Supporting information
Crystallographic Information File (CIF) | |
Structure factor file (CIF format) |
CCDC reference: 131766
Data collection: UCLA CRYSTALLOGRAPHIC PACKAGE; cell refinement: UCLA CRYSTALLOGRAPHIC PACKAGE; data reduction: UCLA CRYSTALLOGRAPHIC PACKAGE; program(s) used to solve structure: CRUNCH (preproduction version; de Graaff, 1998); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: SHELXTL (Sheldrick, 1995); software used to prepare material for publication: local programs.
C42H40O6·C9H12NO2·ClO4·H2O | Dx = 1.292 Mg m−3 Dm = 1.261 Mg m-3 at 295 K. The unit-cell volume at this temperature is 9753; correcting for the difference in volume at 175 K leads to a calculated density at 175 K of 1.294 Mg m−3 Dm measured by flotation (carbon tetrachloride/benzene) |
Mr = 924.44 | Melting point: 420(2) K |
Orthorhombic, P212121 | Cu Kα radiation, λ = 1.54180 Å |
a = 23.048 (7) Å | Cell parameters from 25 reflections |
b = 34.383 (6) Å | θ = 8.0–10.0° |
c = 11.992 (6) Å | µ = 1.26 mm−1 |
V = 9503 (6) Å3 | T = 175 K |
Z = 8 | Cut needle, colorless |
F(000) = 3904 | 0.39 × 0.20 × 0.18 mm |
Rigaku AFC5R diffractometer | Rint = 0.14 |
Radiation source: fine-focus sealed tube | θmax = 60.1°, θmin = 2.6° |
Graphite monochromator | h = 0→25 |
θ/2θ scans | k = 0→38 |
7823 measured reflections | l = 0→13 |
7821 independent reflections | 3 standard reflections every 147 reflections |
6928 reflections with I > 2σ(I) | intensity decay: 4% |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full with fixed elements per cycle | H atoms riding; fixed C-H distances,<u2>H = 1.2 times Ueq of attached C, except for CH3 and NH3+ groups, for which factor was 1.5; CH3 groups rotating about O-C bond; NH3+ groups rotating about C-N bond |
R[F2 > 2σ(F2)] = 0.079 | Calculated w = 1/[σ2(Fo2) + (0.147P)2 + 18.9318P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.225 | (Δ/σ)max = 0.051,0.342,0.287 |
S = 1.00 | Δρmax = 1.03 e Å−3 |
7784 reflections | Δρmin = −0.59 e Å−3 |
1208 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
29 restraints | Extinction coefficient: 0.00111 (12) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983) |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.14 (4) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement on F2 for ALL reflections except for 0 with very negative F2 or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.7311 (3) | 0.2966 (2) | 0.4886 (7) | 0.039 (2) | |
H1 | 0.7506 | 0.3168 | 0.5242 | 0.047* | |
C2 | 0.7375 (4) | 0.2920 (2) | 0.3761 (7) | 0.047 (2) | |
H2 | 0.7603 | 0.3094 | 0.3358 | 0.056* | |
C3 | 0.7098 (4) | 0.2612 (2) | 0.3214 (7) | 0.047 (2) | |
H3 | 0.7148 | 0.2575 | 0.2452 | 0.056* | |
C4 | 0.6750 (4) | 0.2365 (2) | 0.3824 (6) | 0.040 (2) | |
H4 | 0.6556 | 0.2163 | 0.3466 | 0.048* | |
C5 | 0.6687 (3) | 0.2413 (2) | 0.4955 (6) | 0.034 (2) | |
H5 | 0.6457 | 0.2239 | 0.5354 | 0.040* | |
C6 | 0.6961 (3) | 0.2717 (2) | 0.5517 (7) | 0.034 (2) | |
C7 | 0.6888 (3) | 0.2789 (2) | 0.6732 (6) | 0.0286 (14) | |
C8 | 0.6822 (3) | 0.3165 (2) | 0.7095 (6) | 0.0289 (15) | |
H8 | 0.6820 | 0.3366 | 0.6577 | 0.035* | |
C9 | 0.6756 (3) | 0.3254 (2) | 0.8241 (6) | 0.0297 (15) | |
C10 | 0.6714 (3) | 0.3643 (2) | 0.8611 (7) | 0.036 (2) | |
H10 | 0.6730 | 0.3844 | 0.8093 | 0.044* | |
C11 | 0.6650 (4) | 0.3730 (2) | 0.9717 (6) | 0.040 (2) | |
H11 | 0.6625 | 0.3988 | 0.9947 | 0.049* | |
C12 | 0.6621 (3) | 0.3428 (2) | 1.0505 (7) | 0.041 (2) | |
H12 | 0.6573 | 0.3486 | 1.1256 | 0.049* | |
C13 | 0.6662 (3) | 0.3046 (2) | 1.0173 (6) | 0.033 (2) | |
H13 | 0.6641 | 0.2849 | 1.0702 | 0.040* | |
C14 | 0.6735 (3) | 0.2951 (2) | 0.9037 (5) | 0.0252 (14) | |
C15 | 0.6816 (3) | 0.2560 (2) | 0.8658 (6) | 0.0261 (14) | |
C16 | 0.6884 (3) | 0.2486 (2) | 0.7567 (6) | 0.0244 (14) | |
O17 | 0.6970 (2) | 0.21010 (12) | 0.7224 (4) | 0.0277 (10) | |
C18 | 0.7562 (3) | 0.2017 (2) | 0.6933 (7) | 0.030 (2) | |
H18A | 0.7825 | 0.2124 | 0.7484 | 0.036* | |
H18B | 0.7656 | 0.2126 | 0.6210 | 0.036* | |
C19 | 0.7606 (3) | 0.1579 (2) | 0.6906 (7) | 0.035 (2) | |
H19A | 0.7989 | 0.1506 | 0.6644 | 0.042* | |
H19B | 0.7562 | 0.1479 | 0.7658 | 0.042* | |
O20 | 0.7181 (2) | 0.14019 (13) | 0.6206 (4) | 0.0319 (10) | |
C21 | 0.7290 (3) | 0.1451 (2) | 0.5038 (6) | 0.037 (2) | |
H21A | 0.7645 | 0.1319 | 0.4827 | 0.045* | |
H21B | 0.7330 | 0.1725 | 0.4860 | 0.045* | |
