 (3) | 0.0414 (4) | −0.0028 (2) | 0.0094 (2) | −0.0036 (2) |
Cr6 | 0.0308 (3) | 0.0323 (3) | 0.0371 (3) | −0.0004 (2) | 0.0102 (2) | −0.0071 (2) |
Co6 | 0.0308 (3) | 0.0323 (3) | 0.0371 (3) | −0.0004 (2) | 0.0102 (2) | −0.0071 (2) |
Cr7 | 0.0273 (3) | 0.0385 (3) | 0.0260 (3) | −0.0045 (2) | 0.0080 (2) | −0.0086 (2) |
Cr8 | 0.0308 (3) | 0.0331 (3) | 0.0266 (3) | −0.0054 (2) | 0.0087 (2) | −0.0018 (2) |
Co8 | 0.0308 (3) | 0.0331 (3) | 0.0266 (3) | −0.0054 (2) | 0.0087 (2) | −0.0018 (2) |
F1 | 0.0298 (10) | 0.0367 (11) | 0.0225 (9) | −0.0052 (8) | 0.0053 (8) | −0.0011 (8) |
F2 | 0.0305 (10) | 0.0314 (10) | 0.0289 (10) | −0.0020 (8) | 0.0068 (8) | 0.0000 (8) |
F3 | 0.0369 (10) | 0.0320 (10) | 0.0261 (9) | −0.0039 (8) | 0.0077 (8) | −0.0016 (8) |
F4 | 0.0281 (10) | 0.0354 (11) | 0.0349 (10) | −0.0021 (8) | 0.0052 (8) | −0.0004 (8) |
F5 | 0.0343 (10) | 0.0296 (10) | 0.0389 (11) | −0.0027 (8) | 0.0094 (9) | −0.0037 (8) |
F6 | 0.0293 (10) | 0.0359 (11) | 0.0311 (10) | −0.0029 (8) | 0.0065 (8) | −0.0074 (8) |
F7 | 0.0293 (10) | 0.0380 (11) | 0.0289 (10) | −0.0032 (8) | 0.0088 (8) | −0.0046 (8) |
F8 | 0.0341 (10) | 0.0307 (10) | 0.0274 (9) | −0.0044 (8) | 0.0097 (8) | 0.0000 (8) |
O10 | 0.0307 (12) | 0.0387 (14) | 0.0295 (12) | 0.0003 (10) | 0.0073 (10) | −0.0018 (10) |
O11 | 0.0379 (13) | 0.0311 (13) | 0.0359 (13) | −0.0056 (10) | 0.0116 (11) | −0.0045 (10) |
O12 | 0.0352 (13) | 0.0316 (13) | 0.0353 (13) | −0.0012 (11) | 0.0078 (11) | −0.0021 (10) |
O13 | 0.0277 (12) | 0.0374 (13) | 0.0248 (11) | −0.0022 (10) | 0.0035 (9) | 0.0003 (10) |
O20 | 0.0361 (13) | 0.0368 (13) | 0.0278 (12) | −0.0028 (10) | 0.0104 (10) | −0.0031 (10) |
O21 | 0.0553 (16) | 0.0434 (15) | 0.0290 (13) | −0.0133 (13) | 0.0148 (12) | −0.0052 (11) |
O22 | 0.0292 (12) | 0.0406 (14) | 0.0294 (12) | −0.0002 (10) | 0.0041 (10) | 0.0024 (10) |
O23 | 0.0306 (12) | 0.0378 (14) | 0.0358 (13) | −0.0017 (10) | 0.0097 (10) | −0.0058 (11) |
O30 | 0.0518 (16) | 0.0487 (16) | 0.0335 (13) | −0.0180 (13) | 0.0197 (12) | −0.0085 (12) |
O31 | 0.0405 (14) | 0.0516 (16) | 0.0399 (14) | −0.0122 (12) | 0.0191 (12) | −0.0127 (12) |
O32 | 0.0486 (16) | 0.0382 (15) | 0.0315 (13) | −0.0079 (12) | −0.0007 (11) | 0.0043 (11) |
O33 | 0.0519 (16) | 0.0372 (14) | 0.0292 (13) | −0.0054 (12) | 0.0052 (12) | 0.0042 (11) |
O40 | 0.0327 (13) | 0.0406 (14) | 0.0346 (13) | 0.0049 (11) | 0.0023 (10) | −0.0061 (11) |
O41 | 0.0298 (12) | 0.0357 (13) | 0.0374 (13) | 0.0000 (10) | 0.0074 (10) | −0.0057 (11) |
O42 | 0.0417 (14) | 0.0350 (14) | 0.0427 (14) | −0.0074 (11) | 0.0153 (12) | −0.0020 (11) |
O43 | 0.0381 (14) | 0.0319 (14) | 0.0619 (17) | −0.0023 (11) | 0.0187 (13) | 0.0021 (12) |
O50 | 0.0393 (15) | 0.0390 (15) | 0.0512 (16) | 0.0017 (12) | 0.0105 (13) | 0.0082 (12) |
O51 | 0.0365 (14) | 0.0341 (14) | 0.0450 (15) | 0.0085 (11) | 0.0099 (12) | 0.0006 (12) |
O52 | 0.0394 (15) | 0.0336 (14) | 0.0628 (19) | −0.0088 (11) | 0.0142 (13) | −0.0127 (13) |
O53 | 0.0582 (18) | 0.0387 (15) | 0.0422 (15) | −0.0086 (13) | 0.0111 (13) | −0.0119 (12) |
O60 | 0.0354 (14) | 0.0483 (16) | 0.0437 (15) | −0.0014 (12) | 0.0118 (12) | −0.0165 (12) |
O61 | 0.0342 (14) | 0.0612 (18) | 0.0464 (15) | −0.0052 (13) | 0.0162 (12) | −0.0225 (14) |
O62 | 0.0285 (13) | 0.0487 (16) | 0.0399 (14) | −0.0031 (11) | 0.0055 (11) | −0.0057 (12) |
O63 | 0.0352 (14) | 0.0518 (16) | 0.0294 (12) | −0.0073 (12) | 0.0080 (11) | −0.0040 (11) |
O70 | 0.0331 (13) | 0.0422 (15) | 0.0388 (14) | −0.0020 (11) | 0.0078 (11) | −0.0084 (12) |
O71 | 0.0276 (12) | 0.0416 (15) | 0.0352 (13) | −0.0034 (11) | 0.0072 (10) | −0.0020 (11) |
O72 | 0.0379 (14) | 0.063 (2) | 0.0375 (14) | −0.0115 (13) | 0.0183 (12) | −0.0113 (13) |
O73 | 0.0500 (16) | 0.0498 (16) | 0.0381 (14) | −0.0063 (13) | 0.0196 (13) | 0.0046 (13) |
O80 | 0.0391 (14) | 0.0373 (14) | 0.0319 (13) | −0.0097 (11) | 0.0104 (11) | −0.0004 (11) |
O81 | 0.0417 (14) | 0.0401 (14) | 0.0318 (13) | −0.0126 (11) | 0.0095 (11) | −0.0035 (11) |
O82 | 0.0395 (14) | 0.0398 (14) | 0.0278 (12) | −0.0026 (11) | 0.0046 (11) | 0.0000 (11) |
O83 | 0.0407 (14) | 0.0306 (13) | 0.0296 (12) | 0.0014 (10) | 0.0087 (11) | 0.0033 (10) |
C10 | 0.0347 (18) | 0.0317 (18) | 0.0272 (17) | 0.0005 (15) | 0.0044 (14) | −0.0003 (14) |
C15 | 0.0322 (18) | 0.0270 (17) | 0.0271 (16) | −0.0029 (14) | 0.0054 (14) | −0.0039 (13) |
C16 | 0.030 (3) | 0.040 (3) | 0.034 (3) | 0.0073 (19) | 0.0005 (18) | 0.005 (2) |
C17 | 0.034 (3) | 0.123 (6) | 0.063 (4) | 0.018 (3) | 0.001 (3) | 0.027 (4) |
C18 | 0.074 (4) | 0.135 (7) | 0.034 (3) | 0.041 (5) | −0.013 (3) | −0.020 (4) |
C19 | 0.080 (5) | 0.063 (4) | 0.105 (6) | −0.003 (4) | −0.020 (4) | 0.045 (4) |
C20 | 0.0344 (18) | 0.043 (2) | 0.0277 (17) | −0.0071 (16) | 0.0095 (15) | −0.0026 (16) |
C21 | 0.063 (3) | 0.053 (2) | 0.033 (2) | −0.014 (2) | 0.0219 (19) | −0.0097 (18) |
C22 | 0.154 (6) | 0.067 (3) | 0.060 (3) | −0.047 (4) | 0.064 (4) | −0.036 (3) |
C23 | 0.059 (3) | 0.131 (5) | 0.027 (2) | −0.002 (3) | 0.005 (2) | −0.010 (3) |
C24 | 0.065 (3) | 0.063 (3) | 0.050 (2) | 0.003 (2) | 0.035 (2) | 0.002 (2) |
C25 | 0.0290 (18) | 0.040 (2) | 0.0299 (17) | 0.0032 (15) | 0.0070 (14) | −0.0091 (15) |
C26 | 0.0304 (19) | 0.052 (2) | 0.044 (2) | 0.0073 (17) | 0.0015 (16) | −0.0071 (19) |
C27 | 0.038 (2) | 0.071 (3) | 0.100 (4) | 0.013 (2) | 0.020 (3) | 0.009 (3) |
C28 | 0.075 (4) | 0.111 (5) | 0.053 (3) | 0.031 (3) | −0.027 (3) | −0.036 (3) |
C29 | 0.048 (3) | 0.079 (4) | 0.069 (3) | 0.014 (2) | 0.003 (2) | 0.027 (3) |
C30 | 0.047 (2) | 0.043 (2) | 0.0317 (18) | −0.0076 (17) | 0.0162 (17) | −0.0004 (16) |
C31 | 0.053 (2) | 0.061 (3) | 0.041 (2) | −0.015 (2) | 0.0265 (19) | −0.0061 (19) |
C32 | 0.070 (3) | 0.055 (3) | 0.047 (2) | −0.016 (2) | 0.035 (2) | −0.009 (2) |
C33 | 0.058 (3) | 0.167 (7) | 0.091 (4) | 0.028 (4) | 0.043 (3) | 0.048 (5) |
C34 | 0.104 (5) | 0.131 (6) | 0.086 (4) | −0.079 (4) | 0.069 (4) | −0.054 (4) |
C35 | 0.049 (2) | 0.041 (2) | 0.0338 (19) | −0.0048 (18) | 0.0057 (17) | 0.0075 (17) |
C37 | 0.068 (4) | 0.102 (6) | 0.050 (4) | −0.011 (4) | 0.008 (3) | 0.042 (4) |
C38 | 0.139 (9) | 0.056 (5) | 0.089 (6) | 0.043 (5) | −0.029 (6) | 0.003 (4) |
C39 | 0.039 (4) | 0.100 (6) | 0.062 (4) | 0.007 (3) | −0.002 (3) | 0.048 (4) |
C40 | 0.037 (2) | 0.034 (2) | 0.044 (2) | −0.0042 (16) | 0.0059 (17) | 0.0059 (17) |
C41 | 0.054 (3) | 0.031 (2) | 0.082 (4) | −0.008 (2) | 0.031 (3) | 0.003 (2) |
C42 | 0.129 (6) | 0.068 (4) | 0.098 (5) | −0.011 (4) | 0.060 (5) | 0.023 (4) |
C43 | 0.161 (8) | 0.027 (3) | 0.182 (9) | −0.021 (4) | 0.120 (7) | −0.009 (4) |
C44 | 0.062 (4) | 0.064 (4) | 0.166 (8) | −0.036 (3) | 0.025 (4) | −0.008 (4) |
C45 | 0.0318 (18) | 0.0327 (19) | 0.0329 (18) | −0.0004 (15) | 0.0043 (15) | 0.0007 (15) |
C46 | 0.041 (2) | 0.067 (3) | 0.045 (2) | 0.017 (2) | −0.0075 (19) | −0.017 (2) |
C47 | 0.035 (3) | 0.160 (8) | 0.110 (6) | 0.001 (4) | 0.008 (3) | −0.032 (5) |
C48 | 0.116 (6) | 0.071 (4) | 0.068 (4) | 0.037 (4) | −0.031 (4) | −0.004 (3) |
C49 | 0.064 (4) | 0.089 (5) | 0.065 (4) | 0.020 (3) | −0.031 (3) | −0.035 (3) |
C50 | 0.036 (2) | 0.035 (2) | 0.052 (2) | 0.0033 (16) | 0.0061 (18) | −0.0118 (18) |
C51 | 0.060 (3) | 0.046 (3) | 0.071 (3) | −0.005 (2) | 0.013 (2) | −0.026 (2) |
C55 | 0.0316 (19) | 0.0237 (18) | 0.063 (3) | −0.0015 (14) | 0.0110 (18) | −0.0009 (17) |
C56 | 0.051 (3) | 0.068 (3) | 0.100 (4) | 0.022 (2) | 0.021 (3) | 0.049 (3) |
C58 | 0.045 (3) | 0.098 (5) | 0.104 (5) | −0.001 (3) | −0.008 (3) | 0.005 (4) |
C59 | 0.093 (5) | 0.067 (4) | 0.243 (11) | 0.050 (4) | −0.006 (6) | −0.026 (5) |
C60 | 0.0335 (19) | 0.050 (2) | 0.0335 (19) | 0.0018 (17) | 0.0087 (15) | −0.0110 (17) |
C61 | 0.043 (2) | 0.068 (3) | 0.046 (2) | 0.010 (2) | 0.0150 (19) | −0.018 (2) |
C62 | 0.046 (3) | 0.095 (4) | 0.073 (3) | 0.025 (3) | 0.023 (2) | 0.000 (3) |
C63 | 0.078 (4) | 0.070 (3) | 0.083 (4) | 0.014 (3) | 0.033 (3) | −0.032 (3) |
C64 | 0.067 (3) | 0.105 (4) | 0.049 (3) | 0.008 (3) | 0.033 (2) | −0.013 (3) |
C65 | 0.0332 (19) | 0.042 (2) | 0.0322 (18) | −0.0003 (16) | 0.0094 (15) | −0.0093 (16) |
C66 | 0.046 (2) | 0.059 (3) | 0.052 (3) | 0.004 (2) | 0.002 (2) | 0.006 (2) |
C67 | 0.050 (3) | 0.118 (6) | 0.168 (8) | −0.011 (3) | −0.041 (4) | 0.065 (5) |
C68 | 0.232 (11) | 0.305 (14) | 0.029 (3) | 0.173 (11) | 0.013 (5) | 0.024 (5) |
C69 | 0.083 (5) | 0.065 (4) | 0.187 (8) | 0.002 (3) | −0.006 (5) | 0.049 (5) |
C70 | 0.036 (2) | 0.067 (3) | 0.0316 (19) | −0.0151 (19) | 0.0102 (16) | −0.0033 (19) |
C71 | 0.075 (3) | 0.120 (5) | 0.044 (3) | −0.035 (3) | 0.030 (2) | −0.003 (3) |
C75 | 0.0288 (17) | 0.045 (2) | 0.0306 (17) | −0.0020 (15) | 0.0127 (14) | −0.0015 (16) |
C76 | 0.036 (2) | 0.050 (2) | 0.047 (2) | 0.0027 (18) | −0.0021 (17) | −0.0007 (19) |
C77 | 0.100 (4) | 0.097 (5) | 0.042 (3) | 0.027 (4) | −0.019 (3) | −0.007 (3) |
C78 | 0.042 (2) | 0.058 (3) | 0.074 (3) | 0.006 (2) | 0.001 (2) | 0.007 (2) |
C79 | 0.030 (2) | 0.070 (4) | 0.142 (6) | 0.002 (2) | 0.014 (3) | 0.020 (4) |
