Supporting information
Crystallographic Information File (CIF) |
CCDC reference: 1222751
Data collection: MAR Image-Plate System; cell refinement: HKL program system (Otwinoski, Minor, 1996); data reduction: HKL program system (Otwinoski, Minor, 1996); program(s) used to solve structure: AMoRe (Navaza, 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1996); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
C75H155.75Cl2N9O64.62 | F(000) = 9758 |
Mr = 2288.74 | Dx = 1.239 Mg m−3 |
MonoclinicP21 | X-rays radiation, λ = 0.92700 Å |
a = 20.48 (10) Å | Cell parameters from 27415 reflections |
b = 43.9 (2) Å | θ = 1–29° |
c = 27.75 (14) Å | µ = 0.15 mm−1 |
β = 100.5 (1)° | T = 100 K |
V = 245E2 (2) Å3 | Plates, colourless |
Z = 8 | 0.2 × 0.2 × 0.05 mm |
Mar Image-plate System diffractometer | Rint = 0.051 |
Radiation source: synchrotron | θmax = 29.0°, θmin = 1.0° |
Mirrors monochromator | h = 0→21 |
103021 measured reflections | k = 0→45 |
27387 independent reflections | l = −26→26 |
24618 reflections with I > 2σ(I) |
Refinement on F2 | H atoms treated by a mixture of independent and constrained refinement |
Least-squares matrix: conjugant-gradient solution for LS normal equation | Calculated w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.113 | (Δ/σ)max = 0.167 |
wR(F2) = 0.305 | Δρmax = 1.08 e Å−3 |
S = 1.55 | Δρmin = −0.92 e Å−3 |
27387 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
5545 parameters | Absolute structure parameter: 10 (10) |
7307 restraints |
C75H155.75Cl2N9O64.62 | V = 245E2 (2) Å3 |
Mr = 2288.74 | Z = 8 |
MonoclinicP21 | X-rays radiation, λ = 0.92700 Å |
a = 20.48 (10) Å | µ = 0.15 mm−1 |
b = 43.9 (2) Å | T = 100 K |
c = 27.75 (14) Å | 0.2 × 0.2 × 0.05 mm |
β = 100.5 (1)° |
Mar Image-plate System diffractometer | 24618 reflections with I > 2σ(I) |
103021 measured reflections | Rint = 0.051 |
27387 independent reflections | θmax = 29.0° |
R[F2 > 2σ(F2)] = 0.113 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.305 | (Δ/σ)max = 0.167 |
S = 1.55 | Δρmax = 1.08 e Å−3 |
27387 reflections | Δρmin = −0.92 e Å−3 |
5545 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
7307 restraints | Absolute structure parameter: 10 (10) |
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) | |
C101 | −0.1569 (5) | −0.0567 (2) | 0.2944 (3) | 0.048 | |
C102 | −0.0959 (5) | −0.06324 (17) | 0.2822 (3) | 0.045 | |
C103 | −0.0391 (5) | −0.05256 (19) | 0.3100 (3) | 0.044 | |
H103 | 0.0028 | −0.0573 | 0.3019 | 0.052* | |
C104 | −0.0432 (5) | −0.03455 (19) | 0.3507 (3) | 0.041 | |
H104 | −0.0037 | −0.0278 | 0.3714 | 0.049* | |
C105 | −0.1035 (5) | −0.02663 (18) | 0.3607 (3) | 0.043 | |
C106 | −0.1605 (5) | −0.0392 (2) | 0.3340 (4) | 0.047 | |
H106 | −0.2022 | −0.0357 | 0.3434 | 0.056* | |
C107 | −0.1217 (4) | −0.0824 (2) | 0.1550 (4) | 0.045 | |
C108 | −0.1390 (4) | −0.0682 (2) | 0.1106 (4) | 0.045 | |
C109 | −0.1434 (4) | −0.0371 (2) | 0.1069 (4) | 0.043 | |
H109 | −0.1563 | −0.0276 | 0.0758 | 0.052* | |
C110 | −0.1291 (4) | −0.0199 (2) | 0.1484 (4) | 0.042 | |
C111 | −0.1128 (5) | −0.0332 (2) | 0.1930 (3) | 0.044 | |
H111 | −0.1043 | −0.0211 | 0.2218 | 0.053* | |
C112 | −0.1086 (4) | −0.0645 (2) | 0.1964 (4) | 0.046 | |
C113 | −0.1465 (6) | −0.0615 (2) | −0.0062 (4) | 0.051 | |
C114 | −0.1794 (6) | −0.04663 (19) | −0.0469 (4) | 0.054 | |
H114 | −0.1554 | −0.0381 | −0.0699 | 0.065* | |
C115 | −0.2473 (6) | −0.0443 (2) | −0.0542 (4) | 0.058 | |
C116 | −0.2833 (7) | −0.0573 (2) | −0.0221 (4) | 0.062 | |
H116 | −0.3304 | −0.0560 | −0.0282 | 0.075* | |
C117 | −0.2498 (6) | −0.0722 (2) | 0.0189 (4) | 0.057 | |
H117 | −0.2738 | −0.0816 | 0.0412 | 0.069* | |
C118 | −0.1821 (6) | −0.07340 (19) | 0.0273 (4) | 0.051 | |
C119 | −0.2803 (7) | −0.0254 (3) | −0.0972 (4) | 0.065 | |
H119 | −0.2489 | −0.0230 | −0.1206 | 0.078* | |
C120 | −0.2989 (6) | 0.0069 (3) | −0.0801 (5) | 0.065 | |
H120 | −0.3109 | 0.0192 | −0.1108 | 0.077* | |
C121 | −0.2386 (6) | 0.02240 (19) | −0.0506 (4) | 0.054 | |
C122 | −0.1858 (5) | 0.0510 (2) | 0.0198 (4) | 0.050 | |
H122 | −0.1569 | 0.0566 | −0.0042 | 0.060* | |
C123 | −0.1423 (5) | 0.03661 (19) | 0.0634 (3) | 0.046 | |
C124 | −0.1301 (5) | 0.0151 (2) | 0.1437 (4) | 0.043 | |
H124 | −0.0837 | 0.0227 | 0.1452 | 0.052* | |
C125 | −0.1571 (5) | 0.02752 (18) | 0.1873 (3) | 0.044 | |
C126 | −0.1236 (5) | 0.0467 (2) | 0.2681 (3) | 0.045 | |
H126 | −0.1574 | 0.0317 | 0.2752 | 0.053* | |
C127 | −0.0588 (5) | 0.04157 (17) | 0.3052 (3) | 0.041 | |
C128 | −0.1177 (5) | 0.0284 (2) | 0.3726 (3) | 0.043 | |
H128 | −0.1574 | 0.0273 | 0.3457 | 0.052* | |
C129 | −0.1113 (5) | −0.0024 (2) | 0.3987 (3) | 0.043 | |
H129 | −0.1512 | −0.0066 | 0.4137 | 0.051* | |
C130 | −0.1452 (5) | 0.0785 (2) | 0.2808 (3) | 0.052 | |
C131 | −0.1076 (6) | 0.1038 (2) | 0.2755 (3) | 0.061 | |
H131 | −0.0705 | 0.1019 | 0.2596 | 0.073* | |
C132 | −0.1221 (7) | 0.1315 (3) | 0.2925 (4) | 0.073 | |
H132 | −0.0954 | 0.1486 | 0.2881 | 0.087* | |
C133 | −0.1748 (7) | 0.1350 (3) | 0.3160 (4) | 0.077 | |
C134 | −0.2157 (6) | 0.1098 (3) | 0.3214 (3) | 0.068 | |
C135 | −0.2017 (6) | 0.0820 (3) | 0.3015 (3) | 0.058 | |
H135 | −0.2310 | 0.0653 | 0.3020 | 0.069* | |
C136 | −0.2723 (6) | 0.1123 (2) | 0.3474 (5) | 0.079 | |
C137 | −0.3303 (7) | 0.1249 (3) | 0.3229 (5) | 0.097 | |
C138 | −0.3859 (8) | 0.1271 (4) | 0.3444 (6) | 0.103 | |
H138 | −0.4254 | 0.1361 | 0.3270 | 0.124* | |
C139 | −0.3839 (7) | 0.1162 (3) | 0.3908 (6) | 0.101 | |
C140 | −0.3258 (7) | 0.1035 (4) | 0.4169 (6) | 0.085 | |
H140 | −0.3247 | 0.0956 | 0.4490 | 0.102* | |
C141 | −0.2699 (6) | 0.1024 (2) | 0.3957 (5) | 0.071 | |
C142 | −0.2049 (6) | 0.0910 (3) | 0.4240 (4) | 0.059 | |
H142 | −0.1697 | 0.1053 | 0.4174 | 0.071* | |
C143 | −0.1265 (5) | 0.0558 (2) | 0.4038 (3) | 0.046 | |
C144 | −0.1765 (6) | −0.1298 (2) | 0.1478 (4) | 0.057 | |
H144 | −0.2124 | −0.1168 | 0.1289 | 0.069* | |
C145 | −0.2556 (8) | −0.1526 (3) | 0.1859 (6) | 0.080 | |
C146 | −0.2539 (8) | −0.1816 (3) | 0.1553 (6) | 0.084 | |
H146 | −0.2223 | −0.1964 | 0.1745 | 0.101* | |
C147 | −0.2315 (7) | −0.1749 (3) | 0.1076 (5) | 0.075 | |
H147 | −0.2654 | −0.1619 | 0.0867 | 0.089* | |
C148 | −0.1671 (6) | −0.1579 (2) | 0.1195 (4) | 0.058 | |
H148 | −0.1331 | −0.1712 | 0.1399 | 0.070* | |
C149 | −0.2678 (9) | −0.1591 (4) | 0.2360 (7) | 0.092 | |
H14A | −0.2627 | −0.1398 | 0.2547 | 0.110* | |
H14B | −0.3147 | −0.1655 | 0.2331 | 0.110* | |
C150 | −0.4145 (8) | 0.0191 (3) | −0.0825 (8) | 0.108 | |
C151 | −0.4688 (10) | 0.0194 (6) | −0.0533 (10) | 0.141 | |
H151 | −0.4637 | −0.0004 | −0.0353 | 0.169* | |
C152 | −0.4658 (13) | 0.0429 (7) | −0.0137 (12) | 0.163 | |
H15A | −0.5059 | 0.0398 | 0.0010 | 0.195* | |
H15B | −0.4273 | 0.0376 | 0.0119 | 0.195* | |
C153 | −0.4614 (17) | 0.0747 (8) | −0.0221 (15) | 0.188 | |
H153 | −0.4907 | 0.0807 | −0.0536 | 0.226* | |
C154 | −0.4834 (19) | 0.0908 (10) | 0.0222 (17) | 0.221 | |
H15C | −0.4510 | 0.0865 | 0.0521 | 0.332* | |
H15D | −0.5271 | 0.0832 | 0.0261 | 0.332* | |
H15E | −0.4858 | 0.1128 | 0.0164 | 0.332* | |
C155 | −0.3962 (17) | 0.0874 (10) | −0.0188 (17) | 0.211 | |
H15F | −0.3976 | 0.1092 | −0.0114 | 0.317* | |
H15G | −0.3810 | 0.0846 | −0.0500 | 0.317* | |
H15H | −0.3654 | 0.0772 | 0.0074 | 0.317* | |
C156 | −0.5379 (15) | −0.0147 (9) | −0.1104 (14) | 0.186 | |
H15I | −0.4935 | −0.0215 | −0.1142 | 0.280* | |
H15J | −0.5667 | −0.0135 | −0.1427 | 0.280* | |
H15K | −0.5567 | −0.0293 | −0.0899 | 0.280* | |
C157 | −0.2136 (7) | 0.0802 (3) | 0.0367 (4) | 0.068 | |
H15L | −0.2540 | 0.0755 | 0.0503 | 0.081* | |
H15M | −0.1805 | 0.0893 | 0.0633 | 0.081* | |
C158 | −0.2309 (6) | 0.1029 (3) | −0.0040 (5) | 0.087 | |
C159 | −0.0412 (5) | −0.0236 (2) | 0.4680 (3) | 0.046 | |
H159 | −0.0354 | −0.0420 | 0.4480 | 0.056* | |
C160 | −0.1042 (6) | −0.0069 (2) | 0.5280 (4) | 0.054 | |
H160 | −0.1152 | 0.0129 | 0.5108 | 0.065* | |
C161 | −0.0396 (6) | −0.0034 (2) | 0.5659 (4) | 0.051 | |
C162 | 0.0166 (6) | 0.0066 (2) | 0.5408 (4) | 0.051 | |
C163 | 0.0242 (5) | −0.0176 (2) | 0.5019 (3) | 0.047 | |
H16A | 0.0573 | −0.0105 | 0.4825 | 0.056* | |
H16B | 0.0408 | −0.0368 | 0.5185 | 0.056* | |
C164 | −0.1621 (6) | −0.0174 (3) | 0.5481 (4) | 0.067 | |
H16C | −0.1733 | −0.0022 | 0.5711 | 0.101* | |
H16D | −0.1515 | −0.0368 | 0.5652 | 0.101* | |
H16E | −0.2000 | −0.0202 | 0.5213 | 0.101* | |
C165 | 0.0087 (6) | 0.0383 (2) | 0.5219 (4) | 0.056 | |
H16F | −0.0332 | 0.0401 | 0.4986 | 0.084* | |
H16G | 0.0457 | 0.0433 | 0.5053 | 0.084* | |
H16H | 0.0086 | 0.0524 | 0.5493 | 0.084* | |
C166 | −0.2026 (5) | 0.0911 (3) | 0.4796 (4) | 0.060 | |
Cl11 | −0.22699 (17) | −0.07210 (8) | 0.26001 (14) | 0.080 | |
Cl12 | −0.06185 (15) | −0.06397 (6) | 0.00664 (11) | 0.062 | |
N101 | −0.3568 (5) | 0.0077 (2) | −0.0573 (4) | 0.075 | |
H101 | −0.3547 | 0.0008 | −0.0272 | 0.090* | |
N102 | −0.2393 (5) | 0.03188 (19) | −0.0057 (3) | 0.052 | |
H102 | −0.2723 | 0.0267 | 0.0090 | 0.062* | |
N103 | −0.1712 (4) | 0.02559 (16) | 0.0989 (3) | 0.043 | |
H10A | −0.2148 | 0.0247 | 0.0952 | 0.052* | |
N104 | −0.1118 (4) | 0.04113 (16) | 0.2207 (3) | 0.040 | |
H10B | −0.0738 | 0.0468 | 0.2130 | 0.048* | |
N105 | −0.0596 (4) | 0.03337 (16) | 0.3501 (3) | 0.041 | |
H105 | −0.0207 | 0.0305 | 0.3690 | 0.049* | |
N106 | −0.1892 (5) | 0.06148 (19) | 0.4067 (3) | 0.053 | |
H10C | −0.2203 | 0.0476 | 0.3982 | 0.063* | |
N107 | −0.5332 (9) | 0.0168 (6) | −0.0862 (10) | 0.158 | |
H10D | −0.5372 | 0.0317 | −0.1098 | 0.190* | |
H10E | −0.5669 | 0.0192 | −0.0687 | 0.190* | |
N108 | −0.2339 (8) | 0.0956 (3) | −0.0481 (4) | 0.113 | |
H10F | −0.2426 | 0.1096 | −0.0711 | 0.136* | |
H10G | −0.2273 | 0.0766 | −0.0560 | 0.136* | |
N109 | 0.0787 (5) | 0.0059 (2) | 0.5780 (3) | 0.058 | |
H10H | 0.0822 | −0.0123 | 0.5938 | 0.087* | |
H10I | 0.0776 | 0.0211 | 0.6002 | 0.087* | |
H10J | 0.1142 | 0.0086 | 0.5630 | 0.087* | |
O101 | −0.0916 (4) | −0.07980 (14) | 0.2402 (2) | 0.049 | |
O102 | −0.1168 (4) | −0.11380 (14) | 0.1578 (2) | 0.049 | |