C22 | 0.6787 (3) | 0.1282 (2) | 0.4427 (6) | 0.039 (2) | |
H22A | 0.6861 | 0.1288 | 0.3631 | 0.046* | |
H22B | 0.6732 | 0.1013 | 0.4650 | 0.046* | |
O23 | 0.6276 (2) | 0.15005 (14) | 0.4673 (4) | 0.0345 (11) | |
C24 | 0.5774 (3) | 0.1364 (2) | 0.4099 (6) | 0.037 (2) | |
H24A | 0.5668 | 0.1108 | 0.4372 | 0.045* | |
H24B | 0.5855 | 0.1344 | 0.3307 | 0.045* | |
C25 | 0.5292 (3) | 0.1642 (2) | 0.4290 (7) | 0.042 (2) | |
H25A | 0.5399 | 0.1897 | 0.4013 | 0.050* | |
H25B | 0.4949 | 0.1556 | 0.3892 | 0.050* | |
O26 | 0.5171 (2) | 0.16630 (14) | 0.5462 (4) | 0.0357 (11) | |
C27 | 0.4698 (3) | 0.1926 (2) | 0.5691 (7) | 0.037 (2) | |
H27A | 0.4352 | 0.1842 | 0.5299 | 0.044* | |
H27B | 0.4797 | 0.2186 | 0.5439 | 0.044* | |
C28 | 0.4588 (3) | 0.1929 (2) | 0.6927 (7) | 0.038 (2) | |
H28A | 0.4255 | 0.2091 | 0.7093 | 0.046* | |
H28B | 0.4506 | 0.1667 | 0.7182 | 0.046* | |
O29 | 0.5096 (2) | 0.20781 (14) | 0.7497 (5) | 0.0346 (11) | |
C30 | 0.4997 (3) | 0.2131 (2) | 0.8643 (6) | 0.033 (2) | |
H30A | 0.4863 | 0.1889 | 0.8974 | 0.039* | |
H30B | 0.4701 | 0.2327 | 0.8757 | 0.039* | |
C31 | 0.5557 (3) | 0.2256 (2) | 0.9180 (6) | 0.0301 (15) | |
H31A | 0.5709 | 0.2484 | 0.8801 | 0.036* | |
H31B | 0.5489 | 0.2324 | 0.9955 | 0.036* | |
O32 | 0.5964 (2) | 0.19441 (12) | 0.9111 (4) | 0.0276 (10) | |
C33 | 0.6470 (3) | 0.1972 (2) | 0.9747 (5) | 0.0254 (14) | |
C34 | 0.6887 (3) | 0.2246 (2) | 0.9516 (6) | 0.0270 (14) | |
C35 | 0.7424 (3) | 0.2234 (2) | 1.0115 (6) | 0.0291 (15) | |
C36 | 0.7874 (3) | 0.2511 (2) | 0.9957 (7) | 0.033 (2) | |
H36 | 0.7829 | 0.2708 | 0.9432 | 0.040* | |
C37 | 0.8375 (3) | 0.2491 (2) | 1.0573 (7) | 0.040 (2) | |
H37 | 0.8662 | 0.2677 | 1.0470 | 0.048* | |
C38 | 0.8461 (3) | 0.2195 (2) | 1.1353 (6) | 0.038 (2) | |
H38 | 0.8803 | 0.2185 | 1.1765 | 0.046* | |
C39 | 0.8040 (3) | 0.1919 (2) | 1.1508 (6) | 0.035 (2) | |
H39 | 0.8105 | 0.1717 | 1.2009 | 0.042* | |
C40 | 0.7511 (3) | 0.1935 (2) | 1.0925 (6) | 0.031 (2) | |
C41 | 0.7066 (3) | 0.1666 (2) | 1.1132 (6) | 0.0313 (15) | |
H41 | 0.7127 | 0.1472 | 1.1658 | 0.038* | |
C42 | 0.6544 (3) | 0.1680 (2) | 1.0585 (6) | 0.0276 (14) | |
C43 | 0.6090 (3) | 0.1388 (2) | 1.0876 (6) | 0.031 (2) | |
C44 | 0.5507 (3) | 0.1493 (2) | 1.1095 (6) | 0.035 (2) | |
H44 | 0.5394 | 0.1752 | 1.1022 | 0.042* | |
C45 | 0.5106 (3) | 0.1221 (2) | 1.1413 (6) | 0.040 (2) | |
H45 | 0.4722 | 0.1293 | 1.1531 | 0.048* | |
C46 | 0.5274 (3) | 0.0834 (2) | 1.1560 (6) | 0.042 (2) | |
H46 | 0.5006 | 0.0650 | 1.1801 | 0.051* | |
C47 | 0.5836 (4) | 0.0726 (2) | 1.1349 (7) | 0.043 (2) | |
H47 | 0.5943 | 0.0467 | 1.1414 | 0.052* | |
C48 | 0.6246 (3) | 0.1003 (2) | 1.1037 (6) | 0.035 (2) | |
H48 | 0.6630 | 0.0928 | 1.0935 | 0.042* | |
C1C | 0.5014 (3) | 0.0779 (2) | 0.6655 (7) | 0.037 (2) | |
H1C | 0.5155 | 0.0711 | 0.5956 | 0.044* | |
C2C | 0.4435 (3) | 0.0700 (2) | 0.6948 (8) | 0.044 (2) | |
H2C | 0.4191 | 0.0581 | 0.6434 | 0.052* | |
C3C | 0.4222 (3) | 0.0798 (2) | 0.7986 (8) | 0.041 (2) | |
H3C | 0.3838 | 0.0743 | 0.8170 | 0.050* | |
C4C | 0.4585 (3) | 0.0980 (2) | 0.8763 (7) | 0.039 (2) | |
H4C | 0.4447 | 0.1046 | 0.9467 | 0.047* | |
C5C | 0.5160 (3) | 0.1060 (2) | 0.8459 (7) | 0.035 (2) | |
H5C | 0.5402 | 0.1184 | 0.8967 | 0.042* | |
C6C | 0.5372 (3) | 0.0961 (2) | 0.7430 (6) | 0.0293 (15) | |
C7C | 0.5989 (3) | 0.1063 (2) | 0.7106 (6) | 0.0299 (15) | |
H7C | 0.6071 | 0.0951 | 0.6371 | 0.036* | |
N8C | 0.6066 (2) | 0.1496 (2) | 0.7042 (5) | 0.0306 (13) | |
H8C1 | 0.6412 (9) | 0.1550 (2) | 0.675 (4) | 0.046* | |
H8C2 | 0.604 (2) | 0.1597 (2) | 0.7724 (7) | 0.046* | |
H8C3 | 0.5790 (13) | 0.1598 (2) | 0.661 (3) | 0.046* | |
C9C | 0.6429 (3) | 0.0907 (2) | 0.7937 (7) | 0.031 (2) | |
O10C | 0.6726 (2) | 0.11054 (14) | 0.8516 (4) | 0.0380 (12) | |
O11C | 0.6442 (2) | 0.05208 (15) | 0.7893 (6) | 0.051 (2) | |
C12C | 0.6847 (4) | 0.0328 (2) | 0.8657 (9) | 0.055 (2) | |
H12C | 0.680 (2) | 0.0052 (2) | 0.861 (4) | 0.082* | |
H12D | 0.6770 (19) | 0.0412 (15) | 0.9406 (10) | 0.082* | |
H12E | 0.7237 (4) | 0.0395 (15) | 0.846 (3) | 0.082* | |
C51 | 1.1974 (3) | 0.0186 (2) | 0.2335 (7) | 0.039 (2) | |
H51 | 1.2302 | 0.0110 | 0.2729 | 0.047* | |
C52 | 1.1913 (3) | 0.0075 (2) | 0.1237 (7) | 0.043 (2) | |
H52 | 1.2202 | −0.0070 | 0.0894 | 0.051* | |
C53 | 1.1424 (3) | 0.0180 (2) | 0.0647 (7) | 0.040 (2) | |
H53 | 1.1382 | 0.0104 | −0.0093 | 0.048* | |
