Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009348/su2003sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009348/su2003Isup2.hkl |
CCDC reference: 643117
Data collection: EXPOSE in IPDS-I Software (Stoe & Cie, 1997); cell refinement: CELL in IPDS-I Software; data reduction: INTEGRATE in IPDS-I Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, (1996); software used to prepare material for publication: PLATON (Spek, 2003).
C51H56N4O21·0.1C6H14 | Z = 2 |
Mr = 1069.62 | F(000) = 1126 |
Triclinic, P1 | Dx = 1.294 Mg m−3 |
Hall symbol: P 1 | Mo Kα radiation, λ = 0.71070 Å |
a = 11.344 (4) Å | Cell parameters from 854 reflections |
b = 13.152 (9) Å | θ = 1.8–26.0° |
c = 20.863 (8) Å | µ = 0.10 mm−1 |
α = 77.99 (7)° | T = 293 K |
β = 81.52 (4)° | Prism, colourless |
γ = 64.67 (6)° | 0.25 × 0.20 × 0.10 mm |
V = 2746 (3) Å3 |
Stoe IPDS diffractometer | 10276 reflections with I > 2σ(I) |
Radiation source: Rotating anode | Rint = 0.075 |
Graphite monochromator | θmax = 26.0°, θmin = 1.7° |
Detector resolution: 6 pixels mm-1 | h = −13→13 |
φ scans | k = −16→16 |
37967 measured reflections | l = −25→25 |
20079 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.067 | H-atom parameters constrained |
wR(F2) = 0.187 | w = 1/[σ2(Fo2) + (0.1119P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.86 | (Δ/σ)max = 0.001 |
20079 reflections | Δρmax = 0.36 e Å−3 |
1394 parameters | Δρmin = −0.27 e Å−3 |
427 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0179 (14) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C11 | 0.2966 (5) | 0.8716 (4) | 0.9896 (2) | 0.0566 (11) | |
H11 | 0.2184 | 0.8583 | 0.9885 | 0.068* | |
O11 | 0.2923 (3) | 0.9704 (3) | 0.94445 (17) | 0.0669 (9) | |
C11A | 0.1658 (7) | 1.0631 (6) | 0.9484 (4) | 0.102 (2) | |
H11A | 0.1656 | 1.1287 | 0.9178 | 0.153* | |
H11B | 0.1464 | 1.0810 | 0.9922 | 0.153* | |
H11C | 0.1009 | 1.0415 | 0.9380 | 0.153* | |
C12 | 0.4206 (4) | 0.7739 (4) | 0.9657 (2) | 0.0505 (10) | |
H12 | 0.4143 | 0.7729 | 0.9195 | 0.061* | |
O12 | 0.4291 (3) | 0.6659 (3) | 1.00437 (15) | 0.0577 (8) | |
C13 | 0.5450 (4) | 0.7841 (4) | 0.9724 (2) | 0.0475 (10) | |
H13 | 0.5494 | 0.8508 | 0.9426 | 0.057* | |
O13 | 0.6563 (3) | 0.6792 (3) | 0.95717 (15) | 0.0555 (8) | |
C14 | 0.5519 (5) | 0.7933 (4) | 1.0443 (2) | 0.0593 (11) | |
H14 | 0.5637 | 0.7218 | 1.0739 | 0.071* | |
O14 | 0.6577 (3) | 0.8263 (3) | 1.04613 (16) | 0.0632 (8) | |
C14A | 0.7643 (5) | 0.7609 (5) | 1.0842 (3) | 0.0686 (13) | |
O14A | 0.7728 (5) | 0.6611 (4) | 1.1103 (2) | 0.0997 (13) | |
C14B | 0.8427 (5) | 0.8117 (5) | 1.0919 (2) | 0.0636 (12) | |
C14C | 0.9605 (6) | 0.7525 (5) | 1.1192 (3) | 0.0773 (15) | |
H14C | 0.9887 | 0.6739 | 1.1308 | 0.093* | |
C14D | 1.0375 (8) | 0.7978 (7) | 1.1304 (4) | 0.104 (2) | |
H14D | 1.1132 | 0.7525 | 1.1523 | 0.125* | |
C14E | 1.0043 (7) | 0.9181 (6) | 1.1087 (3) | 0.0912 (17) | |
H14E | 1.0572 | 0.9524 | 1.1153 | 0.109* | |
C14F | 0.8891 (7) | 0.9789 (7) | 1.0775 (3) | 0.0950 (18) | |
H14F | 0.8601 | 1.0572 | 1.0641 | 0.114* | |
C14G | 0.8137 (6) | 0.9197 (5) | 1.0660 (3) | 0.0769 (15) | |
H14G | 0.7432 | 0.9587 | 1.0397 | 0.092* | |
C15 | 0.4256 (5) | 0.8925 (5) | 1.0634 (3) | 0.0663 (13) | |
H15 | 0.4234 | 0.9633 | 1.0357 | 0.080* | |
O15 | 0.3133 (4) | 0.8803 (3) | 1.05535 (17) | 0.0675 (9) | |
C16 | 0.4219 (7) | 0.9038 (6) | 1.1354 (3) | 0.0893 (17) | |
H16A | 0.3433 | 0.9672 | 1.1461 | 0.134* | |
H16B | 0.4965 | 0.9160 | 1.1421 | 0.134* | |
H16C | 0.4237 | 0.8351 | 1.1632 | 0.134* | |
C21 | 0.3437 (5) | 0.6256 (4) | 0.9876 (2) | 0.0543 (11) | |
H21 | 0.2535 | 0.6832 | 0.9898 | 0.065* | |
C22 | 0.3579 (5) | 0.5181 (4) | 1.0371 (2) | 0.0626 (12) | |
H22 | 0.3027 | 0.4859 | 1.0246 | 0.075* | |
N22A | 0.3087 (5) | 0.5505 (5) | 1.1023 (2) | 0.0829 (13) | |
N22B | 0.3732 (5) | 0.5793 (4) | 1.1284 (2) | 0.0730 (12) | |
N22C | 0.4251 (6) | 0.6122 (5) | 1.1591 (3) | 0.0897 (15) | |
C23 | 0.5003 (5) | 0.4249 (5) | 1.0392 (3) | 0.0657 (12) | |
H23 | 0.5622 | 0.4478 | 1.0538 | 0.079* | |
O23 | 0.4926 (4) | 0.3288 (3) | 1.0768 (2) | 0.0894 (11) | |
C23A | 0.5902 (10) | 0.2589 (7) | 1.1226 (4) | 0.108 (2) | |
O23A | 0.6669 (8) | 0.2840 (6) | 1.1274 (4) | 0.149 (3) | |
C23B | 0.5660 (8) | 0.1621 (7) | 1.1542 (4) | 0.110 (2) | |
H23A | 0.4875 | 0.1667 | 1.1392 | 0.165* | |
H23B | 0.5561 | 0.1603 | 1.2008 | 0.165* | |
H23C | 0.6382 | 0.0939 | 1.1437 | 0.165* | |
C24 | 0.5316 (6) | 0.3983 (5) | 0.9694 (3) | 0.0716 (13) | |
H24 | 0.6228 | 0.3430 | 0.9663 | 0.086* | |
O24 | 0.4505 (5) | 0.3480 (4) | 0.9502 (2) | 0.0985 (13) | |
C24A | 0.5010 (13) | 0.2314 (8) | 0.9582 (4) | 0.137 (3) | |
O24A | 0.6125 (9) | 0.1727 (6) | 0.9724 (4) | 0.154 (2) | |
C24B | 0.395 (2) | 0.1970 (15) | 0.9512 (13) | 0.344 (17) | |
H24A | 0.3190 | 0.2636 | 0.9372 | 0.517* | |
H24B | 0.3748 | 0.1584 | 0.9927 | 0.517* | |
H24C | 0.4240 | 0.1469 | 0.9192 | 0.517* | |
C25 | 0.5189 (5) | 0.5075 (4) | 0.9178 (2) | 0.0639 (12) | |
H25 | 0.5791 | 0.5394 | 0.9245 | 0.077* | |
O25 | 0.3808 (3) | 0.5909 (3) | 0.92068 (15) | 0.0581 (8) | |
C26 | 0.5352 (5) | 0.4810 (4) | 0.8445 (2) | 0.0648 (13) | |
H26A | 0.5051 | 0.4228 | 0.8429 | 0.078* | |
H26B | 0.4881 | 0.5492 | 0.8143 | 0.078* | |
O26 | 0.6820 (6) | 0.4389 (5) | 0.8292 (3) | 0.1227 (16) | |
C26A | 0.7397 (14) | 0.3364 (13) | 0.8062 (6) | 0.210 (7) | |
O26A | 0.6696 (19) | 0.2911 (15) | 0.8044 (12) | 0.374 (12) | |
C26B | 0.8819 (9) | 0.3132 (7) | 0.7926 (5) | 0.123 (3) | |
H26C | 0.8932 | 0.3818 | 0.7917 | 0.185* | |
H26D | 0.9123 | 0.2877 | 0.7510 | 0.185* | |
H26E | 0.9312 | 0.2554 | 0.8266 | 0.185* | |
C31 | 0.7583 (4) | 0.6934 (4) | 0.9168 (2) | 0.0508 (10) | |
H31 | 0.7946 | 0.7338 | 0.9369 | 0.061* | |
C32 | 0.8588 (4) | 0.5769 (3) | 0.9103 (2) | 0.0454 (9) | |
H32 | 0.8109 | 0.5407 | 0.8950 | 0.055* | |
N32 | 0.9147 (4) | 0.5017 (3) | 0.96741 (18) | 0.0551 (9) | |
C32A | 1.0002 (5) | 0.5170 (4) | 1.0041 (2) | 0.0580 (11) | |
O32A | 1.0340 (4) | 0.5967 (3) | 0.99190 (18) | 0.0759 (10) | |
C32B | 0.8967 (5) | 0.4050 (4) | 0.9961 (3) | 0.0634 (12) | |
O32B | 0.8369 (5) | 0.3679 (4) | 0.9680 (2) | 0.0974 (13) | |
C32C | 1.0338 (4) | 0.4226 (4) | 1.0548 (2) | 0.0472 (10) | |
C32D | 1.1141 (6) | 0.3989 (5) | 1.1100 (3) | 0.0719 (14) | |
H32D | 1.1453 | 0.4492 | 1.1188 | 0.086* | |
C32E | 1.1377 (6) | 0.2915 (5) | 1.1479 (3) | 0.0805 (15) | |
H32E | 1.2045 | 0.2620 | 1.1764 | 0.097* | |
C32F | 1.0746 (7) | 0.2292 (6) | 1.1468 (4) | 0.0914 (18) | |
H32F | 1.0877 | 0.1661 | 1.1795 | 0.110* | |
C32G | 0.9888 (7) | 0.2521 (5) | 1.0993 (3) | 0.0854 (17) | |
H32G | 0.9439 | 0.2081 | 1.0971 | 0.102* | |
C32H | 0.9794 (6) | 0.3524 (5) | 1.0547 (3) | 0.0681 (13) | |
C33 | 0.9619 (4) | 0.5804 (4) | 0.8527 (2) | 0.0492 (10) | |
H33 | 1.0205 | 0.6087 | 0.8656 | 0.059* | |
O33 | 1.0352 (3) | 0.4641 (3) | 0.84220 (15) | 0.0577 (8) | |
C33A | 1.1644 (6) | 0.4334 (5) | 0.8245 (3) | 0.0745 (15) | |
O33A | 1.2218 (5) | 0.4863 (5) | 0.8205 (3) | 0.1066 (14) | |
C33B | 1.2188 (8) | 0.3135 (6) | 0.8003 (4) | 0.103 (2) | |
H33A | 1.1538 | 0.2830 | 0.8105 | 0.155* | |
H33B | 1.2964 | 0.2618 | 0.8221 | 0.155* | |
H33C | 1.2390 | 0.3233 | 0.7537 | 0.155* | |
C34 | 0.8964 (5) | 0.6573 (4) | 0.7904 (2) | 0.0532 (10) | |
H34 | 0.8433 | 0.6269 | 0.7741 | 0.064* | |
O34 | 0.9910 (3) | 0.6727 (3) | 0.74099 (15) | 0.0602 (8) | |
C34A | 1.0186 (5) | 0.6182 (5) | 0.6874 (2) | 0.0678 (13) | |
O34A | 0.9799 (5) | 0.5465 (4) | 0.6873 (2) | 0.0954 (12) | |
C34B | 1.0979 (8) | 0.6630 (7) | 0.6344 (4) | 0.106 (2) | |
H34A | 1.1141 | 0.7201 | 0.6490 | 0.159* | |
H34B | 1.0505 | 0.6957 | 0.5954 | 0.159* | |