C80 | 0.0353 (18) | 0.0292 (18) | 0.0362 (19) | −0.0043 (15) | 0.0080 (15) | 0.0019 (15) |
C81 | 0.044 (2) | 0.042 (2) | 0.051 (2) | −0.0178 (18) | 0.0115 (19) | −0.0031 (18) |
C82 | 0.048 (3) | 0.116 (5) | 0.071 (4) | −0.031 (3) | −0.006 (3) | 0.000 (3) |
C83 | 0.071 (4) | 0.101 (5) | 0.091 (4) | −0.046 (3) | 0.044 (3) | −0.022 (3) |
C84 | 0.091 (4) | 0.039 (3) | 0.161 (7) | −0.026 (3) | 0.044 (4) | −0.009 (3) |
C85 | 0.0358 (18) | 0.0309 (18) | 0.0325 (18) | −0.0043 (15) | 0.0096 (15) | 0.0044 (15) |
C86 | 0.057 (3) | 0.042 (3) | 0.036 (3) | 0.009 (2) | −0.001 (2) | 0.012 (2) |
C87 | 0.086 (5) | 0.114 (6) | 0.037 (3) | 0.051 (5) | −0.006 (3) | 0.011 (4) |
C88 | 0.202 (13) | 0.047 (5) | 0.178 (12) | −0.031 (6) | −0.112 (10) | 0.051 (6) |
C89 | 0.104 (7) | 0.186 (12) | 0.082 (6) | 0.101 (8) | 0.020 (5) | 0.027 (6) |
C86A | 0.057 (3) | 0.042 (3) | 0.036 (3) | 0.009 (2) | −0.001 (2) | 0.012 (2) |
Geometric parameters (Å, º) top
Cr1—F8 | 1.9437 (19) | C11A—C12A | 1.524 (3) |
Cr1—F1 | 1.9534 (19) | C11A—C14A | 1.524 (3) |
Cr1—O81 | 1.958 (3) | C11A—C13A | 1.528 (3) |
Cr1—O10 | 1.974 (2) | C15—C16A | 1.497 (16) |
Cr1—O83 | 1.976 (2) | C15—C16 | 1.524 (5) |
Cr1—O11 | 1.977 (2) | C16—C19 | 1.521 (3) |
Cr2—F1 | 1.9144 (19) | C16—C18 | 1.523 (3) |
Cr2—F2 | 1.931 (2) | C16—C17 | 1.524 (3) |
Cr2—O12 | 1.939 (2) | C16A—C18A | 1.525 (3) |
Cr2—O20 | 1.955 (2) | C16A—C19A | 1.525 (3) |
Cr2—O22 | 1.960 (2) | C16A—C17A | 1.525 (3) |
Cr2—O13 | 1.966 (2) | C20—C21 | 1.522 (5) |
Cr3—F2 | 1.9294 (19) | C21—C23 | 1.522 (3) |
Cr3—F3 | 1.9312 (19) | C21—C22 | 1.523 (3) |
Cr3—O21 | 1.957 (2) | C21—C24 | 1.524 (3) |
Cr3—O30 | 1.958 (3) | C25—C26 | 1.526 (5) |
Cr3—O32 | 1.959 (3) | C26—C29 | 1.520 (3) |
Cr3—O23 | 1.967 (3) | C26—C28 | 1.521 (3) |
Cr4—F4 | 1.925 (2) | C26—C27 | 1.527 (3) |
Cr4—F3 | 1.929 (2) | C30—C31 | 1.517 (5) |
Cr4—O40 | 1.948 (2) | C31—C34 | 1.520 (3) |
Cr4—O42 | 1.953 (3) | C31—C32 | 1.521 (3) |
Cr4—O31 | 1.955 (3) | C31—C33 | 1.522 (3) |
Cr4—O33 | 1.969 (2) | C35—C36 | 1.502 (6) |
Cr5—F5 | 1.943 (2) | C35—C36A | 1.648 (15) |
Cr5—F4 | 1.959 (2) | C36—C39 | 1.523 (3) |
Cr5—O43 | 1.965 (3) | C36—C38 | 1.523 (3) |
Cr5—O50 | 1.967 (3) | C36—C37 | 1.526 (3) |
Cr5—O52 | 1.969 (3) | C36A—C38A | 1.524 (3) |
Cr5—O41 | 2.000 (2) | C36A—C37A | 1.524 (3) |
Cr6—O53 | 1.953 (3) | C36A—C39A | 1.525 (3) |
Cr6—F5 | 1.958 (2) | C40—C41 | 1.520 (5) |
Cr6—F6 | 1.9660 (19) | C41—C43 | 1.517 (3) |
Cr6—O60 | 1.978 (3) | C41—C44 | 1.519 (3) |
Cr6—O62 | 1.978 (3) | C41—C42A | 1.525 (3) |
Cr6—O51 | 1.984 (3) | C41—C44A | 1.525 (3) |
Cr7—F6 | 1.938 (2) | C41—C43A | 1.526 (3) |
Cr7—O61 | 1.954 (3) | C41—C42 | 1.530 (3) |
Cr7—F7 | 1.956 (2) | C45—C46 | 1.510 (5) |
Cr7—O72 | 1.968 (3) | C46—C48 | 1.520 (3) |
Cr7—O63 | 1.978 (3) | C46—C49 | 1.524 (3) |
Cr7—O70 | 1.983 (3) | C46—C47A | 1.524 (3) |
Cr8—F7 | 1.934 (2) | C46—C49A | 1.524 (3) |
Cr8—F8 | 1.9426 (19) | C46—C48A | 1.525 (3) |
Cr8—O73 | 1.944 (3) | C46—C47 | 1.525 (3) |
Cr8—O71 | 1.965 (2) | C50—C51 | 1.520 (5) |
Cr8—O80 | 1.966 (2) | C51—C54A | 1.519 (2) |
Cr8—O82 | 1.967 (3) | C51—C54B | 1.521 (2) |
F1—N1 | 2.981 (12) | C51—C53A | 1.521 (2) |
F1—N1B | 3.730 (13) | C51—C53 | 1.523 (2) |
F1—N1A | 3.846 (14) | C51—C52B | 1.524 (2) |
F2—N1 | 3.404 (11) | C51—C52C | 1.524 (2) |
F2—N1A | 3.639 (16) | C51—C54 | 1.524 (2) |
F2—N1B | 3.892 (12) | C51—C52A | 1.524 (2) |
F3—N1A | 3.178 (19) | C51—C54C | 1.527 (2) |
F3—N1B | 3.660 (14) | C51—C52 | 1.528 (2) |
F3—N1 | 3.698 (10) | C51—C53B | 1.528 (2) |
F4—N1A | 2.809 (18) | C55—C56 | 1.530 (5) |
F4—N1B | 3.295 (15) | C56—C57 | 1.517 (3) |
F4—N1 | 3.812 (11) | C56—C59 | 1.524 (3) |
F5—N1A | 2.795 (14) | C56—C58 | 1.531 (3) |
F5—N1B | 2.917 (14) | C60—C61 | 1.517 (5) |
F5—N1 | 3.697 (12) | C61—C63 | 1.521 (3) |
F6—N1B | 2.777 (12) | C61—C64 | 1.523 (3) |
F6—N1A | 3.089 (17) | C61—C62 | 1.525 (3) |
F6—N1 | 3.314 (12) | C65—C66 | 1.507 (5) |
F7—N1 | 2.946 (10) | C66—C68 | 1.514 (3) |
F7—N1B | 2.980 (15) | C66—C67 | 1.521 (3) |
F7—N1A | 3.512 (19) | C66—C69 | 1.524 (3) |
F8—N1 | 2.808 (11) | C70—C71 | 1.514 (5) |
F8—N1B | 3.434 (15) | C71—C72A | 1.507 (3) |
O10—C15 | 1.261 (4) | C71—C73 | 1.516 (3) |
O11—C10 | 1.262 (4) | C71—C74 | 1.520 (3) |
O12—C10 | 1.259 (4) | C71—C73A | 1.530 (3) |
O13—C15 | 1.263 (4) | C71—C74A | 1.543 (3) |
O20—C20 | 1.251 (4) | C71—C72 | 1.546 (3) |
O21—C20 | 1.261 (4) | C75—C76 | 1.523 (5) |
O22—C25 | 1.256 (4) | C76—C78 | 1.520 (3) |
O23—C25 | 1.261 (4) | C76—C77 | 1.522 (3) |
O30—C30 | 1.266 (4) | C76—C79 | 1.523 (3) |
O31—C30 | 1.258 (4) | C80—C81 | 1.514 (5) |
O32—C35 | 1.253 (5) | C81—C84 | 1.520 (3) |
O33—C35 | 1.266 (5) | C81—C83 | 1.521 (3) |
O40—C45 | 1.267 (4) | C81—C82 | 1.523 (3) |
O41—C45 | 1.257 (4) | C85—C86 | 1.499 (7) |
O42—C40 | 1.258 (5) | C85—C86A | 1.66 (4) |
O43—C40 | 1.261 (5) | C86—C87 | 1.525 (3) |
O50—C55 | 1.273 (5) | C86—C88 | 1.525 (3) |
O51—C55 | 1.247 (5) | C86—C89 | 1.534 (3) |
O52—C50 | 1.270 (5) | C86A—C88A | 1.33 (5) |
O53—C50 | 1.247 (5) | C86A—C87A | 1.52 (4) |
O60—C60 | 1.261 (5) | C86A—C89A | 1.58 (4) |
O61—C60 | 1.260 (5) | C4—C3 | 1.465 (8) |
O62—C65 | 1.253 (5) | C3—N1 | 1.438 (7) |
O63—C65 | 1.268 (4) | N1—C1 | 1.438 (7) |
O70—C75 | 1.257 (4) | C1—C2 | 1.465 (8) |
O71—C75 | 1.261 (4) | C4A—C3A | 1.465 (8) |
O72—C70 | 1.267 (5) | C3A—N1A | 1.438 (7) |
O73—C70 | 1.259 (5) | N1A—C1A | 1.438 (7) |
O80—C80 | 1.262 (4) | C1A—C2A | 1.465 (8) |
O81—C80 | 1.262 (4) | C4B—C3B | 1.465 (8) |
O82—C85 | 1.260 (4) | C3B—N1B | 1.438 (7) |
O83—C85 | 1.260 (4) | N1B—C1B | 1.438 (7) |
C10—C11 | 1.515 (7) | C1B—C2B | 1.465 (8) |
C10—C11A | 1.540 (11) | O99—O99i | 1.436 (11) |
C11—C13 | 1.519 (3) | O99—C99 | 1.460 (13) |
C11—C14 | 1.525 (3) | C99—O98 | 1.100 (17) |
C11—C12 | 1.525 (3) | C99—C98 | 1.370 (19) |
| | | |
F8—Cr1—F1 | 86.34 (8) | C40—C41—C44A | 109 (3) |
F8—Cr1—O81 | 90.41 (10) | C42A—C41—C44A | 109.6 (3) |
F1—Cr1—O81 | 176.50 (10) | C40—C41—C43A | 98 (3) |
F8—Cr1—O10 | 90.70 (9) | C42A—C41—C43A | 109.5 (3) |
F1—Cr1—O10 | 89.39 (9) | C44A—C41—C43A | 109.5 (3) |
O81—Cr1—O10 | 89.38 (10) | C43—C41—C42 | 109.7 (2) |
F8—Cr1—O83 | 91.93 (9) | C44—C41—C42 | 109.3 (2) |
F1—Cr1—O83 | 89.08 (9) | C40—C41—C42 | 107.9 (3) |
O81—Cr1—O83 | 92.31 (11) | O41—C45—O40 | 125.3 (3) |
O10—Cr1—O83 | 176.86 (10) | O41—C45—C46 | 118.8 (3) |
F8—Cr1—O11 | 178.98 (10) | O40—C45—C46 | 115.8 (3) |
F1—Cr1—O11 | 93.28 (9) | C45—C46—C48 | 107.6 (3) |
O81—Cr1—O11 | 90.00 (10) | C45—C46—C49 | 111.5 (3) |
O10—Cr1—O11 | 90.24 (10) | C48—C46—C49 | 110.0 (2) |
O83—Cr1—O11 | 87.11 (10) | C45—C46—C47A | 113.9 (18) |
F1—Cr2—F2 | 89.33 (8) | C45—C46—C49A | 109.5 (18) |
F1—Cr2—O12 | 91.47 (10) | C47A—C46—C49A | 109.6 (3) |
F2—Cr2—O12 | 178.80 (10) | C45—C46—C48A | 104.5 (18) |
F1—Cr2—O20 | 178.40 (10) | C47A—C46—C48A | 109.6 (3) |
F2—Cr2—O20 | 92.22 (9) | C49A—C46—C48A | 109.6 (3) |
O12—Cr2—O20 | 86.98 (10) | C45—C46—C47 | 108.3 (3) |
F1—Cr2—O22 | 88.45 (9) | C48—C46—C47 | 109.8 (2) |
F2—Cr2—O22 | 89.98 (9) | C49—C46—C47 | 109.6 (2) |
O12—Cr2—O22 | 89.15 (10) | O53—C50—O52 | 126.0 (4) |
O20—Cr2—O22 | 91.93 (10) | O53—C50—C51 | 117.2 (4) |
F1—Cr2—O13 | 92.10 (9) | O52—C50—C51 | 116.8 (4) |
F2—Cr2—O13 | 89.30 (9) | C54A—C51—C50 | 106.9 (5) |
O12—Cr2—O13 | 91.56 (10) | C50—C51—C54B | 107.3 (5) |
O20—Cr2—O13 | 87.54 (10) | C54A—C51—C53A | 110.2 (2) |
O22—Cr2—O13 | 179.09 (11) | C50—C51—C53A | 111.0 (5) |
F2—Cr3—F3 | 87.62 (8) | C50—C51—C53 | 108.7 (5) |
F2—Cr3—O21 | 90.79 (10) | C50—C51—C52B | 109.0 (5) |
F3—Cr3—O21 | 178.39 (10) | C54B—C51—C52B | 110.1 (2) |
F2—Cr3—O30 | 178.45 (11) | C50—C51—C52C | 108.6 (4) |
F3—Cr3—O30 | 93.23 (10) | C50—C51—C54 | 108.6 (5) |
O21—Cr3—O30 | 88.37 (11) | C53—C51—C54 | 109.9 (2) |
F2—Cr3—O32 | 89.16 (10) | C54A—C51—C52A | 110.2 (2) |
F3—Cr3—O32 | 89.79 (10) | C50—C51—C52A | 108.7 (5) |
O21—Cr3—O32 | 89.96 (11) | C53A—C51—C52A | 109.7 (2) |
O30—Cr3—O32 | 92.14 (12) | C50—C51—C54C | 111.5 (5) |
F2—Cr3—O23 | 91.73 (9) | C52C—C51—C54C | 109.3 (2) |
F3—Cr3—O23 | 88.08 (9) | C50—C51—C52 | 110.9 (5) |
O21—Cr3—O23 | 92.20 (11) | C53—C51—C52 | 109.5 (2) |
O30—Cr3—O23 | 87.00 (11) | C54—C51—C52 | 109.3 (2) |
O32—Cr3—O23 | 177.66 (11) | C50—C51—C53B | 111.6 (6) |
F4—Cr4—F3 | 89.02 (9) | C54B—C51—C53B | 109.6 (2) |
F4—Cr4—O40 | 90.68 (10) | C52B—C51—C53B | 109.2 (2) |
F3—Cr4—O40 | 89.76 (10) | O51—C55—O50 | 126.2 (3) |
F4—Cr4—O42 | 93.27 (10) | O51—C55—C56 | 115.3 (3) |
F3—Cr4—O42 | 177.71 (10) | O50—C55—C56 | 118.5 (4) |
O40—Cr4—O42 | 90.34 (11) | C57—C56—C59 | 110.3 (3) |
F4—Cr4—O31 | 178.68 (11) | C57—C56—C55 | 111.9 (5) |
F3—Cr4—O31 | 90.73 (10) | C59—C56—C55 | 108.2 (4) |
O40—Cr4—O31 | 88.02 (11) | C57—C56—C58 | 109.5 (3) |
O42—Cr4—O31 | 86.98 (11) | C59—C56—C58 | 108.9 (3) |
F4—Cr4—O33 | 89.11 (10) | C55—C56—C58 | 108.1 (3) |
F3—Cr4—O33 | 90.99 (10) | O61—C60—O60 | 125.3 (3) |
O40—Cr4—O33 | 179.21 (11) | O61—C60—C61 | 116.1 (3) |
O42—Cr4—O33 | 88.92 (11) | O60—C60—C61 | 118.6 (3) |