O103 | −0.1496 (4) | −0.08750 (14) | 0.0700 (2) | 0.053 | |
O104 | −0.3400 (5) | −0.0388 (2) | −0.1223 (4) | 0.089 | |
H10K | −0.3465 | −0.0554 | −0.1089 | 0.133* | |
O105 | −0.1904 (4) | 0.02484 (17) | −0.0712 (3) | 0.062 | |
O106 | −0.0820 (4) | 0.03668 (16) | 0.0649 (3) | 0.052 | |
O107 | −0.2148 (4) | 0.02432 (16) | 0.1912 (3) | 0.056 | |
O108 | −0.0063 (3) | 0.04657 (15) | 0.2907 (2) | 0.048 | |
O109 | −0.0540 (3) | 0.00155 (14) | 0.4356 (2) | 0.045 | |
O110 | −0.1887 (7) | 0.1619 (2) | 0.3346 (4) | 0.098 | |
H110 | −0.1606 | 0.1749 | 0.3295 | 0.147* | |
O111 | −0.3338 (6) | 0.1351 (3) | 0.2761 (4) | 0.117 | |
H11A | −0.3720 | 0.1420 | 0.2656 | 0.175* | |
O112 | −0.4381 (6) | 0.1172 (4) | 0.4130 (5) | 0.128 | |
H112 | −0.4702 | 0.1249 | 0.3939 | 0.191* | |
O113 | −0.0808 (4) | 0.07142 (16) | 0.4222 (3) | 0.055 | |
O114 | −0.1921 (4) | −0.13790 (17) | 0.1921 (3) | 0.065 | |
O115 | −0.3171 (6) | −0.1948 (3) | 0.1449 (6) | 0.114 | |
H115 | −0.3298 | −0.1958 | 0.1144 | 0.170* | |
O116 | −0.2246 (5) | −0.2026 (2) | 0.0831 (4) | 0.086 | |
H11B | −0.2127 | −0.1990 | 0.0563 | 0.129* | |
O117 | −0.1461 (4) | −0.15131 (15) | 0.0739 (3) | 0.061 | |
H11C | −0.1423 | −0.1324 | 0.0710 | 0.092* | |
O118 | −0.2282 (6) | −0.1810 (3) | 0.2638 (5) | 0.107 | |
H118 | −0.1881 | −0.1763 | 0.2661 | 0.160* | |
O119 | −0.4218 (7) | 0.0282 (3) | −0.1245 (5) | 0.130 | |
O120 | −0.2402 (7) | 0.1298 (2) | 0.0073 (4) | 0.108 | |
O121 | −0.0927 (4) | −0.02936 (15) | 0.4931 (2) | 0.049 | |
O122 | −0.0494 (4) | 0.01808 (16) | 0.6015 (3) | 0.060 | |
H12A | −0.0144 | 0.0198 | 0.6225 | 0.089* | |
O123 | −0.0198 (4) | −0.03056 (15) | 0.5894 (3) | 0.053 | |
H123 | −0.0498 | −0.0368 | 0.6039 | 0.079* | |
O124 | −0.1965 (5) | 0.11688 (18) | 0.4989 (3) | 0.078 | |
O125 | −0.2071 (4) | 0.06684 (17) | 0.5018 (3) | 0.066 | |
C201 | 0.1517 (5) | −0.0435 (2) | 0.1495 (3) | 0.046 | |
C202 | 0.0892 (5) | −0.05260 (18) | 0.1569 (3) | 0.045 | |
C203 | 0.0352 (5) | −0.04049 (19) | 0.1299 (3) | 0.041 | |
H203 | −0.0074 | −0.0470 | 0.1346 | 0.049* | |
C204 | 0.0398 (5) | −0.0183 (2) | 0.0946 (3) | 0.044 | |
H204 | 0.0011 | −0.0104 | 0.0745 | 0.052* | |
C205 | 0.1011 (5) | −0.00844 (19) | 0.0897 (3) | 0.043 | |
C206 | 0.1572 (5) | −0.0219 (2) | 0.1151 (4) | 0.047 | |
H206 | 0.1997 | −0.0163 | 0.1089 | 0.056* | |
C207 | 0.1179 (4) | −0.0862 (2) | 0.2756 (4) | 0.048 | |
C208 | 0.1392 (4) | −0.0778 (2) | 0.3235 (4) | 0.046 | |
C209 | 0.1427 (4) | −0.0472 (2) | 0.3359 (4) | 0.045 | |
H209 | 0.1579 | −0.0413 | 0.3690 | 0.055* | |
C210 | 0.1248 (4) | −0.0257 (2) | 0.3014 (4) | 0.044 | |
C211 | 0.1042 (5) | −0.0336 (2) | 0.2537 (3) | 0.045 | |
H211 | 0.0917 | −0.0183 | 0.2296 | 0.054* | |
C212 | 0.1017 (4) | −0.0640 (2) | 0.2408 (4) | 0.047 | |
C213 | 0.1509 (5) | −0.08365 (19) | 0.4373 (3) | 0.046 | |
C214 | 0.1819 (5) | −0.07276 (18) | 0.4814 (4) | 0.049 | |
H214 | 0.1567 | −0.0661 | 0.5050 | 0.059* | |
C215 | 0.2503 (6) | −0.07148 (19) | 0.4915 (4) | 0.055 | |
C216 | 0.2876 (6) | −0.0817 (2) | 0.4585 (4) | 0.060 | |
H216 | 0.3347 | −0.0816 | 0.4667 | 0.072* | |
C217 | 0.2560 (6) | −0.0922 (2) | 0.4130 (4) | 0.059 | |
H217 | 0.2809 | −0.0991 | 0.3894 | 0.071* | |
C218 | 0.1879 (5) | −0.09239 (18) | 0.4027 (4) | 0.052 | |
C219 | 0.2826 (6) | −0.0574 (3) | 0.5400 (4) | 0.060 | |
H219 | 0.2521 | −0.0593 | 0.5642 | 0.072* | |
C220 | 0.2991 (6) | −0.0232 (3) | 0.5332 (5) | 0.062 | |
H220 | 0.3122 | −0.0150 | 0.5672 | 0.074* | |
C221 | 0.2380 (6) | −0.0053 (2) | 0.5104 (4) | 0.056 | |
C222 | 0.1869 (6) | 0.0301 (2) | 0.4492 (4) | 0.058 | |
H222 | 0.1596 | 0.0340 | 0.4749 | 0.069* | |
C223 | 0.1406 (6) | 0.02072 (19) | 0.4023 (4) | 0.051 | |
C224 | 0.1263 (5) | 0.0079 (2) | 0.3167 (3) | 0.043 | |
H224 | 0.0800 | 0.0148 | 0.3172 | 0.051* | |
C225 | 0.1534 (5) | 0.02560 (18) | 0.2775 (3) | 0.043 | |
C226 | 0.1206 (5) | 0.0525 (2) | 0.2019 (3) | 0.042 | |
H226 | 0.1541 | 0.0389 | 0.1908 | 0.050* | |
C227 | 0.0566 (5) | 0.05105 (16) | 0.1637 (3) | 0.038 | |
C228 | 0.1170 (5) | 0.0470 (2) | 0.0938 (3) | 0.040 | |
H228 | 0.1559 | 0.0427 | 0.1204 | 0.048* | |
C229 | 0.1099 (5) | 0.01968 (19) | 0.0591 (3) | 0.040 | |
H229 | 0.1497 | 0.0176 | 0.0432 | 0.048* | |
C230 | 0.1443 (5) | 0.0852 (2) | 0.1996 (3) | 0.042 | |
C231 | 0.1061 (5) | 0.1088 (2) | 0.2118 (3) | 0.044 | |
H231 | 0.0677 | 0.1046 | 0.2254 | 0.052* | |
C232 | 0.1231 (5) | 0.1384 (2) | 0.2046 (3) | 0.044 | |
H232 | 0.0973 | 0.1546 | 0.2139 | 0.053* | |
C233 | 0.1785 (5) | 0.1446 (2) | 0.1836 (3) | 0.047 | |
C234 | 0.2185 (5) | 0.1208 (2) | 0.1717 (3) | 0.047 | |
C235 | 0.2019 (5) | 0.0915 (2) | 0.1821 (3) | 0.044 | |
H235 | 0.2306 | 0.0753 | 0.1772 | 0.053* | |
C236 | 0.2775 (5) | 0.12654 (19) | 0.1489 (4) | 0.054 | |
C237 | 0.3365 (5) | 0.1351 (2) | 0.1778 (4) | 0.061 | |
C238 | 0.3932 (6) | 0.1392 (2) | 0.1576 (5) | 0.066 | |
H238 | 0.4337 | 0.1451 | 0.1780 | 0.079* | |
C239 | 0.3910 (6) | 0.1349 (2) | 0.1091 (5) | 0.065 | |
C240 | 0.3316 (5) | 0.1266 (3) | 0.0786 (5) | 0.059 | |
H240 | 0.3300 | 0.1235 | 0.0445 | 0.071* | |
C241 | 0.2751 (5) | 0.12298 (18) | 0.0988 (4) | 0.051 | |
C242 | 0.2102 (5) | 0.1154 (2) | 0.0656 (4) | 0.048 | |
H242 | 0.1756 | 0.1282 | 0.0771 | 0.058* | |
C243 | 0.1292 (5) | 0.0774 (2) | 0.0722 (3) | 0.042 | |
C244 | 0.0529 (6) | −0.1294 (2) | 0.2480 (4) | 0.052 | |
H244 | 0.0245 | −0.1163 | 0.2232 | 0.062* | |
C245 | −0.0401 (7) | −0.1460 (2) | 0.2797 (5) | 0.062 | |
H245 | −0.0685 | −0.1335 | 0.2539 | 0.075* | |
C246 | −0.0341 (6) | −0.1775 (2) | 0.2594 (4) | 0.056 | |
H246 | −0.0062 | −0.1901 | 0.2853 | 0.067* | |
C247 | −0.0012 (6) | −0.1768 (2) | 0.2158 (4) | 0.054 | |
H247 | −0.0309 | −0.1664 | 0.1881 | 0.065* | |
C248 | 0.0635 (6) | −0.1601 (2) | 0.2272 (4) | 0.052 | |
H248 | 0.0950 | −0.1720 | 0.2519 | 0.063* | |
C249 | −0.0683 (7) | −0.1442 (3) | 0.3254 (5) | 0.070 | |
H24A | −0.0670 | −0.1227 | 0.3365 | 0.084* | |
H24B | −0.1155 | −0.1505 | 0.3179 | 0.084* | |
C250 | 0.4136 (8) | −0.0102 (3) | 0.5404 (10) | 0.119 | |
C251 | 0.4727 (9) | −0.0058 (6) | 0.5156 (13) | 0.147 | |
H251 | 0.4627 | −0.0127 | 0.4807 | 0.177* | |
C252 | 0.4929 (12) | 0.0282 (7) | 0.5195 (14) | 0.168 | |
H25A | 0.4981 | 0.0347 | 0.5542 | 0.201* | |
H25B | 0.5365 | 0.0306 | 0.5093 | 0.201* | |
C253 | 0.4450 (16) | 0.0479 (8) | 0.4897 (16) | 0.190 | |
H253 | 0.3983 | 0.0442 | 0.4941 | 0.228* | |
C254 | 0.454 (2) | 0.0458 (9) | 0.4353 (15) | 0.219 | |
H25C | 0.4918 | 0.0326 | 0.4330 | 0.329* | |
H25D | 0.4620 | 0.0661 | 0.4232 | 0.329* | |
H25E | 0.4136 | 0.0372 | 0.4154 | 0.329* | |
C255 | 0.4662 (18) | 0.0791 (8) | 0.4994 (16) | 0.213 | |
H25F | 0.4672 | 0.0837 | 0.5341 | 0.320* | |
H25G | 0.4351 | 0.0928 | 0.4790 | 0.320* | |
H25H | 0.5107 | 0.0818 | 0.4918 | 0.320* | |
C256 | 0.5191 (14) | −0.0581 (8) | 0.5390 (17) | 0.189 | |
H25I | 0.5629 | −0.0678 | 0.5447 | 0.283* | |
H25J | 0.4958 | −0.0629 | 0.5058 | 0.283* | |
H25K | 0.4933 | −0.0656 | 0.5629 | 0.283* | |
C257 | 0.2205 (8) | 0.0594 (3) | 0.4396 (5) | 0.077 | |
H25L | 0.2529 | 0.0551 | 0.4180 | 0.092* | |
H25M | 0.1867 | 0.0735 | 0.4219 | 0.092* | |
C258 | 0.2556 (6) | 0.0746 (3) | 0.4847 (6) | 0.095 | |
C259 | 0.0406 (5) | 0.0076 (2) | −0.0181 (4) | 0.048 | |
H259 | 0.0385 | −0.0139 | −0.0065 | 0.058* | |
C260 | 0.0967 (6) | 0.0387 (3) | −0.0683 (4) | 0.055 | |
H260 | 0.1059 | 0.0550 | −0.0429 | 0.066* | |
C261 | 0.0307 (6) | 0.0452 (2) | −0.1018 (4) | 0.056 | |
C262 | −0.0261 (6) | 0.0468 (2) | −0.0734 (4) | 0.056 | |
C263 | −0.0268 (6) | 0.0161 (2) | −0.0462 (4) | 0.051 | |
H26A | −0.0585 | 0.0174 | −0.0233 | 0.061* | |
H26B | −0.0424 | −0.0001 | −0.0704 | 0.061* | |
C264 | 0.1536 (7) | 0.0364 (3) | −0.0943 (5) | 0.071 | |
H26C | 0.1584 | 0.0556 | −0.1113 | 0.106* | |
H26D | 0.1457 | 0.0198 | −0.1181 | 0.106* | |
H26E | 0.1942 | 0.0323 | −0.0705 | 0.106* | |
C265 | −0.0232 (6) | 0.0741 (2) | −0.0411 (4) | 0.060 | |
H26F | 0.0196 | 0.0746 | −0.0185 | 0.090* | |
H26G | −0.0593 | 0.0732 | −0.0223 | 0.090* | |
H26H | −0.0279 | 0.0926 | −0.0613 | 0.090* | |
C266 | 0.2092 (4) | 0.1244 (2) | 0.0128 (4) | 0.054 | |
Cl21 | 0.22090 (16) | −0.06031 (8) | 0.18284 (13) | 0.075 | |
Cl22 | 0.06605 (13) | −0.08523 (6) | 0.42249 (10) | 0.056 | |
N201 | 0.3561 (5) | −0.0188 (3) | 0.5106 (5) | 0.086 | |
H201 | 0.3539 | −0.0215 | 0.4789 | 0.103* | |
N202 | 0.2369 (4) | 0.0076 (2) | 0.4679 (3) | 0.058 | |
H202 | 0.2669 | 0.0026 | 0.4503 | 0.070* | |
N203 | 0.1671 (4) | 0.01360 (17) | 0.3640 (3) | 0.045 | |
H20A | 0.2106 | 0.0123 | 0.3674 | 0.054* | |
N204 | 0.1079 (4) | 0.04129 (15) | 0.2468 (3) | 0.039 | |
H20B | 0.0689 | 0.0447 | 0.2548 | 0.047* | |
N205 | 0.0584 (4) | 0.04901 (16) | 0.1169 (3) | 0.040 | |
H205 | 0.0198 | 0.0489 | 0.0970 | 0.048* | |
N206 | 0.1913 (4) | 0.08489 (18) | 0.0707 (3) | 0.049 | |
H20C | 0.2215 | 0.0705 | 0.0729 | 0.059* | |
N207 | 0.5276 (8) | −0.0235 (6) | 0.5443 (11) | 0.165 | |
H20D | 0.5313 | −0.0185 | 0.5769 | 0.198* | |
H20E | 0.5667 | −0.0180 | 0.5347 | 0.198* | |
N208 | 0.2669 (10) | 0.1032 (4) | 0.4806 (6) | 0.136 | |
H20F | 0.2853 | 0.1138 | 0.5065 | 0.164* | |
H20G | 0.2562 | 0.1123 | 0.4520 | 0.164* | |
N209 | −0.0895 (5) | 0.0485 (3) | −0.1092 (4) | 0.070 | |
H20H | −0.1239 | 0.0440 | −0.0937 | 0.104* | |
H20I | −0.0886 | 0.0348 | −0.1337 | 0.104* | |
H20J | −0.0948 | 0.0676 | −0.1219 | 0.104* | |
O201 | 0.0824 (4) | −0.07337 (14) | 0.1929 (2) | 0.049 | |
O202 | 0.1165 (4) | −0.11655 (15) | 0.2630 (3) | 0.051 | |
O203 | 0.1568 (4) | −0.10125 (14) | 0.3566 (3) | 0.052 | |
O204 | 0.3432 (4) | −0.0726 (2) | 0.5581 (3) | 0.076 | |
H20K | 0.3612 | −0.0646 | 0.5848 | 0.113* | |
O205 | 0.1930 (4) | −0.00416 (18) | 0.5336 (3) | 0.068 | |
O206 | 0.0801 (4) | 0.02052 (18) | 0.4015 (3) | 0.059 | |
O207 | 0.2117 (4) | 0.02458 (18) | 0.2745 (3) | 0.057 | |
O208 | 0.0034 (3) | 0.05303 (14) | 0.1785 (2) | 0.043 | |
O209 | 0.0527 (3) | 0.02704 (13) | 0.0241 (2) | 0.041 | |
O210 | 0.1954 (4) | 0.17345 (16) | 0.1743 (3) | 0.061 | |
H210 | 0.1675 | 0.1856 | 0.1823 | 0.091* | |