H34C | 1.1796 | 0.6015 | 0.6251 | 0.159* | |
C35 | 0.8110 (5) | 0.7733 (4) | 0.8117 (2) | 0.0517 (10) | |
H35 | 0.8625 | 0.7982 | 0.8335 | 0.062* | |
O35 | 0.7050 (3) | 0.7597 (3) | 0.85645 (15) | 0.0593 (8) | |
C36 | 0.7499 (5) | 0.8619 (4) | 0.7513 (2) | 0.0611 (12) | |
H36A | 0.6793 | 0.9282 | 0.7663 | 0.073* | |
H36B | 0.8155 | 0.8862 | 0.7268 | 0.073* | |
O36 | 0.6991 (3) | 0.8196 (3) | 0.70759 (15) | 0.0581 (8) | |
C36A | 0.6833 (6) | 0.8791 (5) | 0.6441 (3) | 0.0737 (15) | |
H36C | 0.7598 | 0.8942 | 0.6276 | 0.088* | |
H36D | 0.6078 | 0.9515 | 0.6435 | 0.088* | |
C36B | 0.6648 (5) | 0.8094 (4) | 0.6020 (2) | 0.0612 (12) | |
C36C | 0.6624 (6) | 0.7022 (5) | 0.6235 (3) | 0.0704 (14) | |
H36E | 0.6749 | 0.6686 | 0.6673 | 0.084* | |
C36D | 0.6412 (7) | 0.6444 (5) | 0.5791 (3) | 0.0918 (18) | |
H36F | 0.6370 | 0.5740 | 0.5930 | 0.110* | |
C36E | 0.6270 (6) | 0.6969 (5) | 0.5141 (3) | 0.0827 (16) | |
H36G | 0.6218 | 0.6577 | 0.4830 | 0.099* | |
C36F | 0.6205 (6) | 0.8035 (5) | 0.4949 (3) | 0.0714 (14) | |
H36H | 0.6005 | 0.8398 | 0.4521 | 0.086* | |
C36G | 0.6427 (5) | 0.8587 (5) | 0.5366 (2) | 0.0637 (12) | |
H36I | 0.6432 | 0.9302 | 0.5215 | 0.076* | |
C41 | 0.9864 (5) | 0.7880 (4) | 0.4214 (2) | 0.0541 (11) | |
H41 | 0.8946 | 0.8007 | 0.4217 | 0.065* | |
O41 | 1.0526 (3) | 0.6913 (3) | 0.46610 (16) | 0.0664 (9) | |
C41A | 1.0154 (8) | 0.6005 (6) | 0.4603 (4) | 0.103 (2) | |
H41A | 1.0610 | 0.5335 | 0.4909 | 0.154* | |
H41B | 1.0379 | 0.5834 | 0.4164 | 0.154* | |
H41C | 0.9229 | 0.6246 | 0.4699 | 0.154* | |
C42 | 0.9969 (4) | 0.8899 (4) | 0.4455 (2) | 0.0498 (10) | |
H42 | 0.9640 | 0.8928 | 0.4915 | 0.060* | |
O42 | 0.9217 (3) | 0.9940 (3) | 0.40457 (15) | 0.0561 (8) | |
C43 | 1.1374 (5) | 0.8782 (4) | 0.4369 (2) | 0.0514 (10) | |
H43 | 1.1908 | 0.8117 | 0.4672 | 0.062* | |
O43 | 1.1339 (3) | 0.9817 (2) | 0.45428 (14) | 0.0531 (7) | |
C44 | 1.1923 (5) | 0.8654 (4) | 0.3687 (2) | 0.0573 (11) | |
H44 | 1.1479 | 0.9364 | 0.3390 | 0.069* | |
O44 | 1.3293 (3) | 0.8375 (3) | 0.36457 (16) | 0.0589 (8) | |
C44A | 1.3815 (5) | 0.9015 (5) | 0.3236 (2) | 0.0625 (12) | |
O44A | 1.3151 (4) | 0.9984 (4) | 0.2945 (2) | 0.0876 (11) | |
C44B | 1.5271 (5) | 0.8461 (5) | 0.3149 (3) | 0.0681 (13) | |
C44C | 1.5946 (7) | 0.9090 (6) | 0.2875 (3) | 0.0844 (16) | |
H44C | 1.5497 | 0.9872 | 0.2749 | 0.101* | |
C44D | 1.7270 (7) | 0.8605 (6) | 0.2779 (3) | 0.0938 (18) | |
H44D | 1.7728 | 0.9043 | 0.2584 | 0.113* | |
C44E | 1.7912 (7) | 0.7455 (6) | 0.2975 (3) | 0.0904 (17) | |
H44E | 1.8808 | 0.7097 | 0.2880 | 0.109* | |
C44F | 1.7265 (6) | 0.6839 (6) | 0.3304 (3) | 0.0896 (17) | |
H44F | 1.7719 | 0.6071 | 0.3467 | 0.108* | |
C44G | 1.5884 (5) | 0.7363 (5) | 0.3402 (3) | 0.0699 (14) | |
H44G | 1.5419 | 0.6953 | 0.3636 | 0.084* | |
C45 | 1.1754 (6) | 0.7652 (5) | 0.3477 (3) | 0.0672 (13) | |
H45 | 1.2252 | 0.6961 | 0.3775 | 0.081* | |
O45 | 1.0503 (4) | 0.7756 (3) | 0.35523 (17) | 0.0678 (9) | |
C46 | 1.2339 (9) | 0.7457 (7) | 0.2806 (4) | 0.106 (2) | |
H46A | 1.2222 | 0.6832 | 0.2699 | 0.159* | |
H46B | 1.3255 | 0.7281 | 0.2787 | 0.159* | |
H46C | 1.1918 | 0.8132 | 0.2496 | 0.159* | |
C51 | 0.7839 (4) | 1.0377 (4) | 0.4212 (2) | 0.0520 (10) | |
H51 | 0.7510 | 0.9805 | 0.4196 | 0.062* | |
C52 | 0.7265 (5) | 1.1407 (4) | 0.3672 (2) | 0.0595 (11) | |
H52 | 0.6327 | 1.1765 | 0.3795 | 0.071* | |
N52A | 0.7367 (6) | 1.1080 (5) | 0.3033 (3) | 0.0855 (14) | |
N52B | 0.8483 (6) | 1.0789 (4) | 0.2767 (3) | 0.0783 (12) | |
N52C | 0.9458 (7) | 1.0503 (5) | 0.2465 (3) | 0.0975 (16) | |
C53 | 0.7767 (5) | 1.2314 (4) | 0.3635 (2) | 0.0507 (10) | |
H53 | 0.8708 | 1.2025 | 0.3516 | 0.061* | |
O53 | 0.7075 (5) | 1.3273 (4) | 0.3195 (2) | 0.0964 (12) | |
C53A | 0.7896 (8) | 1.3766 (5) | 0.2798 (3) | 0.0830 (16) | |
O53A | 0.9017 (8) | 1.3359 (7) | 0.2953 (4) | 0.155 (2) | |
C53B | 0.7004 (11) | 1.4664 (8) | 0.2353 (5) | 0.139 (3) | |
H53A | 0.6166 | 1.4628 | 0.2425 | 0.209* | |
H53B | 0.7337 | 1.4571 | 0.1908 | 0.209* | |
H53C | 0.6916 | 1.5389 | 0.2429 | 0.209* | |
C54 | 0.7430 (6) | 1.2657 (4) | 0.4371 (2) | 0.0668 (13) | |
H54 | 0.7773 | 1.3213 | 0.4403 | 0.080* | |
O54 | 0.5983 (5) | 1.3144 (4) | 0.4499 (2) | 0.0943 (12) | |
C54A | 0.5325 (10) | 1.4337 (7) | 0.4405 (3) | 0.110 (2) | |
O54A | 0.5945 (8) | 1.4888 (5) | 0.4280 (3) | 0.145 (2) | |
C54B | 0.3928 (12) | 1.4591 (11) | 0.4431 (7) | 0.185 (5) | |
H54A | 0.3803 | 1.3900 | 0.4579 | 0.277* | |
H54B | 0.3612 | 1.4919 | 0.4000 | 0.277* | |
H54C | 0.3454 | 1.5121 | 0.4729 | 0.277* | |
C55 | 0.7998 (5) | 1.1590 (4) | 0.4887 (2) | 0.0606 (12) | |
H55 | 0.8955 | 1.1264 | 0.4848 | 0.073* | |
O55 | 0.7508 (3) | 1.0728 (3) | 0.48559 (16) | 0.0645 (9) | |
C56 | 0.7468 (5) | 1.1830 (4) | 0.5604 (2) | 0.0625 (12) | |
H56A | 0.6522 | 1.2124 | 0.5644 | 0.075* | |
H56B | 0.7818 | 1.1134 | 0.5918 | 0.075* | |
O56 | 0.7860 (9) | 1.2600 (7) | 0.5713 (4) | 0.151 (2) | |
C56A | 0.8740 (15) | 1.2451 (15) | 0.5984 (6) | 0.165 (4) | |
O56A | 0.9361 (14) | 1.1462 (12) | 0.6135 (6) | 0.237 (5) | |
C56B | 0.9067 (9) | 1.3454 (8) | 0.6099 (5) | 0.127 (3) | |
H56C | 0.9677 | 1.3173 | 0.6435 | 0.191* | |
H56D | 0.8279 | 1.4058 | 0.6235 | 0.191* | |
H56E | 0.9444 | 1.3738 | 0.5699 | 0.191* | |
C61 | 1.2332 (4) | 0.9665 (3) | 0.4934 (2) | 0.0435 (9) | |
H61 | 1.3199 | 0.9261 | 0.4727 | 0.052* | |
C62 | 1.2133 (4) | 1.0828 (3) | 0.49991 (19) | 0.0414 (9) | |
H62 | 1.1213 | 1.1181 | 0.5157 | 0.050* | |
N62 | 1.2233 (4) | 1.1579 (3) | 0.44294 (19) | 0.0554 (9) | |
C62A | 1.1170 (6) | 1.2611 (5) | 0.4160 (3) | 0.0697 (13) | |
O62A | 1.0131 (4) | 1.2945 (4) | 0.4446 (2) | 0.0922 (12) | |
C62B | 1.3387 (5) | 1.1429 (4) | 0.4083 (2) | 0.0556 (11) | |
O62B | 1.4469 (4) | 1.0665 (3) | 0.41835 (17) | 0.0703 (9) | |
C62C | 1.1743 (5) | 1.3148 (5) | 0.3581 (3) | 0.0679 (13) | |
C62D | 1.1195 (6) | 1.4160 (5) | 0.3214 (3) | 0.0754 (14) | |
H62D | 1.0328 | 1.4651 | 0.3294 | 0.091* | |
C62E | 1.2044 (7) | 1.4466 (6) | 0.2668 (3) | 0.0893 (17) | |
H62E | 1.1738 | 1.5127 | 0.2359 | 0.107* | |
C62F | 1.3292 (6) | 1.3703 (5) | 0.2660 (3) | 0.0779 (15) | |
H62F | 1.3833 | 1.3909 | 0.2330 | 0.093* | |
C62G | 1.3887 (5) | 1.2732 (5) | 0.3027 (2) | 0.0664 (13) | |
H62G | 1.4765 | 1.2269 | 0.2946 | 0.080* | |
C62H | 1.3093 (4) | 1.2418 (3) | 0.3568 (2) | 0.0451 (9) | |
C63 | 1.2897 (5) | 1.0799 (4) | 0.5575 (2) | 0.0493 (10) | |
H63 | 1.3834 | 1.0510 | 0.5445 | 0.059* | |
O63 | 1.2432 (3) | 1.1962 (3) | 0.56989 (16) | 0.0648 (9) | |
C63A | 1.3273 (7) | 1.2311 (5) | 0.5855 (3) | 0.0763 (15) | |
O63A | 1.4447 (6) | 1.1700 (5) | 0.5911 (3) | 0.1183 (16) | |
C63B | 1.2624 (9) | 1.3474 (6) | 0.6055 (4) | 0.108 (2) | |
H63A | 1.1713 | 1.3806 | 0.5973 | 0.162* | |
H63B | 1.3031 | 1.3953 | 0.5805 | 0.162* | |
H63C | 1.2713 | 1.3407 | 0.6514 | 0.162* | |
C64 | 1.2660 (5) | 1.0045 (4) | 0.6191 (2) | 0.0567 (11) | |
H64 | 1.1744 | 1.0358 | 0.6361 | 0.068* | |
O64 | 1.3532 (3) | 0.9856 (3) | 0.66823 (16) | 0.0639 (8) | |
C64A | 1.2988 (6) | 1.0440 (5) | 0.7221 (2) | 0.0699 (14) | |
O64A | 1.1871 (5) | 1.1144 (4) | 0.7224 (2) | 0.0933 (12) | |
C64B | 1.3953 (8) | 0.9965 (7) | 0.7748 (3) | 0.103 (2) | |
H64A | 1.4770 | 0.9425 | 0.7586 | 0.155* | |
H64B | 1.3617 | 0.9594 | 0.8128 | 0.155* | |
H64C | 1.4086 | 1.0575 | 0.7865 | 0.155* | |
C65 | 1.3067 (4) | 0.8858 (3) | 0.59845 (19) | 0.0441 (9) | |
H65 | 1.3938 | 0.8624 | 0.5755 | 0.053* | |
O65 | 1.2124 (3) | 0.9018 (2) | 0.55402 (15) | 0.0547 (7) | |
C66 | 1.3088 (5) | 0.7991 (4) | 0.6573 (2) | 0.0546 (11) | |
H66A | 1.3170 | 0.7306 | 0.6430 | 0.066* | |
H66B | 1.3853 | 0.7797 | 0.6808 | 0.066* | |