O31—Cr4—O33 | 92.20 (12) | C60—C61—C63 | 110.8 (3) |
F5—Cr5—F4 | 86.93 (8) | C60—C61—C64 | 108.2 (3) |
F5—Cr5—O43 | 178.10 (10) | C63—C61—C64 | 110.2 (2) |
F4—Cr5—O43 | 91.34 (10) | C60—C61—C62 | 107.8 (3) |
F5—Cr5—O50 | 90.88 (10) | C63—C61—C62 | 110.0 (2) |
F4—Cr5—O50 | 88.07 (10) | C64—C61—C62 | 109.8 (2) |
O43—Cr5—O50 | 89.82 (11) | O62—C65—O63 | 125.1 (3) |
F5—Cr5—O52 | 93.06 (10) | O62—C65—C66 | 118.4 (3) |
F4—Cr5—O52 | 178.68 (11) | O63—C65—C66 | 116.5 (3) |
O43—Cr5—O52 | 88.66 (12) | C65—C66—C68 | 106.4 (3) |
O50—Cr5—O52 | 93.26 (12) | C65—C66—C67 | 110.3 (3) |
F5—Cr5—O41 | 90.42 (10) | C68—C66—C67 | 110.7 (3) |
F4—Cr5—O41 | 91.62 (9) | C65—C66—C69 | 109.6 (3) |
O43—Cr5—O41 | 88.87 (11) | C68—C66—C69 | 110.2 (3) |
O50—Cr5—O41 | 178.65 (12) | C67—C66—C69 | 109.6 (2) |
O52—Cr5—O41 | 87.06 (11) | O73—C70—O72 | 125.8 (4) |
O53—Cr6—F5 | 91.03 (11) | O73—C70—C71 | 115.4 (4) |
O53—Cr6—F6 | 178.14 (11) | O72—C70—C71 | 118.8 (4) |
F5—Cr6—F6 | 87.45 (8) | C72A—C71—C70 | 117.8 (5) |
O53—Cr6—O60 | 89.10 (12) | C70—C71—C73 | 116.9 (6) |
F5—Cr6—O60 | 177.85 (11) | C70—C71—C74 | 111.9 (5) |
F6—Cr6—O60 | 92.46 (10) | C73—C71—C74 | 110.9 (3) |
O53—Cr6—O62 | 88.94 (11) | C72A—C71—C73A | 110.5 (3) |
F5—Cr6—O62 | 89.82 (10) | C70—C71—C73A | 109.0 (5) |
F6—Cr6—O62 | 89.99 (10) | C72A—C71—C74A | 109.5 (3) |
O60—Cr6—O62 | 92.33 (11) | C70—C71—C74A | 101.7 (5) |
O53—Cr6—O51 | 93.24 (12) | C73A—C71—C74A | 107.7 (3) |
F5—Cr6—O51 | 91.37 (10) | C70—C71—C72 | 99.5 (6) |
F6—Cr6—O51 | 87.87 (10) | C73—C71—C72 | 108.6 (3) |
O60—Cr6—O51 | 86.48 (11) | C74—C71—C72 | 108.1 (3) |
O62—Cr6—O51 | 177.50 (11) | O70—C75—O71 | 125.9 (3) |
F6—Cr7—O61 | 91.43 (11) | O70—C75—C76 | 118.5 (3) |
F6—Cr7—F7 | 86.05 (8) | O71—C75—C76 | 115.5 (3) |
O61—Cr7—F7 | 176.73 (11) | C78—C76—C77 | 110.1 (2) |
F6—Cr7—O72 | 178.64 (11) | C78—C76—C75 | 111.5 (3) |
O61—Cr7—O72 | 89.47 (12) | C77—C76—C75 | 108.1 (3) |
F7—Cr7—O72 | 93.08 (10) | C78—C76—C79 | 110.0 (2) |
F6—Cr7—O63 | 92.27 (10) | C77—C76—C79 | 110.0 (2) |
O61—Cr7—O63 | 93.35 (11) | C75—C76—C79 | 106.9 (3) |
F7—Cr7—O63 | 88.86 (10) | O80—C80—O81 | 125.5 (3) |
O72—Cr7—O63 | 86.66 (11) | O80—C80—C81 | 117.4 (3) |
F6—Cr7—O70 | 89.41 (10) | O81—C80—C81 | 117.1 (3) |
O61—Cr7—O70 | 88.13 (11) | C80—C81—C84 | 105.7 (3) |
F7—Cr7—O70 | 89.74 (9) | C80—C81—C83 | 111.0 (3) |
O72—Cr7—O70 | 91.63 (11) | C84—C81—C83 | 110.4 (2) |
O63—Cr7—O70 | 177.74 (11) | C80—C81—C82 | 109.6 (3) |
F7—Cr8—F8 | 88.38 (8) | C84—C81—C82 | 110.1 (2) |
F7—Cr8—O73 | 91.05 (10) | C83—C81—C82 | 109.9 (2) |
F8—Cr8—O73 | 179.00 (10) | O82—C85—O83 | 125.5 (3) |
F7—Cr8—O71 | 92.05 (9) | O82—C85—C86 | 118.7 (3) |
F8—Cr8—O71 | 88.52 (9) | O83—C85—C86 | 115.8 (4) |
O73—Cr8—O71 | 92.32 (11) | O82—C85—C86A | 114.9 (12) |
F7—Cr8—O80 | 178.39 (10) | O83—C85—C86A | 119.3 (12) |
F8—Cr8—O80 | 92.31 (9) | C85—C86—C87 | 113.0 (4) |
O73—Cr8—O80 | 88.29 (11) | C85—C86—C88 | 107.8 (4) |
O71—Cr8—O80 | 86.51 (11) | C87—C86—C88 | 109.7 (3) |
F7—Cr8—O82 | 89.90 (9) | C85—C86—C89 | 108.9 (4) |
F8—Cr8—O82 | 90.35 (9) | C87—C86—C89 | 108.6 (3) |
O73—Cr8—O82 | 88.84 (11) | C88—C86—C89 | 108.8 (3) |
O71—Cr8—O82 | 177.71 (11) | C88A—C86A—C87A | 122 (3) |
O80—Cr8—O82 | 91.55 (11) | C88A—C86A—C89A | 118 (3) |
Cr2—F1—Cr1 | 122.52 (9) | C87A—C86A—C89A | 107 (3) |
Cr2—F1—N1 | 118.8 (2) | C88A—C86A—C85 | 97 (2) |
Cr1—F1—N1 | 105.7 (2) | C87A—C86A—C85 | 106 (3) |
Cr3—F2—Cr2 | 122.96 (10) | C89A—C86A—C85 | 105 (2) |
Cr3—F2—N1 | 120.0 (2) | N1—C3—C4 | 117.0 (12) |
Cr2—F2—N1 | 102.0 (2) | C3—N1—C1 | 123.4 (11) |
Cr4—F3—Cr3 | 123.55 (10) | C3—N1—F8 | 127.8 (8) |
Cr4—F3—N1 | 116.3 (2) | C1—N1—F8 | 108.7 (8) |
Cr3—F3—N1 | 108.2 (2) | C3—N1—F7 | 98.5 (9) |
Cr4—F4—Cr5 | 122.22 (10) | C1—N1—F7 | 117.9 (9) |
Cr4—F4—N1 | 111.92 (18) | F8—N1—F7 | 55.96 (19) |
Cr5—F4—N1 | 112.46 (19) | C3—N1—F1 | 97.1 (9) |
Cr5—F5—Cr6 | 121.61 (10) | C1—N1—F1 | 113.9 (10) |
Cr5—F5—N1 | 117.48 (17) | F8—N1—F1 | 54.8 (2) |
Cr6—F5—N1 | 105.80 (17) | F7—N1—F1 | 102.1 (3) |
Cr7—F6—Cr6 | 121.41 (10) | C3—N1—F6 | 93.9 (10) |
Cr7—F6—N1 | 104.2 (2) | C1—N1—F6 | 81.0 (10) |
Cr6—F6—N1 | 120.39 (19) | F8—N1—F6 | 97.8 (3) |
Cr8—F7—Cr7 | 121.74 (10) | F7—N1—F6 | 49.80 (18) |
Cr8—F7—N1 | 104.8 (2) | F1—N1—F6 | 151.2 (4) |
Cr7—F7—N1 | 117.9 (2) | C3—N1—F2 | 91.1 (10) |
Cr8—F8—Cr1 | 122.12 (10) | C1—N1—F2 | 77.4 (9) |
Cr8—F8—N1 | 109.7 (2) | F8—N1—F2 | 97.0 (3) |
Cr1—F8—N1 | 112.6 (2) | F7—N1—F2 | 151.2 (4) |
C15—O10—Cr1 | 128.7 (2) | F1—N1—F2 | 49.55 (18) |
C10—O11—Cr1 | 133.5 (2) | F6—N1—F2 | 156.8 (3) |
C10—O12—Cr2 | 129.6 (2) | C3—N1—F5 | 61.3 (9) |
C15—O13—Cr2 | 135.1 (2) | C1—N1—F5 | 77.8 (9) |
C20—O20—Cr2 | 135.0 (2) | F8—N1—F5 | 142.0 (4) |
C20—O21—Cr3 | 129.3 (2) | F7—N1—F5 | 87.4 (3) |
C25—O22—Cr2 | 130.1 (2) | F1—N1—F5 | 157.7 (3) |
C25—O23—Cr3 | 134.0 (2) | F6—N1—F5 | 45.10 (16) |
C30—O30—Cr3 | 133.9 (2) | F2—N1—F5 | 120.7 (3) |
C30—O31—Cr4 | 131.8 (2) | C3—N1—F3 | 60.1 (8) |
C35—O32—Cr3 | 130.2 (2) | C1—N1—F3 | 75.1 (7) |
C35—O33—Cr4 | 134.6 (2) | F8—N1—F3 | 140.1 (4) |
C45—O40—Cr4 | 126.8 (2) | F7—N1—F3 | 158.0 (3) |
C45—O41—Cr5 | 135.4 (2) | F1—N1—F3 | 86.8 (3) |
C40—O42—Cr4 | 135.8 (2) | F6—N1—F3 | 121.7 (3) |
C40—O43—Cr5 | 128.1 (2) | F2—N1—F3 | 43.96 (13) |
C55—O50—Cr5 | 128.9 (3) | F5—N1—F3 | 77.8 (2) |
C55—O51—Cr6 | 135.3 (2) | C3—N1—F4 | 68.2 (7) |
C50—O52—Cr5 | 133.7 (3) | C1—N1—F4 | 55.3 (7) |
C50—O53—Cr6 | 130.7 (3) | F8—N1—F4 | 164.0 (3) |
C60—O60—Cr6 | 133.4 (2) | F7—N1—F4 | 128.5 (4) |
C60—O61—Cr7 | 130.4 (2) | F1—N1—F4 | 128.2 (3) |
C65—O62—Cr6 | 130.0 (2) | F6—N1—F4 | 80.7 (3) |
C65—O63—Cr7 | 135.4 (2) | F2—N1—F4 | 80.2 (2) |
C75—O70—Cr7 | 128.2 (2) | F5—N1—F4 | 41.85 (13) |
C75—O71—Cr8 | 135.1 (2) | F3—N1—F4 | 42.14 (12) |
C70—O72—Cr7 | 133.1 (3) | N1—C1—C2 | 119.0 (13) |
C70—O73—Cr8 | 129.8 (3) | N1A—C3A—C4A | 117.2 (18) |
C80—O80—Cr8 | 133.7 (2) | C1A—N1A—C3A | 119.9 (15) |
C80—O81—Cr1 | 129.1 (2) | C1A—N1A—F5 | 132.2 (11) |
C85—O82—Cr8 | 128.2 (2) | C3A—N1A—F5 | 105.4 (12) |
C85—O83—Cr1 | 135.5 (2) | C1A—N1A—F4 | 104.6 (15) |
O12—C10—O11 | 125.7 (3) | C3A—N1A—F4 | 122.4 (17) |
O12—C10—C11 | 115.2 (3) | F5—N1A—F4 | 57.2 (3) |
O11—C10—C11 | 118.8 (3) | C1A—N1A—F6 | 96.4 (16) |
O12—C10—C11A | 117.8 (5) | C3A—N1A—F6 | 105.8 (18) |
O11—C10—C11A | 116.1 (5) | F5—N1A—F6 | 54.6 (3) |
C10—C11—C13 | 109.1 (4) | F4—N1A—F6 | 103.3 (4) |
C10—C11—C14 | 111.4 (4) | C1A—N1A—F3 | 96.2 (17) |
C13—C11—C14 | 110.2 (3) | C3A—N1A—F3 | 85.6 (18) |
C10—C11—C12 | 106.9 (4) | F5—N1A—F3 | 101.9 (5) |
C13—C11—C12 | 109.9 (3) | F4—N1A—F3 | 53.2 (3) |
C14—C11—C12 | 109.3 (3) | F6—N1A—F3 | 155.6 (5) |
C12A—C11A—C14A | 109.8 (3) | C1A—N1A—F7 | 88.1 (17) |
C12A—C11A—C13A | 109.3 (3) | C3A—N1A—F7 | 70.5 (18) |
C14A—C11A—C13A | 109.4 (3) | F5—N1A—F7 | 93.6 (5) |
C12A—C11A—C10 | 110.4 (8) | F4—N1A—F7 | 149.4 (5) |
C14A—C11A—C10 | 109.9 (8) | F6—N1A—F7 | 46.9 (3) |
C13A—C11A—C10 | 108.0 (8) | F3—N1A—F7 | 154.4 (5) |
O10—C15—O13 | 125.6 (3) | C1A—N1A—F2 | 61.1 (14) |
O10—C15—C16A | 119.4 (7) | C3A—N1A—F2 | 81.0 (14) |
O13—C15—C16A | 114.5 (7) | F5—N1A—F2 | 147.0 (7) |
O10—C15—C16 | 117.4 (3) | F4—N1A—F2 | 91.6 (5) |
O13—C15—C16 | 117.0 (3) | F6—N1A—F2 | 155.9 (5) |
C19—C16—C18 | 109.9 (3) | F3—N1A—F2 | 45.5 (2) |
C19—C16—C17 | 109.9 (3) | F7—N1A—F2 | 118.7 (4) |
C18—C16—C17 | 109.7 (2) | C1A—N1A—F1 | 64.8 (9) |
C19—C16—C15 | 107.7 (3) | C3A—N1A—F1 | 56.1 (9) |
C18—C16—C15 | 108.0 (3) | F5—N1A—F1 | 161.1 (5) |
C17—C16—C15 | 111.6 (3) | F4—N1A—F1 | 133.2 (6) |
C15—C16A—C18A | 112.9 (12) | F6—N1A—F1 | 122.7 (5) |
C15—C16A—C19A | 105.5 (14) | F3—N1A—F1 | 81.6 (3) |
C18A—C16A—C19A | 109.5 (3) | F7—N1A—F1 | 77.4 (3) |
C15—C16A—C17A | 109.8 (13) | F2—N1A—F1 | 42.22 (16) |
C18A—C16A—C17A | 109.5 (3) | N1A—C1A—C2A | 114.7 (16) |
C19A—C16A—C17A | 109.5 (3) | N1B—C3B—C4B | 116.3 (14) |
O20—C20—O21 | 125.7 (3) | C3B—N1B—C1B | 121.3 (13) |
O20—C20—C21 | 117.7 (3) | C3B—N1B—F6 | 128.8 (9) |
O21—C20—C21 | 116.6 (3) | C1B—N1B—F6 | 109.3 (10) |
C23—C21—C20 | 107.2 (3) | C3B—N1B—F5 | 102.1 (11) |
C23—C21—C22 | 110.1 (2) | C1B—N1B—F5 | 117.5 (12) |
C20—C21—C22 | 111.0 (3) | F6—N1B—F5 | 56.8 (2) |
C23—C21—C24 | 109.9 (2) | C3B—N1B—F7 | 94.9 (12) |
C20—C21—C24 | 108.8 (3) | C1B—N1B—F7 | 114.2 (13) |
C22—C21—C24 | 109.8 (2) | F6—N1B—F7 | 54.8 (3) |
O22—C25—O23 | 125.4 (3) | F5—N1B—F7 | 103.2 (4) |
O22—C25—C26 | 118.0 (3) | C3B—N1B—F4 | 98.1 (13) |
O23—C25—C26 | 116.6 (3) | C1B—N1B—F4 | 78.7 (12) |
C29—C26—C28 | 110.7 (2) | F6—N1B—F4 | 99.0 (4) |
C29—C26—C25 | 110.8 (3) | F5—N1B—F4 | 50.8 (2) |
C28—C26—C25 | 106.5 (3) | F7—N1B—F4 | 152.9 (4) |
C29—C26—C27 | 109.6 (2) | C3B—N1B—F8 | 89.2 (12) |
C28—C26—C27 | 109.6 (2) | C1B—N1B—F8 | 76.2 (12) |
C25—C26—C27 | 109.6 (3) | F6—N1B—F8 | 95.7 (4) |
O31—C30—O30 | 125.2 (3) | F5—N1B—F8 | 151.5 (5) |
O31—C30—C31 | 117.1 (3) | F7—N1B—F8 | 49.2 (2) |
O30—C30—C31 | 117.7 (3) | F4—N1B—F8 | 154.0 (4) |
C30—C31—C34 | 110.1 (3) | C3B—N1B—F3 | 64.9 (11) |
C30—C31—C32 | 109.8 (3) | C1B—N1B—F3 | 73.8 (11) |