O211 | 0.3382 (4) | 0.1392 (2) | 0.2269 (3) | 0.076 | |
H21A | 0.3764 | 0.1447 | 0.2403 | 0.115* | |
O212 | 0.4463 (4) | 0.1383 (2) | 0.0882 (4) | 0.082 | |
H212 | 0.4787 | 0.1434 | 0.1098 | 0.123* | |
O213 | 0.0842 (3) | 0.09484 (15) | 0.0578 (3) | 0.052 | |
O214 | 0.0251 (4) | −0.13266 (14) | 0.2897 (3) | 0.053 | |
O215 | −0.0958 (4) | −0.19134 (17) | 0.2469 (3) | 0.067 | |
H215 | −0.1233 | −0.1788 | 0.2320 | 0.101* | |
O216 | 0.0090 (5) | −0.20711 (16) | 0.2028 (3) | 0.068 | |
H21B | 0.0280 | −0.2074 | 0.1784 | 0.102* | |
O217 | 0.0907 (4) | −0.15706 (16) | 0.1835 (3) | 0.061 | |
H21C | 0.0964 | −0.1744 | 0.1722 | 0.091* | |
O218 | −0.0346 (5) | −0.16239 (19) | 0.3637 (3) | 0.079 | |
H218 | 0.0061 | −0.1628 | 0.3624 | 0.119* | |
O219 | 0.4198 (7) | −0.0058 (4) | 0.5843 (7) | 0.142 | |
O220 | 0.2699 (6) | 0.0612 (3) | 0.5242 (4) | 0.102 | |
O221 | 0.0908 (4) | 0.00970 (16) | −0.0445 (3) | 0.053 | |
O222 | 0.0340 (4) | 0.07248 (19) | −0.1280 (3) | 0.070 | |
H22A | 0.0403 | 0.0872 | −0.1083 | 0.106* | |
O223 | 0.0164 (4) | 0.02364 (17) | −0.1388 (3) | 0.066 | |
H223 | 0.0472 | 0.0232 | −0.1550 | 0.099* | |
O224 | 0.2108 (4) | 0.10358 (19) | −0.0174 (3) | 0.067 | |
O225 | 0.2062 (4) | 0.15209 (18) | 0.0040 (3) | 0.068 | |
C301 | 0.1459 (6) | −0.1444 (2) | −0.1677 (4) | 0.056 | |
C302 | 0.0840 (6) | −0.13775 (18) | −0.1948 (4) | 0.053 | |
C303 | 0.0287 (6) | −0.1481 (2) | −0.1800 (4) | 0.050 | |
H303 | −0.0139 | −0.1433 | −0.1983 | 0.061* | |
C304 | 0.0341 (6) | −0.1660 (2) | −0.1381 (3) | 0.052 | |
H304 | −0.0047 | −0.1728 | −0.1270 | 0.062* | |
C305 | 0.0950 (6) | −0.17362 (19) | −0.1133 (3) | 0.051 | |
C306 | 0.1511 (6) | −0.1617 (2) | −0.1259 (4) | 0.057 | |
H306 | 0.1933 | −0.1653 | −0.1061 | 0.069* | |
C307 | 0.1090 (4) | −0.1180 (2) | −0.3140 (4) | 0.051 | |
C308 | 0.1270 (4) | −0.1323 (2) | −0.3537 (4) | 0.052 | |
C309 | 0.1311 (5) | −0.1633 (2) | −0.3564 (3) | 0.051 | |
H309 | 0.1448 | −0.1726 | −0.3838 | 0.062* | |
C310 | 0.1156 (4) | −0.1806 (2) | −0.3198 (4) | 0.051 | |
C311 | 0.0979 (5) | −0.1675 (2) | −0.2803 (4) | 0.052 | |
H311 | 0.0872 | −0.1799 | −0.2547 | 0.062* | |
C312 | 0.0952 (4) | −0.1360 (2) | −0.2765 (4) | 0.052 | |
C313 | 0.1322 (6) | −0.1383 (2) | −0.4681 (4) | 0.057 | |
C314 | 0.1623 (7) | −0.1532 (2) | −0.5012 (4) | 0.063 | |
H314 | 0.1368 | −0.1614 | −0.5303 | 0.075* | |
C315 | 0.2309 (7) | −0.1561 (2) | −0.4915 (5) | 0.070 | |
C316 | 0.2681 (7) | −0.1430 (3) | −0.4503 (5) | 0.073 | |
H316 | 0.3152 | −0.1440 | −0.4452 | 0.088* | |
C317 | 0.2374 (7) | −0.1286 (3) | −0.4165 (5) | 0.066 | |
H317 | 0.2626 | −0.1201 | −0.3874 | 0.080* | |
C318 | 0.1693 (6) | −0.1267 (2) | −0.4258 (4) | 0.057 | |
C319 | 0.2620 (8) | −0.1753 (3) | −0.5271 (6) | 0.081 | |
H319 | 0.2306 | −0.1771 | −0.5591 | 0.097* | |
C320 | 0.2797 (8) | −0.2077 (3) | −0.5049 (5) | 0.081 | |
H320 | 0.2912 | −0.2201 | −0.5324 | 0.098* | |
C321 | 0.2201 (8) | −0.2229 (2) | −0.4914 (5) | 0.074 | |
C322 | 0.1709 (8) | −0.2519 (3) | −0.4338 (5) | 0.075 | |
H322 | 0.1406 | −0.2571 | −0.4652 | 0.090* | |
C323 | 0.1294 (7) | −0.2376 (2) | −0.4009 (4) | 0.061 | |
C324 | 0.1169 (6) | −0.2155 (2) | −0.3241 (4) | 0.052 | |
H324 | 0.0704 | −0.2231 | −0.3346 | 0.062* | |
C325 | 0.1447 (6) | −0.22795 (18) | −0.2736 (4) | 0.050 | |
C326 | 0.1147 (6) | −0.2466 (2) | −0.2007 (3) | 0.050 | |
H326 | 0.1485 | −0.2315 | −0.1850 | 0.060* | |
C327 | 0.0490 (5) | −0.24176 (17) | −0.1807 (3) | 0.046 | |
C328 | 0.1104 (6) | −0.2284 (2) | −0.0977 (3) | 0.050 | |
H328 | 0.1492 | −0.2268 | −0.1148 | 0.060* | |
C329 | 0.1035 (6) | −0.1979 (2) | −0.0731 (4) | 0.052 | |
H329 | 0.1438 | −0.1936 | −0.0478 | 0.063* | |
C330 | 0.1363 (5) | −0.2781 (2) | −0.1826 (3) | 0.045 | |
C331 | 0.0975 (5) | −0.3036 (2) | −0.1981 (3) | 0.049 | |
H331 | 0.0593 | −0.3018 | −0.2230 | 0.058* | |
C332 | 0.1153 (5) | −0.3313 (2) | −0.1769 (3) | 0.045 | |
H332 | 0.0894 | −0.3487 | −0.1879 | 0.055* | |
C333 | 0.1698 (5) | −0.3342 (2) | −0.1401 (3) | 0.047 | |
C334 | 0.2108 (5) | −0.3089 (2) | −0.1244 (3) | 0.046 | |
C335 | 0.1937 (5) | −0.2818 (2) | −0.1484 (4) | 0.048 | |
H335 | 0.2228 | −0.2649 | −0.1410 | 0.058* | |
C336 | 0.2691 (5) | −0.31094 (19) | −0.0844 (4) | 0.053 | |
C337 | 0.3283 (6) | −0.3221 (2) | −0.0946 (5) | 0.063 | |
C338 | 0.3854 (6) | −0.3241 (3) | −0.0588 (5) | 0.070 | |
H338 | 0.4254 | −0.3320 | −0.0667 | 0.084* | |
C339 | 0.3831 (6) | −0.3147 (2) | −0.0129 (5) | 0.072 | |
C340 | 0.3244 (6) | −0.3033 (3) | −0.0008 (5) | 0.063 | |
H340 | 0.3235 | −0.2966 | 0.0316 | 0.075* | |
C341 | 0.2675 (6) | −0.30191 (19) | −0.0368 (4) | 0.054 | |
C342 | 0.2030 (6) | −0.2907 (2) | −0.0247 (4) | 0.052 | |
H342 | 0.1678 | −0.3052 | −0.0401 | 0.063* | |
C343 | 0.1225 (5) | −0.2557 (2) | −0.0637 (3) | 0.049 | |
C344 | 0.1652 (6) | −0.0714 (2) | −0.3052 (4) | 0.059 | |
H344 | 0.2012 | −0.0846 | −0.3135 | 0.071* | |
C345 | 0.2415 (7) | −0.0485 (3) | −0.2427 (6) | 0.081 | |
H345 | 0.2768 | −0.0626 | −0.2501 | 0.097* | |
C346 | 0.2413 (7) | −0.0196 (3) | −0.2738 (6) | 0.086 | |
H346 | 0.2087 | −0.0050 | −0.2638 | 0.103* | |
C347 | 0.2210 (7) | −0.0257 (3) | −0.3269 (6) | 0.073 | |
H347 | 0.2562 | −0.0383 | −0.3379 | 0.088* | |
C348 | 0.1571 (6) | −0.0433 (2) | −0.3358 (5) | 0.059 | |
H348 | 0.1214 | −0.0304 | −0.3259 | 0.071* | |
C349 | 0.2516 (8) | −0.0433 (3) | −0.1893 (6) | 0.090 | |
H34A | 0.2420 | −0.0625 | −0.1731 | 0.108* | |
H34B | 0.2989 | −0.0383 | −0.1773 | 0.108* | |
C350 | 0.3955 (10) | −0.2200 (4) | −0.4771 (10) | 0.137 | |
C351 | 0.4520 (13) | −0.2222 (8) | −0.4345 (11) | 0.161 | |
H351 | 0.4509 | −0.2034 | −0.4143 | 0.194* | |
C352 | 0.4485 (17) | −0.2494 (9) | −0.4008 (13) | 0.180 | |
H35A | 0.4919 | −0.2511 | −0.3785 | 0.216* | |
H35B | 0.4150 | −0.2448 | −0.3803 | 0.216* | |
C353 | 0.433 (2) | −0.2787 (10) | −0.4232 (15) | 0.201 | |
C354 | 0.461 (2) | −0.3049 (11) | −0.3880 (17) | 0.231 | |
H35C | 0.5095 | −0.3061 | −0.3860 | 0.347* | |
H35D | 0.4410 | −0.3242 | −0.4004 | 0.347* | |
H35E | 0.4514 | −0.3010 | −0.3553 | 0.347* | |
C355 | 0.473 (2) | −0.2860 (6) | −0.4594 (16) | 0.231 | |
H35F | 0.4757 | −0.3082 | −0.4625 | 0.346* | |
H35G | 0.5175 | −0.2776 | −0.4491 | 0.346* | |
H35H | 0.4526 | −0.2772 | −0.4911 | 0.346* | |
C356 | 0.516 (2) | −0.1873 (11) | −0.4741 (16) | 0.214 | |
H35I | 0.5223 | −0.1873 | −0.5082 | 0.321* | |
H35J | 0.5524 | −0.1765 | −0.4536 | 0.321* | |
H35K | 0.4737 | −0.1772 | −0.4720 | 0.321* | |
C357 | 0.1986 (10) | −0.2812 (3) | −0.4108 (6) | 0.096 | |
H35L | 0.2365 | −0.2765 | −0.3843 | 0.116* | |
H35M | 0.1640 | −0.2913 | −0.3956 | 0.116* | |
C358 | 0.2211 (7) | −0.3029 (3) | −0.4454 (7) | 0.118 | |
C359 | 0.0335 (6) | −0.1766 (2) | −0.0224 (3) | 0.052 | |
H359 | 0.0261 | −0.1585 | −0.0445 | 0.062* | |
C360 | 0.0987 (6) | −0.1919 (3) | 0.0546 (4) | 0.060 | |
H360 | 0.1116 | −0.2116 | 0.0410 | 0.072* | |
C361 | 0.0350 (6) | −0.1966 (2) | 0.0750 (4) | 0.058 | |
C362 | −0.0219 (6) | −0.2075 (2) | 0.0354 (4) | 0.058 | |
C363 | −0.0306 (6) | −0.1836 (2) | −0.0060 (4) | 0.056 | |
H36A | −0.0631 | −0.1912 | −0.0343 | 0.067* | |
H36B | −0.0486 | −0.1646 | 0.0056 | 0.067* | |
C364 | 0.1554 (7) | −0.1802 (3) | 0.0909 (5) | 0.071 | |
H36C | 0.1673 | −0.1950 | 0.1173 | 0.106* | |
H36D | 0.1428 | −0.1609 | 0.1045 | 0.106* | |
H36E | 0.1936 | −0.1768 | 0.0747 | 0.106* | |
C365 | −0.0127 (8) | −0.2392 (3) | 0.0171 (5) | 0.070 | |
H36F | 0.0288 | −0.2401 | 0.0043 | 0.105* | |
H36G | −0.0501 | −0.2443 | −0.0090 | 0.105* | |
H36H | −0.0108 | −0.2537 | 0.0441 | 0.105* | |
C366 | 0.2027 (5) | −0.2910 (2) | 0.0309 (4) | 0.058 | |
Cl31 | 0.21612 (18) | −0.13078 (8) | −0.18546 (14) | 0.079 | |
Cl32 | 0.04739 (16) | −0.13552 (7) | −0.47717 (11) | 0.067 | |
N301 | 0.3388 (7) | −0.2082 (4) | −0.4667 (6) | 0.103 | |
H301 | 0.3376 | −0.2009 | −0.4373 | 0.124* | |
N302 | 0.2230 (6) | −0.2329 (2) | −0.4460 (4) | 0.070 | |
H302 | 0.2570 | −0.2280 | −0.4231 | 0.084* | |
N303 | 0.1567 (5) | −0.22603 (18) | −0.3584 (3) | 0.056 | |
H30A | 0.2003 | −0.2247 | −0.3508 | 0.067* | |
N304 | 0.0994 (5) | −0.24084 (16) | −0.2510 (3) | 0.047 | |
H30B | 0.0600 | −0.2457 | −0.2677 | 0.057* | |
N305 | 0.0518 (5) | −0.23427 (16) | −0.1350 (3) | 0.047 | |
H305 | 0.0133 | −0.2325 | −0.1254 | 0.056* | |
N306 | 0.1854 (5) | −0.26131 (18) | −0.0458 (3) | 0.050 | |
H30C | 0.2159 | −0.2474 | −0.0468 | 0.060* | |
N307 | 0.5135 (11) | −0.2208 (6) | −0.4559 (10) | 0.179 | |
H30D | 0.5114 | −0.2343 | −0.4815 | 0.215* | |
H30E | 0.5504 | −0.2251 | −0.4326 | 0.215* | |
N308 | 0.2247 (11) | −0.2948 (3) | −0.4886 (6) | 0.153 | |
H30F | 0.2371 | −0.3080 | −0.5091 | 0.184* | |
H30G | 0.2150 | −0.2760 | −0.4981 | 0.184* | |
N309 | −0.0832 (5) | −0.2073 (2) | 0.0570 (4) | 0.064 | |
H30H | −0.0847 | −0.1898 | 0.0743 | 0.096* | |
H30I | −0.0830 | −0.2236 | 0.0773 | 0.096* | |
H30J | −0.1194 | −0.2083 | 0.0326 | 0.096* | |
O301 | 0.0784 (4) | −0.12103 (14) | −0.2373 (3) | 0.055 | |
O302 | 0.1035 (4) | −0.08690 (14) | −0.3129 (3) | 0.052 | |
O303 | 0.1380 (4) | −0.11293 (15) | −0.3910 (3) | 0.055 | |
O304 | 0.3225 (6) | −0.1612 (2) | −0.5344 (4) | 0.103 | |
H30K | 0.3285 | −0.1450 | −0.5180 | 0.155* | |
O305 | 0.1715 (6) | −0.2257 (2) | −0.5226 (3) | 0.083 | |
O306 | 0.0678 (5) | −0.23727 (18) | −0.4152 (3) | 0.070 | |
O307 | 0.2028 (4) | −0.22547 (17) | −0.2549 (3) | 0.062 | |
O308 | −0.0044 (4) | −0.24619 (14) | −0.2085 (2) | 0.051 | |
O309 | 0.0467 (4) | −0.20170 (14) | −0.0506 (3) | 0.054 | |
O310 | 0.1864 (4) | −0.36126 (15) | −0.1170 (3) | 0.056 | |
H310 | 0.1587 | −0.3746 | −0.1287 | 0.084* | |
O311 | 0.3303 (4) | −0.3311 (2) | −0.1409 (3) | 0.075 | |
H31A | 0.3686 | −0.3374 | −0.1424 | 0.112* | |
O312 | 0.4386 (5) | −0.3158 (3) | 0.0230 (4) | 0.098 | |
H312 | 0.4704 | −0.3231 | 0.0115 | 0.147* | |
O313 | 0.0770 (4) | −0.27147 (15) | −0.0559 (3) | 0.055 | |
O314 | 0.1785 (4) | −0.06302 (17) | −0.2557 (3) | 0.066 | |
O315 | 0.3049 (6) | −0.0061 (3) | −0.2636 (6) | 0.126 | |
H315 | 0.3084 | 0.0066 | −0.2856 | 0.188* | |