O66 | 1.1956 (3) | 0.8357 (3) | 0.70129 (14) | 0.0576 (8) | |
C66A | 1.2042 (6) | 0.7781 (5) | 0.7667 (2) | 0.0708 (14) | |
H66C | 1.2847 | 0.7673 | 0.7837 | 0.085* | |
H66D | 1.2041 | 0.7038 | 0.7687 | 0.085* | |
C66B | 1.0905 (5) | 0.8479 (4) | 0.8065 (2) | 0.0543 (11) | |
C66C | 0.9942 (6) | 0.9534 (5) | 0.7845 (3) | 0.0728 (14) | |
H66E | 0.9935 | 0.9847 | 0.7402 | 0.087* | |
C66D | 0.8959 (6) | 1.0139 (5) | 0.8304 (3) | 0.0810 (16) | |
H66F | 0.8350 | 1.0875 | 0.8169 | 0.097* | |
C66E | 0.8920 (7) | 0.9636 (6) | 0.8931 (3) | 0.0847 (16) | |
H66G | 0.8258 | 1.0020 | 0.9225 | 0.102* | |
C66F | 0.9825 (6) | 0.8583 (5) | 0.9144 (3) | 0.0737 (14) | |
H66H | 0.9763 | 0.8241 | 0.9578 | 0.088* | |
C66G | 1.0847 (6) | 0.8011 (5) | 0.8718 (2) | 0.0664 (13) | |
H66I | 1.1495 | 0.7308 | 0.8874 | 0.080* | |
C70 | 0.439 (5) | 1.517 (5) | 0.6081 (13) | 0.139 (7) | 0.20 |
H70A | 0.4362 | 1.5868 | 0.5820 | 0.209* | 0.20 |
H70B | 0.3572 | 1.5118 | 0.6074 | 0.209* | 0.20 |
H70C | 0.5082 | 1.4536 | 0.5904 | 0.209* | 0.20 |
C71 | 0.465 (5) | 1.512 (3) | 0.6802 (13) | 0.139 (7) | 0.20 |
H71A | 0.5528 | 1.5047 | 0.6827 | 0.167* | 0.20 |
H71B | 0.4033 | 1.5810 | 0.6966 | 0.167* | 0.20 |
C72 | 0.446 (4) | 1.408 (3) | 0.7197 (15) | 0.139 (7) | 0.20 |
H72A | 0.4486 | 1.4060 | 0.7662 | 0.167* | 0.20 |
H72B | 0.3620 | 1.4114 | 0.7122 | 0.167* | 0.20 |
C73 | 0.554 (4) | 1.304 (3) | 0.6980 (18) | 0.139 (7) | 0.20 |
H73A | 0.5592 | 1.3187 | 0.6503 | 0.167* | 0.20 |
H73B | 0.6341 | 1.3008 | 0.7112 | 0.167* | 0.20 |
C74 | 0.561 (4) | 1.187 (3) | 0.7169 (18) | 0.139 (7) | 0.20 |
H74A | 0.5187 | 1.1715 | 0.6850 | 0.167* | 0.20 |
H74B | 0.5137 | 1.1802 | 0.7593 | 0.167* | 0.20 |
C75 | 0.700 (4) | 1.099 (4) | 0.7208 (18) | 0.139 (7) | 0.20 |
H75A | 0.7026 | 1.0316 | 0.7498 | 0.209* | 0.20 |
H75B | 0.7511 | 1.1297 | 0.7372 | 0.209* | 0.20 |
H75C | 0.7354 | 1.0813 | 0.6778 | 0.209* | 0.20 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C11 | 0.058 (3) | 0.057 (2) | 0.052 (3) | −0.022 (2) | −0.005 (2) | −0.006 (2) |
O11 | 0.071 (2) | 0.0590 (19) | 0.068 (2) | −0.0257 (17) | −0.0080 (17) | −0.0026 (16) |
C11A | 0.081 (4) | 0.083 (4) | 0.120 (5) | −0.018 (3) | −0.004 (4) | −0.007 (4) |
C12 | 0.049 (2) | 0.049 (2) | 0.049 (2) | −0.0202 (19) | −0.0022 (19) | −0.0003 (18) |
O12 | 0.062 (2) | 0.0624 (18) | 0.0517 (17) | −0.0307 (16) | −0.0070 (15) | −0.0017 (14) |
C13 | 0.049 (2) | 0.048 (2) | 0.043 (2) | −0.0165 (19) | −0.0023 (18) | −0.0112 (18) |
O13 | 0.0559 (19) | 0.0548 (17) | 0.0542 (18) | −0.0231 (15) | 0.0013 (15) | −0.0082 (14) |
C14 | 0.059 (3) | 0.068 (3) | 0.053 (3) | −0.028 (2) | 0.001 (2) | −0.011 (2) |
O14 | 0.062 (2) | 0.0630 (19) | 0.065 (2) | −0.0251 (16) | −0.0070 (16) | −0.0092 (16) |
C14A | 0.066 (3) | 0.080 (3) | 0.064 (3) | −0.033 (3) | −0.008 (3) | −0.012 (3) |
O14A | 0.105 (3) | 0.091 (3) | 0.105 (3) | −0.044 (3) | −0.021 (3) | 0.001 (2) |
C14B | 0.062 (3) | 0.073 (3) | 0.057 (3) | −0.029 (3) | −0.001 (2) | −0.010 (2) |
C14C | 0.075 (4) | 0.080 (4) | 0.076 (4) | −0.030 (3) | −0.008 (3) | −0.012 (3) |
C14D | 0.098 (5) | 0.109 (5) | 0.105 (5) | −0.038 (4) | −0.025 (4) | −0.015 (4) |
C14E | 0.086 (4) | 0.090 (4) | 0.102 (5) | −0.037 (3) | −0.010 (4) | −0.022 (3) |
C14F | 0.091 (5) | 0.109 (5) | 0.095 (4) | −0.048 (4) | −0.005 (4) | −0.022 (4) |
C14G | 0.078 (4) | 0.088 (4) | 0.065 (3) | −0.041 (3) | −0.007 (3) | 0.003 (3) |
C15 | 0.059 (3) | 0.069 (3) | 0.066 (3) | −0.020 (2) | −0.003 (2) | −0.015 (2) |
O15 | 0.066 (2) | 0.073 (2) | 0.065 (2) | −0.0309 (18) | −0.0028 (17) | −0.0103 (17) |
C16 | 0.087 (4) | 0.100 (4) | 0.080 (4) | −0.033 (4) | −0.004 (3) | −0.025 (3) |
C21 | 0.057 (3) | 0.060 (3) | 0.048 (2) | −0.027 (2) | −0.007 (2) | −0.0037 (19) |
C22 | 0.066 (3) | 0.064 (3) | 0.059 (3) | −0.031 (2) | −0.006 (2) | 0.000 (2) |
N22A | 0.083 (4) | 0.094 (4) | 0.071 (3) | −0.041 (3) | −0.001 (2) | −0.005 (2) |
N22B | 0.072 (3) | 0.078 (3) | 0.066 (3) | −0.032 (3) | −0.004 (2) | −0.006 (2) |
N22C | 0.093 (4) | 0.104 (4) | 0.075 (3) | −0.046 (3) | −0.005 (3) | −0.008 (3) |
C23 | 0.067 (3) | 0.069 (3) | 0.063 (3) | −0.032 (2) | −0.005 (2) | −0.009 (2) |
O23 | 0.089 (3) | 0.078 (2) | 0.098 (3) | −0.031 (2) | −0.012 (2) | −0.011 (2) |
C23A | 0.114 (7) | 0.088 (5) | 0.100 (5) | −0.019 (4) | −0.016 (5) | −0.011 (4) |
O23A | 0.154 (6) | 0.138 (5) | 0.155 (6) | −0.062 (4) | −0.051 (5) | 0.008 (4) |
C23B | 0.113 (6) | 0.101 (5) | 0.097 (5) | −0.030 (4) | −0.013 (4) | −0.004 (4) |
C24 | 0.079 (4) | 0.063 (3) | 0.070 (3) | −0.028 (3) | −0.006 (3) | −0.008 (2) |
O24 | 0.121 (4) | 0.090 (3) | 0.093 (3) | −0.051 (3) | −0.021 (3) | −0.005 (2) |
C24A | 0.186 (9) | 0.085 (5) | 0.142 (7) | −0.051 (5) | −0.053 (8) | −0.004 (5) |
O24A | 0.178 (6) | 0.110 (4) | 0.163 (6) | −0.044 (4) | −0.024 (5) | −0.022 (4) |
C24B | 0.32 (2) | 0.177 (14) | 0.60 (4) | −0.146 (15) | −0.23 (3) | 0.03 (2) |
C25 | 0.062 (3) | 0.066 (3) | 0.061 (3) | −0.023 (2) | −0.008 (2) | −0.010 (2) |
O25 | 0.059 (2) | 0.0595 (19) | 0.0528 (17) | −0.0228 (15) | −0.0029 (15) | −0.0064 (14) |
C26 | 0.078 (3) | 0.062 (3) | 0.046 (2) | −0.022 (3) | −0.003 (2) | −0.007 (2) |
O26 | 0.106 (4) | 0.134 (4) | 0.108 (4) | −0.027 (3) | −0.009 (3) | −0.026 (3) |
C26A | 0.127 (7) | 0.209 (13) | 0.284 (17) | −0.031 (8) | 0.011 (10) | −0.119 (14) |
O26A | 0.281 (15) | 0.314 (17) | 0.62 (4) | −0.163 (15) | 0.009 (19) | −0.20 (2) |
C26B | 0.139 (6) | 0.093 (5) | 0.121 (6) | −0.029 (5) | −0.010 (5) | −0.025 (4) |
C31 | 0.050 (3) | 0.052 (2) | 0.048 (2) | −0.020 (2) | −0.001 (2) | −0.0066 (19) |
C32 | 0.049 (2) | 0.044 (2) | 0.042 (2) | −0.0193 (18) | −0.0084 (17) | 0.0009 (17) |
N32 | 0.057 (2) | 0.055 (2) | 0.051 (2) | −0.0218 (18) | −0.0080 (17) | −0.0037 (17) |
C32A | 0.061 (3) | 0.058 (3) | 0.055 (3) | −0.026 (2) | −0.004 (2) | −0.005 (2) |
O32A | 0.089 (3) | 0.079 (2) | 0.068 (2) | −0.046 (2) | −0.0138 (19) | 0.0017 (18) |
C32B | 0.064 (3) | 0.065 (3) | 0.061 (3) | −0.031 (3) | −0.012 (2) | 0.003 (2) |
O32B | 0.108 (3) | 0.094 (3) | 0.100 (3) | −0.051 (3) | −0.020 (3) | −0.006 (2) |
C32C | 0.048 (3) | 0.054 (2) | 0.042 (2) | −0.025 (2) | 0.0010 (18) | −0.0046 (18) |
C32D | 0.072 (3) | 0.082 (3) | 0.068 (3) | −0.039 (3) | −0.012 (3) | −0.004 (3) |
C32E | 0.080 (4) | 0.079 (4) | 0.081 (4) | −0.035 (3) | −0.013 (3) | 0.003 (3) |
C32F | 0.095 (5) | 0.082 (4) | 0.100 (4) | −0.038 (3) | −0.017 (4) | −0.008 (3) |
C32G | 0.095 (4) | 0.066 (3) | 0.095 (4) | −0.035 (3) | −0.026 (3) | 0.005 (3) |
C32H | 0.070 (3) | 0.066 (3) | 0.072 (3) | −0.032 (3) | −0.003 (2) | −0.010 (2) |
C33 | 0.051 (3) | 0.050 (2) | 0.045 (2) | −0.0194 (19) | −0.0028 (18) | −0.0074 (18) |
O33 | 0.063 (2) | 0.0568 (18) | 0.0537 (18) | −0.0255 (15) | −0.0005 (15) | −0.0098 (14) |
C33A | 0.063 (4) | 0.084 (4) | 0.074 (4) | −0.025 (3) | −0.002 (3) | −0.019 (3) |
O33A | 0.090 (3) | 0.115 (4) | 0.113 (4) | −0.040 (3) | −0.003 (3) | −0.024 (3) |
C33B | 0.103 (5) | 0.085 (4) | 0.099 (5) | −0.013 (4) | −0.004 (4) | −0.025 (4) |
C34 | 0.049 (3) | 0.057 (2) | 0.055 (2) | −0.023 (2) | −0.001 (2) | −0.011 (2) |
O34 | 0.060 (2) | 0.069 (2) | 0.0515 (18) | −0.0274 (16) | 0.0011 (15) | −0.0115 (15) |
C34A | 0.070 (4) | 0.077 (3) | 0.055 (3) | −0.029 (3) | −0.004 (2) | −0.012 (3) |
O34A | 0.101 (3) | 0.099 (3) | 0.091 (3) | −0.045 (3) | −0.001 (2) | −0.022 (2) |
C34B | 0.121 (6) | 0.121 (6) | 0.080 (4) | −0.054 (5) | 0.007 (4) | −0.025 (4) |
C35 | 0.052 (3) | 0.050 (2) | 0.051 (2) | −0.020 (2) | −0.0081 (19) | −0.0034 (19) |
O35 | 0.064 (2) | 0.0629 (19) | 0.0512 (17) | −0.0271 (16) | −0.0084 (15) | −0.0031 (14) |