C34—C31—C32 | 110.3 (2) | F6—N1B—F3 | 143.9 (5) |
C30—C31—C33 | 106.5 (3) | F5—N1B—F3 | 89.1 (4) |
C34—C31—C33 | 110.1 (2) | F7—N1B—F3 | 158.5 (4) |
C32—C31—C33 | 110.0 (2) | F4—N1B—F3 | 45.34 (19) |
O32—C35—O33 | 126.1 (4) | F8—N1B—F3 | 119.3 (3) |
O32—C35—C36 | 116.5 (3) | C3B—N1B—F1 | 59.6 (9) |
O33—C35—C36 | 117.1 (4) | C1B—N1B—F1 | 72.4 (9) |
O32—C35—C36A | 117.6 (6) | F6—N1B—F1 | 138.7 (5) |
O33—C35—C36A | 114.3 (6) | F5—N1B—F1 | 160.6 (4) |
C35—C36—C39 | 108.0 (4) | F7—N1B—F1 | 86.0 (3) |
C35—C36—C38 | 110.8 (4) | F4—N1B—F1 | 121.1 (4) |
C39—C36—C38 | 110.0 (3) | F8—N1B—F1 | 43.45 (17) |
C35—C36—C37 | 108.9 (4) | F3—N1B—F1 | 77.3 (2) |
C39—C36—C37 | 109.7 (3) | C3B—N1B—F2 | 69.5 (8) |
C38—C36—C37 | 109.5 (3) | C1B—N1B—F2 | 52.0 (8) |
C38A—C36A—C37A | 109.7 (3) | F6—N1B—F2 | 161.2 (3) |
C38A—C36A—C39A | 109.6 (3) | F5—N1B—F2 | 129.6 (5) |
C37A—C36A—C39A | 109.6 (3) | F7—N1B—F2 | 126.6 (4) |
C38A—C36A—C35 | 113.3 (13) | F4—N1B—F2 | 80.4 (3) |
C37A—C36A—C35 | 97.8 (12) | F8—N1B—F2 | 78.9 (3) |
C39A—C36A—C35 | 116.1 (15) | F3—N1B—F2 | 41.31 (14) |
O42—C40—O43 | 125.9 (3) | F1—N1B—F2 | 41.47 (13) |
O42—C40—C41 | 115.0 (3) | N1B—C1B—C2B | 116.0 (15) |
O43—C40—C41 | 119.2 (3) | O99i—O99—C99 | 111.2 (9) |
C43—C41—C44 | 110.7 (3) | O98—C99—C98 | 141.4 (19) |
C43—C41—C40 | 110.7 (3) | O98—C99—O99 | 111.2 (15) |
C44—C41—C40 | 108.5 (3) | C98—C99—O99 | 104.5 (13) |
C40—C41—C42A | 120 (3) | | |
Symmetry code: (i) −x, −y, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1B···F1 | 0.99 | 2.01 | 2.981 (12) | 166 |
N1—H1B···F2 | 0.99 | 2.86 | 3.404 (11) | 115 |
N1—H1A···F7 | 0.99 | 1.99 | 2.946 (10) | 163 |
N1—H1B···F8 | 0.99 | 2.30 | 2.808 (11) | 111 |
N1A—H1A2···F4 | 0.99 | 1.90 | 2.809 (18) | 152 |
N1A—H1A1···F5 | 0.99 | 2.13 | 2.795 (14) | 123 |
N1A—H1A1···F6 | 0.99 | 2.15 | 3.089 (17) | 158 |
N1B—H1B1···F4 | 0.99 | 2.63 | 3.295 (15) | 125 |
N1B—H1B1···F5 | 0.99 | 1.95 | 2.917 (14) | 164 |
N1B—H1B2···F6 | 0.99 | 2.21 | 2.777 (12) | 115 |
N1B—H1B2···F7 | 0.99 | 2.02 | 2.980 (15) | 162 |
Crystal data top
C85.46H157.49Cr7.07F8NNi0.93O33.50 | Z = 4 |
Mr = 2310.86 | F(000) = 4852 |
Monoclinic, P21/c | Dx = 1.290 Mg m−3 |
a = 24.8611 (16) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.5028 (12) Å | µ = 0.85 mm−1 |
c = 30.850 (2) Å | T = 273 K |
β = 110.092 (3)° | 0.33 × 0.31 × 0.17 mm |
V = 11886.9 (14) Å3 | |
Data collection top
Bruker APEX2 diffractometer | θmax = 26.4°, θmin = 3.5° |
24275 independent reflections | h = ?→? |
18094 reflections with I > 2σ(I) | k = ?→? |
Rint = 0.071 | l = ?→? |
Refinement top
Refinement on F2 | 207 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.059 | H-atom parameters constrained |
wR(F2) = 0.159 | w = 1/[σ2(Fo2) + (0.0495P)2 + 48.5821P]
where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
24275 reflections | Δρmax = 1.67 e Å−3 |
1294 parameters | Δρmin = −1.08 e Å−3 |
Crystal data top
C85.46H157.49Cr7.07F8NNi0.93O33.50 | V = 11886.9 (14) Å3 |
Mr = 2310.86 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 24.8611 (16) Å | µ = 0.85 mm−1 |
b = 16.5028 (12) Å | T = 273 K |
c = 30.850 (2) Å | 0.33 × 0.31 × 0.17 mm |
β = 110.092 (3)° | |
Data collection top
Bruker APEX2 diffractometer | 18094 reflections with I > 2σ(I) |
24275 independent reflections | Rint = 0.071 |
Refinement top
R[F2 > 2σ(F2)] = 0.059 | 207 restraints |
wR(F2) = 0.159 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0495P)2 + 48.5821P]
where P = (Fo2 + 2Fc2)/3 |
24275 reflections | Δρmax = 1.67 e Å−3 |
1294 parameters | Δρmin = −1.08 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cr1 | 0.17270 (3) | 0.29321 (4) | 0.80749 (2) | 0.0253 (2) | 0.796 (12) |
Ni1 | 0.17270 (3) | 0.29321 (4) | 0.80749 (2) | 0.0253 (2) | 0.204 (12) |
Cr2 | 0.27300 (3) | 0.34677 (4) | 0.76172 (2) | 0.0235 (2) | 0.904 (12) |
Ni2 | 0.27300 (3) | 0.34677 (4) | 0.76172 (2) | 0.0235 (2) | 0.096 (12) |
Cr3 | 0.34247 (3) | 0.52086 (4) | 0.75696 (2) | 0.02485 (14) | |
Cr4 | 0.37919 (3) | 0.68303 (4) | 0.82846 (2) | 0.02411 (14) | |
Cr5 | 0.32592 (3) | 0.77099 (4) | 0.90414 (2) | 0.0277 (2) | 0.777 (13) |
Ni5 | 0.32592 (3) | 0.77099 (4) | 0.90414 (2) | 0.0277 (2) | 0.223 (13) |
Cr6 | 0.25290 (3) | 0.69586 (4) | 0.96962 (2) | 0.0275 (2) | 0.741 (12) |
Ni6 | 0.25290 (3) | 0.69586 (4) | 0.96962 (2) | 0.0275 (2) | 0.259 (12) |
Cr7 | 0.16088 (3) | 0.53942 (4) | 0.95714 (2) | 0.02604 (15) | |
Cr8 | 0.14729 (3) | 0.35889 (4) | 0.90261 (2) | 0.0267 (2) | 0.850 (12) |
Ni8 | 0.14729 (3) | 0.35889 (4) | 0.90261 (2) | 0.0267 (2) | 0.150 (12) |
F1 | 0.24342 (9) | 0.34752 (14) | 0.81132 (7) | 0.0270 (5) | |
F2 | 0.28018 (9) | 0.46289 (13) | 0.76625 (8) | 0.0277 (5) | |
F3 | 0.35467 (9) | 0.57231 (13) | 0.81558 (7) | 0.0271 (5) | |
F4 | 0.31794 (9) | 0.69983 (14) | 0.85200 (8) | 0.0297 (5) | |
F5 | 0.30091 (9) | 0.68059 (14) | 0.93217 (8) | 0.0286 (5) | |
F6 | 0.20142 (9) | 0.61436 (14) | 0.93135 (7) | 0.0278 (5) | |
F7 | 0.19106 (9) | 0.45477 (14) | 0.92801 (7) | 0.0279 (5) | |
F8 | 0.16152 (9) | 0.37981 (14) | 0.84560 (7) | 0.0271 (5) | |
O10 | 0.13217 (11) | 0.35543 (17) | 0.75164 (9) | 0.0280 (6) | |
O11 | 0.18464 (12) | 0.20425 (17) | 0.76913 (10) | 0.0295 (6) | |
O12 | 0.26687 (12) | 0.22987 (17) | 0.75733 (10) | 0.0291 (6) | |
O13 | 0.19629 (11) | 0.35973 (16) | 0.71541 (9) | 0.0257 (6) | |
O20 | 0.30237 (11) | 0.34258 (17) | 0.71070 (9) | 0.0271 (6) | |
O21 | 0.32821 (13) | 0.46761 (18) | 0.69764 (10) | 0.0339 (7) | |
O22 | 0.34971 (11) | 0.33529 (17) | 0.80751 (9) | 0.0286 (6) | |
O23 | 0.39757 (11) | 0.43728 (17) | 0.78976 (9) | 0.0277 (6) | |
O30 | 0.40657 (13) | 0.57704 (18) | 0.74733 (10) | 0.0334 (7) | |
O31 | 0.44217 (13) | 0.66433 (18) | 0.80564 (10) | 0.0336 (7) | |
O32 | 0.28902 (13) | 0.60694 (18) | 0.72612 (10) | 0.0360 (7) | |
O33 | 0.32793 (13) | 0.71712 (17) | 0.76736 (10) | 0.0335 (7) | |
O40 | 0.43008 (12) | 0.65079 (17) | 0.88936 (9) | 0.0298 (6) | |
O41 | 0.40696 (11) | 0.73852 (17) | 0.93545 (10) | 0.0282 (6) | |
O42 | 0.40608 (13) | 0.79438 (17) | 0.84055 (10) | 0.0323 (6) | |
O43 | 0.35251 (13) | 0.86025 (17) | 0.87473 (11) | 0.0349 (7) | |
O50 | 0.24672 (13) | 0.80538 (19) | 0.87294 (11) | 0.0373 (7) | |
O51 | 0.20720 (12) | 0.77889 (18) | 0.92694 (11) | 0.0330 (7) | |
O52 | 0.33573 (13) | 0.84251 (18) | 0.95697 (11) | 0.0367 (7) | |
O53 | 0.30614 (13) | 0.77566 (19) | 1.00758 (11) | 0.0374 (7) | |
O60 | 0.20316 (12) | 0.71546 (19) | 1.00621 (11) | 0.0368 (7) | |
O61 | 0.13016 (13) | 0.6277 (2) | 0.98351 (11) | 0.0411 (8) | |
O62 | 0.29589 (12) | 0.61147 (19) | 1.01185 (10) | 0.0322 (7) | |
O63 | 0.22772 (12) | 0.52468 (19) | 1.01362 (10) | 0.0339 (7) | |
O70 | 0.09335 (12) | 0.55027 (19) | 0.90049 (10) | 0.0338 (7) | |
O71 | 0.07609 (11) | 0.42092 (18) | 0.87790 (10) | 0.0303 (6) | |
O72 | 0.12109 (13) | 0.4622 (2) | 0.98388 (10) | 0.0405 (8) | |
O73 | 0.13459 (13) | 0.3379 (2) | 0.96012 (10) | 0.0381 (7) | |
O80 | 0.10078 (12) | 0.26323 (18) | 0.87676 (10) | 0.0318 (6) | |
O81 | 0.10022 (12) | 0.24455 (18) | 0.80465 (10) | 0.0322 (7) | |
O82 | 0.21730 (12) | 0.29314 (18) | 0.92537 (10) | 0.0317 (6) | |
O83 | 0.21582 (12) | 0.22797 (17) | 0.86149 (9) | 0.0291 (6) | |
C10 | 0.22549 (17) | 0.1850 (2) | 0.75594 (14) | 0.0276 (9) | |
C11 | 0.22307 (19) | 0.1040 (3) | 0.73245 (16) | 0.0472 (8)* | 0.746 (5) |
C12 | 0.1814 (2) | 0.1128 (4) | 0.68331 (16) | 0.0472 (8)* | 0.746 (5) |
H12A | 0.1933 | 0.1570 | 0.6684 | 0.071* | 0.373 (3) |
H12B | 0.1437 | 0.1234 | 0.6839 | 0.071* | 0.373 (3) |
H12C | 0.1810 | 0.0636 | 0.6666 | 0.071* | 0.373 (3) |
H12D | 0.1520 | 0.0723 | 0.6775 | 0.071* | 0.373 (3) |
H12E | 0.2016 | 0.1059 | 0.6620 | 0.071* | 0.373 (3) |
H12F | 0.1643 | 0.1657 | 0.6794 | 0.071* | 0.373 (3) |
C13 | 0.2013 (2) | 0.0403 (4) | 0.75784 (19) | 0.0472 (8)* | 0.746 (5) |
H13A | 0.1627 | 0.0528 | 0.7553 | 0.071* | 0.373 (3) |
H13B | 0.2252 | 0.0397 | 0.7898 | 0.071* | 0.373 (3) |
H13C | 0.2024 | −0.0120 | 0.7445 | 0.071* | 0.373 (3) |
H13D | 0.2308 | 0.0009 | 0.7711 | 0.071* | 0.373 (3) |
H13E | 0.1683 | 0.0140 | 0.7366 | 0.071* | 0.373 (3) |
H13F | 0.1911 | 0.0656 | 0.7819 | 0.071* | 0.373 (3) |
C14 | 0.28173 (18) | 0.0801 (5) | 0.7315 (2) | 0.0472 (8)* | 0.746 (5) |
H14A | 0.2950 | 0.1207 | 0.7153 | 0.071* | 0.373 (3) |
H14B | 0.2790 | 0.0290 | 0.7160 | 0.071* | 0.373 (3) |
H14C | 0.3082 | 0.0756 | 0.7625 | 0.071* | 0.373 (3) |
H14D | 0.2931 | 0.0295 | 0.7473 | 0.071* | 0.373 (3) |
H14E | 0.3091 | 0.1212 | 0.7465 | 0.071* | 0.373 (3) |
H14F | 0.2800 | 0.0746 | 0.7000 | 0.071* | 0.373 (3) |
C11A | 0.2291 (5) | 0.0948 (7) | 0.7446 (4) | 0.0472 (8)* | 0.254 (5) |
C12A | 0.1690 (5) | 0.0624 (12) | 0.7204 (5) | 0.0472 (8)* | 0.254 (5) |
H12G | 0.1464 | 0.0704 | 0.7398 | 0.071* | 0.127 (3) |
H12H | 0.1709 | 0.0057 | 0.7143 | 0.071* | 0.127 (3) |
H12I | 0.1518 | 0.0908 | 0.6918 | 0.071* | 0.127 (3) |
H12J | 0.1663 | 0.0409 | 0.6908 | 0.071* | 0.127 (3) |
H12K | 0.1418 | 0.1056 | 0.7163 | 0.071* | 0.127 (3) |