C54 | 1.0997 (3) | 0.0396 (2) | 0.1160 (6) | 0.036 (2) | |
H54 | 1.0667 | 0.0466 | 0.0762 | 0.043* | |
C55 | 1.1055 (3) | 0.0509 (2) | 0.2259 (6) | 0.031 (2) | |
H55 | 1.0759 | 0.0651 | 0.2595 | 0.037* | |
C56 | 1.1549 (3) | 0.0415 (2) | 0.2876 (7) | 0.035 (2) | |
C57 | 1.1656 (3) | 0.0544 (2) | 0.4030 (6) | 0.0315 (15) | |
C58 | 1.2181 (3) | 0.0705 (2) | 0.4299 (7) | 0.036 (2) | |
H58 | 1.2450 | 0.0743 | 0.3733 | 0.044* | |
C59 | 1.2333 (3) | 0.0814 (2) | 0.5384 (7) | 0.033 (2) | |
C60 | 1.2874 (3) | 0.1007 (2) | 0.5618 (7) | 0.040 (2) | |
H60 | 1.3130 | 0.1065 | 0.5042 | 0.049* | |
C61 | 1.3009 (3) | 0.1103 (2) | 0.6691 (7) | 0.042 (2) | |
H61 | 1.3359 | 0.1228 | 0.6840 | 0.051* | |
C62 | 1.2633 (3) | 0.1019 (2) | 0.7568 (8) | 0.048 (2) | |
H62 | 1.2738 | 0.1085 | 0.8292 | 0.058* | |
C63 | 1.2106 (3) | 0.0837 (2) | 0.7379 (7) | 0.043 (2) | |
H63 | 1.1865 | 0.0774 | 0.7974 | 0.051* | |
C64 | 1.1934 (3) | 0.0746 (2) | 0.6257 (7) | 0.035 (2) | |
C65 | 1.1374 (3) | 0.0594 (2) | 0.5984 (6) | 0.031 (2) | |
C66 | 1.1242 (3) | 0.0513 (2) | 0.4908 (6) | 0.032 (2) | |
O67 | 1.0665 (2) | 0.04193 (12) | 0.4669 (4) | 0.0318 (11) | |
C68 | 1.0535 (3) | 0.0017 (2) | 0.4456 (8) | 0.037 (2) | |
H68A | 1.0723 | −0.0148 | 0.5002 | 0.045* | |
H68B | 1.0667 | −0.0057 | 0.3719 | 0.045* | |
C69 | 0.9885 (3) | −0.0020 (2) | 0.4540 (9) | 0.047 (2) | |
H69A | 0.9773 | −0.0283 | 0.4348 | 0.056* | |
H69B | 0.9767 | 0.0028 | 0.5304 | 0.056* | |
O70 | 0.9586 (2) | 0.02497 (13) | 0.3811 (5) | 0.0364 (11) | |
C71 | 0.9595 (3) | 0.0149 (2) | 0.2651 (7) | 0.041 (2) | |
H71A | 0.9382 | −0.0091 | 0.2530 | 0.049* | |
H71B | 0.9991 | 0.0111 | 0.2402 | 0.049* | |
C72 | 0.9317 (3) | 0.0476 (2) | 0.2011 (7) | 0.043 (2) | |
H72A | 0.9282 | 0.0407 | 0.1230 | 0.051* | |
H72B | 0.8932 | 0.0528 | 0.2301 | 0.051* | |
O73 | 0.9668 (2) | 0.08071 (14) | 0.2125 (4) | 0.0351 (11) | |
C74 | 0.9457 (3) | 0.1133 (2) | 0.1526 (6) | 0.042 (2) | |
H74A | 0.9081 | 0.1209 | 0.1816 | 0.050* | |
H74B | 0.9411 | 0.1065 | 0.0745 | 0.050* | |
C75 | 0.9870 (4) | 0.1461 (2) | 0.1632 (6) | 0.039 (2) | |
H75A | 1.0251 | 0.1382 | 0.1373 | 0.047* | |
H75B | 0.9740 | 0.1678 | 0.1178 | 0.047* | |
O76 | 0.9901 (2) | 0.15769 (14) | 0.2778 (4) | 0.0346 (11) | |
C77 | 1.0264 (3) | 0.1909 (2) | 0.2914 (7) | 0.040 (2) | |
H77A | 1.0102 | 0.2128 | 0.2510 | 0.048* | |
H77B | 1.0646 | 0.1855 | 0.2613 | 0.048* | |
C78 | 1.0313 (3) | 0.2008 (2) | 0.4126 (7) | 0.035 (2) | |
H78A | 1.0554 | 0.2237 | 0.4221 | 0.042* | |
H78B | 0.9932 | 0.2064 | 0.4429 | 0.042* | |
O79 | 1.0564 (2) | 0.16852 (13) | 0.4696 (4) | 0.0337 (11) | |
C80 | 1.0689 (3) | 0.1780 (2) | 0.5848 (6) | 0.034 (2) | |
H80A | 1.0338 | 0.1866 | 0.6220 | 0.041* | |
H80B | 1.0972 | 0.1988 | 0.5883 | 0.041* | |
C81 | 1.0922 (3) | 0.1427 (2) | 0.6411 (7) | 0.037 (2) | |
H81A | 1.1238 | 0.1317 | 0.5979 | 0.045* | |
H81B | 1.1067 | 0.1493 | 0.7146 | 0.045* | |
O82 | 1.0456 (2) | 0.11497 (13) | 0.6502 (4) | 0.0314 (10) | |
C83 | 1.0529 (3) | 0.0812 (2) | 0.7134 (6) | 0.032 (2) | |
C84 | 1.0937 (3) | 0.0535 (2) | 0.6904 (5) | 0.0304 (15) | |
C85 | 1.0922 (3) | 0.0169 (2) | 0.7468 (6) | 0.035 (2) | |
C86 | 1.1309 (3) | −0.0141 (2) | 0.7230 (7) | 0.042 (2) | |
H86 | 1.1602 | −0.0106 | 0.6707 | 0.051* | |
C87 | 1.1257 (4) | −0.0490 (2) | 0.7762 (7) | 0.046 (2) | |
H87 | 1.1514 | −0.0690 | 0.7589 | 0.055* | |
C88 | 1.0827 (4) | −0.0554 (2) | 0.8556 (8) | 0.048 (2) | |
H88 | 1.0804 | −0.0793 | 0.8917 | 0.057* | |
C89 | 1.0444 (3) | −0.0268 (2) | 0.8804 (7) | 0.041 (2) | |
H89 | 1.0152 | −0.0316 | 0.9323 | 0.049* | |
C90 | 1.0478 (3) | 0.0105 (2) | 0.8285 (6) | 0.035 (2) | |
C91 | 1.0095 (3) | 0.0405 (2) | 0.8533 (6) | 0.040 (2) | |
H91 | 0.9812 | 0.0362 | 0.9073 | 0.048* | |
C92 | 1.0112 (3) | 0.0762 (2) | 0.8022 (6) | 0.035 (2) | |
C93 | 0.9692 (4) | 0.1067 (3) | 0.8332 (7) | 0.046 (2) | |
C94 | 0.9877 (5) | 0.1448 (3) | 0.8550 (7) | 0.059 (3) | |
H94 | 1.0267 | 0.1513 | 0.8495 | 0.071* | |
C95 | 0.9461 (5) | 0.1734 (3) | 0.8856 (7) | 0.068 (3) | |
H95 | 0.9565 | 0.1994 | 0.8954 | 0.082* | |
C96 | 0.8873 (5) | 0.1606 (4) | 0.9006 (8) | 0.070 (3) | |
H96 | 0.8597 | 0.1786 | 0.9237 | 0.084* | |
C97 | 0.8699 (4) | 0.1233 (3) | 0.8828 (8) | 0.064 (3) | |
H97 | 0.8313 | 0.1160 | 0.8915 | 0.077* | |
C98 | 0.9111 (4) | 0.0973 (3) | 0.8519 (7) | 0.052 (2) | |
H98 | 0.8999 | 0.0715 | 0.8425 | 0.063* | |