C36 | 0.065 (3) | 0.064 (3) | 0.056 (3) | −0.029 (2) | −0.012 (2) | −0.004 (2) |
O36 | 0.065 (2) | 0.0673 (19) | 0.0440 (16) | −0.0301 (16) | −0.0050 (14) | −0.0062 (14) |
C36A | 0.082 (4) | 0.083 (4) | 0.065 (3) | −0.044 (3) | −0.005 (3) | −0.008 (3) |
C36B | 0.064 (3) | 0.067 (3) | 0.055 (3) | −0.032 (3) | 0.000 (2) | −0.008 (2) |
C36C | 0.074 (4) | 0.068 (3) | 0.063 (3) | −0.024 (3) | −0.011 (3) | −0.004 (2) |
C36D | 0.104 (5) | 0.071 (4) | 0.100 (4) | −0.034 (3) | −0.016 (4) | −0.011 (3) |
C36E | 0.086 (4) | 0.083 (4) | 0.080 (4) | −0.036 (3) | −0.001 (3) | −0.016 (3) |
C36F | 0.077 (4) | 0.078 (3) | 0.058 (3) | −0.032 (3) | −0.003 (3) | −0.008 (2) |
C36G | 0.059 (3) | 0.070 (3) | 0.058 (3) | −0.027 (3) | −0.004 (2) | −0.004 (2) |
C41 | 0.059 (3) | 0.052 (2) | 0.051 (2) | −0.024 (2) | −0.006 (2) | −0.003 (2) |
O41 | 0.070 (2) | 0.061 (2) | 0.062 (2) | −0.0244 (17) | −0.0084 (17) | −0.0011 (15) |
C41A | 0.129 (6) | 0.081 (4) | 0.104 (5) | −0.050 (4) | −0.019 (4) | −0.005 (3) |
C42 | 0.053 (3) | 0.051 (2) | 0.045 (2) | −0.021 (2) | −0.0070 (19) | −0.0048 (18) |
O42 | 0.0506 (18) | 0.0615 (18) | 0.0520 (17) | −0.0217 (15) | −0.0065 (14) | −0.0006 (14) |
C43 | 0.057 (3) | 0.051 (2) | 0.048 (2) | −0.025 (2) | −0.004 (2) | −0.0062 (19) |
O43 | 0.0543 (18) | 0.0514 (17) | 0.0563 (18) | −0.0224 (14) | −0.0090 (14) | −0.0093 (13) |
C44 | 0.060 (3) | 0.059 (3) | 0.055 (3) | −0.028 (2) | −0.004 (2) | −0.008 (2) |
O44 | 0.057 (2) | 0.0589 (18) | 0.0611 (19) | −0.0263 (16) | −0.0036 (15) | −0.0040 (15) |
C44A | 0.066 (3) | 0.071 (3) | 0.052 (3) | −0.031 (3) | −0.002 (2) | −0.009 (2) |
O44A | 0.081 (3) | 0.085 (3) | 0.085 (3) | −0.028 (2) | −0.005 (2) | −0.004 (2) |
C44B | 0.065 (3) | 0.073 (3) | 0.064 (3) | −0.027 (2) | 0.000 (2) | −0.012 (3) |
C44C | 0.087 (4) | 0.082 (4) | 0.084 (4) | −0.038 (3) | 0.007 (3) | −0.014 (3) |
C44D | 0.086 (4) | 0.098 (4) | 0.102 (5) | −0.044 (4) | 0.008 (4) | −0.022 (4) |
C44E | 0.081 (4) | 0.096 (4) | 0.091 (4) | −0.035 (3) | 0.015 (3) | −0.026 (3) |
C44F | 0.072 (4) | 0.103 (4) | 0.091 (4) | −0.037 (3) | −0.007 (3) | −0.009 (3) |
C44G | 0.066 (3) | 0.069 (3) | 0.067 (3) | −0.027 (3) | −0.006 (3) | 0.005 (3) |
C45 | 0.068 (3) | 0.070 (3) | 0.064 (3) | −0.029 (3) | −0.005 (2) | −0.011 (2) |
O45 | 0.069 (2) | 0.079 (2) | 0.062 (2) | −0.0351 (18) | −0.0084 (17) | −0.0104 (17) |
C46 | 0.128 (6) | 0.103 (5) | 0.091 (4) | −0.053 (5) | 0.020 (4) | −0.037 (4) |
C51 | 0.046 (3) | 0.056 (3) | 0.051 (2) | −0.021 (2) | −0.004 (2) | −0.0034 (19) |
C52 | 0.055 (3) | 0.062 (3) | 0.060 (3) | −0.022 (2) | −0.012 (2) | −0.005 (2) |
N52A | 0.088 (4) | 0.098 (4) | 0.077 (3) | −0.043 (3) | −0.010 (3) | −0.012 (3) |
N52B | 0.080 (4) | 0.086 (3) | 0.075 (3) | −0.041 (3) | −0.010 (3) | −0.008 (3) |
N52C | 0.098 (4) | 0.110 (4) | 0.095 (4) | −0.054 (4) | 0.001 (3) | −0.019 (3) |
C53 | 0.048 (3) | 0.051 (2) | 0.050 (2) | −0.018 (2) | −0.0114 (19) | −0.0023 (19) |
O53 | 0.101 (3) | 0.086 (3) | 0.091 (3) | −0.031 (2) | −0.014 (2) | −0.003 (2) |
C53A | 0.108 (5) | 0.075 (4) | 0.073 (4) | −0.047 (4) | −0.011 (3) | 0.000 (3) |
O53A | 0.139 (5) | 0.185 (7) | 0.140 (5) | −0.075 (5) | −0.017 (4) | −0.003 (5) |
C53B | 0.169 (9) | 0.115 (6) | 0.129 (7) | −0.053 (6) | −0.040 (6) | −0.001 (5) |
C54 | 0.076 (3) | 0.065 (3) | 0.059 (3) | −0.030 (3) | −0.002 (3) | −0.010 (2) |
O54 | 0.091 (3) | 0.080 (3) | 0.097 (3) | −0.024 (2) | −0.004 (2) | −0.009 (2) |
C54A | 0.123 (6) | 0.071 (4) | 0.110 (5) | −0.016 (4) | −0.002 (5) | −0.012 (4) |
O54A | 0.167 (6) | 0.100 (4) | 0.155 (5) | −0.049 (4) | −0.003 (4) | −0.014 (4) |
C54B | 0.123 (6) | 0.169 (10) | 0.218 (13) | −0.025 (6) | 0.005 (8) | −0.028 (9) |
C55 | 0.066 (3) | 0.058 (3) | 0.059 (3) | −0.028 (2) | −0.005 (2) | −0.006 (2) |
O55 | 0.066 (2) | 0.067 (2) | 0.0591 (19) | −0.0255 (17) | −0.0074 (16) | −0.0081 (15) |
C56 | 0.067 (3) | 0.068 (3) | 0.043 (2) | −0.022 (3) | −0.002 (2) | −0.003 (2) |
O56 | 0.183 (7) | 0.176 (6) | 0.135 (5) | −0.106 (5) | 0.017 (5) | −0.058 (4) |
C56A | 0.154 (11) | 0.211 (10) | 0.171 (11) | −0.120 (9) | −0.006 (8) | −0.016 (10) |
O56A | 0.250 (11) | 0.202 (8) | 0.242 (11) | −0.084 (8) | −0.007 (8) | −0.025 (9) |
C56B | 0.107 (6) | 0.152 (7) | 0.116 (6) | −0.042 (5) | −0.007 (5) | −0.032 (5) |
C61 | 0.046 (2) | 0.041 (2) | 0.044 (2) | −0.0200 (18) | −0.0045 (18) | −0.0038 (17) |
C62 | 0.047 (2) | 0.040 (2) | 0.040 (2) | −0.0210 (18) | −0.0103 (17) | −0.0020 (16) |
N62 | 0.056 (2) | 0.052 (2) | 0.056 (2) | −0.0220 (18) | −0.0028 (18) | −0.0050 (17) |
C62A | 0.055 (3) | 0.072 (3) | 0.079 (3) | −0.026 (3) | −0.005 (3) | −0.005 (3) |
O62A | 0.070 (3) | 0.092 (3) | 0.100 (3) | −0.026 (2) | 0.007 (2) | −0.009 (2) |
C62B | 0.049 (3) | 0.066 (3) | 0.053 (3) | −0.024 (2) | −0.007 (2) | −0.006 (2) |
O62B | 0.061 (2) | 0.073 (2) | 0.068 (2) | −0.0231 (18) | 0.0005 (17) | −0.0055 (17) |
C62C | 0.058 (3) | 0.068 (3) | 0.075 (3) | −0.022 (2) | −0.006 (2) | −0.012 (2) |
C62D | 0.074 (4) | 0.071 (3) | 0.075 (3) | −0.025 (3) | −0.010 (3) | −0.003 (3) |
C62E | 0.085 (4) | 0.090 (4) | 0.090 (4) | −0.035 (3) | −0.005 (3) | −0.011 (3) |
C62F | 0.080 (4) | 0.075 (3) | 0.075 (4) | −0.036 (3) | −0.002 (3) | 0.002 (3) |
C62G | 0.060 (3) | 0.074 (3) | 0.059 (3) | −0.024 (3) | −0.006 (2) | −0.003 (2) |
C62H | 0.043 (2) | 0.049 (2) | 0.042 (2) | −0.0176 (18) | −0.0052 (18) | −0.0075 (17) |
C63 | 0.053 (3) | 0.054 (2) | 0.043 (2) | −0.022 (2) | −0.0040 (19) | −0.0096 (18) |
O63 | 0.070 (2) | 0.0632 (19) | 0.060 (2) | −0.0267 (17) | −0.0059 (17) | −0.0083 (16) |
C63A | 0.085 (4) | 0.084 (4) | 0.076 (4) | −0.046 (3) | 0.001 (3) | −0.024 (3) |
O63A | 0.103 (4) | 0.113 (4) | 0.142 (4) | −0.047 (3) | −0.004 (3) | −0.025 (3) |
C63B | 0.129 (6) | 0.091 (4) | 0.115 (5) | −0.049 (4) | −0.006 (5) | −0.028 (4) |
C64 | 0.059 (3) | 0.058 (3) | 0.054 (2) | −0.025 (2) | −0.003 (2) | −0.010 (2) |
O64 | 0.066 (2) | 0.065 (2) | 0.0592 (19) | −0.0241 (17) | −0.0056 (16) | −0.0112 (15) |
C64A | 0.086 (4) | 0.071 (3) | 0.053 (3) | −0.034 (3) | −0.001 (3) | −0.009 (2) |
O64A | 0.091 (3) | 0.091 (3) | 0.088 (3) | −0.027 (2) | −0.001 (2) | −0.022 (2) |
C64B | 0.123 (6) | 0.112 (5) | 0.080 (4) | −0.050 (4) | −0.020 (4) | −0.015 (4) |
C65 | 0.044 (2) | 0.051 (2) | 0.040 (2) | −0.0236 (19) | −0.0005 (18) | −0.0058 (17) |
O65 | 0.0531 (19) | 0.0534 (17) | 0.0558 (18) | −0.0235 (15) | −0.0011 (14) | −0.0031 (14) |
C66 | 0.052 (3) | 0.062 (3) | 0.048 (2) | −0.025 (2) | 0.002 (2) | −0.007 (2) |
O66 | 0.060 (2) | 0.0649 (18) | 0.0427 (16) | −0.0238 (16) | −0.0016 (14) | −0.0018 (13) |
C66A | 0.071 (3) | 0.074 (3) | 0.057 (3) | −0.024 (3) | 0.001 (2) | −0.006 (2) |
C66B | 0.060 (3) | 0.057 (3) | 0.045 (2) | −0.024 (2) | −0.006 (2) | −0.004 (2) |
C66C | 0.075 (4) | 0.066 (3) | 0.073 (3) | −0.028 (3) | 0.003 (3) | −0.009 (2) |
C66D | 0.086 (4) | 0.076 (4) | 0.078 (4) | −0.030 (3) | −0.002 (3) | −0.014 (3) |
C66E | 0.084 (4) | 0.085 (4) | 0.085 (4) | −0.033 (3) | −0.001 (3) | −0.020 (3) |
C66F | 0.081 (4) | 0.077 (3) | 0.063 (3) | −0.032 (3) | −0.006 (3) | −0.009 (3) |
C66G | 0.072 (3) | 0.072 (3) | 0.057 (3) | −0.032 (3) | −0.005 (2) | −0.009 (2) |
C70 | 0.154 (16) | 0.22 (2) | 0.065 (8) | −0.107 (17) | 0.018 (10) | −0.032 (11) |
C71 | 0.154 (16) | 0.22 (2) | 0.065 (8) | −0.107 (17) | 0.018 (10) | −0.032 (11) |
C72 | 0.154 (16) | 0.22 (2) | 0.065 (8) | −0.107 (17) | 0.018 (10) | −0.032 (11) |
C73 | 0.154 (16) | 0.22 (2) | 0.065 (8) | −0.107 (17) | 0.018 (10) | −0.032 (11) |
C74 | 0.154 (16) | 0.22 (2) | 0.065 (8) | −0.107 (17) | 0.018 (10) | −0.032 (11) |
C75 | 0.154 (16) | 0.22 (2) | 0.065 (8) | −0.107 (17) | 0.018 (10) | −0.032 (11) |