H12L | 0.1609 | 0.0204 | 0.7388 | 0.071* | 0.127 (3) |
C13A | 0.2565 (7) | 0.0493 (12) | 0.7898 (4) | 0.0472 (8)* | 0.254 (5) |
H13G | 0.2337 | 0.0564 | 0.8091 | 0.071* | 0.127 (3) |
H13H | 0.2943 | 0.0702 | 0.8054 | 0.071* | 0.127 (3) |
H13I | 0.2589 | −0.0073 | 0.7835 | 0.071* | 0.127 (3) |
H13J | 0.2909 | 0.0232 | 0.7896 | 0.071* | 0.127 (3) |
H13K | 0.2303 | 0.0093 | 0.7933 | 0.071* | 0.127 (3) |
H13L | 0.2657 | 0.0868 | 0.8151 | 0.071* | 0.127 (3) |
C14A | 0.2650 (6) | 0.0830 (14) | 0.7139 (5) | 0.0472 (8)* | 0.254 (5) |
H14G | 0.2468 | 0.1097 | 0.6849 | 0.071* | 0.127 (3) |
H14H | 0.2685 | 0.0262 | 0.7088 | 0.071* | 0.127 (3) |
H14I | 0.3024 | 0.1058 | 0.7287 | 0.071* | 0.127 (3) |
H14J | 0.2983 | 0.0514 | 0.7300 | 0.071* | 0.127 (3) |
H14K | 0.2767 | 0.1349 | 0.7062 | 0.071* | 0.127 (3) |
H14L | 0.2427 | 0.0554 | 0.6862 | 0.071* | 0.127 (3) |
C15 | 0.14640 (16) | 0.3683 (2) | 0.71690 (13) | 0.0245 (8) | |
C16 | 0.10071 (18) | 0.3983 (3) | 0.67345 (16) | 0.028 (2) | 0.765 (9) |
C17 | 0.0414 (2) | 0.3931 (5) | 0.6770 (2) | 0.062 (2) | 0.765 (9) |
H17A | 0.0132 | 0.4083 | 0.6481 | 0.094* | 0.383 (4) |
H17B | 0.0391 | 0.4291 | 0.7008 | 0.094* | 0.383 (4) |
H17C | 0.0343 | 0.3386 | 0.6845 | 0.094* | 0.383 (4) |
H17D | 0.0445 | 0.3756 | 0.7075 | 0.094* | 0.383 (4) |
H17E | 0.0186 | 0.3549 | 0.6548 | 0.094* | 0.383 (4) |
H17F | 0.0235 | 0.4454 | 0.6711 | 0.094* | 0.383 (4) |
C18 | 0.1032 (3) | 0.3462 (4) | 0.6335 (2) | 0.072 (3) | 0.765 (9) |
H18A | 0.0729 | 0.3618 | 0.6058 | 0.107* | 0.383 (4) |
H18B | 0.0987 | 0.2903 | 0.6401 | 0.107* | 0.383 (4) |
H18C | 0.1394 | 0.3538 | 0.6294 | 0.107* | 0.383 (4) |
H18D | 0.1345 | 0.3088 | 0.6444 | 0.107* | 0.383 (4) |
H18E | 0.1086 | 0.3803 | 0.6101 | 0.107* | 0.383 (4) |
H18F | 0.0679 | 0.3168 | 0.6208 | 0.107* | 0.383 (4) |
C19 | 0.1144 (3) | 0.4857 (3) | 0.6658 (3) | 0.081 (3) | 0.765 (9) |
H19A | 0.0862 | 0.5059 | 0.6381 | 0.121* | 0.383 (4) |
H19B | 0.1516 | 0.4884 | 0.6629 | 0.121* | 0.383 (4) |
H19C | 0.1142 | 0.5180 | 0.6916 | 0.121* | 0.383 (4) |
H19D | 0.1485 | 0.5023 | 0.6903 | 0.121* | 0.383 (4) |
H19E | 0.0831 | 0.5198 | 0.6656 | 0.121* | 0.383 (4) |
H19F | 0.1204 | 0.4902 | 0.6368 | 0.121* | 0.383 (4) |
C16A | 0.1002 (6) | 0.3847 (8) | 0.6705 (5) | 0.040 (9)* | 0.235 (9) |
C17A | 0.0670 (8) | 0.3070 (8) | 0.6528 (7) | 0.045 (6)* | 0.235 (9) |
H17G | 0.0453 | 0.2928 | 0.6722 | 0.068* | 0.117 (4) |
H17H | 0.0933 | 0.2641 | 0.6533 | 0.068* | 0.117 (4) |
H17I | 0.0413 | 0.3151 | 0.6218 | 0.068* | 0.117 (4) |
H17J | 0.0746 | 0.2885 | 0.6260 | 0.068* | 0.117 (4) |
H17K | 0.0267 | 0.3172 | 0.6448 | 0.068* | 0.117 (4) |
H17L | 0.0786 | 0.2663 | 0.6764 | 0.068* | 0.117 (4) |
C18A | 0.1244 (8) | 0.4168 (11) | 0.6347 (7) | 0.045 (6)* | 0.235 (9) |
H18G | 0.1466 | 0.3752 | 0.6271 | 0.067* | 0.117 (4) |
H18H | 0.1483 | 0.4629 | 0.6471 | 0.067* | 0.117 (4) |
H18I | 0.0935 | 0.4325 | 0.6074 | 0.067* | 0.117 (4) |
H18J | 0.1123 | 0.4719 | 0.6273 | 0.067* | 0.117 (4) |
H18K | 0.1106 | 0.3842 | 0.6073 | 0.067* | 0.117 (4) |
H18L | 0.1654 | 0.4145 | 0.6470 | 0.067* | 0.117 (4) |
C19A | 0.0604 (9) | 0.4477 (10) | 0.6793 (7) | 0.049 (6)* | 0.235 (9) |
H19G | 0.0452 | 0.4275 | 0.7019 | 0.073* | 0.117 (4) |
H19H | 0.0296 | 0.4587 | 0.6510 | 0.073* | 0.117 (4) |
H19I | 0.0814 | 0.4967 | 0.6905 | 0.073* | 0.117 (4) |
H19J | 0.0589 | 0.4945 | 0.6604 | 0.073* | 0.117 (4) |
H19K | 0.0746 | 0.4632 | 0.7112 | 0.073* | 0.117 (4) |
H19L | 0.0227 | 0.4252 | 0.6718 | 0.073* | 0.117 (4) |
C20 | 0.31592 (17) | 0.3946 (3) | 0.68654 (14) | 0.0288 (9) | |
C21 | 0.31664 (14) | 0.3685 (2) | 0.63953 (12) | 0.0372 (10) | |
C22 | 0.3074 (2) | 0.2776 (2) | 0.63288 (17) | 0.0668 (19) | |
H22A | 0.3079 | 0.2626 | 0.6030 | 0.100* | 0.5 |
H22B | 0.2710 | 0.2634 | 0.6352 | 0.100* | 0.5 |
H22C | 0.3373 | 0.2495 | 0.6563 | 0.100* | 0.5 |
H22D | 0.3029 | 0.2544 | 0.6600 | 0.100* | 0.5 |
H22E | 0.3398 | 0.2535 | 0.6278 | 0.100* | 0.5 |
H22F | 0.2735 | 0.2675 | 0.6067 | 0.100* | 0.5 |
C23 | 0.26842 (16) | 0.4135 (3) | 0.60353 (15) | 0.0563 (15) | |
H23A | 0.2673 | 0.3981 | 0.5732 | 0.085* | 0.5 |
H23B | 0.2749 | 0.4708 | 0.6075 | 0.085* | 0.5 |
H23C | 0.2326 | 0.4001 | 0.6071 | 0.085* | 0.5 |
H23D | 0.2492 | 0.4479 | 0.6187 | 0.085* | 0.5 |
H23E | 0.2416 | 0.3752 | 0.5844 | 0.085* | 0.5 |
H23F | 0.2839 | 0.4459 | 0.5848 | 0.085* | 0.5 |
C24 | 0.37383 (15) | 0.3916 (3) | 0.63541 (16) | 0.0444 (12) | |
H24A | 0.3747 | 0.3747 | 0.6059 | 0.067* | 0.5 |
H24B | 0.4042 | 0.3653 | 0.6594 | 0.067* | 0.5 |
H24C | 0.3788 | 0.4492 | 0.6384 | 0.067* | 0.5 |
H24D | 0.3971 | 0.4181 | 0.6632 | 0.067* | 0.5 |
H24E | 0.3675 | 0.4276 | 0.6097 | 0.067* | 0.5 |
H24F | 0.3930 | 0.3436 | 0.6307 | 0.067* | 0.5 |
C25 | 0.39469 (16) | 0.3750 (3) | 0.81231 (13) | 0.0263 (8) | |
C26 | 0.44959 (14) | 0.3473 (2) | 0.84909 (12) | 0.0328 (10) | |
C27 | 0.49860 (18) | 0.3504 (3) | 0.83020 (16) | 0.0493 (13) | |
H27A | 0.5309 | 0.3216 | 0.8506 | 0.074* | |
H27B | 0.5091 | 0.4059 | 0.8279 | 0.074* | |
H27C | 0.4867 | 0.3259 | 0.8002 | 0.074* | |
C28 | 0.4611 (2) | 0.4062 (3) | 0.88913 (15) | 0.0613 (17) | |
H28A | 0.4353 | 0.3953 | 0.9055 | 0.092* | |
H28B | 0.4556 | 0.4607 | 0.8775 | 0.092* | |
H28C | 0.4999 | 0.3998 | 0.9097 | 0.092* | |
C29 | 0.44338 (19) | 0.2618 (2) | 0.86489 (16) | 0.0488 (13) | |
H29A | 0.4805 | 0.2408 | 0.8825 | 0.073* | |
H29B | 0.4262 | 0.2279 | 0.8384 | 0.073* | |
H29C | 0.4196 | 0.2626 | 0.8837 | 0.073* | |
C30 | 0.44483 (19) | 0.6246 (3) | 0.77177 (14) | 0.0313 (9) | |
C31 | 0.49884 (17) | 0.6327 (2) | 0.76005 (11) | 0.0379 (11) | |
C32 | 0.4851 (2) | 0.6268 (3) | 0.70817 (11) | 0.0440 (12) | |
H32A | 0.4623 | 0.6725 | 0.6933 | 0.066* | |
H32B | 0.4643 | 0.5777 | 0.6969 | 0.066* | |
H32C | 0.5201 | 0.6264 | 0.7015 | 0.066* | |
C33 | 0.5375 (2) | 0.5627 (3) | 0.78395 (17) | 0.073 (2) | |
H33A | 0.5768 | 0.5795 | 0.7930 | 0.110* | |
H33B | 0.5313 | 0.5176 | 0.7631 | 0.110* | |
H33C | 0.5289 | 0.5468 | 0.8108 | 0.110* | |
C34 | 0.5283 (3) | 0.7127 (3) | 0.77788 (16) | 0.074 (2) | |
H34A | 0.5664 | 0.7119 | 0.7766 | 0.111* | |
H34B | 0.5303 | 0.7205 | 0.8092 | 0.111* | |
H34C | 0.5070 | 0.7562 | 0.7591 | 0.111* | |
C35 | 0.2917 (2) | 0.6818 (3) | 0.73337 (15) | 0.0353 (10) | |
C36 | 0.2528 (2) | 0.7339 (3) | 0.69610 (17) | 0.0377 (15)* | 0.753 (11) |
C37 | 0.2750 (3) | 0.7379 (5) | 0.6559 (2) | 0.065 (3) | 0.753 (11) |
H37A | 0.2500 | 0.7713 | 0.6319 | 0.098* | 0.376 (5) |
H37B | 0.2760 | 0.6842 | 0.6441 | 0.098* | 0.376 (5) |
H37C | 0.3128 | 0.7605 | 0.6662 | 0.098* | 0.376 (5) |
H37D | 0.3093 | 0.7061 | 0.6629 | 0.098* | 0.376 (5) |
H37E | 0.2832 | 0.7931 | 0.6507 | 0.098* | 0.376 (5) |
H37F | 0.2464 | 0.7168 | 0.6286 | 0.098* | 0.376 (5) |
C38 | 0.2498 (4) | 0.8191 (4) | 0.7140 (3) | 0.100 (5) | 0.753 (11) |
H38A | 0.2256 | 0.8521 | 0.6894 | 0.150* | 0.376 (5) |
H38B | 0.2875 | 0.8420 | 0.7254 | 0.150* | 0.376 (5) |
H38C | 0.2342 | 0.8168 | 0.7385 | 0.150* | 0.376 (5) |
H38D | 0.2727 | 0.8218 | 0.7461 | 0.150* | 0.376 (5) |
H38E | 0.2107 | 0.8320 | 0.7101 | 0.150* | 0.376 (5) |
H38F | 0.2640 | 0.8571 | 0.6970 | 0.150* | 0.376 (5) |
C39 | 0.1935 (3) | 0.6957 (5) | 0.6800 (3) | 0.056 (2) | 0.753 (11) |
H39A | 0.1681 | 0.7274 | 0.6553 | 0.084* | 0.376 (5) |
H39B | 0.1792 | 0.6941 | 0.7052 | 0.084* | 0.376 (5) |
H39C | 0.1957 | 0.6416 | 0.6693 | 0.084* | 0.376 (5) |
H39D | 0.1939 | 0.6480 | 0.6979 | 0.084* | 0.376 (5) |
H39E | 0.1828 | 0.6813 | 0.6480 | 0.084* | 0.376 (5) |
H39F | 0.1663 | 0.7338 | 0.6839 | 0.084* | 0.376 (5) |
C36A | 0.2361 (7) | 0.7342 (9) | 0.7059 (6) | 0.0377 (15)* | 0.247 (11) |
C37A | 0.2624 (11) | 0.7809 (15) | 0.6756 (8) | 0.075 (6)* | 0.247 (11) |
H37G | 0.2774 | 0.7434 | 0.6588 | 0.113* | 0.124 (5) |
H37H | 0.2928 | 0.8147 | 0.6946 | 0.113* | 0.124 (5) |
H37I | 0.2336 | 0.8140 | 0.6542 | 0.113* | 0.124 (5) |
H37J | 0.2585 | 0.8380 | 0.6796 | 0.113* | 0.124 (5) |
H37K | 0.2431 | 0.7667 | 0.6438 | 0.113* | 0.124 (5) |
H37L | 0.3023 | 0.7674 | 0.6842 | 0.113* | 0.124 (5) |
C38A | 0.2180 (11) | 0.7930 (14) | 0.7362 (8) | 0.075 (6)* | 0.247 (11) |
H38G | 0.2509 | 0.8220 | 0.7557 | 0.113* | 0.124 (5) |
H38H | 0.2010 | 0.7634 | 0.7551 | 0.113* | 0.124 (5) |
H38I | 0.1906 | 0.8307 | 0.7172 | 0.113* | 0.124 (5) |
H38J | 0.1774 | 0.7887 | 0.7296 | 0.113* | 0.124 (5) |
H38K | 0.2273 | 0.8473 | 0.7302 | 0.113* | 0.124 (5) |
H38L | 0.2377 | 0.7801 | 0.7681 | 0.113* | 0.124 (5) |
C39A | 0.1842 (12) | 0.6871 (19) | 0.6756 (10) | 0.075 (6)* | 0.247 (11) |
H39G | 0.1954 | 0.6522 | 0.6552 | 0.113* | 0.124 (5) |
H39H | 0.1554 | 0.7242 | 0.6578 | 0.113* | 0.124 (5) |
H39I | 0.1692 | 0.6550 | 0.6948 | 0.113* | 0.124 (5) |
H39J | 0.1513 | 0.7021 | 0.6833 | 0.113* | 0.124 (5) |
H39K | 0.1912 | 0.6301 | 0.6807 | 0.113* | 0.124 (5) |
H39L | 0.1775 | 0.6993 | 0.6438 | 0.113* | 0.124 (5) |
C40 | 0.38948 (19) | 0.8575 (3) | 0.85565 (15) | 0.0339 (10) | |
C41 | 0.41820 (18) | 0.9351 (2) | 0.84905 (15) | 0.0459 (14) | 0.961 (8) |