C55C | 0.9155 (3) | 0.1664 (2) | 0.5960 (6) | 0.0305 (15) | |
H55C | 0.9337 | 0.1507 | 0.6486 | 0.037* | |
C54C | 0.9043 (3) | 0.2056 (2) | 0.6199 (6) | 0.034 (2) | |
H54C | 0.9159 | 0.2162 | 0.6878 | 0.040* | |
C53C | 0.8759 (3) | 0.2287 (2) | 0.5420 (6) | 0.035 (2) | |
H53C | 0.8687 | 0.2548 | 0.5575 | 0.042* | |
C52C | 0.8588 (3) | 0.2131 (2) | 0.4426 (7) | 0.037 (2) | |
H52C | 0.8390 | 0.2285 | 0.3915 | 0.044* | |
C51C | 0.8705 (3) | 0.1743 (2) | 0.4168 (6) | 0.035 (2) | |
H51C | 0.8592 | 0.1640 | 0.3485 | 0.042* | |
C56C | 0.8994 (3) | 0.1513 (2) | 0.4944 (6) | 0.0275 (14) | |
C57C | 0.9118 (3) | 0.1094 (2) | 0.4668 (6) | 0.0304 (15) | |
H57C | 0.8920 | 0.1034 | 0.3966 | 0.036* | |
N58C | 0.9752 (2) | 0.1025 (2) | 0.4493 (5) | 0.0304 (12) | |
H58C | 0.9806 (3) | 0.0789 (6) | 0.421 (4) | 0.046* | |
H58D | 0.9937 (4) | 0.1043 (14) | 0.5143 (8) | 0.046* | |
H58E | 0.9892 (5) | 0.1203 (9) | 0.402 (3) | 0.046* | |
C59C | 0.8908 (3) | 0.0807 (2) | 0.5530 (7) | 0.038 (2) | |
O60C | 0.9218 (2) | 0.06103 (15) | 0.6092 (5) | 0.0425 (13) | |
O61C | 0.8327 (2) | 0.0810 (2) | 0.5589 (5) | 0.0479 (14) | |
C62C | 0.8062 (4) | 0.0559 (3) | 0.6419 (8) | 0.056 (2) | |
H62C | 0.7649 (5) | 0.0593 (15) | 0.641 (4) | 0.085* | |
H62D | 0.821 (2) | 0.0626 (13) | 0.7145 (11) | 0.085* | |
H62E | 0.816 (2) | 0.0293 (3) | 0.626 (3) | 0.085* | |
Cl1A | 0.66440 (9) | 0.01254 (5) | 0.4372 (2) | 0.0546 (5) | |
O2A | 0.7178 (9) | 0.0287 (6) | 0.4802 (18) | 0.090 (6)* | 0.50 |
O2A' | 0.7168 (6) | 0.0354 (4) | 0.4325 (13) | 0.055 (3)* | 0.50 |
O3A | 0.6168 (4) | 0.0333 (2) | 0.4805 (10) | 0.101 (3) | |
O4A | 0.6683 (5) | −0.0254 (2) | 0.4733 (11) | 0.131 (4) | |
O5A | 0.6608 (6) | 0.0099 (4) | 0.3164 (9) | 0.139 (4) | |
O1W | 0.7958 (3) | 0.0915 (2) | 0.2974 (7) | 0.081 (2) | |
O2W | 0.7432 (4) | 0.0455 (2) | 0.1498 (8) | 0.078 (2) | 0.85 |
O3W | 1.3175 (14) | 0.1045 (9) | 1.034 (3) | 0.036 (7)* | 0.15 |
Cl11 | 0.8483 (2) | 0.33241 (10) | 0.7379 (3) | 0.0620 (10)* | 0.55 |
O12A | 0.8241 (2) | 0.29351 (12) | 0.7383 (6) | 0.066 (2)* | 0.80 |
O13A | 0.8040 (3) | 0.3601 (2) | 0.7057 (8) | 0.066 (3)* | 0.55 |
O14A | 0.8960 (3) | 0.3342 (2) | 0.6593 (8) | 0.156 (10)* | 0.55 |
O15A | 0.8694 (5) | 0.3419 (2) | 0.8487 (5) | 0.119 (7)* | 0.55 |
Cl16 | 0.9087 (4) | 0.2968 (2) | 0.8110 (7) | 0.052 (2)* | 0.20 |
O17A | 0.9591 (5) | 0.2726 (4) | 0.8314 (15) | 0.039 (6)* | 0.20 |
O18A | 0.8586 (5) | 0.2723 (5) | 0.7904 (17) | 0.054 (7)* | 0.20 |
O19A | 0.8979 (9) | 0.3211 (5) | 0.9077 (13) | 0.064 (9)* | 0.20 |
O20A | 0.9192 (8) | 0.3212 (5) | 0.7145 (13) | 0.068 (9)* | 0.20 |
Cl21 | 0.8784 (2) | 0.3129 (2) | 0.7637 (5) | 0.040 (2)* | 0.25 |
O22A | 0.9261 (3) | 0.2859 (4) | 0.7486 (18) | 0.103 (11)* | 0.25 |
O23A | 0.8774 (6) | 0.3263 (6) | 0.8783 (8) | 0.069 (8)* | 0.25 |
O24A | 0.8859 (6) | 0.3458 (4) | 0.6896 (15) | 0.077 (8)* | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.043 (4) | 0.028 (4) | 0.048 (5) | −0.002 (3) | −0.002 (4) | 0.002 (3) |
C2 | 0.055 (5) | 0.038 (4) | 0.047 (5) | 0.001 (4) | 0.016 (4) | 0.009 (4) |
C3 | 0.054 (5) | 0.040 (4) | 0.046 (5) | 0.009 (4) | 0.009 (4) | 0.001 (4) |
C4 | 0.048 (4) | 0.034 (4) | 0.037 (4) | 0.003 (4) | −0.006 (4) | 0.001 (3) |
C5 | 0.033 (4) | 0.029 (4) | 0.039 (4) | 0.002 (3) | 0.000 (3) | 0.004 (3) |
C6 | 0.033 (4) | 0.026 (3) | 0.042 (4) | 0.004 (3) | 0.007 (3) | 0.000 (3) |
C7 | 0.025 (3) | 0.031 (3) | 0.029 (3) | −0.002 (3) | 0.001 (3) | 0.003 (3) |
C8 | 0.029 (3) | 0.028 (3) | 0.030 (3) | −0.001 (3) | −0.001 (3) | 0.002 (3) |
C9 | 0.027 (3) | 0.030 (3) | 0.032 (4) | −0.002 (3) | −0.003 (3) | 0.001 (3) |
C10 | 0.041 (4) | 0.022 (3) | 0.046 (4) | 0.004 (3) | 0.002 (4) | −0.001 (3) |
C11 | 0.052 (5) | 0.028 (4) | 0.042 (4) | 0.000 (3) | 0.001 (4) | −0.003 (3) |
C12 | 0.048 (4) | 0.033 (4) | 0.041 (4) | 0.000 (3) | 0.000 (4) | −0.008 (3) |
C13 | 0.034 (4) | 0.031 (4) | 0.035 (4) | −0.002 (3) | 0.003 (3) | 0.004 (3) |
C14 | 0.024 (3) | 0.028 (3) | 0.024 (3) | −0.001 (3) | 0.000 (3) | −0.001 (3) |
C15 | 0.019 (3) | 0.024 (3) | 0.036 (4) | 0.000 (3) | 0.000 (3) | 0.001 (3) |
C16 | 0.020 (3) | 0.020 (3) | 0.034 (4) | 0.000 (3) | 0.000 (3) | 0.002 (3) |
O17 | 0.022 (2) | 0.023 (2) | 0.038 (3) | 0.002 (2) | 0.003 (2) | −0.006 (2) |
C18 | 0.017 (3) | 0.027 (3) | 0.048 (4) | 0.003 (3) | 0.003 (3) | −0.007 (3) |