C11—O11 | 1.424 (6) | C42—H42 | 0.9800 |
C11—O15 | 1.445 (6) | O42—C51 | 1.431 (6) |
C11—C12 | 1.547 (7) | C43—O43 | 1.463 (5) |
C11—H11 | 0.9800 | C43—C44 | 1.479 (7) |
O11—C11A | 1.436 (7) | C43—H43 | 0.9800 |
C11A—H11A | 0.9600 | O43—C61 | 1.410 (5) |
C11A—H11B | 0.9600 | C44—O44 | 1.430 (6) |
C11A—H11C | 0.9600 | C44—C45 | 1.564 (7) |
C12—O12 | 1.452 (6) | C44—H44 | 0.9800 |
C12—C13 | 1.503 (7) | O44—C44A | 1.330 (6) |
C12—H12 | 0.9800 | C44A—O44A | 1.246 (6) |
O12—C21 | 1.400 (6) | C44A—C44B | 1.493 (8) |
C13—O13 | 1.474 (5) | C44B—C44G | 1.333 (7) |
C13—C14 | 1.544 (6) | C44B—C44C | 1.347 (8) |
C13—H13 | 0.9800 | C44C—C44D | 1.359 (9) |
O13—C31 | 1.383 (5) | C44C—H44C | 0.9300 |
C14—O14 | 1.447 (6) | C44D—C44E | 1.369 (10) |
C14—C15 | 1.537 (7) | C44D—H44D | 0.9300 |
C14—H14 | 0.9800 | C44E—C44F | 1.339 (9) |
O14—C14A | 1.394 (6) | C44E—H44E | 0.9300 |
C14A—O14A | 1.279 (7) | C44F—C44G | 1.418 (9) |
C14A—C14B | 1.363 (8) | C44F—H44F | 0.9300 |
C14B—C14G | 1.324 (8) | C44G—H44G | 0.9300 |
C14B—C14C | 1.366 (8) | C45—O45 | 1.354 (6) |
C14C—C14D | 1.318 (9) | C45—C46 | 1.482 (9) |
C14C—H14C | 0.9300 | C45—H45 | 0.9800 |
C14D—C14E | 1.446 (11) | C46—H46A | 0.9600 |
C14D—H14D | 0.9300 | C46—H46B | 0.9600 |
C14E—C14F | 1.382 (10) | C46—H46C | 0.9600 |
C14E—H14E | 0.9300 | C51—O55 | 1.457 (6) |
C14F—C14G | 1.451 (9) | C51—C52 | 1.533 (7) |
C14F—H14F | 0.9300 | C51—H51 | 0.9800 |
C14G—H14G | 0.9300 | C52—N52A | 1.459 (7) |
C15—O15 | 1.388 (6) | C52—C53 | 1.511 (7) |
C15—C16 | 1.534 (8) | C52—H52 | 0.9800 |
C15—H15 | 0.9800 | N52A—N52B | 1.235 (7) |
C16—H16A | 0.9600 | N52B—N52C | 1.140 (8) |
C16—H16B | 0.9600 | C53—O53 | 1.390 (6) |
C16—H16C | 0.9600 | C53—C54 | 1.637 (7) |
C21—O25 | 1.504 (6) | C53—H53 | 0.9800 |
C21—C22 | 1.529 (7) | O53—C53A | 1.428 (8) |
C21—H21 | 0.9800 | C53A—O53A | 1.215 (9) |
C22—N22A | 1.470 (7) | C53A—C53B | 1.442 (11) |
C22—C23 | 1.555 (8) | C53B—H53A | 0.9600 |
C22—H22 | 0.9800 | C53B—H53B | 0.9600 |
N22A—N22B | 1.189 (7) | C53B—H53C | 0.9600 |
N22B—N22C | 1.180 (7) | C54—O54 | 1.489 (7) |
C23—O23 | 1.372 (7) | C54—C55 | 1.531 (7) |
C23—C24 | 1.524 (8) | C54—H54 | 0.9800 |
C23—H23 | 0.9800 | O54—C54A | 1.403 (9) |
O23—C23A | 1.434 (10) | C54A—O54A | 1.179 (11) |
C23A—O23A | 1.079 (10) | C54A—C54B | 1.469 (15) |
C23A—C23B | 1.424 (12) | C54B—H54A | 0.9600 |
C23B—H23A | 0.9600 | C54B—H54B | 0.9600 |
C23B—H23B | 0.9600 | C54B—H54C | 0.9600 |
C23B—H23C | 0.9600 | C55—O55 | 1.477 (6) |
C24—O24 | 1.478 (7) | C55—C56 | 1.569 (7) |
C24—C25 | 1.571 (8) | C55—H55 | 0.9800 |
C24—H24 | 0.9800 | C56—O56 | 1.337 (9) |
O24—C24A | 1.370 (10) | C56—H56A | 0.9700 |
C24A—O24A | 1.210 (12) | C56—H56B | 0.9700 |
C24A—C24B | 1.485 (19) | O56—C56A | 1.143 (14) |
C24B—H24A | 0.9600 | C56A—O56A | 1.182 (17) |
C24B—H24B | 0.9600 | C56A—C56B | 1.586 (17) |
C24B—H24C | 0.9600 | C56B—H56C | 0.9600 |
C25—O25 | 1.480 (6) | C56B—H56D | 0.9600 |
C25—C26 | 1.605 (7) | C56B—H56E | 0.9600 |
C25—H25 | 0.9800 | C61—O65 | 1.419 (5) |
C26—O26 | 1.520 (8) | C61—C62 | 1.480 (6) |
C26—H26A | 0.9700 | C61—H61 | 0.9800 |
C26—H26B | 0.9700 | C62—N62 | 1.403 (6) |
O26—C26A | 1.378 (15) | C62—C63 | 1.566 (6) |
C26A—O26A | 1.189 (18) | C62—H62 | 0.9800 |
C26A—C26B | 1.502 (17) | N62—C62B | 1.354 (6) |
C26B—H26C | 0.9600 | N62—C62A | 1.447 (7) |
C26B—H26D | 0.9600 | C62A—O62A | 1.181 (7) |
C26B—H26E | 0.9600 | C62A—C62C | 1.479 (8) |
C31—O35 | 1.424 (5) | C62B—O62B | 1.223 (6) |
C31—C32 | 1.487 (6) | C62B—C62H | 1.453 (7) |
C31—H31 | 0.9800 | C62C—C62D | 1.324 (8) |
C32—N32 | 1.412 (6) | C62C—C62H | 1.417 (7) |
C32—C33 | 1.556 (6) | C62D—C62E | 1.485 (9) |
C32—H32 | 0.9800 | C62D—H62D | 0.9300 |
N32—C32B | 1.373 (6) | C62E—C62F | 1.340 (9) |
N32—C32A | 1.421 (6) | C62E—H62E | 0.9300 |
C32A—O32A | 1.230 (6) | C62F—C62G | 1.296 (8) |
C32A—C32C | 1.404 (7) | C62F—H62F | 0.9300 |
C32B—O32B | 1.250 (7) | C62G—C62H | 1.442 (7) |
C32B—C32H | 1.512 (8) | C62G—H62G | 0.9300 |
C32C—C32H | 1.313 (7) | C63—O63 | 1.455 (6) |
C32C—C32D | 1.474 (7) | C63—C64 | 1.518 (7) |
C32D—C32E | 1.402 (8) | C63—H63 | 0.9800 |
C32D—H32D | 0.9300 | O63—C63A | 1.326 (7) |
C32E—C32F | 1.304 (9) | C63A—O63A | 1.234 (8) |
C32E—H32E | 0.9300 | C63A—C63B | 1.506 (9) |
C32F—C32G | 1.389 (9) | C63B—H63A | 0.9600 |
C32F—H32F | 0.9300 | C63B—H63B | 0.9600 |
C32G—C32H | 1.420 (8) | C63B—H63C | 0.9600 |
C32G—H32G | 0.9300 | C64—O64 | 1.439 (6) |
C33—O33 | 1.440 (6) | C64—C65 | 1.562 (6) |
C33—C34 | 1.536 (6) | C64—H64 | 0.9800 |
C33—H33 | 0.9800 | O64—C64A | 1.408 (6) |
O33—C33A | 1.357 (7) | C64A—O64A | 1.207 (7) |
C33A—O33A | 1.124 (7) | C64A—C64B | 1.511 (9) |
C33A—C33B | 1.591 (9) | C64B—H64A | 0.9600 |
C33B—H33A | 0.9600 | C64B—H64B | 0.9600 |
C33B—H33B | 0.9600 | C64B—H64C | 0.9600 |
C33B—H33C | 0.9600 | C65—O65 | 1.438 (5) |
C34—O34 | 1.424 (6) | C65—C66 | 1.487 (6) |
C34—C35 | 1.535 (6) | C65—H65 | 0.9800 |
C34—H34 | 0.9800 | C66—O66 | 1.424 (6) |
O34—C34A | 1.378 (6) | C66—H66A | 0.9700 |
C34A—O34A | 1.199 (7) | C66—H66B | 0.9700 |
C34A—C34B | 1.505 (9) | O66—C66A | 1.412 (6) |
C34B—H34A | 0.9600 | C66A—C66B | 1.477 (7) |
C34B—H34B | 0.9600 | C66A—H66C | 0.9700 |
C34B—H34C | 0.9600 | C66A—H66D | 0.9700 |
C35—O35 | 1.461 (6) | C66B—C66G | 1.378 (7) |
C35—C36 | 1.544 (7) | C66B—C66C | 1.384 (7) |
C35—H35 | 0.9800 | C66C—C66D | 1.426 (8) |
C36—O36 | 1.453 (6) | C66C—H66E | 0.9300 |
C36—H36A | 0.9700 | C66D—C66E | 1.340 (9) |
C36—H36B | 0.9700 | C66D—H66F | 0.9300 |
O36—C36A | 1.385 (6) | C66E—C66F | 1.354 (9) |
C36A—C36B | 1.486 (7) | C66E—H66G | 0.9300 |
C36A—H36C | 0.9700 | C66F—C66G | 1.389 (8) |
C36A—H36D | 0.9700 | C66F—H66H | 0.9300 |
C36B—C36G | 1.392 (7) | C66G—H66I | 0.9300 |
C36B—C36C | 1.398 (7) | C70—C71 | 1.558 (19) |
C36C—C36D | 1.419 (9) | C70—H70A | 0.9600 |
C36C—H36E | 0.9300 | C70—H70B | 0.9600 |
C36D—C36E | 1.385 (9) | C70—H70C | 0.9600 |
C36D—H36F | 0.9300 | C71—C72 | 1.526 (19) |
C36E—C36F | 1.348 (8) | C71—H71A | 0.9700 |
C36E—H36G | 0.9300 | C71—H71B | 0.9700 |
C36F—C36G | 1.354 (8) | C72—C73 | 1.498 (19) |
C36F—H36H | 0.9300 | C72—H72A | 0.9700 |
C36G—H36I | 0.9300 | C72—H72B | 0.9700 |
C41—O41 | 1.396 (6) | C73—C74 | 1.480 (19) |
C41—O45 | 1.468 (6) | C73—H73A | 0.9700 |
C41—C42 | 1.580 (6) | C73—H73B | 0.9700 |
C41—H41 | 0.9800 | C74—C75 | 1.51 (2) |
O41—C41A | 1.458 (8) | C74—H74A | 0.9700 |
C41A—H41A | 0.9600 | C74—H74B | 0.9700 |
C41A—H41B | 0.9600 | C75—H75A | 0.9600 |
C41A—H41C | 0.9600 | C75—H75B | 0.9600 |
C42—O42 | 1.435 (5) | C75—H75C | 0.9600 |
C42—C43 | 1.522 (7) | ||
O11—C11—O15 | 111.0 (4) | C41—C42—H42 | 110.3 |
O11—C11—C12 | 104.0 (4) | C51—O42—C42 | 114.5 (3) |
O15—C11—C12 | 108.5 (4) | O43—C43—C44 | 111.1 (4) |
O11—C11—H11 | 111.0 | O43—C43—C42 | 106.1 (3) |
O15—C11—H11 | 111.0 | C44—C43—C42 | 111.3 (4) |
C12—C11—H11 | 111.0 | O43—C43—H43 | 109.4 |
C11—O11—C11A | 111.1 (4) | C44—C43—H43 | 109.4 |
O11—C11A—H11A | 109.5 | C42—C43—H43 | 109.4 |
O11—C11A—H11B | 109.5 | C61—O43—C43 | 116.2 (3) |
H11A—C11A—H11B | 109.5 | O44—C44—C43 | 109.9 (4) |
O11—C11A—H11C | 109.5 | O44—C44—C45 | 107.2 (4) |
H11A—C11A—H11C | 109.5 | C43—C44—C45 | 110.2 (4) |
H11B—C11A—H11C | 109.5 | O44—C44—H44 | 109.8 |
O12—C12—C13 | 107.1 (4) | C43—C44—H44 | 109.8 |
O12—C12—C11 | 109.3 (4) | C45—C44—H44 | 109.8 |
C13—C12—C11 | 113.3 (4) | C44A—O44—C44 | 121.7 (4) |
O12—C12—H12 | 109.0 | O44A—C44A—O44 | 123.2 (5) |
C13—C12—H12 | 109.0 | O44A—C44A—C44B | 122.9 (5) |
C11—C12—H12 | 109.0 | O44—C44A—C44B | 113.9 (5) |
C21—O12—C12 | 114.3 (3) | C44G—C44B—C44C | 121.1 (6) |
O13—C13—C12 | 108.5 (3) | C44G—C44B—C44A | 118.6 (5) |