C42 | 0.4072 (3) | 0.9464 (4) | 0.79769 (15) | 0.079 (2) | 0.961 (8) |
H42A | 0.4284 | 0.9923 | 0.7932 | 0.118* | 0.961 (8) |
H42B | 0.3670 | 0.9551 | 0.7818 | 0.118* | 0.961 (8) |
H42C | 0.4192 | 0.8987 | 0.7857 | 0.118* | 0.961 (8) |
C43 | 0.3946 (3) | 1.0068 (3) | 0.8674 (2) | 0.100 (4) | 0.961 (8) |
H43A | 0.4069 | 1.0039 | 0.9005 | 0.150* | 0.961 (8) |
H43B | 0.3535 | 1.0058 | 0.8549 | 0.150* | 0.961 (8) |
H43C | 0.4083 | 1.0562 | 0.8584 | 0.150* | 0.961 (8) |
C44 | 0.48201 (19) | 0.9265 (4) | 0.8746 (2) | 0.097 (3) | 0.961 (8) |
H44A | 0.4966 | 0.8823 | 0.8617 | 0.146* | 0.961 (8) |
H44B | 0.4887 | 0.9160 | 0.9066 | 0.146* | 0.961 (8) |
H44C | 0.5011 | 0.9757 | 0.8716 | 0.146* | 0.961 (8) |
C42A | 0.380 (3) | 1.004 (3) | 0.823 (2) | 0.07 (3)* | 0.039 (8) |
H42D | 0.3565 | 1.0222 | 0.8406 | 0.101* | 0.039 (8) |
H42E | 0.3552 | 0.9847 | 0.7936 | 0.101* | 0.039 (8) |
H42F | 0.4026 | 1.0478 | 0.8192 | 0.101* | 0.039 (8) |
C43A | 0.444 (2) | 0.956 (5) | 0.9001 (7) | 0.07 (3)* | 0.039 (8) |
H43D | 0.4462 | 1.0142 | 0.9036 | 0.101* | 0.039 (8) |
H43E | 0.4811 | 0.9331 | 0.9129 | 0.101* | 0.039 (8) |
H43F | 0.4195 | 0.9353 | 0.9159 | 0.101* | 0.039 (8) |
C44A | 0.4663 (18) | 0.923 (6) | 0.8297 (19) | 0.07 (3)* | 0.039 (8) |
H44D | 0.4767 | 0.9742 | 0.8202 | 0.101* | 0.039 (8) |
H44E | 0.4536 | 0.8871 | 0.8037 | 0.101* | 0.039 (8) |
H44F | 0.4989 | 0.8998 | 0.8531 | 0.101* | 0.039 (8) |
C45 | 0.44090 (17) | 0.6908 (2) | 0.92637 (14) | 0.0266 (8) | |
C46 | 0.49969 (16) | 0.6794 (2) | 0.96171 (12) | 0.0405 (11) | |
C47 | 0.5436 (2) | 0.6967 (4) | 0.93865 (19) | 0.078 (2) | 0.937 (8) |
H47A | 0.5402 | 0.7521 | 0.9286 | 0.116* | 0.469 (4) |
H47B | 0.5369 | 0.6616 | 0.9125 | 0.116* | 0.469 (4) |
H47C | 0.5814 | 0.6875 | 0.9603 | 0.116* | 0.469 (4) |
H47D | 0.5655 | 0.6486 | 0.9390 | 0.116* | 0.469 (4) |
H47E | 0.5688 | 0.7392 | 0.9551 | 0.116* | 0.469 (4) |
H47F | 0.5243 | 0.7133 | 0.9073 | 0.116* | 0.469 (4) |
C48 | 0.5048 (3) | 0.5919 (2) | 0.97784 (18) | 0.068 (2) | 0.937 (8) |
H48A | 0.4974 | 0.5565 | 0.9517 | 0.101* | 0.469 (4) |
H48B | 0.4775 | 0.5816 | 0.9928 | 0.101* | 0.469 (4) |
H48C | 0.5428 | 0.5823 | 0.9991 | 0.101* | 0.469 (4) |
H48D | 0.5144 | 0.5904 | 1.0107 | 0.101* | 0.469 (4) |
H48E | 0.5343 | 0.5654 | 0.9696 | 0.101* | 0.469 (4) |
H48F | 0.4690 | 0.5646 | 0.9633 | 0.101* | 0.469 (4) |
C49 | 0.5093 (2) | 0.7360 (3) | 1.00254 (15) | 0.0587 (19) | 0.937 (8) |
H49A | 0.5070 | 0.7911 | 0.9922 | 0.088* | 0.469 (4) |
H49B | 0.5465 | 0.7261 | 1.0250 | 0.088* | 0.469 (4) |
H49C | 0.4805 | 0.7263 | 1.0162 | 0.088* | 0.469 (4) |
H49D | 0.5157 | 0.7046 | 1.0301 | 0.088* | 0.469 (4) |
H49E | 0.4762 | 0.7696 | 0.9972 | 0.088* | 0.469 (4) |
H49F | 0.5421 | 0.7694 | 1.0061 | 0.088* | 0.469 (4) |
C47A | 0.5302 (18) | 0.6109 (18) | 0.9465 (16) | 0.042 (14)* | 0.063 (8) |
H47G | 0.5080 | 0.5622 | 0.9428 | 0.063* | 0.031 (4) |
H47H | 0.5672 | 0.6025 | 0.9696 | 0.063* | 0.031 (4) |
H47I | 0.5346 | 0.6249 | 0.9178 | 0.063* | 0.031 (4) |
H47J | 0.5652 | 0.6309 | 0.9439 | 0.063* | 0.031 (4) |
H47K | 0.5060 | 0.5906 | 0.9172 | 0.063* | 0.031 (4) |
H47L | 0.5386 | 0.5681 | 0.9690 | 0.063* | 0.031 (4) |
C48A | 0.490 (2) | 0.655 (3) | 1.0061 (9) | 0.042 (14)* | 0.063 (8) |
H48G | 0.4694 | 0.6051 | 1.0015 | 0.063* | 0.031 (4) |
H48H | 0.4680 | 0.6968 | 1.0143 | 0.063* | 0.031 (4) |
H48I | 0.5262 | 0.6494 | 1.0304 | 0.063* | 0.031 (4) |
H48J | 0.5063 | 0.6958 | 1.0293 | 0.063* | 0.031 (4) |
H48K | 0.5077 | 0.6041 | 1.0165 | 0.063* | 0.031 (4) |
H48L | 0.4496 | 0.6515 | 1.0004 | 0.063* | 0.031 (4) |
C49A | 0.5361 (17) | 0.7557 (16) | 0.9699 (16) | 0.042 (14)* | 0.063 (8) |
H49G | 0.5732 | 0.7448 | 0.9924 | 0.063* | 0.031 (4) |
H49H | 0.5178 | 0.7980 | 0.9811 | 0.063* | 0.031 (4) |
H49I | 0.5404 | 0.7725 | 0.9415 | 0.063* | 0.031 (4) |
H49J | 0.5144 | 0.7988 | 0.9510 | 0.063* | 0.031 (4) |
H49K | 0.5698 | 0.7455 | 0.9622 | 0.063* | 0.031 (4) |
H49L | 0.5472 | 0.7710 | 1.0018 | 0.063* | 0.031 (4) |
C50 | 0.33239 (18) | 0.8310 (3) | 0.99630 (16) | 0.0336 (10) | |
C51 | 0.36212 (18) | 0.8931 (2) | 1.03273 (14) | 0.0486 (13) | |
C52 | 0.3738 (5) | 0.9712 (5) | 1.0112 (4) | 0.0558 (17)* | 0.140 (8) |
H52A | 0.3418 | 0.9833 | 0.9839 | 0.084* | 0.070 (4) |
H52B | 0.4076 | 0.9647 | 1.0032 | 0.084* | 0.070 (4) |
H52C | 0.3794 | 1.0148 | 1.0329 | 0.084* | 0.070 (4) |
H52D | 0.4108 | 0.9919 | 1.0294 | 0.084* | 0.070 (4) |
H52E | 0.3449 | 1.0105 | 1.0101 | 0.084* | 0.070 (4) |
H52F | 0.3731 | 0.9604 | 0.9804 | 0.084* | 0.070 (4) |
C53 | 0.4183 (3) | 0.8577 (7) | 1.0644 (4) | 0.0558 (17)* | 0.140 (8) |
H53A | 0.4374 | 0.8965 | 1.0878 | 0.084* | 0.070 (4) |
H53B | 0.4423 | 0.8446 | 1.0468 | 0.084* | 0.070 (4) |
H53C | 0.4107 | 0.8094 | 1.0787 | 0.084* | 0.070 (4) |
H53D | 0.4229 | 0.8038 | 1.0544 | 0.084* | 0.070 (4) |
H53E | 0.4180 | 0.8558 | 1.0954 | 0.084* | 0.070 (4) |
H53F | 0.4495 | 0.8910 | 1.0634 | 0.084* | 0.070 (4) |
C54 | 0.3231 (4) | 0.9112 (8) | 1.0602 (4) | 0.0558 (17)* | 0.140 (8) |
H54A | 0.2907 | 0.9420 | 1.0415 | 0.084* | 0.070 (4) |
H54B | 0.3438 | 0.9418 | 1.0873 | 0.084* | 0.070 (4) |
H54C | 0.3102 | 0.8612 | 1.0692 | 0.084* | 0.070 (4) |
H54D | 0.3391 | 0.8880 | 1.0905 | 0.084* | 0.070 (4) |
H54E | 0.2860 | 0.8882 | 1.0447 | 0.084* | 0.070 (4) |
H54F | 0.3196 | 0.9688 | 1.0628 | 0.084* | 0.070 (4) |
C52A | 0.4003 (4) | 0.9480 (6) | 1.0162 (3) | 0.0558 (17)* | 0.506 (9) |
H52G | 0.4339 | 0.9188 | 1.0168 | 0.084* | 0.253 (4) |
H52H | 0.4112 | 0.9944 | 1.0360 | 0.084* | 0.253 (4) |
H52I | 0.3797 | 0.9655 | 0.9852 | 0.084* | 0.253 (4) |
H52J | 0.3827 | 1.0004 | 1.0086 | 0.084* | 0.253 (4) |
H52K | 0.4053 | 0.9247 | 0.9893 | 0.084* | 0.253 (4) |
H52L | 0.4369 | 0.9536 | 1.0402 | 0.084* | 0.253 (4) |
C53A | 0.3978 (4) | 0.8502 (5) | 1.0767 (2) | 0.0558 (17)* | 0.506 (9) |
H53G | 0.4173 | 0.8052 | 1.0691 | 0.084* | 0.253 (4) |
H53H | 0.3732 | 0.8310 | 1.0926 | 0.084* | 0.253 (4) |
H53I | 0.4253 | 0.8874 | 1.0961 | 0.084* | 0.253 (4) |
H53J | 0.3932 | 0.8772 | 1.1028 | 0.084* | 0.253 (4) |
H53K | 0.4374 | 0.8514 | 1.0793 | 0.084* | 0.253 (4) |
H53L | 0.3853 | 0.7950 | 1.0758 | 0.084* | 0.253 (4) |
C54A | 0.3151 (3) | 0.9424 (6) | 1.0410 (3) | 0.0558 (17)* | 0.506 (9) |
H54G | 0.2945 | 0.9721 | 1.0136 | 0.084* | 0.253 (4) |
H54H | 0.3318 | 0.9797 | 1.0659 | 0.084* | 0.253 (4) |
H54I | 0.2893 | 0.9067 | 1.0488 | 0.084* | 0.253 (4) |
H54J | 0.3159 | 0.9336 | 1.0720 | 0.084* | 0.253 (4) |
H54K | 0.2786 | 0.9260 | 1.0196 | 0.084* | 0.253 (4) |
H54L | 0.3210 | 0.9989 | 1.0367 | 0.084* | 0.253 (4) |
C52B | 0.4201 (3) | 0.9155 (7) | 1.0298 (4) | 0.0558 (17)* | 0.155 (8) |
H52M | 0.4397 | 0.9514 | 1.0547 | 0.084* | 0.078 (4) |
H52N | 0.4147 | 0.9419 | 1.0009 | 0.084* | 0.078 (4) |
H52O | 0.4425 | 0.8673 | 1.0320 | 0.084* | 0.078 (4) |
H52P | 0.4249 | 0.8890 | 1.0037 | 0.084* | 0.078 (4) |
H52Q | 0.4499 | 0.8985 | 1.0575 | 0.084* | 0.078 (4) |
H52R | 0.4221 | 0.9731 | 1.0264 | 0.084* | 0.078 (4) |
C53B | 0.3704 (5) | 0.8576 (7) | 1.0802 (3) | 0.0558 (17)* | 0.155 (8) |
H53M | 0.3914 | 0.8953 | 1.1036 | 0.084* | 0.078 (4) |
H53N | 0.3914 | 0.8077 | 1.0839 | 0.084* | 0.078 (4) |
H53O | 0.3337 | 0.8475 | 1.0830 | 0.084* | 0.078 (4) |
H53P | 0.3530 | 0.8050 | 1.0767 | 0.084* | 0.078 (4) |
H53Q | 0.3529 | 0.8926 | 1.0964 | 0.084* | 0.078 (4) |
H53R | 0.4106 | 0.8529 | 1.0974 | 0.084* | 0.078 (4) |
C54B | 0.3246 (4) | 0.9683 (5) | 1.0253 (4) | 0.0558 (17)* | 0.155 (8) |
H54M | 0.3427 | 1.0076 | 1.0487 | 0.084* | 0.078 (4) |
H54N | 0.2880 | 0.9539 | 1.0270 | 0.084* | 0.078 (4) |
H54O | 0.3195 | 0.9909 | 0.9955 | 0.084* | 0.078 (4) |
H54P | 0.2908 | 0.9606 | 0.9987 | 0.084* | 0.078 (4) |
H54Q | 0.3455 | 1.0143 | 1.0205 | 0.084* | 0.078 (4) |
H54R | 0.3139 | 0.9773 | 1.0520 | 0.084* | 0.078 (4) |
C52C | 0.4265 (2) | 0.8813 (7) | 1.0472 (4) | 0.0558 (17)* | 0.199 (8) |
H52S | 0.4456 | 0.9207 | 1.0702 | 0.084* | 0.099 (4) |
H52T | 0.4383 | 0.8879 | 1.0208 | 0.084* | 0.099 (4) |
H52U | 0.4364 | 0.8279 | 1.0596 | 0.084* | 0.099 (4) |
H52V | 0.4346 | 0.8370 | 1.0302 | 0.084* | 0.099 (4) |
H52X | 0.4419 | 0.8698 | 1.0796 | 0.084* | 0.099 (4) |
H52Y | 0.4438 | 0.9298 | 1.0408 | 0.084* | 0.099 (4) |
C53C | 0.3429 (5) | 0.8789 (8) | 1.0740 (3) | 0.0558 (17)* | 0.199 (8) |
H53S | 0.3615 | 0.9172 | 1.0979 | 0.084* | 0.099 (4) |
H53T | 0.3530 | 0.8248 | 1.0854 | 0.084* | 0.099 (4) |
H53U | 0.3022 | 0.8856 | 1.0647 | 0.084* | 0.099 (4) |
H53V | 0.3163 | 0.8346 | 1.0675 | 0.084* | 0.099 (4) |
H53X | 0.3248 | 0.9269 | 1.0799 | 0.084* | 0.099 (4) |
H53Y | 0.3756 | 0.8661 | 1.1007 | 0.084* | 0.099 (4) |
C54C | 0.3469 (5) | 0.9796 (4) | 1.0154 (4) | 0.0558 (17)* | 0.199 (8) |
H54S | 0.3677 | 1.0170 | 1.0390 | 0.084* | 0.099 (4) |
H54T | 0.3065 | 0.9881 | 1.0080 | 0.084* | 0.099 (4) |
H54U | 0.3569 | 0.9880 | 0.9883 | 0.084* | 0.099 (4) |
H54V | 0.3197 | 0.9784 | 0.9846 | 0.084* | 0.099 (4) |
H54X | 0.3809 | 1.0073 | 1.0156 | 0.084* | 0.099 (4) |