O316 | 0.2144 (5) | 0.0017 (2) | −0.3535 (4) | 0.095 | |
H31B | 0.2029 | −0.0021 | −0.3835 | 0.143* | |
O317 | 0.1401 (4) | −0.04959 (16) | −0.3865 (3) | 0.062 | |
H31C | 0.1374 | −0.0685 | −0.3908 | 0.093* | |
O318 | 0.2114 (5) | −0.0197 (2) | −0.1751 (4) | 0.100 | |
H318 | 0.2336 | −0.0035 | −0.1706 | 0.150* | |
O319 | 0.4012 (8) | −0.2285 (5) | −0.5174 (7) | 0.154 | |
O320 | 0.2349 (9) | −0.3297 (3) | −0.4315 (5) | 0.132 | |
O321 | 0.0853 (4) | −0.16977 (15) | 0.0157 (3) | 0.056 | |
O322 | 0.0451 (5) | −0.21857 (17) | 0.1119 (3) | 0.067 | |
H32A | 0.0098 | −0.2210 | 0.1229 | 0.101* | |
O323 | 0.0115 (4) | −0.16949 (16) | 0.0925 (3) | 0.059 | |
H323 | 0.0344 | −0.1652 | 0.1199 | 0.088* | |
O324 | 0.1986 (4) | −0.31664 (18) | 0.0499 (3) | 0.067 | |
O325 | 0.2067 (5) | −0.26649 (18) | 0.0533 (3) | 0.071 | |
C401 | −0.1641 (6) | −0.1568 (2) | −0.3916 (3) | 0.054 | |
C402 | −0.1014 (6) | −0.14797 (19) | −0.3681 (3) | 0.051 | |
C403 | −0.0469 (6) | −0.1603 (2) | −0.3803 (3) | 0.051 | |
H403 | −0.0041 | −0.1541 | −0.3641 | 0.061* | |
C404 | −0.0535 (6) | −0.1825 (2) | −0.4172 (3) | 0.049 | |
H404 | −0.0151 | −0.1906 | −0.4274 | 0.059* | |
C405 | −0.1136 (6) | −0.1924 (2) | −0.4380 (3) | 0.054 | |
C406 | −0.1699 (6) | −0.1787 (2) | −0.4272 (4) | 0.057 | |
H406 | −0.2125 | −0.1845 | −0.4444 | 0.069* | |
C407 | −0.1305 (4) | −0.1139 (2) | −0.2574 (4) | 0.051 | |
C408 | −0.1523 (4) | −0.1224 (2) | −0.2158 (4) | 0.053 | |
C409 | −0.1564 (5) | −0.1529 (2) | −0.2037 (4) | 0.050 | |
H409 | −0.1728 | −0.1585 | −0.1751 | 0.060* | |
C410 | −0.1371 (4) | −0.1744 (2) | −0.2328 (4) | 0.051 | |
C411 | −0.1157 (5) | −0.1668 (2) | −0.2745 (3) | 0.052 | |
H411 | −0.1023 | −0.1823 | −0.2946 | 0.062* | |
C412 | −0.1133 (4) | −0.1361 (2) | −0.2880 (4) | 0.052 | |
C413 | −0.1614 (6) | −0.11663 (19) | −0.1041 (4) | 0.052 | |
C414 | −0.1910 (6) | −0.12767 (17) | −0.0677 (4) | 0.050 | |
H414 | −0.1649 | −0.1342 | −0.0376 | 0.060* | |
C415 | −0.2589 (6) | −0.12937 (18) | −0.0749 (4) | 0.053 | |
C416 | −0.2972 (6) | −0.1191 (2) | −0.1182 (4) | 0.061 | |
H416 | −0.3442 | −0.1193 | −0.1221 | 0.073* | |
C417 | −0.2678 (6) | −0.1085 (2) | −0.1556 (5) | 0.060 | |
H417 | −0.2939 | −0.1019 | −0.1856 | 0.072* | |
C418 | −0.1995 (6) | −0.10785 (18) | −0.1484 (4) | 0.052 | |
C419 | −0.2903 (6) | −0.1440 (2) | −0.0353 (4) | 0.057 | |
H419 | −0.2587 | −0.1422 | −0.0034 | 0.068* | |
C420 | −0.3066 (6) | −0.1785 (2) | −0.0455 (4) | 0.057 | |
H420 | −0.3195 | −0.1869 | −0.0150 | 0.068* | |
C421 | −0.2455 (6) | −0.19573 (19) | −0.0525 (4) | 0.054 | |
C422 | −0.1939 (7) | −0.2308 (2) | −0.1011 (5) | 0.062 | |
H422 | −0.1658 | −0.2345 | −0.0682 | 0.074* | |
C423 | −0.1489 (6) | −0.22089 (18) | −0.1351 (4) | 0.055 | |
C424 | −0.1383 (6) | −0.2083 (2) | −0.2177 (4) | 0.052 | |
H424 | −0.0917 | −0.2151 | −0.2049 | 0.063* | |
C425 | −0.1651 (6) | −0.22603 (19) | −0.2639 (4) | 0.053 | |
C426 | −0.1353 (6) | −0.2526 (2) | −0.3315 (4) | 0.058 | |
H426 | −0.1693 | −0.2391 | −0.3514 | 0.069* | |
C427 | −0.0701 (6) | −0.25113 (17) | −0.3517 (4) | 0.055 | |
C428 | −0.1309 (6) | −0.2475 (2) | −0.4383 (4) | 0.057 | |
H428 | −0.1700 | −0.2436 | −0.4223 | 0.068* | |
C429 | −0.1242 (6) | −0.2202 (2) | −0.4715 (4) | 0.057 | |
H429 | −0.1648 | −0.2178 | −0.4973 | 0.068* | |
C430 | −0.1557 (6) | −0.2859 (2) | −0.3399 (3) | 0.062 | |
C431 | −0.1148 (7) | −0.3091 (3) | −0.3179 (4) | 0.072 | |
H431 | −0.0760 | −0.3042 | −0.2948 | 0.087* | |
C432 | −0.1295 (7) | −0.3389 (3) | −0.3290 (4) | 0.073 | |
H432 | −0.1020 | −0.3547 | −0.3133 | 0.088* | |
C433 | −0.1856 (7) | −0.3455 (3) | −0.3639 (4) | 0.078 | |
C434 | −0.2284 (7) | −0.3227 (3) | −0.3859 (4) | 0.075 | |
C435 | −0.2146 (7) | −0.2926 (3) | −0.3715 (4) | 0.069 | |
H435 | −0.2452 | −0.2769 | −0.3833 | 0.083* | |
C436 | −0.2879 (7) | −0.3286 (2) | −0.4247 (5) | 0.084 | |
C437 | −0.3465 (8) | −0.3372 (3) | −0.4113 (6) | 0.096 | |
C438 | −0.4032 (9) | −0.3424 (3) | −0.4458 (6) | 0.102 | |
H438 | −0.4432 | −0.3486 | −0.4360 | 0.122* | |
C439 | −0.4007 (9) | −0.3383 (3) | −0.4941 (6) | 0.100 | |
C440 | −0.3420 (9) | −0.3304 (3) | −0.5090 (6) | 0.095 | |
H440 | −0.3406 | −0.3284 | −0.5428 | 0.114* | |
C441 | −0.2854 (8) | −0.3254 (2) | −0.4741 (5) | 0.084 | |
C442 | −0.2222 (8) | −0.3166 (3) | −0.4901 (5) | 0.080 | |
H442 | −0.1867 | −0.3292 | −0.4699 | 0.097* | |
C443 | −0.1404 (7) | −0.2787 (2) | −0.4621 (3) | 0.060 | |
C444 | −0.0658 (5) | −0.0709 (2) | −0.2671 (4) | 0.048 | |
H444 | −0.0370 | −0.0844 | −0.2834 | 0.057* | |
C445 | 0.0261 (6) | −0.0548 (2) | −0.2094 (4) | 0.058 | |
H445 | 0.0550 | −0.0672 | −0.2272 | 0.069* | |
C446 | 0.0203 (6) | −0.0227 (2) | −0.2305 (4) | 0.050 | |
H446 | −0.0084 | −0.0100 | −0.2128 | 0.060* | |
C447 | −0.0098 (5) | −0.0239 (2) | −0.2845 (4) | 0.047 | |
H447 | 0.0215 | −0.0347 | −0.3024 | 0.057* | |
C448 | −0.0748 (6) | −0.0407 (2) | −0.2920 (4) | 0.049 | |
H448 | −0.1076 | −0.0285 | −0.2775 | 0.058* | |
C449 | 0.0525 (8) | −0.0564 (3) | −0.1556 (4) | 0.070 | |
H44A | 0.0499 | −0.0777 | −0.1446 | 0.084* | |
H44B | 0.0999 | −0.0504 | −0.1495 | 0.084* | |
C450 | −0.4220 (7) | −0.1916 (3) | −0.0732 (7) | 0.091 | |
C451 | −0.4790 (9) | −0.1943 (4) | −0.1152 (8) | 0.109 | |
H451 | −0.4624 | −0.1909 | −0.1465 | 0.131* | |
C452 | −0.5101 (11) | −0.2263 (5) | −0.1163 (10) | 0.134 | |
H45A | −0.5312 | −0.2285 | −0.0870 | 0.160* | |
H45B | −0.5458 | −0.2277 | −0.1455 | 0.160* | |
C453 | −0.4660 (14) | −0.2515 (6) | −0.1172 (12) | 0.149 | |
H453 | −0.4289 | −0.2489 | −0.0886 | 0.179* | |
C454 | −0.4953 (18) | −0.2829 (7) | −0.1124 (14) | 0.181 | |
H45C | −0.4924 | −0.2949 | −0.1416 | 0.272* | |
H45D | −0.5420 | −0.2809 | −0.1091 | 0.272* | |
H45E | −0.4705 | −0.2931 | −0.0833 | 0.272* | |
C455 | −0.4365 (17) | −0.2530 (7) | −0.1598 (13) | 0.169 | |
H45F | −0.4149 | −0.2336 | −0.1643 | 0.253* | |
H45G | −0.4709 | −0.2572 | −0.1885 | 0.253* | |
H45H | −0.4034 | −0.2694 | −0.1559 | 0.253* | |
C456 | −0.5005 (13) | −0.1390 (6) | −0.1077 (9) | 0.144 | |
H45I | −0.5170 | −0.1278 | −0.1381 | 0.216* | |
H45J | −0.4520 | −0.1404 | −0.1028 | 0.216* | |
H45K | −0.5135 | −0.1282 | −0.0800 | 0.216* | |
C457 | −0.2255 (8) | −0.2606 (3) | −0.1192 (5) | 0.076 | |
H45L | −0.2577 | −0.2568 | −0.1499 | 0.091* | |
H45M | −0.1906 | −0.2743 | −0.1274 | 0.091* | |
C458 | −0.2598 (6) | −0.2763 (3) | −0.0848 (5) | 0.078 | |
C459 | −0.0558 (7) | −0.2079 (3) | −0.5302 (4) | 0.065 | |
H459 | −0.0537 | −0.1866 | −0.5175 | 0.078* | |
C460 | −0.1135 (8) | −0.2386 (3) | −0.5967 (5) | 0.077 | |
H460 | −0.1228 | −0.2550 | −0.5740 | 0.093* | |
C461 | −0.0475 (9) | −0.2451 (3) | −0.6128 (5) | 0.081 | |
C462 | 0.0104 (8) | −0.2465 (3) | −0.5695 (5) | 0.077 | |
C463 | 0.0109 (7) | −0.2161 (3) | −0.5414 (4) | 0.068 | |
H46A | 0.0432 | −0.2176 | −0.5103 | 0.082* | |
H46B | 0.0259 | −0.1997 | −0.5612 | 0.082* | |
C464 | −0.1714 (10) | −0.2355 (4) | −0.6376 (6) | 0.106 | |
H46C | −0.1708 | −0.2521 | −0.6610 | 0.158* | |
H46D | −0.1688 | −0.2160 | −0.6542 | 0.158* | |
H46E | −0.2127 | −0.2364 | −0.6245 | 0.158* | |
C465 | 0.0083 (9) | −0.2742 (3) | −0.5398 (5) | 0.082 | |
H46F | −0.0356 | −0.2760 | −0.5306 | 0.123* | |
H46G | 0.0424 | −0.2729 | −0.5101 | 0.123* | |
H46H | 0.0166 | −0.2921 | −0.5589 | 0.123* | |
C466 | −0.2209 (6) | −0.3250 (4) | −0.5439 (5) | 0.093 | |
Cl41 | −0.23281 (18) | −0.13992 (8) | −0.37708 (14) | 0.083 | |
Cl42 | −0.07676 (15) | −0.11512 (6) | −0.09766 (11) | 0.062 | |
N401 | −0.3636 (5) | −0.1832 (2) | −0.0846 (4) | 0.065 | |
H401 | −0.3598 | −0.1805 | −0.1153 | 0.078* | |
N402 | −0.2440 (5) | −0.2090 (2) | −0.0948 (4) | 0.061 | |
H402 | −0.2747 | −0.2043 | −0.1202 | 0.073* | |
N403 | −0.1778 (5) | −0.21383 (18) | −0.1807 (3) | 0.053 | |
H40A | −0.2213 | −0.2125 | −0.1883 | 0.063* | |
N404 | −0.1199 (5) | −0.24171 (17) | −0.2829 (3) | 0.052 | |
H40B | −0.0805 | −0.2453 | −0.2651 | 0.063* | |
N405 | −0.0725 (5) | −0.24926 (18) | −0.3996 (3) | 0.058 | |
H405 | −0.0339 | −0.2490 | −0.4093 | 0.069* | |
N406 | −0.2044 (6) | −0.2854 (2) | −0.4784 (4) | 0.071 | |
H40C | −0.2349 | −0.2711 | −0.4819 | 0.086* | |
N407 | −0.5308 (8) | −0.1714 (4) | −0.1113 (7) | 0.128 | |
H40D | −0.5490 | −0.1753 | −0.0840 | 0.153* | |
H40E | −0.5641 | −0.1726 | −0.1384 | 0.153* | |
N408 | −0.2730 (8) | −0.3042 (3) | −0.0960 (6) | 0.106 | |
H40F | −0.2930 | −0.3156 | −0.0771 | 0.128* | |
H40G | −0.2620 | −0.3119 | −0.1227 | 0.128* | |
N409 | 0.0730 (7) | −0.2480 (3) | −0.5892 (5) | 0.092 | |
H40H | 0.1082 | −0.2474 | −0.5639 | 0.138* | |
H40I | 0.0751 | −0.2318 | −0.6094 | 0.138* | |
H40J | 0.0741 | −0.2656 | −0.6062 | 0.138* | |
O401 | −0.0946 (4) | −0.12682 (14) | −0.3303 (3) | 0.054 | |
O402 | −0.1285 (4) | −0.08382 (14) | −0.2699 (3) | 0.050 | |
O403 | −0.1692 (4) | −0.09875 (14) | −0.1872 (3) | 0.056 | |
O404 | −0.3500 (4) | −0.12878 (19) | −0.0310 (4) | 0.076 | |
H40K | −0.3565 | −0.1144 | −0.0512 | 0.114* | |
O405 | −0.1990 (4) | −0.19691 (16) | −0.0184 (3) | 0.066 | |
O406 | −0.0880 (4) | −0.22021 (17) | −0.1211 (3) | 0.061 | |
O407 | −0.2240 (4) | −0.22513 (18) | −0.2823 (3) | 0.065 | |
O408 | −0.0169 (4) | −0.25223 (15) | −0.3232 (3) | 0.060 | |
O409 | −0.0685 (4) | −0.22779 (15) | −0.4924 (3) | 0.058 | |
O410 | −0.2006 (6) | −0.3746 (2) | −0.3783 (4) | 0.090 | |
H410 | −0.1720 | −0.3865 | −0.3627 | 0.135* | |
O411 | −0.3507 (7) | −0.3413 (3) | −0.3635 (4) | 0.116 | |
H41A | −0.3892 | −0.3470 | −0.3614 | 0.174* | |
O412 | −0.4562 (7) | −0.3418 (3) | −0.5304 (5) | 0.121 | |
H412 | −0.4885 | −0.3473 | −0.5177 | 0.181* | |
O413 | −0.0954 (5) | −0.29556 (17) | −0.4647 (3) | 0.072 | |
O414 | −0.0389 (4) | −0.06772 (14) | −0.2172 (3) | 0.053 | |
O415 | 0.0850 (4) | −0.00945 (16) | −0.2247 (3) | 0.063 | |
H415 | 0.1120 | −0.0201 | −0.2054 | 0.095* | |
O416 | −0.0183 (4) | 0.00638 (15) | −0.3019 (3) | 0.054 | |
H41B | 0.0186 | 0.0153 | −0.2973 | 0.081* | |
O417 | −0.0982 (4) | −0.04365 (15) | −0.3430 (2) | 0.051 | |
H41C | −0.1394 | −0.0466 | −0.3483 | 0.077* | |
O418 | 0.0185 (5) | −0.03767 (18) | −0.1273 (3) | 0.079 | |