O13—C13—C14 | 107.7 (3) | C44C—C44B—C44A | 120.1 (5) |
C12—C13—C14 | 109.5 (4) | C44B—C44C—C44D | 121.3 (6) |
O13—C13—H13 | 110.4 | C44B—C44C—H44C | 119.4 |
C12—C13—H13 | 110.4 | C44D—C44C—H44C | 119.4 |
C14—C13—H13 | 110.4 | C44C—C44D—C44E | 118.4 (7) |
C31—O13—C13 | 116.4 (3) | C44C—C44D—H44D | 120.8 |
O14—C14—C15 | 106.3 (4) | C44E—C44D—H44D | 120.8 |
O14—C14—C13 | 107.8 (4) | C44F—C44E—C44D | 120.8 (7) |
C15—C14—C13 | 107.6 (4) | C44F—C44E—H44E | 119.6 |
O14—C14—H14 | 111.6 | C44D—C44E—H44E | 119.6 |
C15—C14—H14 | 111.6 | C44E—C44F—C44G | 119.7 (7) |
C13—C14—H14 | 111.6 | C44E—C44F—H44F | 120.2 |
C14A—O14—C14 | 123.2 (4) | C44G—C44F—H44F | 120.2 |
O14A—C14A—C14B | 127.8 (5) | C44B—C44G—C44F | 118.1 (6) |
O14A—C14A—O14 | 115.1 (5) | C44B—C44G—H44G | 120.9 |
C14B—C14A—O14 | 117.0 (5) | C44F—C44G—H44G | 120.9 |
C14G—C14B—C14A | 120.3 (5) | O45—C45—C46 | 111.7 (5) |
C14G—C14B—C14C | 116.6 (5) | O45—C45—C44 | 113.4 (4) |
C14A—C14B—C14C | 122.7 (5) | C46—C45—C44 | 112.3 (5) |
C14D—C14C—C14B | 125.3 (6) | O45—C45—H45 | 106.3 |
C14D—C14C—H14C | 117.4 | C46—C45—H45 | 106.3 |
C14B—C14C—H14C | 117.4 | C44—C45—H45 | 106.3 |
C14C—C14D—C14E | 120.0 (7) | C45—O45—C41 | 115.9 (4) |
C14C—C14D—H14D | 120.0 | C45—C46—H46A | 109.5 |
C14E—C14D—H14D | 120.0 | C45—C46—H46B | 109.5 |
C14F—C14E—C14D | 115.9 (7) | H46A—C46—H46B | 109.5 |
C14F—C14E—H14E | 122.1 | C45—C46—H46C | 109.5 |
C14D—C14E—H14E | 122.1 | H46A—C46—H46C | 109.5 |
C14E—C14F—C14G | 119.5 (7) | H46B—C46—H46C | 109.5 |
C14E—C14F—H14F | 120.2 | O42—C51—O55 | 112.0 (3) |
C14G—C14F—H14F | 120.2 | O42—C51—C52 | 104.0 (4) |
C14B—C14G—C14F | 121.7 (6) | O55—C51—C52 | 110.6 (4) |
C14B—C14G—H14G | 119.2 | O42—C51—H51 | 110.0 |
C14F—C14G—H14G | 119.2 | O55—C51—H51 | 110.0 |
O15—C15—C16 | 107.4 (5) | C52—C51—H51 | 110.0 |
O15—C15—C14 | 113.1 (4) | N52A—C52—C53 | 112.0 (4) |
C16—C15—C14 | 110.9 (5) | N52A—C52—C51 | 112.7 (4) |
O15—C15—H15 | 108.5 | C53—C52—C51 | 114.0 (4) |
C16—C15—H15 | 108.5 | N52A—C52—H52 | 105.8 |
C14—C15—H15 | 108.5 | C53—C52—H52 | 105.8 |
C15—O15—C11 | 115.9 (4) | C51—C52—H52 | 105.8 |
C15—C16—H16A | 109.5 | N52B—N52A—C52 | 112.8 (5) |
C15—C16—H16B | 109.5 | N52C—N52B—N52A | 172.4 (6) |
H16A—C16—H16B | 109.5 | O53—C53—C52 | 110.0 (4) |
C15—C16—H16C | 109.5 | O53—C53—C54 | 108.1 (4) |
H16A—C16—H16C | 109.5 | C52—C53—C54 | 104.6 (4) |
H16B—C16—H16C | 109.5 | O53—C53—H53 | 111.3 |
O12—C21—O25 | 111.8 (4) | C52—C53—H53 | 111.3 |
O12—C21—C22 | 106.7 (4) | C54—C53—H53 | 111.3 |
O25—C21—C22 | 107.0 (4) | C53—O53—C53A | 112.5 (5) |
O12—C21—H21 | 110.4 | O53A—C53A—O53 | 115.0 (6) |
O25—C21—H21 | 110.4 | O53A—C53A—C53B | 142.3 (8) |
C22—C21—H21 | 110.4 | O53—C53A—C53B | 102.6 (7) |
N22A—C22—C21 | 108.7 (4) | C53A—C53B—H53A | 109.5 |
N22A—C22—C23 | 110.4 (4) | C53A—C53B—H53B | 109.5 |
C21—C22—C23 | 113.5 (4) | H53A—C53B—H53B | 109.5 |
N22A—C22—H22 | 108.0 | C53A—C53B—H53C | 109.5 |
C21—C22—H22 | 108.0 | H53A—C53B—H53C | 109.5 |
C23—C22—H22 | 108.0 | H53B—C53B—H53C | 109.5 |
N22B—N22A—C22 | 117.0 (5) | O54—C54—C55 | 107.3 (4) |
N22C—N22B—N22A | 172.4 (6) | O54—C54—C53 | 107.8 (4) |
O23—C23—C24 | 104.5 (4) | C55—C54—C53 | 110.2 (4) |
O23—C23—C22 | 106.1 (4) | O54—C54—H54 | 110.5 |
C24—C23—C22 | 103.0 (4) | C55—C54—H54 | 110.5 |
O23—C23—H23 | 114.0 | C53—C54—H54 | 110.5 |
C24—C23—H23 | 114.0 | C54A—O54—C54 | 117.0 (6) |
C22—C23—H23 | 114.0 | O54A—C54A—O54 | 118.8 (9) |
C23—O23—C23A | 119.3 (6) | O54A—C54A—C54B | 134.8 (9) |
O23A—C23A—C23B | 130.9 (9) | O54—C54A—C54B | 106.1 (9) |
O23A—C23A—O23 | 119.3 (9) | C54A—C54B—H54A | 109.5 |
C23B—C23A—O23 | 109.8 (9) | C54A—C54B—H54B | 109.5 |
C23A—C23B—H23A | 109.5 | H54A—C54B—H54B | 109.5 |
C23A—C23B—H23B | 109.5 | C54A—C54B—H54C | 109.5 |
H23A—C23B—H23B | 109.5 | H54A—C54B—H54C | 109.5 |
C23A—C23B—H23C | 109.5 | H54B—C54B—H54C | 109.5 |
H23A—C23B—H23C | 109.5 | O55—C55—C54 | 112.2 (4) |
H23B—C23B—H23C | 109.5 | O55—C55—C56 | 99.4 (4) |
O24—C24—C23 | 114.4 (5) | C54—C55—C56 | 112.2 (4) |
O24—C24—C25 | 108.3 (4) | O55—C55—H55 | 110.8 |
C23—C24—C25 | 111.4 (4) | C54—C55—H55 | 110.8 |
O24—C24—H24 | 107.5 | C56—C55—H55 | 110.8 |
C23—C24—H24 | 107.5 | C51—O55—C55 | 110.7 (4) |
C25—C24—H24 | 107.5 | O56—C56—C55 | 106.6 (5) |
C24A—O24—C24 | 116.7 (6) | O56—C56—H56A | 110.4 |
O24A—C24A—O24 | 121.9 (10) | C55—C56—H56A | 110.4 |
O24A—C24A—C24B | 129.5 (11) | O56—C56—H56B | 110.4 |
O24—C24A—C24B | 108.5 (11) | C55—C56—H56B | 110.4 |
C24A—C24B—H24A | 109.5 | H56A—C56—H56B | 108.6 |
C24A—C24B—H24B | 109.5 | C56A—O56—C56 | 128.4 (12) |
H24A—C24B—H24B | 109.5 | O56—C56A—O56A | 109.9 (16) |
C24A—C24B—H24C | 109.5 | O56—C56A—C56B | 123.2 (16) |
H24A—C24B—H24C | 109.5 | O56A—C56A—C56B | 126.8 (15) |
H24B—C24B—H24C | 109.5 | C56A—C56B—H56C | 109.5 |
O25—C25—C24 | 108.2 (4) | C56A—C56B—H56D | 109.5 |
O25—C25—C26 | 100.7 (4) | H56C—C56B—H56D | 109.5 |
C24—C25—C26 | 110.4 (4) | C56A—C56B—H56E | 109.5 |
O25—C25—H25 | 112.3 | H56C—C56B—H56E | 109.5 |
C24—C25—H25 | 112.3 | H56D—C56B—H56E | 109.5 |
C26—C25—H25 | 112.3 | O43—C61—O65 | 105.4 (3) |
C25—O25—C21 | 109.4 (3) | O43—C61—C62 | 105.5 (3) |
O26—C26—C25 | 102.1 (4) | O65—C61—C62 | 113.0 (3) |
O26—C26—H26A | 111.3 | O43—C61—H61 | 110.9 |
C25—C26—H26A | 111.3 | O65—C61—H61 | 110.9 |
O26—C26—H26B | 111.3 | C62—C61—H61 | 110.9 |
C25—C26—H26B | 111.3 | N62—C62—C61 | 118.6 (4) |
H26A—C26—H26B | 109.2 | N62—C62—C63 | 113.6 (3) |
C26A—O26—C26 | 114.6 (9) | C61—C62—C63 | 111.2 (3) |
O26A—C26A—O26 | 115.9 (15) | N62—C62—H62 | 103.8 |
O26A—C26A—C26B | 138.5 (17) | C61—C62—H62 | 103.8 |
O26—C26A—C26B | 105.6 (13) | C63—C62—H62 | 103.8 |
C26A—C26B—H26C | 109.5 | C62B—N62—C62 | 122.3 (4) |
C26A—C26B—H26D | 109.5 | C62B—N62—C62A | 112.2 (4) |
H26C—C26B—H26D | 109.5 | C62—N62—C62A | 125.5 (4) |
C26A—C26B—H26E | 109.5 | O62A—C62A—N62 | 121.0 (5) |
H26C—C26B—H26E | 109.5 | O62A—C62A—C62C | 131.8 (5) |
H26D—C26B—H26E | 109.5 | N62—C62A—C62C | 106.4 (5) |
O13—C31—O35 | 106.7 (4) | O62B—C62B—N62 | 128.9 (4) |
O13—C31—C32 | 106.3 (3) | O62B—C62B—C62H | 125.9 (4) |
O35—C31—C32 | 113.9 (4) | N62—C62B—C62H | 105.2 (4) |
O13—C31—H31 | 109.9 | C62D—C62C—C62H | 126.1 (5) |
O35—C31—H31 | 109.9 | C62D—C62C—C62A | 129.1 (5) |
C32—C31—H31 | 109.9 | C62H—C62C—C62A | 104.0 (5) |
N32—C32—C31 | 118.9 (4) | C62C—C62D—C62E | 116.2 (6) |
N32—C32—C33 | 113.2 (4) | C62C—C62D—H62D | 121.9 |
C31—C32—C33 | 111.3 (3) | C62E—C62D—H62D | 121.9 |
N32—C32—H32 | 103.8 | C62F—C62E—C62D | 113.8 (6) |
C31—C32—H32 | 103.8 | C62F—C62E—H62E | 123.1 |
C33—C32—H32 | 103.8 | C62D—C62E—H62E | 123.1 |
C32B—N32—C32 | 126.9 (4) | C62G—C62F—C62E | 132.1 (6) |
C32B—N32—C32A | 109.7 (4) | C62G—C62F—H62F | 113.9 |
C32—N32—C32A | 123.4 (4) | C62E—C62F—H62F | 113.9 |
O32A—C32A—C32C | 130.2 (5) | C62F—C62G—C62H | 115.4 (5) |
O32A—C32A—N32 | 125.7 (4) | C62F—C62G—H62G | 122.3 |
C32C—C32A—N32 | 104.1 (4) | C62H—C62G—H62G | 122.3 |
O32B—C32B—N32 | 120.6 (5) | C62C—C62H—C62G | 115.5 (4) |
O32B—C32B—C32H | 131.6 (5) | C62C—C62H—C62B | 112.1 (4) |
N32—C32B—C32H | 107.0 (4) | C62G—C62H—C62B | 132.2 (4) |
C32H—C32C—C32A | 115.3 (4) | O63—C63—C64 | 109.8 (3) |
C32H—C32C—C32D | 117.0 (4) | O63—C63—C62 | 107.7 (3) |
C32A—C32C—C32D | 127.5 (4) | C64—C63—C62 | 110.8 (4) |
C32E—C32D—C32C | 111.9 (5) | O63—C63—H63 | 109.5 |
C32E—C32D—H32D | 124.0 | C64—C63—H63 | 109.5 |
C32C—C32D—H32D | 124.0 | C62—C63—H63 | 109.5 |
C32F—C32E—C32D | 126.0 (6) | C63A—O63—C63 | 119.3 (4) |
C32F—C32E—H32E | 117.0 | O63A—C63A—O63 | 123.8 (6) |
C32D—C32E—H32E | 117.0 | O63A—C63A—C63B | 122.6 (6) |
C32E—C32F—C32G | 123.4 (7) | O63—C63A—C63B | 113.1 (6) |
C32E—C32F—H32F | 118.3 | C63A—C63B—H63A | 109.5 |