C19 | 0.023 (3) | 0.031 (4) | 0.050 (4) | 0.001 (3) | −0.004 (3) | −0.004 (3) |
O20 | 0.028 (2) | 0.030 (2) | 0.038 (3) | 0.000 (2) | 0.003 (2) | −0.005 (2) |
C21 | 0.035 (4) | 0.041 (4) | 0.036 (4) | 0.001 (3) | 0.004 (3) | −0.002 (3) |
C22 | 0.042 (4) | 0.042 (4) | 0.032 (4) | 0.004 (3) | −0.001 (3) | −0.009 (3) |
O23 | 0.032 (2) | 0.035 (3) | 0.037 (3) | 0.002 (2) | −0.004 (2) | −0.006 (2) |
C24 | 0.037 (4) | 0.042 (4) | 0.032 (4) | −0.008 (3) | −0.005 (3) | −0.001 (3) |
C25 | 0.038 (4) | 0.047 (4) | 0.041 (4) | −0.006 (4) | −0.011 (4) | 0.006 (4) |
O26 | 0.034 (3) | 0.034 (2) | 0.038 (3) | 0.003 (2) | −0.010 (2) | 0.003 (2) |
C27 | 0.031 (4) | 0.029 (4) | 0.050 (4) | 0.002 (3) | −0.012 (4) | 0.001 (3) |
C28 | 0.021 (3) | 0.035 (4) | 0.058 (5) | 0.001 (3) | −0.010 (3) | −0.004 (4) |
O29 | 0.026 (2) | 0.033 (2) | 0.045 (3) | −0.002 (2) | −0.006 (2) | −0.001 (2) |
C30 | 0.020 (3) | 0.032 (4) | 0.047 (4) | 0.003 (3) | 0.000 (3) | 0.001 (3) |
C31 | 0.030 (3) | 0.023 (3) | 0.037 (4) | 0.007 (3) | −0.003 (3) | −0.001 (3) |
O32 | 0.022 (2) | 0.023 (2) | 0.037 (3) | 0.000 (2) | −0.006 (2) | 0.000 (2) |
C33 | 0.023 (3) | 0.025 (3) | 0.028 (3) | 0.001 (3) | −0.001 (3) | −0.001 (3) |
C34 | 0.025 (3) | 0.026 (3) | 0.030 (3) | 0.005 (3) | −0.003 (3) | −0.002 (3) |
C35 | 0.022 (3) | 0.026 (3) | 0.039 (4) | 0.005 (3) | 0.005 (3) | −0.003 (3) |
C36 | 0.027 (3) | 0.026 (3) | 0.047 (4) | 0.002 (3) | 0.000 (3) | −0.001 (3) |
C37 | 0.024 (3) | 0.044 (4) | 0.052 (5) | −0.002 (3) | −0.003 (3) | −0.010 (4) |
C38 | 0.031 (4) | 0.046 (4) | 0.037 (4) | 0.002 (3) | −0.006 (3) | −0.004 (3) |
C39 | 0.033 (4) | 0.038 (4) | 0.035 (4) | 0.002 (3) | −0.006 (3) | 0.001 (3) |
C40 | 0.025 (3) | 0.028 (3) | 0.040 (4) | 0.003 (3) | −0.003 (3) | −0.002 (3) |
C41 | 0.028 (3) | 0.033 (4) | 0.032 (4) | 0.006 (3) | 0.001 (3) | 0.002 (3) |
C42 | 0.024 (3) | 0.032 (3) | 0.026 (3) | 0.004 (3) | −0.001 (3) | 0.003 (3) |
C43 | 0.030 (4) | 0.029 (4) | 0.035 (4) | 0.000 (3) | 0.001 (3) | −0.002 (3) |
C44 | 0.031 (4) | 0.037 (4) | 0.037 (4) | 0.002 (3) | 0.001 (3) | 0.000 (3) |
C45 | 0.032 (4) | 0.051 (5) | 0.036 (4) | −0.003 (3) | 0.002 (3) | −0.002 (4) |
C46 | 0.040 (4) | 0.052 (5) | 0.035 (4) | −0.014 (4) | 0.003 (3) | 0.000 (4) |
C47 | 0.059 (5) | 0.031 (4) | 0.040 (4) | −0.008 (4) | 0.002 (4) | 0.004 (3) |
C48 | 0.034 (4) | 0.037 (4) | 0.034 (4) | −0.003 (3) | −0.003 (3) | −0.001 (3) |
C1C | 0.031 (4) | 0.028 (4) | 0.051 (4) | −0.003 (3) | −0.005 (3) | 0.002 (3) |
C2C | 0.031 (4) | 0.032 (4) | 0.068 (6) | −0.004 (3) | −0.016 (4) | 0.017 (4) |
C3C | 0.021 (3) | 0.035 (4) | 0.069 (6) | −0.009 (3) | −0.010 (4) | 0.017 (4) |
C4C | 0.026 (4) | 0.040 (4) | 0.051 (5) | −0.001 (3) | 0.007 (3) | 0.017 (4) |
C5C | 0.026 (4) | 0.027 (3) | 0.053 (5) | −0.005 (3) | −0.004 (3) | 0.008 (3) |
C6C | 0.030 (4) | 0.020 (3) | 0.038 (4) | 0.000 (3) | −0.002 (3) | 0.006 (3) |
C7C | 0.027 (3) | 0.024 (3) | 0.039 (4) | −0.002 (3) | −0.007 (3) | 0.003 (3) |
N8C | 0.022 (3) | 0.023 (3) | 0.046 (3) | −0.003 (2) | −0.003 (3) | 0.002 (3) |
C9C | 0.021 (3) | 0.024 (3) | 0.048 (4) | 0.001 (3) | −0.001 (3) | −0.005 (3) |
O10C | 0.035 (3) | 0.036 (3) | 0.043 (3) | −0.002 (2) | −0.004 (2) | 0.002 (2) |
O11C | 0.045 (3) | 0.028 (3) | 0.080 (4) | 0.007 (2) | −0.024 (3) | 0.000 (3) |
C12C | 0.044 (5) | 0.035 (4) | 0.086 (7) | 0.013 (4) | −0.019 (5) | 0.011 (4) |
C51 | 0.034 (4) | 0.039 (4) | 0.045 (4) | 0.006 (3) | −0.001 (4) | 0.001 (3) |
C52 | 0.038 (4) | 0.038 (4) | 0.053 (5) | 0.009 (3) | 0.005 (4) | −0.005 (4) |
C53 | 0.044 (4) | 0.037 (4) | 0.040 (4) | −0.008 (3) | 0.001 (4) | −0.005 (3) |
C54 | 0.033 (4) | 0.033 (4) | 0.043 (4) | −0.001 (3) | −0.002 (3) | 0.005 (3) |
C55 | 0.027 (3) | 0.026 (3) | 0.040 (4) | −0.005 (3) | 0.000 (3) | 0.001 (3) |
C56 | 0.029 (4) | 0.025 (3) | 0.052 (4) | 0.001 (3) | 0.001 (3) | 0.000 (3) |
C57 | 0.028 (3) | 0.027 (3) | 0.040 (4) | 0.006 (3) | −0.001 (3) | −0.001 (3) |
C58 | 0.031 (4) | 0.030 (3) | 0.048 (4) | 0.000 (3) | 0.000 (3) | −0.001 (3) |
C59 | 0.026 (3) | 0.024 (3) | 0.050 (4) | 0.009 (3) | −0.005 (3) | −0.009 (3) |
C60 | 0.030 (4) | 0.038 (4) | 0.054 (5) | 0.005 (3) | −0.005 (4) | −0.006 (4) |
C61 | 0.024 (4) | 0.040 (4) | 0.063 (5) | 0.011 (3) | −0.013 (4) | −0.007 (4) |
C62 | 0.037 (4) | 0.047 (4) | 0.061 (5) | 0.015 (4) | −0.018 (4) | −0.015 (4) |
C63 | 0.036 (4) | 0.041 (4) | 0.051 (5) | 0.011 (3) | −0.008 (4) | −0.011 (4) |