H418 | 0.0211 | −0.0195 | −0.1360 | 0.118* | |
O419 | −0.4283 (7) | −0.1969 (4) | −0.0311 (5) | 0.127 | |
O420 | −0.2740 (5) | −0.2643 (2) | −0.0481 (4) | 0.088 | |
O421 | −0.1069 (5) | −0.20971 (19) | −0.5706 (3) | 0.071 | |
O422 | −0.0511 (6) | −0.2727 (2) | −0.6396 (4) | 0.097 | |
H42A | −0.0574 | −0.2872 | −0.6213 | 0.145* | |
O423 | −0.0342 (6) | −0.2239 (2) | −0.6467 (3) | 0.088 | |
H423 | −0.0296 | −0.2066 | −0.6335 | 0.132* | |
O424 | −0.2137 (7) | −0.3525 (3) | −0.5526 (4) | 0.107 | |
O425 | −0.2267 (7) | −0.3043 (3) | −0.5746 (4) | 0.112 | |
C11M | −0.1055 (12) | −0.1052 (4) | −0.5671 (9) | 0.128 | |
H11D | −0.0950 | −0.1266 | −0.5720 | 0.191* | |
H11E | −0.0655 | −0.0947 | −0.5504 | 0.191* | |
H11F | −0.1214 | −0.0955 | −0.5989 | 0.191* | |
C12M | −0.1594 (12) | −0.1033 (4) | −0.5358 (9) | 0.124 | |
C13M | −0.2086 (16) | −0.1292 (6) | −0.5477 (12) | 0.161 | |
H13A | −0.2481 | −0.1248 | −0.5329 | 0.193* | |
H13B | −0.1881 | −0.1481 | −0.5327 | 0.193* | |
C14M | −0.231 (2) | −0.1342 (9) | −0.6023 (16) | 0.200 | |
H14M | −0.1902 | −0.1382 | −0.6165 | 0.240* | |
C15M | −0.264 (2) | −0.1050 (11) | −0.6267 (16) | 0.221 | |
H15N | −0.2684 | −0.0901 | −0.6013 | 0.331* | |
H15O | −0.3075 | −0.1100 | −0.6457 | 0.331* | |
H15P | −0.2357 | −0.0965 | −0.6485 | 0.331* | |
C16M | −0.1248 (14) | −0.1077 (5) | −0.4811 (9) | 0.136 | |
H16I | −0.1061 | −0.1283 | −0.4767 | 0.204* | |
H16J | −0.1574 | −0.1050 | −0.4597 | 0.204* | |
H16K | −0.0891 | −0.0927 | −0.4726 | 0.204* | |
O11M | −0.1900 (6) | −0.0741 (3) | −0.5404 (6) | 0.115 | |
H11M | −0.1610 | −0.0606 | −0.5325 | 0.172* | |
O12M | −0.2734 (18) | −0.1590 (8) | −0.6143 (14) | 0.258 | |
H12M | −0.2783 | −0.1681 | −0.5885 | 0.387* | |
C21M | 0.1121 (11) | −0.0914 (5) | 0.0510 (8) | 0.120 | |
H21D | 0.0835 | −0.0733 | 0.0483 | 0.179* | |
H21E | 0.1475 | −0.0894 | 0.0798 | 0.179* | |
H21F | 0.0856 | −0.1095 | 0.0545 | 0.179* | |
C22M | 0.1427 (11) | −0.0943 (5) | 0.0049 (8) | 0.121 | |
C23M | 0.1865 (13) | −0.0666 (6) | 0.0057 (10) | 0.140 | |
H23A | 0.2262 | −0.0692 | 0.0316 | 0.168* | |
H23B | 0.1620 | −0.0485 | 0.0141 | 0.168* | |
C24M | 0.2086 (16) | −0.0611 (7) | −0.0434 (13) | 0.162 | |
H24M | 0.1669 | −0.0574 | −0.0676 | 0.194* | |
C25M | 0.2372 (11) | −0.0907 (7) | −0.0596 (11) | 0.166 | |
H25N | 0.2792 | −0.0953 | −0.0377 | 0.248* | |
H25O | 0.2451 | −0.0885 | −0.0932 | 0.248* | |
H25P | 0.2057 | −0.1073 | −0.0583 | 0.248* | |
C26M | 0.0854 (10) | −0.0922 (5) | −0.0395 (8) | 0.131 | |
H26I | 0.0746 | −0.0708 | −0.0468 | 0.196* | |
H26J | 0.0462 | −0.1027 | −0.0318 | 0.196* | |
H26K | 0.0988 | −0.1019 | −0.0679 | 0.196* | |
O21M | 0.1744 (7) | −0.1229 (3) | 0.0057 (6) | 0.121 | |
H21M | 0.1462 | −0.1368 | 0.0055 | 0.182* | |
O22M | 0.2504 (14) | −0.0369 (6) | −0.0489 (11) | 0.212 | |
H22M | 0.2857 | −0.0436 | −0.0564 | 0.317* | |
C31M | 0.3062 (11) | −0.0114 (5) | 0.0829 (14) | 0.175 | |
H31D | 0.3000 | −0.0259 | 0.1085 | 0.262* | |
H31E | 0.3411 | −0.0188 | 0.0659 | 0.262* | |
H31F | 0.2645 | −0.0093 | 0.0593 | 0.262* | |
C32M | 0.3260 (6) | 0.0191 (3) | 0.1059 (10) | 0.131 | |
C33M | 0.3902 (12) | 0.0137 (6) | 0.1451 (13) | 0.187 | |
H33A | 0.3779 | 0.0042 | 0.1745 | 0.224* | |
H33B | 0.4198 | −0.0006 | 0.1317 | 0.224* | |
C34M | 0.4280 (16) | 0.0433 (8) | 0.1602 (13) | 0.213 | |
H34M | 0.4035 | 0.0597 | 0.1391 | 0.255* | |
C35M | 0.4211 (19) | 0.0511 (10) | 0.213 (2) | 0.251 | |
H35N | 0.4524 | 0.0674 | 0.2259 | 0.376* | |
H35O | 0.4309 | 0.0330 | 0.2340 | 0.376* | |
H35P | 0.3757 | 0.0579 | 0.2138 | 0.376* | |
C36M | 0.3619 (12) | 0.0353 (6) | 0.0680 (11) | 0.179 | |
H36I | 0.4100 | 0.0327 | 0.0778 | 0.269* | |
H36J | 0.3510 | 0.0571 | 0.0669 | 0.269* | |
H36K | 0.3473 | 0.0264 | 0.0355 | 0.269* | |
O31M | 0.2826 (6) | 0.0346 (3) | 0.1288 (8) | 0.172 | |
H31M | 0.2489 | 0.0394 | 0.1082 | 0.258* | |
O32M | 0.4961 (10) | 0.0471 (6) | 0.1572 (13) | 0.229 | |
H32M | 0.5105 | 0.0633 | 0.1714 | 0.344* | |
C11C | 0.410 (2) | −0.2501 (10) | −0.2628 (16) | 0.200 | |
C12C | 0.359 (2) | −0.2262 (7) | −0.2575 (13) | 0.190 | |
H12B | 0.3663 | −0.2199 | −0.2227 | 0.228* | |
H12C | 0.3148 | −0.2356 | −0.2657 | 0.228* | |
C13C | 0.3602 (19) | −0.1983 (8) | −0.2884 (13) | 0.176 | |
C14C | 0.425 (2) | −0.1817 (7) | −0.2738 (15) | 0.205 | |
H14C | 0.4257 | −0.1636 | −0.2951 | 0.246* | |
H14D | 0.4621 | −0.1952 | −0.2786 | 0.246* | |
C15C | 0.435 (2) | −0.1717 (10) | −0.2209 (9) | 0.218 | |
C16C | 0.3377 (16) | −0.2033 (7) | −0.3426 (13) | 0.159 | |
O11C | 0.4010 (15) | −0.2769 (6) | −0.2458 (12) | 0.213 | |
O12C | 0.4600 (16) | −0.2426 (6) | −0.2827 (12) | 0.220 | |
O13C | 0.4921 (17) | −0.1604 (7) | −0.2033 (9) | 0.254 | |
O14C | 0.3879 (15) | −0.1760 (6) | −0.1961 (10) | 0.210 | |
O15C | 0.3604 (8) | −0.1855 (3) | −0.3713 (7) | 0.133 | |
O16C | 0.2966 (7) | −0.2254 (4) | −0.3528 (5) | 0.119 | |
O17C | 0.3080 (15) | −0.1754 (7) | −0.2749 (11) | 0.218 | |
H17C | 0.2751 | −0.1850 | −0.2686 | 0.328* | |
C21C | −0.3388 (9) | −0.0055 (5) | 0.0698 (7) | 0.106 | |
C22C | −0.3239 (12) | −0.0245 (6) | 0.1153 (8) | 0.125 | |
H22B | −0.3102 | −0.0110 | 0.1439 | 0.150* | |
H22C | −0.2860 | −0.0381 | 0.1129 | 0.150* | |
C23C | −0.3823 (15) | −0.0438 (7) | 0.1239 (12) | 0.154 | |
C24C | −0.3521 (17) | −0.0674 (9) | 0.1613 (13) | 0.176 | |
H24C | −0.3201 | −0.0799 | 0.1471 | 0.211* | |
H24D | −0.3273 | −0.0568 | 0.1905 | 0.211* | |
C25C | −0.403 (2) | −0.0881 (10) | 0.1769 (15) | 0.191 | |
C26C | −0.4332 (17) | −0.0229 (9) | 0.1387 (15) | 0.177 | |
O21C | −0.3100 (5) | 0.0207 (3) | 0.0691 (4) | 0.098 | |
O22C | −0.3761 (6) | −0.0170 (3) | 0.0329 (5) | 0.110 | |
O23C | −0.4658 (14) | −0.0866 (8) | 0.1575 (12) | 0.226 | |
O24C | −0.3842 (14) | −0.1080 (7) | 0.2108 (10) | 0.215 | |
O25C | −0.4177 (14) | −0.0132 (7) | 0.1835 (11) | 0.214 | |
O26C | −0.4839 (15) | −0.0174 (8) | 0.1051 (13) | 0.232 | |
O27C | −0.4094 (10) | −0.0616 (5) | 0.0766 (8) | 0.168 | |
H27C | −0.4421 | −0.0722 | 0.0808 | 0.253* | |
C11X | 0.3436 (13) | −0.0186 (7) | 0.3799 (8) | 0.160 | |
C12X | 0.3395 (16) | −0.0280 (9) | 0.3267 (10) | 0.195 | |
H12D | 0.3582 | −0.0484 | 0.3253 | 0.292* | |
H12E | 0.3648 | −0.0135 | 0.3104 | 0.292* | |
H12F | 0.2930 | −0.0280 | 0.3101 | 0.292* | |
O11X | 0.3084 (7) | 0.0044 (5) | 0.3893 (6) | 0.149 | |
O12X | 0.3780 (9) | −0.0337 (5) | 0.4140 (7) | 0.157 | |
C21X | 0.6420 (15) | −0.1913 (7) | −0.2113 (8) | 0.158 | |
C22X | 0.6147 (19) | −0.1930 (9) | −0.2660 (9) | 0.193 | |
H22D | 0.5919 | −0.2125 | −0.2736 | 0.289* | |
H22E | 0.6513 | −0.1913 | −0.2842 | 0.289* | |
H22F | 0.5833 | −0.1763 | −0.2754 | 0.289* | |
O21X | 0.6190 (9) | −0.1704 (4) | −0.1878 (5) | 0.139 | |
O22X | 0.6851 (8) | −0.2106 (5) | −0.1911 (6) | 0.157 | |
C31X | 0.546 (3) | −0.101 (2) | −0.232 (3) | 0.459 | |
C32X | 0.6090 (19) | −0.0955 (16) | −0.253 (2) | 0.462 | |
H35Q | 0.6432 | −0.0865 | −0.2278 | 0.693* | |
H35R | 0.5992 | −0.0814 | −0.2810 | 0.693* | |
H35S | 0.6251 | −0.1148 | −0.2641 | 0.693* | |
O31X | 0.539 (3) | −0.0860 (14) | −0.1942 (19) | 0.461 | |
O32X | 0.503 (3) | −0.1200 (11) | −0.2531 (16) | 0.450 | |
O1S | 0.0825 (4) | −0.39824 (17) | −0.1315 (3) | 0.065 | |
O2S | −0.0226 (4) | 0.13127 (19) | 0.0647 (4) | 0.076 | |
O3S | −0.0280 (4) | −0.30994 (19) | −0.0846 (3) | 0.069 | |
O4S | −0.1173 (6) | −0.0392 (2) | −0.1485 (4) | 0.090 | |
O5S | 0.1025 (6) | −0.1611 (2) | 0.3809 (4) | 0.098 | |
O6S | 0.1083 (5) | 0.19226 (19) | 0.0143 (4) | 0.079 | |
O7S | −0.0718 (6) | 0.1984 (2) | 0.3423 (5) | 0.103 | |
O8S | 0.0907 (5) | 0.20947 (18) | 0.1728 (3) | 0.071 | |
O9S | 0.4401 (5) | −0.3617 (3) | −0.1550 (5) | 0.112 | |
O10S | −0.1666 (6) | −0.2594 (2) | 0.0285 (4) | 0.092 | |
O11S | 0.0916 (7) | −0.3552 (3) | 0.0306 (5) | 0.111 | |
O12S | −0.1363 (7) | 0.0622 (3) | 0.5891 (4) | 0.102 | |
O13S | 0.0282 (6) | 0.1085 (2) | 0.4243 (4) | 0.094 | |
O14S | 0.0179 (6) | −0.3307 (3) | −0.4294 (4) | 0.101 | |
O15S | −0.1092 (7) | −0.3926 (2) | −0.5156 (5) | 0.105 | |
O16S | −0.0866 (6) | −0.4100 (2) | −0.3487 (4) | 0.094 | |
O17S | 0.2730 (7) | −0.2189 (3) | −0.0797 (5) | 0.118 | |
O18S | 0.0764 (7) | 0.0534 (2) | −0.2186 (5) | 0.106 | |
O19S | 0.0229 (9) | 0.1662 (3) | −0.0596 (5) | 0.129 | |
O20S | −0.2772 (6) | 0.0160 (3) | 0.3542 (6) | 0.117 | |
O21S | 0.1326 (8) | −0.2616 (3) | 0.1213 (5) | 0.125 | |
O22S | 0.1608 (7) | 0.0593 (3) | 0.5746 (5) | 0.106 | |
O23S | −0.4404 (6) | 0.1660 (3) | 0.2382 (6) | 0.125 | |
O24S | −0.3595 (11) | 0.0892 (6) | 0.5654 (11) | 0.205 | |
O25S | −0.1040 (10) | 0.0432 (4) | −0.2653 (5) | 0.149 | |
O26S | 0.1029 (7) | 0.1199 (3) | −0.0895 (4) | 0.102 | |
O27S | −0.4281 (8) | 0.1359 (4) | 0.5048 (6) | 0.134 | |
O28S | −0.1478 (6) | 0.0158 (3) | −0.1937 (4) | 0.101 | |
O29S | −0.190 (2) | 0.2054 (5) | 0.2885 (15) | 0.339 | |
O30S | −0.2899 (8) | −0.2369 (4) | −0.4595 (6) | 0.132 | |
O31S | 0.4460 (6) | 0.1622 (4) | 0.2814 (6) | 0.136 | |
O32S | −0.0894 (7) | 0.1578 (3) | 0.5048 (7) | 0.131 | |
O33S | −0.0222 (10) | −0.3659 (4) | −0.5661 (6) | 0.152 | |
O34S | 0.1335 (9) | −0.2153 (3) | −0.6555 (5) | 0.132 | |
O35S | 0.0873 (11) | 0.0423 (5) | 0.6642 (6) | 0.186 | |
O36S | −0.5531 (8) | 0.1203 (6) | 0.3503 (6) | 0.168 | |
O37S | 0.2647 (18) | −0.3270 (7) | 0.1361 (9) | 0.245 | |
O38S | −0.3638 (8) | −0.1208 (5) | 0.0613 (6) | 0.149 | |
O39S | 0.2819 (9) | 0.0309 (5) | −0.1638 (12) | 0.199 | |
O40S | 0.2862 (11) | −0.2170 (6) | −0.1694 (6) | 0.191 | |
O41S | −0.0871 (11) | −0.2437 (4) | 0.1407 (5) | 0.165 | |
O42S | −0.2451 (10) | 0.1272 (5) | 0.5799 (6) | 0.164 | |
O43S | −0.2967 (9) | 0.0067 (5) | 0.2562 (7) | 0.150 | |
O44S | 0.0215 (18) | −0.2934 (6) | 0.1347 (8) | 0.225 | |
O45S | −0.1123 (9) | −0.3213 (3) | −0.6168 (6) | 0.135 | |
O46S | −0.4250 (11) | −0.0779 (5) | −0.0843 (11) | 0.198 | |
O47S | 0.4154 (10) | −0.1214 (5) | −0.4749 (10) | 0.192 | |
O48S | 0.2884 (14) | −0.2190 (5) | 0.0462 (14) | 0.246 | |
O49S | −0.2300 (7) | −0.0528 (6) | −0.3641 (7) | 0.191 | |