C32G—C32F—H32F | 118.3 | C63A—C63B—H63B | 109.5 |
C32F—C32G—C32H | 110.1 (6) | H63A—C63B—H63B | 109.5 |
C32F—C32G—H32G | 124.9 | C63A—C63B—H63C | 109.5 |
C32H—C32G—H32G | 124.9 | H63A—C63B—H63C | 109.5 |
C32C—C32H—C32G | 129.9 (5) | H63B—C63B—H63C | 109.5 |
C32C—C32H—C32B | 103.9 (4) | O64—C64—C63 | 110.8 (4) |
C32G—C32H—C32B | 126.2 (5) | O64—C64—C65 | 105.7 (4) |
O33—C33—C34 | 111.2 (3) | C63—C64—C65 | 105.4 (3) |
O33—C33—C32 | 105.9 (3) | O64—C64—H64 | 111.5 |
C34—C33—C32 | 111.5 (4) | C63—C64—H64 | 111.5 |
O33—C33—H33 | 109.4 | C65—C64—H64 | 111.5 |
C34—C33—H33 | 109.4 | C64A—O64—C64 | 116.9 (4) |
C32—C33—H33 | 109.4 | O64A—C64A—O64 | 119.9 (5) |
C33A—O33—C33 | 116.0 (4) | O64A—C64A—C64B | 130.2 (6) |
O33A—C33A—O33 | 127.5 (6) | O64—C64A—C64B | 109.7 (5) |
O33A—C33A—C33B | 124.4 (6) | C64A—C64B—H64A | 109.5 |
O33—C33A—C33B | 107.6 (6) | C64A—C64B—H64B | 109.5 |
C33A—C33B—H33A | 109.5 | H64A—C64B—H64B | 109.5 |
C33A—C33B—H33B | 109.5 | C64A—C64B—H64C | 109.5 |
H33A—C33B—H33B | 109.5 | H64A—C64B—H64C | 109.5 |
C33A—C33B—H33C | 109.5 | H64B—C64B—H64C | 109.5 |
H33A—C33B—H33C | 109.5 | O65—C65—C66 | 112.0 (4) |
H33B—C33B—H33C | 109.5 | O65—C65—C64 | 106.1 (3) |
O34—C34—C35 | 107.6 (4) | C66—C65—C64 | 110.3 (4) |
O34—C34—C33 | 111.0 (4) | O65—C65—H65 | 109.5 |
C35—C34—C33 | 104.7 (4) | C66—C65—H65 | 109.5 |
O34—C34—H34 | 111.1 | C64—C65—H65 | 109.5 |
C35—C34—H34 | 111.1 | C61—O65—C65 | 109.4 (3) |
C33—C34—H34 | 111.1 | O66—C66—C65 | 113.8 (4) |
C34A—O34—C34 | 118.1 (4) | O66—C66—H66A | 108.8 |
O34A—C34A—O34 | 120.6 (5) | C65—C66—H66A | 108.8 |
O34A—C34A—C34B | 128.8 (5) | O66—C66—H66B | 108.8 |
O34—C34A—C34B | 110.5 (5) | C65—C66—H66B | 108.8 |
C34A—C34B—H34A | 109.5 | H66A—C66—H66B | 107.7 |
C34A—C34B—H34B | 109.5 | C66A—O66—C66 | 118.1 (4) |
H34A—C34B—H34B | 109.5 | O66—C66A—C66B | 108.1 (4) |
C34A—C34B—H34C | 109.5 | O66—C66A—H66C | 110.1 |
H34A—C34B—H34C | 109.5 | C66B—C66A—H66C | 110.1 |
H34B—C34B—H34C | 109.5 | O66—C66A—H66D | 110.1 |
O35—C35—C34 | 107.2 (4) | C66B—C66A—H66D | 110.1 |
O35—C35—C36 | 108.0 (4) | H66C—C66A—H66D | 108.4 |
C34—C35—C36 | 109.6 (4) | C66G—C66B—C66C | 118.8 (5) |
O35—C35—H35 | 110.6 | C66G—C66B—C66A | 114.7 (4) |
C34—C35—H35 | 110.6 | C66C—C66B—C66A | 126.5 (4) |
C36—C35—H35 | 110.6 | C66B—C66C—C66D | 119.5 (5) |
C31—O35—C35 | 108.2 (3) | C66B—C66C—H66E | 120.2 |
O36—C36—C35 | 113.8 (4) | C66D—C66C—H66E | 120.2 |
O36—C36—H36A | 108.8 | C66E—C66D—C66C | 119.4 (6) |
C35—C36—H36A | 108.8 | C66E—C66D—H66F | 120.3 |
O36—C36—H36B | 108.8 | C66C—C66D—H66F | 120.3 |
C35—C36—H36B | 108.8 | C66D—C66E—C66F | 121.4 (6) |
H36A—C36—H36B | 107.7 | C66D—C66E—H66G | 119.3 |
C36A—O36—C36 | 115.5 (4) | C66F—C66E—H66G | 119.3 |
O36—C36A—C36B | 108.6 (4) | C66E—C66F—C66G | 120.2 (6) |
O36—C36A—H36C | 110.0 | C66E—C66F—H66H | 119.9 |
C36B—C36A—H36C | 110.0 | C66G—C66F—H66H | 119.9 |
O36—C36A—H36D | 110.0 | C66B—C66G—C66F | 120.4 (5) |
C36B—C36A—H36D | 110.0 | C66B—C66G—H66I | 119.8 |
H36C—C36A—H36D | 108.3 | C66F—C66G—H66I | 119.8 |
C36G—C36B—C36C | 118.4 (5) | C71—C70—H70A | 109.5 |
C36G—C36B—C36A | 116.2 (5) | C71—C70—H70B | 109.5 |
C36C—C36B—C36A | 125.3 (5) | H70A—C70—H70B | 109.5 |
C36B—C36C—C36D | 120.4 (5) | C71—C70—H70C | 109.5 |
C36B—C36C—H36E | 119.8 | H70A—C70—H70C | 109.5 |
C36D—C36C—H36E | 119.8 | H70B—C70—H70C | 109.5 |
C36E—C36D—C36C | 117.4 (6) | C72—C71—C70 | 106 (2) |
C36E—C36D—H36F | 121.3 | C72—C71—H71A | 110.6 |
C36C—C36D—H36F | 121.3 | C70—C71—H71A | 110.6 |
C36F—C36E—C36D | 121.5 (6) | C72—C71—H71B | 110.6 |
C36F—C36E—H36G | 119.2 | C70—C71—H71B | 110.6 |
C36D—C36E—H36G | 119.2 | H71A—C71—H71B | 108.7 |
C36E—C36F—C36G | 121.2 (5) | C73—C72—C71 | 108 (2) |
C36E—C36F—H36H | 119.4 | C73—C72—H72A | 110.1 |
C36G—C36F—H36H | 119.4 | C71—C72—H72A | 110.1 |
C36F—C36G—C36B | 120.6 (5) | C73—C72—H72B | 110.1 |
C36F—C36G—H36I | 119.7 | C71—C72—H72B | 110.1 |
C36B—C36G—H36I | 119.7 | H72A—C72—H72B | 108.4 |
O41—C41—O45 | 110.0 (4) | C74—C73—C72 | 125 (3) |
O41—C41—C42 | 105.3 (4) | C74—C73—H73A | 106.1 |
O45—C41—C42 | 109.9 (4) | C72—C73—H73A | 106.1 |
O41—C41—H41 | 110.5 | C74—C73—H73B | 106.1 |
O45—C41—H41 | 110.5 | C72—C73—H73B | 106.1 |
C42—C41—H41 | 110.5 | H73A—C73—H73B | 106.3 |
C41—O41—C41A | 109.0 (4) | C73—C74—C75 | 111 (3) |
O41—C41A—H41A | 109.5 | C73—C74—H74A | 109.4 |
O41—C41A—H41B | 109.5 | C75—C74—H74A | 109.4 |
H41A—C41A—H41B | 109.5 | C73—C74—H74B | 109.4 |
O41—C41A—H41C | 109.5 | C75—C74—H74B | 109.4 |
H41A—C41A—H41C | 109.5 | H74A—C74—H74B | 108.0 |
H41B—C41A—H41C | 109.5 | C74—C75—H75A | 109.5 |
O42—C42—C43 | 106.8 (4) | C74—C75—H75B | 109.5 |
O42—C42—C41 | 108.3 (3) | H75A—C75—H75B | 109.5 |
C43—C42—C41 | 110.7 (4) | C74—C75—H75C | 109.5 |
O42—C42—H42 | 110.3 | H75A—C75—H75C | 109.5 |
C43—C42—H42 | 110.3 | H75B—C75—H75C | 109.5 |
O15—C11—O11—C11A | −79.1 (6) | C43—C42—O42—C51 | −161.2 (3) |
C12—C11—O11—C11A | 164.4 (5) | C41—C42—O42—C51 | 79.5 (4) |
O11—C11—C12—O12 | −174.6 (3) | O42—C42—C43—O43 | 56.8 (4) |
O15—C11—C12—O12 | 67.2 (5) | C41—C42—C43—O43 | 174.5 (3) |
O11—C11—C12—C13 | 66.0 (5) | O42—C42—C43—C44 | −64.1 (5) |
O15—C11—C12—C13 | −52.2 (5) | C41—C42—C43—C44 | 53.5 (5) |
C13—C12—O12—C21 | −160.5 (4) | C44—C43—O43—C61 | −102.0 (4) |
C11—C12—O12—C21 | 76.3 (5) | C42—C43—O43—C61 | 137.0 (4) |
O12—C12—C13—O13 | 51.5 (4) | O43—C43—C44—O44 | 70.7 (5) |
C11—C12—C13—O13 | 172.1 (3) | C42—C43—C44—O44 | −171.3 (3) |
O12—C12—C13—C14 | −65.7 (4) | O43—C43—C44—C45 | −171.3 (4) |
C11—C12—C13—C14 | 54.9 (5) | C42—C43—C44—C45 | −53.4 (5) |
C12—C13—O13—C31 | 135.3 (4) | C43—C44—O44—C44A | −122.7 (4) |
C14—C13—O13—C31 | −106.3 (4) | C45—C44—O44—C44A | 117.6 (4) |
O13—C13—C14—O14 | 73.8 (4) | C44—O44—C44A—O44A | 12.4 (7) |
C12—C13—C14—O14 | −168.4 (4) | C44—O44—C44A—C44B | −166.9 (4) |
O13—C13—C14—C15 | −171.9 (4) | O44A—C44A—C44B—C44G | −170.1 (5) |
C12—C13—C14—C15 | −54.1 (5) | O44—C44A—C44B—C44G | 9.1 (7) |
C15—C14—O14—C14A | 123.9 (5) | O44A—C44A—C44B—C44C | 16.0 (8) |
C13—C14—O14—C14A | −121.0 (4) | O44—C44A—C44B—C44C | −164.7 (5) |
C14—O14—C14A—O14A | 9.8 (7) | C44G—C44B—C44C—C44D | 7.5 (9) |
C14—O14—C14A—C14B | −167.1 (4) | C44A—C44B—C44C—C44D | −178.8 (6) |
O14A—C14A—C14B—C14G | −173.9 (6) | C44B—C44C—C44D—C44E | −0.8 (10) |
O14—C14A—C14B—C14G | 2.5 (8) | C44C—C44D—C44E—C44F | −5.6 (11) |
O14A—C14A—C14B—C14C | 14.0 (9) | C44D—C44E—C44F—C44G | 5.4 (10) |
O14—C14A—C14B—C14C | −169.6 (5) | C44C—C44B—C44G—C44F | −7.5 (9) |
C14G—C14B—C14C—C14D | 10.7 (9) | C44A—C44B—C44G—C44F | 178.6 (5) |
C14A—C14B—C14C—C14D | −176.9 (7) | C44E—C44F—C44G—C44B | 1.2 (9) |
C14B—C14C—C14D—C14E | −5.0 (11) | O44—C44—C45—O45 | 174.2 (4) |
C14C—C14D—C14E—C14F | 1.0 (11) | C43—C44—C45—O45 | 54.6 (6) |
C14D—C14E—C14F—C14G | −2.8 (10) | O44—C44—C45—C46 | −58.0 (6) |
C14A—C14B—C14G—C14F | 175.1 (6) | C43—C44—C45—C46 | −177.6 (5) |
C14C—C14B—C14G—C14F | −12.3 (8) | C46—C45—O45—C41 | 176.3 (5) |
C14E—C14F—C14G—C14B | 9.0 (10) | C44—C45—O45—C41 | −55.6 (5) |
O14—C14—C15—O15 | 171.9 (4) | O41—C41—O45—C45 | −61.9 (5) |
C13—C14—C15—O15 | 56.6 (6) | C42—C41—O45—C45 | 53.6 (5) |
O14—C14—C15—C16 | −67.4 (6) | C42—O42—C51—O55 | 65.6 (5) |
C13—C14—C15—C16 | 177.3 (5) | C42—O42—C51—C52 | −175.0 (3) |
C16—C15—O15—C11 | 178.3 (4) | O42—C51—C52—N52A | 69.8 (5) |
C14—C15—O15—C11 | −59.1 (6) | O55—C51—C52—N52A | −169.8 (4) |
O11—C11—O15—C15 | −59.6 (5) | O42—C51—C52—C53 | −59.4 (5) |
C12—C11—O15—C15 | 54.1 (5) | O55—C51—C52—C53 | 61.1 (5) |
C12—O12—C21—O25 | 68.4 (5) | C53—C52—N52A—N52B | 54.0 (6) |
C12—O12—C21—C22 | −175.0 (4) | C51—C52—N52A—N52B | −76.2 (6) |