C64 | 0.031 (4) | 0.029 (3) | 0.045 (4) | 0.011 (3) | −0.008 (3) | −0.005 (3) |
C65 | 0.026 (3) | 0.028 (3) | 0.040 (4) | 0.008 (3) | −0.001 (3) | −0.003 (3) |
C66 | 0.025 (3) | 0.023 (3) | 0.047 (4) | 0.002 (3) | −0.001 (3) | −0.002 (3) |
O67 | 0.027 (2) | 0.021 (2) | 0.048 (3) | −0.001 (2) | −0.003 (2) | −0.004 (2) |
C68 | 0.029 (4) | 0.018 (3) | 0.065 (5) | −0.004 (3) | −0.001 (4) | 0.001 (3) |
C69 | 0.034 (4) | 0.021 (3) | 0.085 (6) | −0.006 (3) | 0.013 (4) | 0.004 (4) |
O70 | 0.029 (2) | 0.025 (2) | 0.055 (3) | 0.000 (2) | 0.000 (2) | −0.005 (2) |
C71 | 0.031 (4) | 0.038 (4) | 0.054 (5) | −0.006 (3) | 0.001 (4) | −0.018 (4) |
C72 | 0.030 (4) | 0.051 (5) | 0.047 (5) | −0.003 (3) | −0.004 (3) | −0.017 (4) |
O73 | 0.030 (2) | 0.036 (3) | 0.039 (3) | 0.004 (2) | −0.006 (2) | −0.003 (2) |
C74 | 0.038 (4) | 0.059 (5) | 0.028 (4) | 0.013 (4) | −0.003 (3) | 0.000 (3) |
C75 | 0.051 (4) | 0.046 (4) | 0.019 (3) | 0.011 (4) | −0.002 (3) | 0.009 (3) |
O76 | 0.033 (2) | 0.038 (3) | 0.033 (3) | 0.002 (2) | 0.000 (2) | 0.008 (2) |
C77 | 0.038 (4) | 0.037 (4) | 0.045 (4) | −0.003 (3) | 0.001 (4) | 0.017 (3) |
C78 | 0.027 (3) | 0.022 (3) | 0.056 (5) | −0.001 (3) | 0.005 (3) | 0.000 (3) |
O79 | 0.028 (2) | 0.026 (2) | 0.047 (3) | 0.002 (2) | −0.004 (2) | 0.005 (2) |
C80 | 0.034 (4) | 0.025 (3) | 0.043 (4) | 0.001 (3) | −0.005 (3) | −0.004 (3) |
C81 | 0.038 (4) | 0.035 (4) | 0.039 (4) | 0.004 (3) | −0.009 (3) | −0.002 (3) |
O82 | 0.032 (2) | 0.027 (2) | 0.035 (3) | 0.007 (2) | −0.005 (2) | 0.002 (2) |
C83 | 0.036 (4) | 0.029 (3) | 0.031 (4) | 0.007 (3) | −0.006 (3) | 0.001 (3) |
C84 | 0.035 (4) | 0.033 (4) | 0.023 (3) | 0.009 (3) | −0.004 (3) | −0.002 (3) |
C85 | 0.036 (4) | 0.034 (4) | 0.034 (4) | 0.004 (3) | −0.006 (3) | 0.003 (3) |
C86 | 0.040 (4) | 0.036 (4) | 0.051 (5) | 0.002 (3) | −0.007 (4) | 0.005 (4) |
C87 | 0.048 (5) | 0.034 (4) | 0.056 (5) | 0.010 (4) | −0.018 (4) | 0.002 (4) |
C88 | 0.051 (5) | 0.035 (4) | 0.058 (5) | −0.004 (4) | −0.020 (4) | 0.008 (4) |
C89 | 0.044 (4) | 0.040 (4) | 0.038 (4) | −0.009 (3) | −0.010 (4) | 0.009 (3) |
C90 | 0.037 (4) | 0.041 (4) | 0.026 (3) | 0.004 (3) | −0.008 (3) | 0.000 (3) |
C91 | 0.042 (4) | 0.047 (4) | 0.031 (4) | 0.005 (4) | −0.002 (3) | 0.008 (3) |
C92 | 0.036 (4) | 0.042 (4) | 0.027 (3) | 0.008 (3) | 0.000 (3) | 0.001 (3) |
C93 | 0.056 (5) | 0.049 (5) | 0.032 (4) | 0.018 (4) | −0.006 (4) | 0.004 (4) |
C94 | 0.075 (6) | 0.068 (6) | 0.034 (4) | 0.039 (5) | −0.003 (4) | 0.003 (4) |
C95 | 0.116 (9) | 0.063 (6) | 0.027 (4) | 0.047 (6) | −0.018 (5) | −0.008 (4) |
C96 | 0.062 (6) | 0.114 (10) | 0.033 (5) | 0.047 (7) | −0.006 (4) | 0.008 (5) |
C97 | 0.056 (6) | 0.093 (8) | 0.044 (5) | 0.038 (6) | −0.006 (4) | −0.004 (5) |
C98 | 0.045 (5) | 0.073 (6) | 0.038 (4) | 0.026 (4) | 0.002 (4) | 0.002 (4) |
C55C | 0.030 (3) | 0.030 (3) | 0.031 (4) | 0.007 (3) | −0.002 (3) | 0.004 (3) |
C54C | 0.032 (3) | 0.029 (3) | 0.040 (4) | 0.002 (3) | 0.003 (3) | −0.004 (3) |
C53C | 0.032 (4) | 0.028 (3) | 0.044 (4) | 0.002 (3) | 0.005 (3) | 0.002 (3) |
C52C | 0.031 (4) | 0.036 (4) | 0.044 (4) | 0.010 (3) | 0.005 (3) | 0.013 (3) |
C51C | 0.036 (4) | 0.041 (4) | 0.027 (3) | 0.007 (3) | −0.001 (3) | 0.004 (3) |
C56C | 0.022 (3) | 0.029 (3) | 0.031 (4) | 0.003 (3) | 0.009 (3) | 0.002 (3) |
C57C | 0.025 (3) | 0.030 (3) | 0.036 (4) | 0.002 (3) | −0.002 (3) | 0.000 (3) |
N58C | 0.025 (3) | 0.027 (3) | 0.039 (3) | 0.006 (2) | 0.001 (3) | −0.005 (3) |
C59C | 0.033 (4) | 0.031 (4) | 0.049 (5) | −0.001 (3) | 0.005 (4) | −0.007 (4) |
O60C | 0.041 (3) | 0.036 (3) | 0.050 (3) | 0.006 (2) | 0.007 (3) | 0.010 (3) |
O61C | 0.031 (3) | 0.042 (3) | 0.070 (4) | −0.004 (2) | 0.010 (3) | 0.011 (3) |
C62C | 0.054 (5) | 0.051 (5) | 0.064 (6) | −0.019 (4) | 0.014 (5) | 0.011 (4) |
Cl1A | 0.0495 (11) | 0.0353 (9) | 0.0789 (15) | 0.0012 (9) | −0.0056 (11) | −0.0122 (10) |
O3A | 0.075 (5) | 0.076 (5) | 0.153 (9) | 0.017 (4) | 0.025 (6) | −0.027 (6) |
O4A | 0.151 (9) | 0.057 (5) | 0.185 (11) | 0.026 (6) | 0.064 (9) | 0.031 (6) |
O5A | 0.158 (10) | 0.178 (11) | 0.081 (6) | −0.007 (9) | −0.022 (7) | −0.013 (7) |
O1W | 0.062 (4) | 0.086 (5) | 0.096 (6) | 0.011 (4) | 0.018 (4) | −0.016 (5) |
O2W | 0.073 (5) | 0.064 (5) | 0.096 (6) | 0.008 (4) | −0.019 (5) | −0.016 (5) |
C1—C2 | 1.367 (12) | C58—C59 | 1.399 (11) |
C1—C6 | 1.399 (11) | C59—C64 | 1.413 (11) |