O50S | −0.1276 (15) | 0.1101 (5) | −0.1305 (11) | 0.236 | |
O51S | −0.2732 (15) | −0.3233 (8) | −0.2822 (8) | 0.237 | |
O52S | 0.2184 (7) | −0.1525 (8) | 0.2055 (8) | 0.239 | |
O53S | −0.2864 (13) | −0.0705 (6) | −0.4590 (11) | 0.215 | |
O54S | −0.2412 (18) | −0.0100 (11) | −0.1848 (12) | 0.627 | |
O55S | 0.2027 (13) | 0.0759 (7) | −0.2044 (15) | 0.252 | |
O56S | −0.398 (3) | 0.0723 (16) | 0.6331 (19) | 0.489 | |
O57S | −0.2703 (12) | −0.0699 (13) | −0.2768 (12) | 0.384 | |
O58S | −0.2070 (13) | 0.0542 (8) | 0.6613 (8) | 0.218 | |
O59S | 0.3512 (12) | 0.2119 (10) | −0.0127 (10) | 0.258 | |
O60S | 0.211 (3) | 0.1262 (9) | −0.162 (2) | 0.383 | |
O61S | −0.2023 (13) | −0.2622 (6) | 0.1106 (10) | 0.116 | .50 |
O62S | 0.3779 (14) | −0.0643 (9) | 0.6524 (8) | 0.250 | |
O63S | −0.356 (2) | −0.0273 (11) | −0.2141 (9) | 0.296 | |
O64S | 0.1892 (18) | −0.2520 (9) | 0.2150 (7) | 0.292 | |
O65S | −0.3121 (14) | 0.0389 (7) | 0.5224 (15) | 0.245 | |
O66S | 0.1980 (13) | 0.0582 (5) | 0.6626 (11) | 0.117 | .50 |
O67S | 0.487 (2) | −0.1402 (16) | −0.3843 (19) | 0.368 | |
O68S | 0.308 (3) | −0.2802 (9) | −0.2044 (11) | 0.201 | .50 |
O69S | −0.3249 (17) | −0.1821 (12) | −0.5172 (15) | 0.310 | |
O70S | 0.3955 (16) | −0.1029 (9) | −0.2473 (13) | 0.268 | |
O71S | −0.2978 (14) | −0.2299 (8) | 0.2752 (19) | 0.345 | |
O72S | 0.0305 (17) | −0.4046 (9) | −0.6274 (10) | 0.246 | |
O73S | −0.298 (3) | 0.1087 (15) | −0.1315 (14) | 0.454 | |
O74S | 0.3507 (14) | 0.0403 (15) | −0.078 (2) | 0.233 | .50 |
O75S | −0.310 (2) | −0.2625 (12) | −0.596 (2) | 0.384 | |
O76S | 0.3483 (18) | −0.1705 (11) | −0.6230 (12) | 0.317 | |
O77S | 0.2768 (18) | −0.1712 (13) | −0.0089 (16) | 0.319 | |
O78S | −0.359 (5) | −0.023 (3) | −0.683 (4) | 0.633 | |
O79S | 0.6441 (11) | −0.0171 (7) | 0.5161 (17) | 0.269 | |
O80S | 0.105 (2) | −0.3075 (8) | −0.613 (2) | 0.385 | |
O81S | −0.330 (6) | 0.008 (2) | 0.446 (4) | 0.605 | |
O82S | −0.719 (4) | 0.111 (2) | −0.088 (3) | 0.306 | .50 |
O83S | −0.2804 (16) | 0.0381 (11) | −0.2054 (13) | 0.272 | |
O84S | 0.5570 (7) | −0.3329 (6) | −0.0007 (7) | 0.162 | |
O85S | 0.0858 (13) | −0.2462 (5) | 0.2602 (6) | 0.178 | |
O86S | 0.2526 (16) | 0.1726 (8) | −0.0734 (10) | 0.255 | |
O87S | −0.3798 (18) | −0.1217 (7) | −0.468 (2) | 0.350 | |
O88S | −0.3089 (19) | −0.2645 (11) | −0.2448 (13) | 0.295 | |
O89S | 0.313 (2) | −0.1014 (11) | 0.6865 (12) | 0.306 | |
O90S | −0.5276 (10) | −0.0748 (8) | 0.0773 (17) | 0.283 | |
O91S | −0.3220 (14) | 0.1761 (6) | 0.5347 (10) | 0.115 | .50 |
O92S | −0.524 (3) | −0.0696 (14) | −0.0249 (16) | 0.211 | .50 |
O93S | 0.4272 (18) | 0.2209 (6) | 0.2933 (15) | 0.266 | |
O94S | −0.273 (3) | −0.3693 (8) | −0.6404 (11) | 0.191 | .50 |
O95S | 0.374 (2) | −0.0891 (14) | −0.172 (2) | 0.380 | |
O96S | 0.3654 (14) | −0.0899 (14) | −0.0781 (17) | 0.363 | |
O97S | 0.344 (2) | 0.0765 (11) | 0.6107 (10) | 0.301 | |
O98S | −0.502 (3) | 0.053 (2) | 0.668 (3) | 0.456 | |
O99S | 0.3739 (16) | −0.1310 (15) | 0.330 (2) | 0.497 | |
O1H | 0.394 (2) | −0.2204 (14) | −0.011 (3) | 0.414 | |
O2H | −0.2139 (19) | −0.2783 (12) | −0.765 (2) | 0.375 | |
O3H | 0.557 (5) | 0.014 (3) | 0.632 (4) | 0.362 | .50 |
O4H | −0.2807 (19) | 0.0078 (12) | 0.625 (2) | 0.354 | |
O5H | 0.5034 (17) | −0.1167 (13) | −0.5399 (14) | 0.175 | .50 |
O6H | 0.302 (2) | −0.1392 (14) | 0.1461 (16) | 0.430 | |
O7H | 0.3572 (14) | −0.0702 (8) | 0.1036 (19) | 0.290 | |
O8H | 0.325 (2) | 0.0318 (13) | −0.334 (3) | 0.466 | |
O9H | −0.511 (5) | 0.080 (3) | −0.262 (3) | 0.610 | |
O10H | 0.296 (3) | −0.293 (3) | −0.305 (4) | 0.623 | |
O11H | −0.939 (2) | 0.0762 (8) | −0.3995 (11) | 0.601 | .50 |
O12H | 0.355 (5) | 0.084 (2) | 0.346 (4) | 0.383 | .50 |
O13H | −0.150 (3) | −0.3948 (9) | −0.667 (2) | 0.474 | |
O14H | 0.457 (3) | 0.005 (2) | 0.352 (3) | 0.567 | |
O15H | −0.530 (5) | −0.132 (3) | 0.207 (4) | 0.372 | .50 |
O16H | 0.048 (7) | 0.125 (4) | 0.674 (6) | 0.595 | .50 |
O17H | 0.205 (3) | 0.0861 (9) | 0.3248 (15) | 0.213 | .50 |
O18H | −0.418 (2) | −0.1658 (9) | 0.0671 (13) | 0.285 | .50 |
O19H | 0.272 (3) | 0.0591 (13) | −0.0093 (16) | 0.493 | |
O20H | −0.0874 (9) | −0.2524 (3) | −0.7433 (5) | 0.125 | |
O21H | −0.409 (3) | −0.266 (2) | 0.124 (3) | 0.315 | .50 |
O22H | 0.578 (5) | −0.0120 (18) | 0.375 (3) | 0.542 | |
O23H | 0.400 (3) | −0.047 (2) | −0.263 (4) | 0.580 | |
O24H | −0.3012 (15) | −0.2172 (8) | −0.3710 (9) | 0.127 | .50 |
O25H | −0.2591 (17) | 0.1743 (11) | 0.2277 (17) | 0.384 | |
O26H | 0.234 (5) | −0.299 (3) | −0.584 (4) | 0.582 | |
O27H | −0.551 (3) | −0.0117 (17) | 0.024 (2) | 0.384 | |
O28H | 0.112 (3) | 0.152 (2) | −0.184 (3) | 0.503 | |
O29H | 0.2936 (19) | −0.1204 (10) | 0.069 (2) | 0.411 | |
O30H | 0.522 (5) | −0.251 (2) | 0.023 (3) | 0.508 | |
O31H | 0.2632 (14) | −0.1279 (12) | 0.2962 (11) | 0.380 | |
O32H | 0.407 (3) | −0.3325 (17) | 0.1186 (18) | 0.401 | |
O33H | −0.266 (2) | 0.2756 (16) | 0.6432 (17) | 0.363 | |
O34H | 0.446 (4) | 0.025 (2) | −0.208 (3) | 0.529 | |
O35H | −0.333 (3) | −0.2411 (13) | 0.0869 (19) | 0.391 | |
O36H | −0.416 (3) | 0.0322 (17) | −0.668 (3) | 0.459 | |
O37H | −0.538 (4) | 0.2522 (19) | 0.545 (2) | 0.480 | |
O38H | 0.123 (3) | −0.3134 (7) | 0.129 (6) | 0.916 | |
O39H | 0.5986 (18) | −0.1493 (17) | −0.379 (2) | 0.434 | |
O40H | −0.0083 (16) | −0.3491 (10) | −0.2661 (17) | 0.320 | |
O41H | 0.3923 (11) | −0.4235 (7) | −0.1778 (18) | 0.298 | |
O42H | 0.281 (3) | −0.4102 (8) | −0.1728 (19) | 0.372 | |
O43H | 0.3016 (19) | 0.0199 (10) | 0.211 (2) | 0.251 | .50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C101 | 0.075 | 0.036 | 0.034 | −0.008 | 0.010 | −0.002 |
C102 | 0.077 | 0.024 | 0.034 | −0.003 | 0.011 | 0.003 |
C103 | 0.073 | 0.028 | 0.031 | 0.001 | 0.012 | 0.005 |
C104 | 0.071 | 0.025 | 0.028 | −0.003 | 0.014 | 0.005 |
C105 | 0.070 | 0.027 | 0.031 | −0.002 | 0.009 | 0.002 |
C106 | 0.071 | 0.032 | 0.038 | −0.009 | 0.014 | 0.001 |
C107 | 0.073 | 0.029 | 0.035 | −0.006 | 0.010 | −0.004 |
C108 | 0.073 | 0.031 | 0.033 | −0.005 | 0.012 | −0.008 |
C109 | 0.069 | 0.030 | 0.033 | −0.003 | 0.019 | −0.005 |
C110 | 0.066 | 0.028 | 0.035 | −0.003 | 0.013 | −0.003 |
C111 | 0.071 | 0.031 | 0.032 | −0.005 | 0.015 | −0.004 |
C112 | 0.075 | 0.031 | 0.032 | −0.002 | 0.014 | −0.004 |
C113 | 0.081 | 0.034 | 0.035 | −0.010 | 0.005 | −0.011 |
C114 | 0.090 | 0.038 | 0.033 | −0.002 | 0.009 | −0.011 |
C115 | 0.091 | 0.039 | 0.040 | −0.001 | 0.002 | −0.014 |
C116 | 0.086 | 0.048 | 0.050 | −0.005 | 0.003 | −0.010 |
C117 | 0.084 | 0.042 | 0.046 | −0.004 | 0.014 | −0.008 |
C118 | 0.086 | 0.030 | 0.035 | −0.004 | 0.008 | −0.009 |
C119 | 0.095 | 0.046 | 0.045 | −0.002 | −0.010 | −0.012 |
C120 | 0.087 | 0.049 | 0.050 | 0.004 | −0.008 | −0.014 |
C121 | 0.080 | 0.039 | 0.039 | 0.007 | 0.001 | −0.008 |
C122 | 0.077 | 0.041 | 0.031 | −0.002 | 0.004 | −0.003 |
C123 | 0.070 | 0.039 | 0.029 | −0.006 | 0.007 | −0.005 |
C124 | 0.069 | 0.030 | 0.031 | −0.002 | 0.010 | −0.003 |
C125 | 0.065 | 0.032 | 0.035 | 0.002 | 0.009 | −0.002 |
C126 | 0.071 | 0.034 | 0.031 | 0.004 | 0.014 | −0.001 |
C127 | 0.070 | 0.026 | 0.030 | 0.002 | 0.014 | 0.002 |
C128 | 0.067 | 0.031 | 0.033 | 0.001 | 0.014 | 0.005 |
C129 | 0.075 | 0.031 | 0.024 | −0.002 | 0.012 | 0.003 |
C130 | 0.089 | 0.039 | 0.029 | 0.016 | 0.016 | 0.002 |
C131 | 0.111 | 0.034 | 0.039 | 0.014 | 0.020 | 0.005 |
C132 | 0.136 | 0.039 | 0.045 | 0.015 | 0.023 | −0.001 |
C133 | 0.138 | 0.050 | 0.043 | 0.034 | 0.022 | 0.002 |
C134 | 0.107 | 0.065 | 0.033 | 0.037 | 0.016 | −0.002 |
C135 | 0.088 | 0.057 | 0.028 | 0.026 | 0.010 | −0.002 |
C136 | 0.104 | 0.091 | 0.044 | 0.050 | 0.017 | −0.003 |
C137 | 0.113 | 0.125 | 0.051 | 0.063 | 0.010 | −0.002 |
C138 | 0.103 | 0.140 | 0.063 | 0.058 | 0.008 | −0.012 |
C139 | 0.100 | 0.135 | 0.069 | 0.048 | 0.019 | −0.013 |
C140 | 0.095 | 0.104 | 0.059 | 0.033 | 0.021 | −0.005 |
C141 | 0.096 | 0.077 | 0.043 | 0.037 | 0.018 | −0.004 |
C142 | 0.089 | 0.053 | 0.039 | 0.020 | 0.018 | −0.001 |
C143 | 0.072 | 0.034 | 0.033 | 0.006 | 0.013 | 0.005 |
C144 | 0.088 | 0.033 | 0.054 | −0.013 | 0.019 | −0.003 |
C145 | 0.101 | 0.062 | 0.084 | −0.021 | 0.035 | −0.001 |
C146 | 0.104 | 0.057 | 0.098 | −0.030 | 0.035 | −0.008 |
C147 | 0.100 | 0.044 | 0.081 | −0.020 | 0.020 | −0.012 |
C148 | 0.089 | 0.032 | 0.055 | −0.010 | 0.018 | −0.006 |
C149 | 0.114 | 0.078 | 0.094 | −0.014 | 0.046 | 0.004 |
C150 | 0.085 | 0.105 | 0.120 | 0.005 | −0.021 | −0.029 |
C151 | 0.091 | 0.156 | 0.168 | 0.017 | 0.001 | −0.053 |
C152 | 0.127 | 0.168 | 0.185 | 0.019 | 0.007 | −0.070 |
C153 | 0.164 | 0.167 | 0.221 | 0.020 | −0.001 | −0.069 |
C154 | 0.204 | 0.189 | 0.261 | 0.032 | 0.015 | −0.100 |
C155 | 0.177 | 0.176 | 0.268 | 0.009 | 0.008 | −0.019 |
C156 | 0.140 | 0.200 | 0.214 | −0.030 | 0.019 | −0.082 |
C157 | 0.107 | 0.045 | 0.044 | 0.008 | −0.002 | −0.006 |
C158 | 0.147 | 0.049 | 0.055 | 0.012 | −0.006 | 0.002 |
C159 | 0.076 | 0.039 | 0.026 | −0.003 | 0.012 | 0.009 |
C160 | 0.086 | 0.048 | 0.030 | 0.002 | 0.016 | 0.004 |
C161 | 0.089 | 0.040 | 0.026 | 0.000 | 0.019 | 0.003 |
C162 | 0.085 | 0.040 | 0.029 | −0.004 | 0.012 | 0.002 |
C163 | 0.078 | 0.041 | 0.024 | −0.004 | 0.015 | 0.005 |
C164 | 0.088 | 0.083 | 0.035 | −0.002 | 0.021 | 0.000 |
C165 | 0.100 | 0.043 | 0.025 | −0.012 | 0.011 | 0.002 |
C166 | 0.095 | 0.050 | 0.039 | 0.018 | 0.020 | −0.002 |
Cl11 | 0.079 | 0.079 | 0.080 | −0.013 | 0.005 | −0.031 |
Cl12 | 0.084 | 0.051 | 0.051 | 0.004 | 0.013 | −0.003 |
N101 | 0.078 | 0.062 | 0.077 | −0.007 | −0.009 | −0.025 |
N102 | 0.076 | 0.041 | 0.035 | 0.001 | 0.000 | −0.005 |
N103 | 0.067 | 0.030 | 0.033 | 0.000 | 0.010 | 0.000 |
N104 | 0.068 | 0.025 | 0.029 | −0.001 | 0.014 | −0.001 |
N105 | 0.064 | 0.026 | 0.034 | −0.001 | 0.011 | 0.004 |
N106 | 0.077 | 0.042 | 0.041 | 0.010 | 0.014 | −0.003 |
N107 | 0.093 | 0.184 | 0.190 | −0.009 | 0.004 | −0.059 |
N108 | 0.231 | 0.044 | 0.049 | 0.018 | −0.019 | 0.008 |
N109 | 0.085 | 0.051 | 0.036 | −0.009 | 0.007 | 0.005 |
O101 | 0.086 | 0.030 | 0.032 | 0.001 | 0.010 | −0.001 |
O102 | 0.081 | 0.029 | 0.038 | −0.004 | 0.009 | −0.004 |