O12—C21—C22—N22A | 66.4 (5) | C52—N52A—N52B—N52C | −179 (100) |
O25—C21—C22—N22A | −173.9 (4) | N52A—C52—C53—O53 | 58.2 (6) |
O12—C21—C22—C23 | −56.9 (5) | C51—C52—C53—O53 | −172.3 (4) |
O25—C21—C22—C23 | 62.9 (5) | N52A—C52—C53—C54 | 174.2 (4) |
C21—C22—N22A—N22B | −71.3 (6) | C51—C52—C53—C54 | −56.3 (5) |
C23—C22—N22A—N22B | 53.8 (6) | C52—C53—O53—C53A | −139.4 (4) |
C22—N22A—N22B—N22C | 167 (4) | C54—C53—O53—C53A | 106.9 (5) |
N22A—C22—C23—O23 | 67.7 (5) | C53—O53—C53A—O53A | −7.8 (7) |
C21—C22—C23—O23 | −170.0 (4) | C53—O53—C53A—C53B | 175.3 (5) |
N22A—C22—C23—C24 | 177.3 (4) | O53—C53—C54—O54 | 54.5 (5) |
C21—C22—C23—C24 | −60.4 (5) | C52—C53—C54—O54 | −62.7 (5) |
C24—C23—O23—C23A | 112.0 (6) | O53—C53—C54—C55 | 171.3 (4) |
C22—C23—O23—C23A | −139.6 (5) | C52—C53—C54—C55 | 54.0 (5) |
C23—O23—C23A—O23A | 1.4 (10) | C55—C54—O54—C54A | 142.5 (5) |
C23—O23—C23A—C23B | −177.7 (5) | C53—C54—O54—C54A | −98.8 (5) |
O23—C23—C24—O24 | 46.4 (6) | C54—O54—C54A—O54A | −5.6 (9) |
C22—C23—C24—O24 | −64.3 (5) | C54—O54—C54A—C54B | 168.9 (7) |
O23—C23—C24—C25 | 169.7 (5) | O54—C54—C55—O55 | 59.7 (5) |
C22—C23—C24—C25 | 59.0 (6) | C53—C54—C55—O55 | −57.4 (5) |
C23—C24—O24—C24A | −94.3 (7) | O54—C54—C55—C56 | −51.3 (6) |
C25—C24—O24—C24A | 140.8 (6) | C53—C54—C55—C56 | −168.4 (4) |
C24—O24—C24A—O24A | −8.9 (11) | O42—C51—O55—C55 | 57.2 (5) |
C24—O24—C24A—C24B | 167.1 (11) | C52—C51—O55—C55 | −58.3 (5) |
O24—C24—C25—O25 | 62.8 (5) | C54—C55—O55—C51 | 59.2 (5) |
C23—C24—C25—O25 | −63.9 (6) | C56—C55—O55—C51 | 178.0 (3) |
O24—C24—C25—C26 | −46.5 (6) | O55—C55—C56—O56 | 179.0 (5) |
C23—C24—C25—C26 | −173.2 (5) | C54—C55—C56—O56 | −62.2 (7) |
C24—C25—O25—C21 | 62.8 (5) | C55—C56—O56—C56A | −98.3 (10) |
C26—C25—O25—C21 | 178.6 (4) | C56—O56—C56A—O56A | 4.6 (14) |
O12—C21—O25—C25 | 54.4 (5) | C56—O56—C56A—C56B | −177.8 (7) |
C22—C21—O25—C25 | −62.0 (5) | C43—O43—C61—O65 | −64.1 (4) |
O25—C25—C26—O26 | 156.8 (4) | C43—O43—C61—C62 | 176.2 (3) |
C24—C25—C26—O26 | −89.0 (5) | O43—C61—C62—N62 | −61.7 (5) |
C25—C26—O26—C26A | 128.7 (7) | O65—C61—C62—N62 | −176.3 (4) |
C26—O26—C26A—O26A | −3.7 (12) | O43—C61—C62—C63 | 163.9 (3) |
C26—O26—C26A—C26B | 178.4 (6) | O65—C61—C62—C63 | 49.3 (5) |
C13—O13—C31—O35 | −59.7 (4) | C61—C62—N62—C62B | −69.6 (6) |
C13—O13—C31—C32 | 178.4 (3) | C63—C62—N62—C62B | 63.8 (5) |
O13—C31—C32—N32 | −60.2 (5) | C61—C62—N62—C62A | 113.5 (5) |
O35—C31—C32—N32 | −177.4 (4) | C63—C62—N62—C62A | −113.1 (5) |
O13—C31—C32—C33 | 165.5 (3) | C62B—N62—C62A—O62A | −170.8 (5) |
O35—C31—C32—C33 | 48.3 (5) | C62—N62—C62A—O62A | 6.4 (8) |
C31—C32—N32—C32B | 110.6 (5) | C62B—N62—C62A—C62C | 0.2 (6) |
C33—C32—N32—C32B | −115.9 (5) | C62—N62—C62A—C62C | 177.4 (4) |
C31—C32—N32—C32A | −69.3 (6) | C62—N62—C62B—O62B | 1.3 (8) |
C33—C32—N32—C32A | 64.2 (5) | C62A—N62—C62B—O62B | 178.6 (5) |
C32B—N32—C32A—O32A | −178.7 (5) | C62—N62—C62B—C62H | −175.8 (4) |
C32—N32—C32A—O32A | 1.3 (7) | C62A—N62—C62B—C62H | 1.5 (5) |
C32B—N32—C32A—C32C | 1.4 (5) | O62A—C62A—C62C—C62D | −2.5 (11) |
C32—N32—C32A—C32C | −178.6 (4) | N62—C62A—C62C—C62D | −172.2 (6) |
C32—N32—C32B—O32B | 8.1 (8) | O62A—C62A—C62C—C62H | 167.8 (6) |
C32A—N32—C32B—O32B | −171.9 (5) | N62—C62A—C62C—C62H | −1.9 (5) |
C32—N32—C32B—C32H | 178.6 (4) | C62H—C62C—C62D—C62E | 10.6 (9) |
C32A—N32—C32B—C32H | −1.4 (5) | C62A—C62C—C62D—C62E | 178.9 (6) |
O32A—C32A—C32C—C32H | 179.2 (5) | C62C—C62D—C62E—C62F | −5.5 (8) |
N32—C32A—C32C—C32H | −0.9 (6) | C62D—C62E—C62F—C62G | 2.6 (11) |
O32A—C32A—C32C—C32D | 4.3 (9) | C62E—C62F—C62G—C62H | −3.5 (10) |
N32—C32A—C32C—C32D | −175.8 (5) | C62D—C62C—C62H—C62G | −11.3 (8) |
C32H—C32C—C32D—C32E | 10.8 (7) | C62A—C62C—C62H—C62G | 178.0 (4) |
C32A—C32C—C32D—C32E | −174.4 (5) | C62D—C62C—C62H—C62B | 173.6 (5) |
C32C—C32D—C32E—C32F | −15.8 (9) | C62A—C62C—C62H—C62B | 2.9 (6) |
C32D—C32E—C32F—C32G | 11.5 (12) | C62F—C62G—C62H—C62C | 6.8 (7) |
C32E—C32F—C32G—C32H | −1.2 (10) | C62F—C62G—C62H—C62B | −179.3 (5) |
C32A—C32C—C32H—C32G | −177.9 (6) | O62B—C62B—C62H—C62C | −180.0 (5) |
C32D—C32C—C32H—C32G | −2.4 (9) | N62—C62B—C62H—C62C | −2.8 (5) |
C32A—C32C—C32H—C32B | 0.0 (6) | O62B—C62B—C62H—C62G | 6.0 (8) |
C32D—C32C—C32H—C32B | 175.5 (4) | N62—C62B—C62H—C62G | −176.8 (5) |
C32F—C32G—C32H—C32C | −2.9 (9) | N62—C62—C63—O63 | 55.4 (5) |
C32F—C32G—C32H—C32B | 179.6 (6) | C61—C62—C63—O63 | −167.8 (3) |
O32B—C32B—C32H—C32C | 169.9 (6) | N62—C62—C63—C64 | 175.5 (4) |
N32—C32B—C32H—C32C | 0.9 (6) | C61—C62—C63—C64 | −47.7 (5) |
O32B—C32B—C32H—C32G | −12.1 (10) | C64—C63—O63—C63A | 96.7 (5) |
N32—C32B—C32H—C32G | 178.9 (6) | C62—C63—O63—C63A | −142.6 (4) |
N32—C32—C33—O33 | 55.3 (5) | C63—O63—C63A—O63A | −0.8 (7) |
C31—C32—C33—O33 | −167.7 (3) | C63—O63—C63A—C63B | −172.5 (5) |
N32—C32—C33—C34 | 176.4 (4) | O63—C63—C64—O64 | −71.3 (5) |
C31—C32—C33—C34 | −46.6 (5) | C62—C63—C64—O64 | 169.9 (3) |
C34—C33—O33—C33A | 94.4 (5) | O63—C63—C64—C65 | 174.8 (4) |
C32—C33—O33—C33A | −144.4 (4) | C62—C63—C64—C65 | 56.0 (5) |
C33—O33—C33A—O33A | 4.5 (8) | C63—C64—O64—C64A | 106.0 (4) |
C33—O33—C33A—C33B | −167.6 (4) | C65—C64—O64—C64A | −140.3 (4) |
O33—C33—C34—O34 | −70.3 (5) | C64—O64—C64A—O64A | −6.9 (6) |
C32—C33—C34—O34 | 171.8 (3) | C64—O64—C64A—C64B | 168.4 (5) |
O33—C33—C34—C35 | 173.8 (4) | O64—C64—C65—O65 | 174.7 (3) |
C32—C33—C34—C35 | 55.9 (5) | C63—C64—C65—O65 | −67.9 (4) |
C35—C34—O34—C34A | −138.5 (4) | O64—C64—C65—C66 | 53.2 (5) |
C33—C34—O34—C34A | 107.4 (4) | C63—C64—C65—C66 | 170.6 (4) |
C34—O34—C34A—O34A | −11.4 (6) | O43—C61—O65—C65 | −177.7 (3) |
C34—O34—C34A—C34B | 168.2 (5) | C62—C61—O65—C65 | −63.1 (4) |
O34—C34—C35—O35 | 173.3 (3) | C66—C65—O65—C61 | −168.0 (3) |
C33—C34—C35—O35 | −68.5 (4) | C64—C65—O65—C61 | 71.6 (4) |
O34—C34—C35—C36 | 56.4 (5) | O65—C65—C66—O66 | −70.6 (5) |
C33—C34—C35—C36 | 174.5 (4) | C64—C65—C66—O66 | 47.3 (5) |
O13—C31—O35—C35 | −178.2 (3) | C65—C66—O66—C66A | −160.1 (4) |
C32—C31—O35—C35 | −61.2 (5) | C66—O66—C66A—C66B | 165.3 (4) |
C34—C35—O35—C31 | 71.7 (4) | O66—C66A—C66B—C66G | 179.0 (4) |
C36—C35—O35—C31 | −170.3 (4) | O66—C66A—C66B—C66C | −2.2 (8) |
O35—C35—C36—O36 | −72.9 (5) | C66G—C66B—C66C—C66D | 3.5 (8) |
C34—C35—C36—O36 | 43.6 (5) | C66A—C66B—C66C—C66D | −175.3 (6) |
C35—C36—O36—C36A | −159.7 (4) | C66B—C66C—C66D—C66E | −5.4 (9) |
C36—O36—C36A—C36B | 165.5 (4) | C66C—C66D—C66E—C66F | 2.5 (10) |
O36—C36A—C36B—C36G | 177.8 (4) | C66D—C66E—C66F—C66G | 2.1 (10) |
O36—C36A—C36B—C36C | 0.6 (8) | C66C—C66B—C66G—C66F | 1.1 (8) |
C36G—C36B—C36C—C36D | 1.5 (8) | C66A—C66B—C66G—C66F | 180.0 (5) |
C36A—C36B—C36C—C36D | 178.7 (6) | C66E—C66F—C66G—C66B | −4.0 (9) |
C36B—C36C—C36D—C36E | 1.8 (9) | C70—C71—C72—C73 | 68 (4) |
C36C—C36D—C36E—C36F | −6.4 (10) | C71—C72—C73—C74 | −170 (4) |
C36D—C36E—C36F—C36G | 7.7 (10) | C72—C73—C74—C75 | −148 (4) |
C36E—C36F—C36G—C36B | −4.1 (8) | C12—O12—C21—H21 | −55 |
C36C—C36B—C36G—C36F | −0.5 (8) | C21—O12—C12—H12 | −43 |
C36A—C36B—C36G—C36F | −177.9 (5) | C13—O13—C31—H31 | 59 |
O45—C41—O41—C41A | −78.7 (5) | C31—O13—C13—H13 | 14 |
C42—C41—O41—C41A | 162.9 (5) | C42—O42—C51—H51 | −57 |
O41—C41—C42—O42 | −175.5 (4) | C51—O42—C42—H42 | −41 |
O45—C41—C42—O42 | 66.1 (5) | C43—O43—C61—H61 | 56 |
O41—C41—C42—C43 | 67.8 (5) | C61—O43—C43—H43 | 19 |
O45—C41—C42—C43 | −50.7 (5) |
Q | θ | φ | sugar residue |
0.552 (5) | 175.7 (5) | 37 (8) | Rha O15 → C15 |
0.533 (6) | 177.1 (5) | 360 (12) | Rha O45 → C45 |
0.645 (6) | 1.6 (5) | 293 (37) | Gal O25 → C25 |
0.593 (5) | 0.0 (5) | 180 (23) | Gal O55 → C55 |
0.619 (5) | 15.4 (5) | 295.6 (17) | GlcN O35 → C35 |
0.621 (5) | 14.4 (5) | 296.1 (17) | GlcN O65 → C65 |