H54Y | 0.3306 | 1.0074 | 1.0353 | 0.084* | 0.099 (4) |
C55 | 0.20625 (18) | 0.8081 (3) | 0.88915 (18) | 0.0363 (11) | |
C56 | 0.14985 (17) | 0.8473 (2) | 0.86043 (16) | 0.0587 (16) | |
C57 | 0.1547 (4) | 0.8859 (5) | 0.8174 (2) | 0.124 (3)* | |
H57A | 0.1641 | 0.8451 | 0.7989 | 0.187* | 0.5 |
H57B | 0.1843 | 0.9263 | 0.8260 | 0.187* | 0.5 |
H57C | 0.1189 | 0.9107 | 0.7999 | 0.187* | 0.5 |
H57D | 0.1474 | 0.9430 | 0.8176 | 0.187* | 0.5 |
H57E | 0.1272 | 0.8618 | 0.7906 | 0.187* | 0.5 |
H57F | 0.1926 | 0.8774 | 0.8167 | 0.187* | 0.5 |
C58 | 0.1037 (2) | 0.7821 (3) | 0.8470 (2) | 0.0703 (19) | |
H58A | 0.0996 | 0.7594 | 0.8743 | 0.105* | 0.5 |
H58B | 0.1144 | 0.7402 | 0.8299 | 0.105* | 0.5 |
H58C | 0.0679 | 0.8056 | 0.8282 | 0.105* | 0.5 |
H58D | 0.0883 | 0.7774 | 0.8140 | 0.105* | 0.5 |
H58E | 0.0736 | 0.7966 | 0.8584 | 0.105* | 0.5 |
H58F | 0.1200 | 0.7312 | 0.8601 | 0.105* | 0.5 |
C59 | 0.1342 (3) | 0.9111 (3) | 0.8897 (2) | 0.114 (4) | |
H59A | 0.1313 | 0.8861 | 0.9169 | 0.172* | 0.5 |
H59B | 0.0982 | 0.9353 | 0.8722 | 0.172* | 0.5 |
H59C | 0.1634 | 0.9521 | 0.8985 | 0.172* | 0.5 |
H59D | 0.1306 | 0.9629 | 0.8748 | 0.172* | 0.5 |
H59E | 0.1637 | 0.9137 | 0.9195 | 0.172* | 0.5 |
H59F | 0.0985 | 0.8969 | 0.8932 | 0.172* | 0.5 |
C60 | 0.15338 (18) | 0.6927 (3) | 1.00200 (15) | 0.0352 (10) | |
C61 | 0.11680 (15) | 0.7477 (2) | 1.02010 (12) | 0.0438 (12) | |
C62 | 0.06385 (17) | 0.7707 (3) | 0.97954 (13) | 0.0587 (15) | |
H62A | 0.0382 | 0.8011 | 0.9905 | 0.088* | |
H62B | 0.0450 | 0.7224 | 0.9644 | 0.088* | |
H62C | 0.0749 | 0.8031 | 0.9581 | 0.088* | |
C63 | 0.1497 (2) | 0.8235 (3) | 1.04183 (17) | 0.0607 (16) | |
H63A | 0.1329 | 0.8469 | 1.0627 | 0.091* | |
H63B | 0.1481 | 0.8620 | 1.0181 | 0.091* | |
H63C | 0.1889 | 0.8097 | 1.0585 | 0.091* | |
C64 | 0.0995 (2) | 0.7010 (3) | 1.05568 (14) | 0.0595 (16) | |
H64A | 0.1312 | 0.6993 | 1.0843 | 0.089* | |
H64B | 0.0890 | 0.6467 | 1.0448 | 0.089* | |
H64C | 0.0676 | 0.7273 | 1.0604 | 0.089* | |
C65 | 0.27829 (17) | 0.5515 (3) | 1.02824 (14) | 0.0294 (9) | |
C66 | 0.31993 (16) | 0.5079 (3) | 1.06863 (14) | 0.0441 (12) | |
C67 | 0.38101 (17) | 0.5331 (4) | 1.0754 (2) | 0.087 (3) | |
H67A | 0.3938 | 0.5057 | 1.0532 | 0.130* | |
H67B | 0.4055 | 0.5188 | 1.1060 | 0.130* | |
H67C | 0.3824 | 0.5906 | 1.0712 | 0.130* | |
C68 | 0.3047 (3) | 0.5300 (5) | 1.11067 (18) | 0.164 (6) | |
H68A | 0.3299 | 0.5720 | 1.1276 | 0.246* | |
H68B | 0.3089 | 0.4831 | 1.1300 | 0.246* | |
H68C | 0.2659 | 0.5487 | 1.1010 | 0.246* | |
C69 | 0.3137 (3) | 0.4170 (3) | 1.0603 (3) | 0.103 (3) | |
H69A | 0.2741 | 0.4039 | 1.0448 | 0.154* | |
H69B | 0.3276 | 0.3889 | 1.0893 | 0.154* | |
H69C | 0.3356 | 0.4007 | 1.0414 | 0.154* | |
C70 | 0.12121 (19) | 0.3857 (3) | 0.98641 (15) | 0.0410 (12) | |
C71 | 0.10693 (19) | 0.3447 (3) | 1.02529 (15) | 0.0656 (18) | |
C72 | 0.0523 (4) | 0.3934 (8) | 1.0196 (6) | 0.0675 (14)* | 0.338 (8) |
H72A | 0.0249 | 0.3844 | 0.9893 | 0.101* | 0.169 (4) |
H72B | 0.0615 | 0.4501 | 1.0236 | 0.101* | 0.169 (4) |
H72C | 0.0364 | 0.3763 | 1.0424 | 0.101* | 0.169 (4) |
H72D | 0.0569 | 0.4228 | 1.0475 | 0.101* | 0.169 (4) |
H72E | 0.0204 | 0.3571 | 1.0133 | 0.101* | 0.169 (4) |
H72F | 0.0454 | 0.4309 | 0.9945 | 0.101* | 0.169 (4) |
C73 | 0.0925 (6) | 0.2552 (4) | 1.0216 (6) | 0.0675 (14)* | 0.338 (8) |
H73A | 0.0646 | 0.2440 | 0.9918 | 0.101* | 0.169 (4) |
H73B | 0.0773 | 0.2405 | 1.0452 | 0.101* | 0.169 (4) |
H73C | 0.1266 | 0.2243 | 1.0254 | 0.101* | 0.169 (4) |
H73D | 0.1144 | 0.2285 | 1.0498 | 0.101* | 0.169 (4) |
H73E | 0.1017 | 0.2320 | 0.9964 | 0.101* | 0.169 (4) |
H73F | 0.0524 | 0.2483 | 1.0162 | 0.101* | 0.169 (4) |
C74 | 0.1509 (5) | 0.3639 (9) | 1.0723 (3) | 0.0675 (14)* | 0.338 (8) |
H74A | 0.1739 | 0.4091 | 1.0696 | 0.101* | 0.169 (4) |
H74B | 0.1750 | 0.3175 | 1.0835 | 0.101* | 0.169 (4) |
H74C | 0.1316 | 0.3771 | 1.0935 | 0.101* | 0.169 (4) |
H74D | 0.1465 | 0.3267 | 1.0948 | 0.101* | 0.169 (4) |
H74E | 0.1453 | 0.4183 | 1.0809 | 0.101* | 0.169 (4) |
H74F | 0.1887 | 0.3587 | 1.0709 | 0.101* | 0.169 (4) |
C72A | 0.0763 (3) | 0.3977 (5) | 1.0492 (3) | 0.0675 (14)* | 0.662 (8) |
H72G | 0.1033 | 0.4337 | 1.0700 | 0.101* | 0.331 (4) |
H72H | 0.0588 | 0.3643 | 1.0661 | 0.101* | 0.331 (4) |
H72I | 0.0473 | 0.4287 | 1.0266 | 0.101* | 0.331 (4) |
H72J | 0.0363 | 0.3841 | 1.0384 | 0.101* | 0.331 (4) |
H72K | 0.0808 | 0.4535 | 1.0424 | 0.101* | 0.331 (4) |
H72L | 0.0923 | 0.3892 | 1.0819 | 0.101* | 0.331 (4) |
C73A | 0.0721 (3) | 0.2683 (4) | 1.0067 (3) | 0.0675 (14)* | 0.662 (8) |
H73G | 0.0883 | 0.2400 | 0.9869 | 0.101* | 0.331 (4) |
H73H | 0.0332 | 0.2830 | 0.9895 | 0.101* | 0.331 (4) |
H73I | 0.0728 | 0.2339 | 1.0320 | 0.101* | 0.331 (4) |
H73J | 0.0413 | 0.2646 | 1.0187 | 0.101* | 0.331 (4) |
H73K | 0.0963 | 0.2216 | 1.0161 | 0.101* | 0.331 (4) |
H73L | 0.0567 | 0.2707 | 0.9736 | 0.101* | 0.331 (4) |
C74A | 0.1653 (2) | 0.3191 (5) | 1.0597 (3) | 0.0675 (14)* | 0.662 (8) |
H74G | 0.1826 | 0.2803 | 1.0454 | 0.101* | 0.331 (4) |
H74H | 0.1601 | 0.2952 | 1.0863 | 0.101* | 0.331 (4) |
H74I | 0.1896 | 0.3658 | 1.0689 | 0.101* | 0.331 (4) |
H74J | 0.1723 | 0.3472 | 1.0883 | 0.101* | 0.331 (4) |
H74K | 0.1948 | 0.3323 | 1.0474 | 0.101* | 0.331 (4) |
H74L | 0.1653 | 0.2617 | 1.0649 | 0.101* | 0.331 (4) |
C75 | 0.06298 (17) | 0.4947 (3) | 0.87626 (14) | 0.0292 (9) | |
C76 | 0.00460 (16) | 0.5167 (2) | 0.84211 (13) | 0.0429 (11) | |
C77 | 0.0009 (3) | 0.4856 (3) | 0.79484 (15) | 0.086 (2) | |
H77A | −0.0357 | 0.4994 | 0.7727 | 0.128* | 0.5 |
H77B | 0.0055 | 0.4277 | 0.7960 | 0.128* | 0.5 |
H77C | 0.0307 | 0.5099 | 0.7860 | 0.128* | 0.5 |
H77D | 0.0360 | 0.4586 | 0.7971 | 0.128* | 0.5 |
H77E | −0.0052 | 0.5303 | 0.7738 | 0.128* | 0.5 |
H77F | −0.0304 | 0.4481 | 0.7838 | 0.128* | 0.5 |
C78 | −0.0055 (2) | 0.6076 (2) | 0.84011 (17) | 0.0513 (13) | |
H78A | −0.0422 | 0.6195 | 0.8174 | 0.077* | 0.5 |
H78B | 0.0239 | 0.6342 | 0.8318 | 0.077* | 0.5 |
H78C | −0.0046 | 0.6265 | 0.8698 | 0.077* | 0.5 |
H78D | 0.0270 | 0.6340 | 0.8619 | 0.077* | 0.5 |
H78E | −0.0391 | 0.6192 | 0.8475 | 0.077* | 0.5 |
H78F | −0.0106 | 0.6270 | 0.8096 | 0.077* | 0.5 |
C79 | −0.0396 (2) | 0.4742 (3) | 0.8580 (2) | 0.079 (2) | |
H79A | −0.0773 | 0.4855 | 0.8367 | 0.119* | 0.5 |
H79B | −0.0365 | 0.4935 | 0.8881 | 0.119* | 0.5 |
H79C | −0.0329 | 0.4168 | 0.8592 | 0.119* | 0.5 |
H79D | −0.0205 | 0.4451 | 0.8860 | 0.119* | 0.5 |
H79E | −0.0613 | 0.4371 | 0.8346 | 0.119* | 0.5 |
H79F | −0.0649 | 0.5137 | 0.8635 | 0.119* | 0.5 |
C80 | 0.08003 (17) | 0.2347 (2) | 0.83653 (15) | 0.0292 (9) | |
C81 | 0.02733 (16) | 0.1823 (2) | 0.82623 (13) | 0.0411 (11) | |
C82 | −0.0143 (2) | 0.2023 (4) | 0.77847 (14) | 0.077 (2) | |
H82A | −0.0478 | 0.1690 | 0.7719 | 0.115* | 0.5 |
H82B | 0.0036 | 0.1923 | 0.7559 | 0.115* | 0.5 |
H82C | −0.0251 | 0.2583 | 0.7774 | 0.115* | 0.5 |
H82D | 0.0016 | 0.2441 | 0.7649 | 0.115* | 0.5 |
H82E | −0.0498 | 0.2208 | 0.7809 | 0.115* | 0.5 |
H82F | −0.0211 | 0.1547 | 0.7595 | 0.115* | 0.5 |
C83 | −0.0015 (2) | 0.1940 (4) | 0.86189 (17) | 0.086 (2) | |
H83A | −0.0345 | 0.1594 | 0.8547 | 0.129* | 0.5 |
H83B | −0.0133 | 0.2495 | 0.8616 | 0.129* | 0.5 |
H83C | 0.0249 | 0.1806 | 0.8919 | 0.129* | 0.5 |
H83D | 0.0193 | 0.2336 | 0.8842 | 0.129* | 0.5 |
H83E | −0.0020 | 0.1435 | 0.8772 | 0.129* | 0.5 |
H83F | −0.0401 | 0.2124 | 0.8469 | 0.129* | 0.5 |
C84 | 0.0483 (3) | 0.0957 (3) | 0.8275 (2) | 0.099 (3) | |
H84A | 0.0165 | 0.0592 | 0.8216 | 0.149* | 0.5 |
H84B | 0.0760 | 0.0845 | 0.8573 | 0.149* | 0.5 |
H84C | 0.0656 | 0.0886 | 0.8043 | 0.149* | 0.5 |
H84D | 0.0889 | 0.0956 | 0.8339 | 0.149* | 0.5 |
H84E | 0.0294 | 0.0704 | 0.7982 | 0.149* | 0.5 |
H84F | 0.0398 | 0.0662 | 0.8512 | 0.149* | 0.5 |
C85 | 0.23319 (17) | 0.2381 (3) | 0.90444 (14) | 0.0284 (9) | |
C86 | 0.2788 (2) | 0.1782 (3) | 0.93215 (18) | 0.0415 (18) | 0.832 (10) |
C87 | 0.2943 (3) | 0.1907 (4) | 0.98383 (16) | 0.064 (2) | 0.832 (10) |
H87A | 0.3092 | 0.2444 | 0.9919 | 0.096* | 0.416 (5) |
H87B | 0.3227 | 0.1517 | 1.0001 | 0.096* | 0.416 (5) |
H87C | 0.2607 | 0.1839 | 0.9921 | 0.096* | 0.416 (5) |
H87D | 0.2859 | 0.1423 | 0.9975 | 0.096* | 0.416 (5) |
H87E | 0.2724 | 0.2350 | 0.9893 | 0.096* | 0.416 (5) |
H87F | 0.3344 | 0.2028 | 0.9973 | 0.096* | 0.416 (5) |
C88 | 0.2558 (3) | 0.0928 (3) | 0.9191 (2) | 0.085 (3) | 0.832 (10) |
H88A | 0.2457 | 0.0853 | 0.8864 | 0.127* | 0.416 (5) |
H88B | 0.2224 | 0.0850 | 0.9276 | 0.127* | 0.416 (5) |
H88C | 0.2846 | 0.0541 | 0.9351 | 0.127* | 0.416 (5) |
H88D | 0.2561 | 0.0643 | 0.9464 | 0.127* | 0.416 (5) |
H88E | 0.2794 | 0.0646 | 0.9052 | 0.127* | 0.416 (5) |
H88F | 0.2173 | 0.0955 | 0.8977 | 0.127* | 0.416 (5) |
C89 | 0.3321 (2) | 0.1897 (5) | 0.9190 (2) | 0.073 (3) | 0.832 (10) |
H89A | 0.3226 | 0.1807 | 0.8865 | 0.110* | 0.416 (5) |
H89B | 0.3610 | 0.1517 | 0.9358 | 0.110* | 0.416 (5) |
H89C | 0.3463 | 0.2439 | 0.9265 | 0.110* | 0.416 (5) |
H89D | 0.3640 | 0.2035 | 0.9460 | 0.110* | 0.416 (5) |