O103 | 0.092 | 0.031 | 0.034 | −0.003 | 0.009 | −0.006 |
O104 | 0.111 | 0.066 | 0.074 | −0.013 | −0.023 | −0.025 |
O105 | 0.087 | 0.052 | 0.046 | 0.006 | 0.008 | −0.010 |
O106 | 0.068 | 0.052 | 0.037 | −0.003 | 0.011 | 0.002 |
O107 | 0.067 | 0.054 | 0.048 | −0.005 | 0.017 | −0.016 |
O108 | 0.070 | 0.040 | 0.037 | 0.003 | 0.017 | 0.003 |
O109 | 0.075 | 0.032 | 0.030 | −0.001 | 0.013 | 0.004 |
O110 | 0.187 | 0.051 | 0.065 | 0.046 | 0.045 | 0.007 |
O111 | 0.132 | 0.159 | 0.059 | 0.091 | 0.018 | 0.012 |
O112 | 0.102 | 0.197 | 0.087 | 0.058 | 0.028 | −0.010 |
O113 | 0.075 | 0.042 | 0.049 | 0.001 | 0.012 | −0.010 |
O114 | 0.096 | 0.044 | 0.059 | −0.012 | 0.026 | −0.005 |
O115 | 0.113 | 0.096 | 0.140 | −0.050 | 0.047 | −0.020 |
O116 | 0.121 | 0.051 | 0.088 | −0.032 | 0.025 | −0.021 |
O117 | 0.114 | 0.030 | 0.037 | −0.014 | 0.009 | −0.003 |
O118 | 0.133 | 0.092 | 0.104 | −0.020 | 0.044 | 0.027 |
O119 | 0.117 | 0.138 | 0.111 | 0.034 | −0.046 | −0.025 |
O120 | 0.174 | 0.053 | 0.089 | 0.009 | 0.005 | −0.006 |
O121 | 0.079 | 0.043 | 0.026 | −0.004 | 0.016 | 0.005 |
O122 | 0.107 | 0.046 | 0.028 | 0.003 | 0.016 | −0.004 |
O123 | 0.080 | 0.040 | 0.039 | 0.000 | 0.014 | 0.009 |
O124 | 0.142 | 0.047 | 0.050 | 0.008 | 0.029 | −0.007 |
O125 | 0.110 | 0.049 | 0.045 | 0.006 | 0.029 | −0.004 |
C201 | 0.072 | 0.038 | 0.027 | 0.005 | 0.007 | 0.000 |
C202 | 0.078 | 0.027 | 0.030 | −0.001 | 0.010 | −0.003 |
C203 | 0.069 | 0.031 | 0.025 | −0.004 | 0.013 | −0.005 |
C204 | 0.071 | 0.028 | 0.031 | −0.004 | 0.007 | −0.002 |
C205 | 0.074 | 0.029 | 0.028 | 0.000 | 0.015 | −0.002 |
C206 | 0.073 | 0.036 | 0.033 | 0.003 | 0.014 | −0.001 |
C207 | 0.076 | 0.031 | 0.035 | −0.002 | 0.008 | −0.002 |
C208 | 0.073 | 0.030 | 0.035 | −0.001 | 0.008 | 0.003 |
C209 | 0.068 | 0.031 | 0.037 | −0.005 | 0.006 | 0.000 |
C210 | 0.066 | 0.032 | 0.032 | −0.003 | 0.007 | 0.001 |
C211 | 0.072 | 0.031 | 0.032 | −0.004 | 0.009 | 0.000 |
C212 | 0.076 | 0.032 | 0.032 | −0.001 | 0.010 | −0.002 |
C213 | 0.066 | 0.033 | 0.038 | 0.000 | 0.001 | 0.006 |
C214 | 0.071 | 0.035 | 0.037 | −0.005 | −0.001 | 0.008 |
C215 | 0.071 | 0.048 | 0.041 | −0.003 | −0.002 | 0.006 |
C216 | 0.074 | 0.051 | 0.052 | 0.002 | 0.005 | 0.006 |
C217 | 0.076 | 0.048 | 0.052 | 0.007 | 0.009 | 0.003 |
C218 | 0.076 | 0.036 | 0.041 | 0.004 | 0.003 | 0.002 |
C219 | 0.074 | 0.053 | 0.046 | −0.004 | −0.006 | 0.002 |
C220 | 0.072 | 0.053 | 0.056 | −0.009 | 0.000 | 0.001 |
C221 | 0.071 | 0.043 | 0.054 | −0.015 | 0.009 | 0.006 |
C222 | 0.084 | 0.049 | 0.038 | −0.010 | 0.004 | −0.002 |
C223 | 0.077 | 0.044 | 0.032 | −0.007 | 0.008 | 0.002 |
C224 | 0.064 | 0.031 | 0.032 | −0.005 | 0.006 | 0.001 |
C225 | 0.065 | 0.028 | 0.034 | −0.004 | 0.008 | 0.000 |
C226 | 0.065 | 0.028 | 0.032 | −0.004 | 0.011 | 0.000 |
C227 | 0.061 | 0.025 | 0.031 | 0.000 | 0.014 | 0.000 |
C228 | 0.061 | 0.032 | 0.029 | −0.002 | 0.017 | −0.003 |
C229 | 0.066 | 0.029 | 0.028 | −0.001 | 0.016 | −0.003 |
C230 | 0.065 | 0.030 | 0.032 | −0.003 | 0.012 | 0.005 |
C231 | 0.071 | 0.031 | 0.031 | −0.004 | 0.016 | 0.001 |
C232 | 0.067 | 0.029 | 0.039 | −0.003 | 0.012 | −0.003 |
C233 | 0.067 | 0.031 | 0.042 | −0.008 | 0.009 | 0.002 |
C234 | 0.060 | 0.038 | 0.043 | −0.007 | 0.009 | 0.003 |
C235 | 0.060 | 0.035 | 0.037 | −0.004 | 0.008 | 0.004 |
C236 | 0.063 | 0.047 | 0.052 | −0.009 | 0.011 | 0.008 |
C237 | 0.064 | 0.063 | 0.055 | −0.011 | 0.009 | 0.006 |
C238 | 0.063 | 0.068 | 0.065 | −0.017 | 0.010 | 0.006 |
C239 | 0.058 | 0.074 | 0.064 | −0.011 | 0.012 | 0.013 |
C240 | 0.058 | 0.062 | 0.058 | −0.005 | 0.014 | 0.009 |
C241 | 0.058 | 0.045 | 0.053 | −0.001 | 0.014 | 0.004 |
C242 | 0.059 | 0.037 | 0.051 | −0.002 | 0.016 | 0.005 |
C243 | 0.058 | 0.032 | 0.039 | −0.001 | 0.012 | −0.003 |
C244 | 0.089 | 0.033 | 0.032 | −0.006 | 0.008 | 0.001 |
C245 | 0.098 | 0.036 | 0.055 | −0.012 | 0.019 | 0.000 |
C246 | 0.096 | 0.031 | 0.040 | −0.009 | 0.014 | 0.005 |
C247 | 0.098 | 0.030 | 0.034 | −0.009 | 0.010 | 0.005 |
C248 | 0.090 | 0.031 | 0.036 | −0.002 | 0.010 | 0.003 |
C249 | 0.108 | 0.039 | 0.070 | −0.013 | 0.034 | −0.010 |
C250 | 0.078 | 0.125 | 0.150 | −0.017 | 0.007 | 0.017 |
C251 | 0.081 | 0.149 | 0.211 | −0.022 | 0.023 | 0.028 |
C252 | 0.108 | 0.154 | 0.235 | −0.037 | 0.017 | 0.038 |
C253 | 0.147 | 0.156 | 0.256 | −0.038 | 0.003 | 0.051 |
C254 | 0.203 | 0.192 | 0.245 | −0.058 | −0.007 | 0.056 |
C255 | 0.193 | 0.153 | 0.283 | −0.042 | 0.013 | 0.052 |
C256 | 0.128 | 0.165 | 0.269 | 0.008 | 0.025 | 0.032 |
C257 | 0.112 | 0.058 | 0.054 | −0.025 | −0.001 | 0.004 |
C258 | 0.140 | 0.075 | 0.062 | −0.045 | 0.001 | −0.004 |
C259 | 0.082 | 0.037 | 0.028 | 0.001 | 0.014 | −0.004 |
C260 | 0.090 | 0.050 | 0.029 | −0.003 | 0.018 | 0.000 |
C261 | 0.091 | 0.046 | 0.032 | −0.007 | 0.011 | 0.000 |
C262 | 0.086 | 0.047 | 0.032 | −0.002 | 0.006 | 0.004 |
C263 | 0.084 | 0.039 | 0.029 | 0.002 | 0.012 | −0.001 |
C264 | 0.091 | 0.075 | 0.051 | −0.005 | 0.026 | −0.007 |
C265 | 0.092 | 0.039 | 0.046 | 0.012 | 0.009 | 0.005 |
C266 | 0.065 | 0.049 | 0.050 | −0.001 | 0.018 | 0.006 |
Cl21 | 0.082 | 0.073 | 0.067 | 0.014 | 0.005 | 0.024 |
Cl22 | 0.070 | 0.049 | 0.047 | −0.006 | 0.003 | 0.003 |
N201 | 0.076 | 0.081 | 0.100 | −0.006 | 0.015 | 0.016 |
N202 | 0.070 | 0.056 | 0.045 | −0.010 | 0.003 | 0.000 |
N203 | 0.066 | 0.034 | 0.033 | −0.005 | 0.003 | 0.001 |
N204 | 0.066 | 0.022 | 0.031 | −0.004 | 0.012 | −0.001 |
N205 | 0.055 | 0.035 | 0.032 | −0.001 | 0.014 | −0.001 |
N206 | 0.064 | 0.038 | 0.050 | −0.003 | 0.023 | 0.004 |
N207 | 0.084 | 0.167 | 0.241 | −0.005 | 0.023 | 0.030 |
N208 | 0.219 | 0.081 | 0.090 | −0.066 | −0.023 | 0.000 |
N209 | 0.088 | 0.068 | 0.047 | −0.004 | −0.002 | 0.016 |
O201 | 0.086 | 0.029 | 0.030 | −0.003 | 0.007 | −0.001 |
O202 | 0.082 | 0.030 | 0.040 | 0.002 | 0.009 | −0.003 |
O203 | 0.085 | 0.030 | 0.037 | 0.005 | 0.003 | 0.001 |
O204 | 0.085 | 0.067 | 0.062 | 0.002 | −0.022 | 0.010 |
O205 | 0.080 | 0.052 | 0.076 | −0.002 | 0.025 | 0.022 |
O206 | 0.076 | 0.068 | 0.035 | −0.004 | 0.010 | −0.006 |
O207 | 0.067 | 0.066 | 0.042 | 0.000 | 0.018 | 0.011 |
O208 | 0.059 | 0.038 | 0.033 | −0.002 | 0.014 | 0.000 |
O209 | 0.071 | 0.027 | 0.029 | 0.000 | 0.016 | 0.000 |
O210 | 0.084 | 0.033 | 0.069 | −0.007 | 0.023 | 0.006 |
O211 | 0.074 | 0.099 | 0.054 | −0.022 | 0.005 | 0.000 |
O212 | 0.061 | 0.111 | 0.077 | −0.014 | 0.018 | 0.005 |
O213 | 0.064 | 0.038 | 0.053 | 0.002 | 0.012 | 0.003 |
O214 | 0.092 | 0.029 | 0.040 | −0.005 | 0.016 | −0.001 |
O215 | 0.098 | 0.046 | 0.057 | −0.015 | 0.014 | 0.005 |
O216 | 0.132 | 0.034 | 0.040 | −0.018 | 0.024 | −0.005 |
O217 | 0.103 | 0.038 | 0.044 | −0.011 | 0.020 | −0.007 |
O218 | 0.135 | 0.055 | 0.058 | −0.019 | 0.041 | −0.006 |
O219 | 0.096 | 0.171 | 0.143 | −0.042 | −0.022 | 0.008 |
O220 | 0.133 | 0.094 | 0.068 | −0.028 | −0.013 | 0.004 |
O221 | 0.087 | 0.043 | 0.032 | 0.004 | 0.018 | −0.003 |
O222 | 0.106 | 0.056 | 0.047 | −0.017 | 0.010 | 0.013 |
O223 | 0.107 | 0.059 | 0.032 | −0.008 | 0.013 | −0.007 |
O224 | 0.085 | 0.060 | 0.060 | −0.003 | 0.024 | −0.003 |
O225 | 0.102 | 0.052 | 0.055 | −0.012 | 0.027 | 0.013 |
C301 | 0.093 | 0.032 | 0.046 | −0.004 | 0.020 | 0.002 |
C302 | 0.097 | 0.028 | 0.039 | 0.004 | 0.022 | −0.001 |
C303 | 0.089 | 0.027 | 0.036 | 0.000 | 0.013 | −0.002 |
C304 | 0.095 | 0.031 | 0.031 | −0.004 | 0.016 | −0.006 |
C305 | 0.097 | 0.030 | 0.029 | −0.004 | 0.015 | −0.004 |
C306 | 0.096 | 0.033 | 0.042 | −0.008 | 0.012 | 0.002 |
C307 | 0.088 | 0.026 | 0.040 | 0.000 | 0.016 | 0.005 |
C308 | 0.087 | 0.030 | 0.042 | −0.001 | 0.020 | 0.006 |
C309 | 0.089 | 0.029 | 0.036 | 0.000 | 0.013 | 0.003 |
C310 | 0.093 | 0.028 | 0.032 | 0.004 | 0.013 | 0.005 |
C311 | 0.092 | 0.025 | 0.039 | 0.003 | 0.016 | 0.005 |
C312 | 0.096 | 0.026 | 0.038 | −0.001 | 0.018 | 0.002 |
C313 | 0.097 | 0.037 | 0.043 | 0.009 | 0.028 | 0.014 |
C314 | 0.106 | 0.043 | 0.044 | 0.015 | 0.027 | 0.013 |
C315 | 0.106 | 0.053 | 0.061 | 0.012 | 0.041 | 0.015 |
C316 | 0.097 | 0.056 | 0.073 | 0.008 | 0.033 | 0.013 |
C317 | 0.095 | 0.047 | 0.062 | 0.003 | 0.026 | 0.011 |
C318 | 0.097 | 0.035 | 0.046 | 0.003 | 0.027 | 0.012 |
C319 | 0.123 | 0.064 | 0.070 | 0.018 | 0.054 | 0.017 |
C320 | 0.125 | 0.066 | 0.063 | 0.024 | 0.044 | 0.018 |
C321 | 0.129 | 0.053 | 0.048 | 0.021 | 0.036 | 0.011 |
C322 | 0.141 | 0.042 | 0.049 | 0.007 | 0.037 | 0.002 |
C323 | 0.122 | 0.034 | 0.031 | −0.004 | 0.024 | 0.006 |
C324 | 0.095 | 0.028 | 0.033 | 0.004 | 0.017 | 0.003 |
C325 | 0.093 | 0.027 | 0.031 | 0.002 | 0.011 | −0.001 |
C326 | 0.090 | 0.029 | 0.030 | 0.000 | 0.010 | 0.001 |
C327 | 0.090 | 0.022 | 0.025 | 0.001 | 0.009 | 0.004 |
C328 | 0.088 | 0.032 | 0.028 | −0.004 | 0.006 | −0.005 |
C329 | 0.100 | 0.031 | 0.027 | −0.006 | 0.014 | −0.005 |
C330 | 0.076 | 0.031 | 0.029 | −0.004 | 0.014 | 0.005 |
C331 | 0.075 | 0.035 | 0.033 | −0.003 | 0.003 | 0.002 |
C332 | 0.070 | 0.030 | 0.036 | −0.005 | 0.007 | −0.002 |
C333 | 0.071 | 0.032 | 0.036 | 0.000 | 0.007 | 0.003 |
C334 | 0.065 | 0.037 | 0.036 | −0.004 | 0.010 | 0.001 |
C335 | 0.073 | 0.036 | 0.036 | −0.007 | 0.011 | 0.003 |
C336 | 0.068 | 0.043 | 0.045 | −0.004 | 0.004 | 0.004 |
C337 | 0.066 | 0.065 | 0.055 | 0.000 | 0.005 | 0.004 |
C338 | 0.066 | 0.079 | 0.062 | −0.001 | 0.005 | 0.004 |
C339 | 0.072 | 0.077 | 0.061 | −0.003 | −0.008 | 0.000 |
C340 | 0.079 | 0.057 | 0.046 | 0.000 | −0.005 | 0.002 |
C341 | 0.074 | 0.040 | 0.044 | −0.004 | 0.001 | 0.004 |
C342 | 0.079 | 0.035 | 0.040 | −0.005 | 0.004 | 0.003 |
C343 | 0.083 | 0.030 | 0.031 | −0.006 | 0.003 | −0.009 |
C344 | 0.080 | 0.036 | 0.062 | −0.006 | 0.018 | −0.001 |
C345 | 0.088 | 0.055 | 0.091 | 0.004 | −0.008 | −0.005 |
C346 | 0.085 | 0.057 | 0.107 | −0.011 | −0.007 | 0.003 |
C347 | 0.077 | 0.045 | 0.098 | −0.013 | 0.017 | 0.005 |
C348 | 0.075 | 0.038 | 0.068 | −0.009 | 0.018 | 0.003 |
C349 | 0.097 | 0.070 | 0.092 | 0.008 | −0.013 | −0.011 |
C350 | 0.132 | 0.159 | 0.128 | 0.051 | 0.041 | 0.002 |
C351 | 0.142 | 0.194 | 0.148 | 0.063 | 0.024 | 0.003 |
C352 | 0.179 | 0.195 | 0.158 | 0.060 | 0.013 | 0.011 |