C2—C3 | 1.398 (12) | C59—C60 | 1.440 (10) |
C3—C4 | 1.380 (12) | C60—C61 | 1.365 (12) |
C4—C5 | 1.374 (11) | C61—C62 | 1.393 (13) |
C5—C6 | 1.396 (11) | C62—C63 | 1.386 (12) |
C6—C7 | 1.487 (11) | C63—C64 | 1.436 (12) |
C7—C8 | 1.373 (10) | C64—C65 | 1.432 (10) |
C7—C16 | 1.444 (9) | C65—C66 | 1.355 (11) |
C8—C9 | 1.415 (10) | C65—C84 | 1.507 (10) |
C9—C14 | 1.414 (10) | C66—O67 | 1.397 (8) |
C9—C10 | 1.412 (10) | O67—C68 | 1.437 (8) |
C10—C11 | 1.368 (11) | C68—C69 | 1.506 (10) |
C11—C12 | 1.407 (11) | C69—O70 | 1.448 (10) |
C12—C13 | 1.374 (10) | O70—C71 | 1.433 (10) |
C13—C14 | 1.411 (10) | C71—C72 | 1.505 (12) |
C14—C15 | 1.433 (9) | C72—O73 | 1.402 (9) |
C15—C16 | 1.341 (10) | O73—C74 | 1.417 (9) |
C15—C34 | 1.500 (9) | C74—C75 | 1.481 (12) |
C16—O17 | 1.402 (8) | C75—O76 | 1.432 (9) |
O17—C18 | 1.438 (7) | O76—C77 | 1.426 (9) |
C18—C19 | 1.510 (9) | C77—C78 | 1.496 (11) |
C19—O20 | 1.425 (8) | C78—O79 | 1.426 (8) |
O20—C21 | 1.434 (9) | O79—C80 | 1.449 (9) |
C21—C22 | 1.489 (11) | C80—C81 | 1.489 (10) |
C22—O23 | 1.428 (9) | C81—O82 | 1.438 (9) |
O23—C24 | 1.425 (9) | O82—C83 | 1.398 (8) |
C24—C25 | 1.484 (11) | C83—C84 | 1.366 (10) |
C25—O26 | 1.434 (10) | C83—C92 | 1.443 (10) |
O26—C27 | 1.444 (9) | C84—C85 | 1.428 (10) |
C27—C28 | 1.503 (12) | C85—C86 | 1.418 (11) |
C28—O29 | 1.448 (8) | C85—C90 | 1.433 (11) |
O29—C30 | 1.405 (10) | C86—C87 | 1.365 (11) |
C30—C31 | 1.506 (10) | C87—C88 | 1.391 (13) |
C31—O32 | 1.428 (7) | C88—C89 | 1.355 (12) |
O32—C33 | 1.396 (8) | C89—C90 | 1.429 (10) |
C33—C34 | 1.376 (9) | C90—C91 | 1.393 (10) |
C33—C42 | 1.429 (9) | C91—C92 | 1.373 (11) |
C34—C35 | 1.430 (10) | C92—C93 | 1.473 (11) |
C35—C40 | 1.427 (10) | C93—C94 | 1.404 (14) |
C35—C36 | 1.423 (10) | C93—C98 | 1.395 (13) |
C36—C37 | 1.372 (11) | C94—C95 | 1.421 (12) |
C37—C38 | 1.396 (11) | C95—C96 | 1.44 (2) |
C38—C39 | 1.368 (11) | C96—C97 | 1.36 (2) |
C39—C40 | 1.407 (10) | C97—C98 | 1.357 (12) |
C40—C41 | 1.404 (10) | C55C—C56C | 1.375 (10) |
C41—C42 | 1.370 (10) | C55C—C54C | 1.403 (10) |
C42—C43 | 1.491 (10) | C54C—C53C | 1.389 (11) |
C43—C48 | 1.387 (10) | C53C—C52C | 1.365 (11) |
C43—C44 | 1.415 (10) | C52C—C51C | 1.395 (10) |
C44—C45 | 1.371 (11) | C51C—C56C | 1.393 (10) |
C45—C46 | 1.396 (12) | C56C—C57C | 1.506 (9) |
C46—C47 | 1.369 (12) | C57C—N58C | 1.496 (8) |
C47—C48 | 1.393 (11) | C57C—C59C | 1.508 (11) |
C1C—C6C | 1.391 (10) | C59C—O60C | 1.193 (9) |
C1C—C2C | 1.406 (11) | C59C—O61C | 1.341 (9) |
C2C—C3C | 1.379 (13) | O61C—C62C | 1.450 (10) |
C3C—C4C | 1.399 (12) | Cl1A—O4A | 1.378 (8) |
C4C—C5C | 1.402 (10) | Cl1A—O3A | 1.408 (8) |
C5C—C6C | 1.370 (11) | Cl1A—O2A' | 1.442 (14) |
C6C—C7C | 1.516 (9) | Cl1A—O2A | 1.45 (2) |
C7C—N8C | 1.501 (8) | Cl1A—O5A | 1.455 (10) |
C7C—C9C | 1.519 (10) | O2A—O2A' | 0.62 (2) |
C9C—O10C | 1.190 (8) | Cl11—O12A | 1.4496 (10) |
C9C—O11C | 1.331 (9) | Cl11—O13A | 1.4499 (10) |
O11C—C12C | 1.466 (9) | Cl11—O14A | 1.4501 (10) |
C51—C52 | 1.378 (12) | Cl11—O15A | 1.4507 (11) |
C51—C56 | 1.412 (10) | Cl16—O20A | 1.4498 (11) |
C52—C53 | 1.378 (11) | Cl16—O17A | 1.4500 (10) |
C53—C54 | 1.377 (11) | Cl16—O19A | 1.4502 (11) |
C54—C55 | 1.381 (11) | Cl16—O18A | 1.4502 (10) |
C55—C56 | 1.396 (10) | Cl21—O24A | 1.4500 (11) |
C56—C57 | 1.475 (11) | Cl21—O22A | 1.4499 (11) |
C57—C58 | 1.369 (10) | Cl21—O23A | 1.4503 (13) |
C57—C66 | 1.424 (10) | ||
C2—C1—C6 | 121.8 (8) | C64—C59—C60 | 119.7 (7) |
C1—C2—C3 | 120.0 (8) | C61—C60—C59 | 119.5 (8) |
C4—C3—C2 | 118.9 (8) | C60—C61—C62 | 121.3 (7) |
C5—C4—C3 | 120.7 (8) | C63—C62—C61 | 121.1 (8) |
C4—C5—C6 | 121.3 (7) | C62—C63—C64 | 119.5 (8) |
C1—C6—C5 | 117.3 (7) | C59—C64—C65 | 118.6 (7) |
C1—C6—C7 | 119.6 (7) | C59—C64—C63 | 118.6 (7) |
C5—C6—C7 | 123.2 (7) | C65—C64—C63 | 122.8 (7) |
C8—C7—C16 | 117.3 (6) | C66—C65—C64 | 119.6 (7) |
C8—C7—C6 | 118.7 (6) | C66—C65—C84 | 121.3 (6) |
C16—C7—C6 | 124.0 (6) | C64—C65—C84 | 119.0 (7) |
C7—C8—C9 | 121.5 (6) | C65—C66—O67 | 117.1 (6) |
C14—C9—C8 | 120.0 (6) | C65—C66—C57 | 122.6 (6) |
C14—C9—C10 | 118.8 (6) | O67—C66—C57 | 120.2 (6) |
C8—C9—C10 | 121.2 (6) | C66—O67—C68 | 117.2 (5) |
C11—C10—C9 | 121.4 (7) | O67—C68—C69 | 106.1 (6) |
C10—C11—C12 | 119.5 (7) | O70—C69—C68 | 112.3 (6) |
C13—C12—C11 | 120.6 (7) | C71—O70—C69 | 115.1 (6) |
C12—C13—C14 | 120.5 (7) | O70—C71—C72 | 108.0 (6) |
C9—C14—C13 | 119.1 (6) | O73—C72—C71 | 108.2 (6) |