H89E | 0.3255 | 0.2325 | 0.8967 | 0.110* | 0.416 (5) |
H89F | 0.3403 | 0.1403 | 0.9061 | 0.110* | 0.416 (5) |
C86A | 0.2698 (15) | 0.174 (2) | 0.9365 (15) | 0.0415 (18) | 0.168 (10) |
C87A | 0.3215 (13) | 0.224 (2) | 0.9649 (13) | 0.092 (10)* | 0.168 (10) |
H87G | 0.3359 | 0.2537 | 0.9447 | 0.138* | 0.084 (5) |
H87H | 0.3508 | 0.1879 | 0.9836 | 0.138* | 0.084 (5) |
H87I | 0.3104 | 0.2604 | 0.9844 | 0.138* | 0.084 (5) |
H87J | 0.3288 | 0.2143 | 0.9972 | 0.138* | 0.084 (5) |
H87K | 0.3140 | 0.2801 | 0.9582 | 0.138* | 0.084 (5) |
H87L | 0.3543 | 0.2076 | 0.9574 | 0.138* | 0.084 (5) |
C88A | 0.2357 (13) | 0.136 (2) | 0.9496 (12) | 0.092 (10)* | 0.168 (10) |
H88G | 0.2556 | 0.0932 | 0.9700 | 0.138* | 0.084 (5) |
H88H | 0.2064 | 0.1130 | 0.9235 | 0.138* | 0.084 (5) |
H88I | 0.2185 | 0.1717 | 0.9657 | 0.138* | 0.084 (5) |
H88J | 0.1981 | 0.1587 | 0.9361 | 0.138* | 0.084 (5) |
H88K | 0.2473 | 0.1389 | 0.9827 | 0.138* | 0.084 (5) |
H88L | 0.2352 | 0.0803 | 0.9404 | 0.138* | 0.084 (5) |
C89A | 0.2990 (15) | 0.1195 (18) | 0.9030 (12) | 0.092 (10)* | 0.168 (10) |
H89G | 0.3254 | 0.1530 | 0.8946 | 0.138* | 0.084 (5) |
H89H | 0.2691 | 0.1017 | 0.8756 | 0.138* | 0.084 (5) |
H89I | 0.3188 | 0.0733 | 0.9199 | 0.138* | 0.084 (5) |
H89J | 0.2835 | 0.0657 | 0.8988 | 0.138* | 0.084 (5) |
H89K | 0.3398 | 0.1170 | 0.9178 | 0.138* | 0.084 (5) |
H89L | 0.2901 | 0.1453 | 0.8734 | 0.138* | 0.084 (5) |
C4 | 0.3216 (6) | 0.4310 (8) | 0.9187 (5) | 0.0521 (17)* | 0.376 (6) |
H4A | 0.3058 | 0.4304 | 0.9430 | 0.078* | 0.376 (6) |
H4B | 0.3627 | 0.4314 | 0.9317 | 0.078* | 0.376 (6) |
H4C | 0.3092 | 0.3836 | 0.8998 | 0.078* | 0.376 (6) |
C3 | 0.3019 (6) | 0.5035 (9) | 0.8904 (6) | 0.0448 (18)* | 0.376 (6) |
H3A | 0.3077 | 0.5499 | 0.9108 | 0.054* | 0.376 (6) |
H3B | 0.3259 | 0.5112 | 0.8717 | 0.054* | 0.376 (6) |
N1 | 0.2428 (4) | 0.5033 (7) | 0.8601 (4) | 0.0451 (19)* | 0.376 (6) |
H1A | 0.2196 | 0.4962 | 0.8795 | 0.054* | 0.376 (6) |
H1B | 0.2375 | 0.4551 | 0.8411 | 0.054* | 0.376 (6) |
C1 | 0.2185 (6) | 0.5702 (10) | 0.8294 (6) | 0.0448 (18)* | 0.376 (6) |
H1C | 0.2389 | 0.5748 | 0.8078 | 0.054* | 0.376 (6) |
H1D | 0.2256 | 0.6196 | 0.8476 | 0.054* | 0.376 (6) |
C2 | 0.1572 (5) | 0.5663 (10) | 0.8029 (5) | 0.0521 (17)* | 0.376 (6) |
H2A | 0.1487 | 0.5160 | 0.7862 | 0.078* | 0.376 (6) |
H2B | 0.1468 | 0.6107 | 0.7815 | 0.078* | 0.376 (6) |
H2C | 0.1358 | 0.5695 | 0.8235 | 0.078* | 0.376 (6) |
C4A | 0.3463 (11) | 0.4990 (19) | 0.9299 (9) | 0.0521 (17)* | 0.206 (8) |
H4A1 | 0.3714 | 0.5360 | 0.9222 | 0.078* | 0.206 (8) |
H4A2 | 0.3651 | 0.4477 | 0.9385 | 0.078* | 0.206 (8) |
H4A3 | 0.3366 | 0.5203 | 0.9552 | 0.078* | 0.206 (8) |
C3A | 0.2940 (13) | 0.4882 (17) | 0.8899 (11) | 0.0448 (18)* | 0.206 (8) |
H3A1 | 0.3027 | 0.4511 | 0.8689 | 0.054* | 0.206 (8) |
H3A2 | 0.2660 | 0.4617 | 0.9006 | 0.054* | 0.206 (8) |
N1A | 0.2670 (8) | 0.5588 (12) | 0.8637 (7) | 0.0451 (19)* | 0.206 (8) |
H1A1 | 0.2923 | 0.5793 | 0.8484 | 0.054* | 0.206 (8) |
H1A2 | 0.2650 | 0.5999 | 0.8856 | 0.054* | 0.206 (8) |
C1A | 0.2105 (10) | 0.552 (2) | 0.8293 (10) | 0.0448 (18)* | 0.206 (8) |
H1A3 | 0.1830 | 0.5497 | 0.8452 | 0.054* | 0.206 (8) |
H1A4 | 0.2084 | 0.5004 | 0.8136 | 0.054* | 0.206 (8) |
C2A | 0.1919 (12) | 0.6151 (15) | 0.7941 (9) | 0.0521 (17)* | 0.206 (8) |
H2A1 | 0.1773 | 0.6604 | 0.8061 | 0.078* | 0.206 (8) |
H2A2 | 0.1625 | 0.5942 | 0.7673 | 0.078* | 0.206 (8) |
H2A3 | 0.2239 | 0.6323 | 0.7857 | 0.078* | 0.206 (8) |
C4B | 0.3298 (6) | 0.4728 (10) | 0.9360 (4) | 0.0521 (17)* | 0.417 (8) |
H4B1 | 0.3319 | 0.5235 | 0.9517 | 0.078* | 0.417 (8) |
H4B2 | 0.3679 | 0.4528 | 0.9415 | 0.078* | 0.417 (8) |
H4B3 | 0.3089 | 0.4344 | 0.9473 | 0.078* | 0.417 (8) |
C3B | 0.3007 (6) | 0.4846 (10) | 0.8864 (5) | 0.0448 (18)* | 0.417 (8) |
H3B1 | 0.3285 | 0.5038 | 0.8731 | 0.054* | 0.417 (8) |
H3B2 | 0.2867 | 0.4325 | 0.8725 | 0.054* | 0.417 (8) |
N1B | 0.2533 (5) | 0.5409 (8) | 0.8745 (3) | 0.0451 (19)* | 0.417 (8) |
H1B1 | 0.2684 | 0.5931 | 0.8874 | 0.054* | 0.417 (8) |
H1B2 | 0.2274 | 0.5231 | 0.8900 | 0.054* | 0.417 (8) |
C1B | 0.2198 (6) | 0.5533 (11) | 0.8264 (4) | 0.0448 (18)* | 0.417 (8) |
H1B3 | 0.2017 | 0.5024 | 0.8136 | 0.054* | 0.417 (8) |
H1B4 | 0.2455 | 0.5680 | 0.8101 | 0.054* | 0.417 (8) |
C2B | 0.1753 (5) | 0.6155 (8) | 0.8174 (5) | 0.0521 (17)* | 0.417 (8) |
H2B1 | 0.1452 | 0.5965 | 0.8277 | 0.078* | 0.417 (8) |
H2B2 | 0.1601 | 0.6267 | 0.7849 | 0.078* | 0.417 (8) |
H2B3 | 0.1916 | 0.6641 | 0.8338 | 0.078* | 0.417 (8) |
O99 | 0.0315 (4) | 0.0142 (7) | 1.0101 (4) | 0.209 (4)* | |
C99 | 0.0513 (11) | 0.0222 (14) | 0.9662 (9) | 0.239 (9)* | |
O98 | 0.0193 (16) | −0.007 (2) | 0.9357 (13) | 0.294 (16)* | 0.5 |
C98 | 0.1148 (14) | 0.0467 (19) | 0.9943 (11) | 0.191 (12)* | 0.5 |
H98A | 0.1388 | −0.0005 | 0.9997 | 0.287* | 0.5 |
H98B | 0.1167 | 0.0701 | 1.0233 | 0.287* | 0.5 |
H98C | 0.1278 | 0.0856 | 0.9769 | 0.287* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cr1 | 0.0256 (4) | 0.0243 (4) | 0.0229 (4) | −0.0043 (2) | 0.0043 (3) | 0.0005 (2) |
Ni1 | 0.0256 (4) | 0.0243 (4) | 0.0229 (4) | −0.0043 (2) | 0.0043 (3) | 0.0005 (2) |
Cr2 | 0.0219 (3) | 0.0245 (4) | 0.0202 (4) | −0.0028 (2) | 0.0022 (3) | 0.0014 (2) |
Ni2 | 0.0219 (3) | 0.0245 (4) | 0.0202 (4) | −0.0028 (2) | 0.0022 (3) | 0.0014 (2) |
Cr3 | 0.0292 (3) | 0.0231 (3) | 0.0198 (3) | −0.0057 (3) | 0.0052 (3) | −0.0015 (2) |
Cr4 | 0.0258 (3) | 0.0226 (3) | 0.0205 (3) | −0.0021 (3) | 0.0036 (3) | −0.0018 (2) |
Cr5 | 0.0232 (4) | 0.0237 (4) | 0.0342 (4) | 0.0001 (2) | 0.0073 (3) | −0.0032 (3) |
Ni5 | 0.0232 (4) | 0.0237 (4) | 0.0342 (4) | 0.0001 (2) | 0.0073 (3) | −0.0032 (3) |
Cr6 | 0.0221 (3) | 0.0287 (4) | 0.0297 (4) | −0.0001 (2) | 0.0063 (3) | −0.0058 (3) |
Ni6 | 0.0221 (3) | 0.0287 (4) | 0.0297 (4) | −0.0001 (2) | 0.0063 (3) | −0.0058 (3) |
Cr7 | 0.0193 (3) | 0.0369 (4) | 0.0209 (3) | −0.0056 (3) | 0.0054 (3) | −0.0086 (3) |
Cr8 | 0.0238 (4) | 0.0310 (4) | 0.0232 (4) | −0.0058 (3) | 0.0055 (3) | −0.0003 (3) |
Ni8 | 0.0238 (4) | 0.0310 (4) | 0.0232 (4) | −0.0058 (3) | 0.0055 (3) | −0.0003 (3) |
F1 | 0.0230 (11) | 0.0333 (13) | 0.0198 (11) | −0.0043 (9) | 0.0012 (9) | 0.0009 (9) |
F2 | 0.0274 (11) | 0.0253 (12) | 0.0264 (12) | −0.0016 (9) | 0.0042 (10) | 0.0006 (9) |
F3 | 0.0298 (12) | 0.0264 (12) | 0.0219 (11) | −0.0029 (9) | 0.0046 (10) | −0.0006 (9) |
F4 | 0.0245 (11) | 0.0298 (13) | 0.0298 (12) | 0.0005 (10) | 0.0029 (10) | 0.0002 (10) |
F5 | 0.0256 (11) | 0.0266 (12) | 0.0309 (12) | −0.0004 (9) | 0.0060 (10) | −0.0023 (10) |
F6 | 0.0231 (11) | 0.0332 (13) | 0.0237 (11) | −0.0010 (9) | 0.0036 (9) | −0.0054 (10) |
F7 | 0.0220 (11) | 0.0360 (13) | 0.0249 (11) | −0.0044 (10) | 0.0070 (9) | −0.0028 (10) |
F8 | 0.0273 (11) | 0.0282 (12) | 0.0238 (11) | −0.0043 (9) | 0.0061 (10) | 0.0013 (9) |
O10 | 0.0255 (14) | 0.0319 (16) | 0.0231 (14) | −0.0010 (12) | 0.0036 (12) | −0.0007 (12) |
O11 | 0.0306 (15) | 0.0252 (15) | 0.0296 (15) | −0.0039 (12) | 0.0062 (12) | −0.0014 (12) |
O12 | 0.0271 (14) | 0.0248 (15) | 0.0307 (15) | −0.0006 (12) | 0.0041 (12) | 0.0016 (12) |
O13 | 0.0231 (13) | 0.0284 (15) | 0.0207 (13) | −0.0017 (11) | 0.0013 (11) | 0.0007 (11) |
O20 | 0.0275 (14) | 0.0289 (15) | 0.0225 (14) | −0.0032 (12) | 0.0056 (12) | −0.0004 (12) |
O21 | 0.0452 (18) | 0.0315 (16) | 0.0238 (14) | −0.0117 (14) | 0.0103 (13) | −0.0050 (12) |
O22 | 0.0241 (14) | 0.0313 (16) | 0.0257 (14) | −0.0001 (12) | 0.0026 (12) | 0.0040 (12) |
O23 | 0.0249 (14) | 0.0271 (15) | 0.0293 (15) | −0.0024 (11) | 0.0069 (12) | −0.0043 (12) |
O30 | 0.0405 (17) | 0.0343 (17) | 0.0275 (15) | −0.0122 (14) | 0.0145 (13) | −0.0075 (13) |
O31 | 0.0346 (16) | 0.0358 (17) | 0.0324 (16) | −0.0082 (13) | 0.0140 (13) | −0.0104 (13) |
O32 | 0.0441 (18) | 0.0291 (17) | 0.0247 (15) | −0.0049 (13) | −0.0011 (13) | 0.0020 (12) |
O33 | 0.0422 (17) | 0.0261 (15) | 0.0247 (15) | −0.0017 (13) | 0.0019 (13) | 0.0039 (12) |
O40 | 0.0273 (14) | 0.0287 (15) | 0.0266 (15) | 0.0037 (12) | 0.0009 (12) | −0.0055 (12) |
O41 | 0.0229 (13) | 0.0282 (15) | 0.0309 (15) | 0.0008 (12) | 0.0060 (12) | −0.0060 (12) |
O42 | 0.0351 (16) | 0.0277 (16) | 0.0336 (16) | −0.0031 (13) | 0.0111 (13) | −0.0013 (13) |
O43 | 0.0337 (16) | 0.0238 (15) | 0.0490 (19) | 0.0027 (12) | 0.0165 (15) | 0.0020 (13) |
O50 | 0.0315 (16) | 0.0330 (17) | 0.0421 (18) | 0.0040 (13) | 0.0061 (14) | 0.0068 (14) |
O51 | 0.0281 (15) | 0.0273 (16) | 0.0390 (17) | 0.0070 (12) | 0.0058 (13) | 0.0016 (13) |
O52 | 0.0326 (16) | 0.0274 (16) | 0.050 (2) | −0.0052 (13) | 0.0141 (15) | −0.0093 (14) |
O53 | 0.0406 (17) | 0.0323 (17) | 0.0369 (17) | −0.0068 (14) | 0.0102 (14) | −0.0106 (14) |
O60 | 0.0277 (15) | 0.0437 (18) | 0.0364 (17) | −0.0011 (13) | 0.0077 (13) | −0.0136 (14) |
O61 | 0.0260 (15) | 0.057 (2) | 0.0393 (18) | −0.0068 (14) | 0.0100 (14) | −0.0226 (16) |
O62 | 0.0218 (14) | 0.0398 (18) | 0.0305 (15) | −0.0018 (12) | 0.0029 (12) | −0.0035 (13) |
O63 | 0.0286 (15) | 0.0483 (19) | 0.0229 (14) | −0.0 |