C9—C14—C15 | 118.2 (6) | C72—O73—C74 | 113.3 (6) |
C13—C14—C15 | 122.6 (6) | O73—C74—C75 | 109.8 (6) |
C16—C15—C14 | 120.1 (6) | O76—C75—C74 | 109.1 (6) |
C16—C15—C34 | 121.4 (6) | C77—O76—C75 | 111.2 (5) |
C14—C15—C34 | 118.2 (6) | O76—C77—C78 | 109.7 (6) |
C15—C16—O17 | 118.7 (6) | O79—C78—C77 | 108.6 (6) |
C15—C16—C7 | 122.8 (6) | C78—O79—C80 | 111.3 (5) |
O17—C16—C7 | 118.5 (6) | O79—C80—C81 | 108.8 (6) |
C16—O17—C18 | 113.3 (5) | O82—C81—C80 | 107.8 (6) |
O17—C18—C19 | 105.6 (5) | C83—O82—C81 | 120.2 (5) |
O20—C19—C18 | 113.1 (6) | C84—C83—O82 | 123.5 (6) |
C19—O20—C21 | 113.9 (6) | C84—C83—C92 | 121.7 (6) |
O20—C21—C22 | 107.4 (6) | O82—C83—C92 | 114.7 (6) |
O23—C22—C21 | 109.6 (6) | C83—C84—C85 | 120.1 (7) |
C24—O23—C22 | 113.3 (5) | C83—C84—C65 | 120.9 (6) |
O23—C24—C25 | 108.6 (6) | C85—C84—C65 | 118.7 (6) |
O26—C25—C24 | 109.3 (6) | C86—C85—C84 | 123.5 (7) |
C25—O26—C27 | 111.4 (6) | C86—C85—C90 | 118.1 (7) |
O26—C27—C28 | 108.6 (6) | C84—C85—C90 | 118.4 (6) |
O29—C28—C27 | 109.3 (6) | C87—C86—C85 | 120.7 (8) |
C30—O29—C28 | 112.1 (5) | C86—C87—C88 | 121.5 (8) |
O29—C30—C31 | 108.4 (6) | C89—C88—C87 | 119.9 (7) |
O32—C31—C30 | 108.8 (5) | C88—C89—C90 | 121.3 (8) |
C33—O32—C31 | 117.7 (5) | C91—C90—C89 | 122.5 (7) |
C34—C33—O32 | 121.4 (6) | C91—C90—C85 | 119.0 (7) |
C34—C33—C42 | 122.5 (6) | C89—C90—C85 | 118.4 (7) |
O32—C33—C42 | 115.9 (5) | C92—C91—C90 | 123.3 (7) |
C33—C34—C35 | 119.0 (6) | C91—C92—C83 | 117.0 (7) |
C33—C34—C15 | 123.7 (6) | C91—C92—C93 | 120.1 (7) |
C35—C34—C15 | 117.4 (6) | C83—C92—C93 | 122.7 (7) |
C40—C35—C36 | 118.1 (6) | C94—C93—C98 | 118.5 (8) |
C40—C35—C34 | 119.0 (6) | C94—C93—C92 | 120.7 (8) |
C36—C35—C34 | 122.9 (7) | C98—C93—C92 | 120.5 (8) |
C37—C36—C35 | 120.4 (7) | C93—C94—C95 | 119.4 (10) |
C36—C37—C38 | 121.3 (7) | C96—C95—C94 | 117.1 (11) |
C39—C38—C37 | 119.6 (7) | C97—C96—C95 | 123.2 (10) |
C38—C39—C40 | 121.3 (7) | C96—C97—C98 | 117.4 (11) |
C41—C40—C39 | 121.4 (7) | C97—C98—C93 | 124.2 (10) |
C41—C40—C35 | 119.4 (6) | C56C—C55C—C54C | 119.7 (6) |
C39—C40—C35 | 119.3 (6) | C53C—C54C—C55C | 119.9 (7) |
C42—C41—C40 | 122.3 (6) | C52C—C53C—C54C | 119.9 (6) |
C41—C42—C33 | 117.8 (6) | C53C—C52C—C51C | 120.9 (7) |
C41—C42—C43 | 118.7 (6) | C56C—C51C—C52C | 119.2 (7) |
C33—C42—C43 | 123.5 (6) | C55C—C56C—C51C | 120.4 (6) |
C48—C43—C44 | 117.6 (7) | C55C—C56C—C57C | 120.4 (6) |
C48—C43—C42 | 119.5 (6) | C51C—C56C—C57C | 119.2 (6) |
C44—C43—C42 | 122.6 (6) | N58C—C57C—C56C | 111.5 (5) |
C45—C44—C43 | 121.2 (7) | N58C—C57C—C59C | 107.9 (6) |
C44—C45—C46 | 119.9 (7) | C56C—C57C—C59C | 114.4 (6) |
C47—C46—C45 | 119.8 (7) | O60C—C59C—O61C | 124.9 (7) |
C46—C47—C48 | 120.5 (7) | O60C—C59C—C57C | 124.5 (7) |
C47—C48—C43 | 120.9 (7) | O61C—C59C—C57C | 110.6 (7) |
C6C—C1C—C2C | 118.8 (8) | C59C—O61C—C62C | 116.9 (7) |
C3C—C2C—C1C | 121.1 (8) | O4A—Cl1A—O3A | 114.6 (6) |
C2C—C3C—C4C | 119.8 (7) | O4A—Cl1A—O2A' | 118.3 (8) |
C3C—C4C—C5C | 118.7 (8) | O3A—Cl1A—O2A' | 112.9 (7) |
C6C—C5C—C4C | 121.5 (7) | O4A—Cl1A—O2A | 101.3 (10) |
C5C—C6C—C1C | 120.1 (7) | O3A—Cl1A—O2A | 109.7 (9) |
C5C—C6C—C7C | 120.5 (6) | O2A'—Cl1A—O2A | 24.7 (9) |
C1C—C6C—C7C | 119.3 (7) | O4A—Cl1A—O5A | 105.0 (8) |
N8C—C7C—C6C | 110.8 (6) | O3A—Cl1A—O5A | 110.7 (8) |
N8C—C7C—C9C | 107.6 (5) | O2A'—Cl1A—O5A | 92.4 (8) |
C6C—C7C—C9C | 112.1 (6) | O2A—Cl1A—O5A | 115.3 (10) |
O10C—C9C—O11C | 125.6 (7) | O2A'—O2A—Cl1A | 77 (3) |
O10C—C9C—C7C | 124.5 (6) | O2A—O2A'—Cl1A | 78 (3) |
O11C—C9C—C7C | 109.9 (6) | O12A—Cl11—O13A | 109.56 (9) |
C9C—O11C—C12C | 116.1 (6) | O12A—Cl11—O14A | 109.49 (9) |
C52—C51—C56 | 121.4 (7) | O13A—Cl11—O14A | 109.48 (9) |
C51—C52—C53 | 120.1 (7) | O12A—Cl11—O15A | 109.45 (9) |
C54—C53—C52 | 119.7 (7) | O13A—Cl11—O15A | 109.41 (9) |
C53—C54—C55 | 120.6 (7) | O14A—Cl11—O15A | 109.43 (9) |
C54—C55—C56 | 121.2 (7) | O20A—Cl16—O17A | 109.51 (9) |
C55—C56—C51 | 116.9 (7) | O20A—Cl16—O19A | 109.49 (10) |
C55—C56—C57 | 124.3 (6) | O17A—Cl16—O19A | 109.45 (9) |
C51—C56—C57 | 118.8 (7) | O20A—Cl16—O18A | 109.48 (9) |
C58—C57—C66 | 116.6 (7) | O17A—Cl16—O18A | 109.46 (9) |
C58—C57—C56 | 119.4 (7) | O19A—Cl16—O18A | 109.45 (9) |
C66—C57—C56 | 124.0 (6) | O24A—Cl21—O22A | 109.48 (11) |
C57—C58—C59 | 123.3 (7) | O24A—Cl21—O23A | 109.5 (3) |
C58—C59—C64 | 118.8 (6) | O22A—Cl21—O23A | 109.47 (11) |
C58—C59—C60 | 121.5 (7) |