C353 | 0.216 | 0.195 | 0.184 | 0.057 | 0.014 | 0.005 |
C354 | 0.266 | 0.194 | 0.217 | 0.034 | −0.002 | 0.024 |
C355 | 0.274 | 0.224 | 0.193 | 0.029 | 0.040 | −0.033 |
C356 | 0.189 | 0.242 | 0.206 | −0.005 | 0.024 | 0.005 |
C357 | 0.185 | 0.051 | 0.065 | 0.024 | 0.055 | 0.009 |
C358 | 0.229 | 0.055 | 0.084 | 0.032 | 0.068 | 0.004 |
C359 | 0.096 | 0.029 | 0.031 | −0.007 | 0.012 | −0.005 |
C360 | 0.098 | 0.048 | 0.035 | −0.001 | 0.012 | −0.001 |
C361 | 0.102 | 0.043 | 0.030 | 0.000 | 0.015 | 0.000 |
C362 | 0.104 | 0.037 | 0.036 | −0.010 | 0.018 | −0.005 |
C363 | 0.098 | 0.038 | 0.031 | −0.009 | 0.012 | −0.008 |
C364 | 0.103 | 0.066 | 0.042 | −0.006 | 0.009 | −0.010 |
C365 | 0.129 | 0.037 | 0.046 | −0.005 | 0.019 | −0.007 |
C366 | 0.089 | 0.043 | 0.038 | 0.000 | 0.001 | 0.005 |
Cl31 | 0.099 | 0.065 | 0.074 | −0.010 | 0.023 | 0.021 |
Cl32 | 0.098 | 0.052 | 0.054 | 0.011 | 0.020 | 0.009 |
N301 | 0.121 | 0.107 | 0.089 | 0.031 | 0.038 | 0.019 |
N302 | 0.124 | 0.050 | 0.042 | 0.017 | 0.035 | 0.004 |
N303 | 0.104 | 0.032 | 0.035 | 0.005 | 0.022 | 0.005 |
N304 | 0.094 | 0.019 | 0.029 | 0.002 | 0.011 | 0.001 |
N305 | 0.083 | 0.028 | 0.028 | −0.002 | 0.007 | 0.000 |
N306 | 0.086 | 0.032 | 0.031 | −0.005 | 0.007 | 0.001 |
N307 | 0.138 | 0.225 | 0.172 | 0.056 | 0.025 | −0.009 |
N308 | 0.333 | 0.058 | 0.098 | 0.033 | 0.114 | 0.000 |
N309 | 0.104 | 0.052 | 0.039 | −0.017 | 0.020 | −0.011 |
O301 | 0.105 | 0.025 | 0.040 | 0.001 | 0.023 | 0.000 |
O302 | 0.081 | 0.026 | 0.051 | −0.004 | 0.016 | 0.004 |
O303 | 0.098 | 0.029 | 0.044 | 0.003 | 0.025 | 0.007 |
O304 | 0.138 | 0.073 | 0.121 | 0.011 | 0.085 | 0.011 |
O305 | 0.131 | 0.067 | 0.054 | 0.017 | 0.023 | 0.018 |
O306 | 0.122 | 0.049 | 0.038 | −0.002 | 0.016 | −0.007 |
O307 | 0.094 | 0.051 | 0.042 | −0.006 | 0.012 | 0.013 |
O308 | 0.090 | 0.034 | 0.028 | −0.002 | 0.007 | 0.005 |
O309 | 0.097 | 0.030 | 0.036 | −0.005 | 0.015 | −0.006 |
O310 | 0.079 | 0.032 | 0.053 | 0.000 | 0.002 | 0.007 |
O311 | 0.069 | 0.100 | 0.054 | 0.007 | 0.008 | 0.003 |
O312 | 0.077 | 0.123 | 0.082 | 0.004 | −0.017 | −0.014 |
O313 | 0.084 | 0.035 | 0.045 | 0.000 | 0.011 | 0.005 |
O314 | 0.092 | 0.039 | 0.064 | 0.001 | 0.003 | 0.000 |
O315 | 0.101 | 0.087 | 0.168 | −0.031 | −0.033 | 0.011 |
O316 | 0.110 | 0.051 | 0.117 | −0.033 | 0.000 | 0.019 |
O317 | 0.096 | 0.031 | 0.064 | −0.008 | 0.030 | 0.000 |
O318 | 0.109 | 0.080 | 0.100 | 0.008 | −0.010 | −0.026 |
O319 | 0.132 | 0.208 | 0.130 | 0.074 | 0.048 | 0.004 |
O320 | 0.237 | 0.057 | 0.115 | 0.035 | 0.063 | 0.007 |
O321 | 0.100 | 0.036 | 0.032 | −0.009 | 0.012 | −0.006 |
O322 | 0.119 | 0.050 | 0.035 | 0.010 | 0.022 | 0.008 |
O323 | 0.105 | 0.039 | 0.032 | −0.004 | 0.014 | −0.007 |
O324 | 0.105 | 0.052 | 0.044 | −0.001 | 0.016 | 0.013 |
O325 | 0.122 | 0.052 | 0.038 | −0.002 | 0.009 | −0.001 |
C401 | 0.091 | 0.038 | 0.033 | 0.006 | 0.011 | 0.006 |
C402 | 0.096 | 0.027 | 0.033 | 0.000 | 0.017 | 0.004 |
C403 | 0.090 | 0.036 | 0.029 | −0.006 | 0.013 | −0.001 |
C404 | 0.095 | 0.032 | 0.024 | −0.007 | 0.022 | 0.000 |
C405 | 0.098 | 0.037 | 0.028 | −0.006 | 0.015 | 0.000 |
C406 | 0.094 | 0.042 | 0.035 | −0.002 | 0.009 | 0.002 |
C407 | 0.090 | 0.029 | 0.035 | −0.007 | 0.014 | −0.003 |
C408 | 0.092 | 0.031 | 0.039 | −0.007 | 0.020 | −0.006 |
C409 | 0.085 | 0.030 | 0.036 | −0.005 | 0.016 | −0.003 |
C410 | 0.090 | 0.027 | 0.034 | −0.005 | 0.012 | −0.002 |
C411 | 0.093 | 0.028 | 0.036 | −0.005 | 0.015 | −0.002 |
C412 | 0.095 | 0.028 | 0.036 | −0.004 | 0.016 | −0.003 |
C413 | 0.083 | 0.031 | 0.045 | −0.015 | 0.022 | −0.010 |
C414 | 0.085 | 0.028 | 0.041 | −0.007 | 0.024 | −0.012 |
C415 | 0.085 | 0.029 | 0.049 | −0.005 | 0.027 | −0.013 |
C416 | 0.081 | 0.043 | 0.061 | −0.002 | 0.022 | −0.005 |
C417 | 0.089 | 0.037 | 0.056 | −0.001 | 0.018 | −0.002 |
C418 | 0.089 | 0.028 | 0.045 | −0.005 | 0.023 | −0.009 |
C419 | 0.083 | 0.040 | 0.054 | −0.010 | 0.030 | −0.016 |
C420 | 0.084 | 0.039 | 0.052 | −0.011 | 0.025 | −0.005 |
C421 | 0.085 | 0.032 | 0.050 | −0.012 | 0.024 | −0.001 |
C422 | 0.101 | 0.039 | 0.050 | −0.005 | 0.026 | −0.005 |
C423 | 0.097 | 0.032 | 0.039 | −0.004 | 0.020 | −0.007 |
C424 | 0.092 | 0.027 | 0.039 | −0.014 | 0.015 | −0.003 |
C425 | 0.096 | 0.031 | 0.033 | −0.013 | 0.013 | −0.001 |
C426 | 0.107 | 0.034 | 0.031 | −0.014 | 0.010 | −0.008 |
C427 | 0.106 | 0.029 | 0.030 | −0.014 | 0.011 | −0.002 |
C428 | 0.101 | 0.037 | 0.032 | −0.009 | 0.010 | −0.001 |
C429 | 0.103 | 0.034 | 0.034 | −0.005 | 0.011 | 0.000 |
C430 | 0.122 | 0.035 | 0.030 | −0.023 | 0.019 | −0.004 |
C431 | 0.138 | 0.037 | 0.041 | −0.017 | 0.016 | 0.000 |
C432 | 0.139 | 0.039 | 0.044 | −0.017 | 0.021 | −0.006 |
C433 | 0.137 | 0.047 | 0.051 | −0.031 | 0.024 | −0.005 |
C434 | 0.123 | 0.056 | 0.047 | −0.031 | 0.020 | −0.015 |
C435 | 0.120 | 0.050 | 0.039 | −0.030 | 0.020 | −0.013 |
C436 | 0.128 | 0.073 | 0.052 | −0.038 | 0.018 | −0.021 |
C437 | 0.131 | 0.097 | 0.061 | −0.044 | 0.018 | −0.013 |
C438 | 0.129 | 0.103 | 0.074 | −0.040 | 0.017 | −0.020 |
C439 | 0.128 | 0.097 | 0.070 | −0.041 | 0.005 | −0.013 |
C440 | 0.131 | 0.089 | 0.060 | −0.039 | 0.005 | −0.012 |
C441 | 0.127 | 0.072 | 0.053 | −0.040 | 0.014 | −0.017 |
C442 | 0.130 | 0.061 | 0.050 | −0.037 | 0.018 | −0.019 |
C443 | 0.109 | 0.038 | 0.035 | −0.016 | 0.012 | −0.002 |
C444 | 0.081 | 0.033 | 0.032 | −0.003 | 0.017 | −0.001 |
C445 | 0.097 | 0.033 | 0.040 | −0.004 | 0.002 | −0.002 |
C446 | 0.088 | 0.031 | 0.031 | −0.010 | 0.011 | −0.004 |
C447 | 0.085 | 0.034 | 0.026 | −0.009 | 0.018 | −0.003 |
C448 | 0.081 | 0.033 | 0.033 | −0.004 | 0.013 | −0.001 |
C449 | 0.120 | 0.042 | 0.041 | −0.007 | −0.002 | 0.006 |
C450 | 0.091 | 0.084 | 0.103 | −0.029 | 0.028 | 0.002 |
C451 | 0.095 | 0.099 | 0.132 | −0.029 | 0.015 | −0.010 |
C452 | 0.129 | 0.108 | 0.157 | −0.047 | 0.008 | −0.003 |
C453 | 0.164 | 0.103 | 0.177 | −0.037 | 0.022 | −0.008 |
C454 | 0.212 | 0.110 | 0.215 | −0.043 | 0.022 | 0.017 |
C455 | 0.203 | 0.121 | 0.185 | −0.005 | 0.041 | 0.011 |
C456 | 0.145 | 0.114 | 0.170 | 0.007 | 0.019 | −0.029 |
C457 | 0.118 | 0.043 | 0.073 | −0.013 | 0.036 | −0.008 |
C458 | 0.116 | 0.052 | 0.074 | −0.018 | 0.037 | −0.011 |
C459 | 0.120 | 0.045 | 0.031 | −0.003 | 0.016 | 0.003 |
C460 | 0.131 | 0.062 | 0.038 | −0.006 | 0.012 | −0.001 |
C461 | 0.142 | 0.060 | 0.043 | −0.009 | 0.024 | −0.012 |
C462 | 0.129 | 0.059 | 0.046 | −0.005 | 0.029 | −0.013 |
C463 | 0.121 | 0.051 | 0.035 | −0.010 | 0.023 | −0.003 |
C464 | 0.146 | 0.104 | 0.058 | −0.019 | −0.007 | −0.005 |
C465 | 0.131 | 0.051 | 0.065 | 0.006 | 0.022 | −0.009 |
C466 | 0.151 | 0.075 | 0.055 | −0.043 | 0.027 | −0.024 |
Cl41 | 0.097 | 0.076 | 0.073 | 0.017 | 0.010 | −0.013 |
Cl42 | 0.082 | 0.052 | 0.055 | −0.016 | 0.022 | −0.008 |
N401 | 0.085 | 0.048 | 0.065 | −0.014 | 0.022 | −0.009 |
N402 | 0.092 | 0.042 | 0.051 | −0.002 | 0.020 | −0.005 |
N403 | 0.089 | 0.031 | 0.041 | −0.008 | 0.019 | −0.003 |
N404 | 0.100 | 0.026 | 0.029 | −0.008 | 0.009 | −0.001 |
N405 | 0.106 | 0.034 | 0.031 | −0.007 | 0.009 | −0.004 |
N406 | 0.114 | 0.051 | 0.048 | −0.022 | 0.013 | −0.011 |
N407 | 0.108 | 0.126 | 0.145 | −0.007 | 0.011 | −0.012 |
N408 | 0.177 | 0.060 | 0.099 | −0.036 | 0.071 | −0.015 |
N409 | 0.140 | 0.071 | 0.074 | 0.004 | 0.040 | −0.013 |
O401 | 0.100 | 0.029 | 0.037 | −0.002 | 0.019 | 0.000 |
O402 | 0.082 | 0.028 | 0.042 | 0.001 | 0.018 | 0.001 |
O403 | 0.097 | 0.029 | 0.047 | −0.004 | 0.026 | −0.003 |
O404 | 0.094 | 0.050 | 0.096 | −0.006 | 0.046 | −0.019 |
O405 | 0.097 | 0.036 | 0.064 | 0.002 | 0.008 | −0.013 |
O406 | 0.098 | 0.055 | 0.033 | 0.000 | 0.017 | −0.001 |
O407 | 0.093 | 0.060 | 0.044 | −0.016 | 0.012 | −0.010 |
O408 | 0.106 | 0.039 | 0.035 | −0.011 | 0.009 | −0.003 |
O409 | 0.111 | 0.037 | 0.026 | 0.001 | 0.014 | 0.003 |
O410 | 0.147 | 0.053 | 0.070 | −0.030 | 0.018 | −0.020 |
O411 | 0.150 | 0.142 | 0.063 | −0.064 | 0.037 | −0.031 |
O412 | 0.132 | 0.138 | 0.085 | −0.051 | 0.001 | −0.008 |
O413 | 0.122 | 0.038 | 0.056 | −0.010 | 0.015 | −0.007 |
O414 | 0.097 | 0.029 | 0.034 | −0.006 | 0.013 | 0.003 |
O415 | 0.083 | 0.039 | 0.065 | −0.007 | 0.005 | −0.006 |
O416 | 0.093 | 0.034 | 0.037 | −0.012 | 0.014 | −0.003 |
O417 | 0.079 | 0.043 | 0.033 | −0.007 | 0.012 | −0.003 |
O418 | 0.151 | 0.043 | 0.040 | −0.019 | 0.013 | −0.002 |
O419 | 0.115 | 0.161 | 0.115 | −0.062 | 0.045 | 0.009 |
O420 | 0.122 | 0.069 | 0.083 | −0.023 | 0.047 | −0.020 |
O421 | 0.125 | 0.058 | 0.029 | −0.003 | 0.014 | 0.006 |
O422 | 0.175 | 0.060 | 0.059 | −0.014 | 0.032 | −0.022 |
O423 | 0.153 | 0.066 | 0.049 | −0.008 | 0.030 | −0.004 |
O424 | 0.178 | 0.081 | 0.069 | −0.046 | 0.041 | −0.033 |
O425 | 0.196 | 0.091 | 0.050 | −0.053 | 0.025 | −0.020 |
C11M | 0.179 | 0.075 | 0.150 | 0.006 | 0.085 | 0.005 |
C12M | 0.171 | 0.068 | 0.153 | −0.005 | 0.084 | 0.021 |
C13M | 0.205 | 0.103 | 0.192 | −0.032 | 0.084 | 0.006 |
C14M | 0.238 | 0.163 | 0.206 | −0.038 | 0.057 | −0.016 |
C15M | 0.250 | 0.199 | 0.204 | −0.032 | 0.016 | 0.001 |
C16M | 0.194 | 0.083 | 0.148 | 0.020 | 0.078 | 0.034 |
O11M | 0.100 | 0.090 | 0.152 | 0.004 | 0.019 | −0.011 |
O12M | 0.292 | 0.190 | 0.284 | −0.061 | 0.029 | −0.045 |
C21M | 0.154 | 0.080 | 0.118 | 0.003 | 0.006 | −0.028 |
C22M | 0.146 | 0.085 | 0.124 | −0.006 | 0.008 | −0.036 |
C23M | 0.164 | 0.102 | 0.153 | −0.016 | 0.023 | −0.033 |
C24M | 0.180 | 0.136 | 0.174 | −0.020 | 0.042 | −0.016 |
C25M | 0.173 | 0.155 | 0.185 | −0.016 | 0.076 | −0.012 |
C26M | 0.168 | 0.097 | 0.117 | 0.000 | −0.001 | −0.011 |
O21M | 0.131 | 0.095 | 0.143 | 0.003 | 0.036 | −0.002 |
O22M | 0.230 | 0.155 | 0.254 | −0.037 | 0.057 | 0.024 |
C31M | 0.121 | 0.089 | 0.321 | −0.013 | 0.059 | −0.042 |
C32M | 0.047 | 0.031 | 0.316 | 0.018 | 0.039 | 0.012 |
C33M | 0.111 | 0.106 | 0.328 | 0.012 | −0.002 | 0.007 |
C34M | 0.141 | 0.133 | 0.340 | −0.009 | −0.019 | −0.018 |
C35M | 0.205 | 0.173 | 0.357 | −0.012 | 0.008 | −0.037 |
C36M | 0.121 | 0.112 | 0.317 | 0.001 | 0.073 | 0.014 |
O31M | 0.107 | 0.095 | 0.325 | 0.006 | 0.071 | −0.032 |
O32M | 0.147 | 0.148 | 0.371 | −0.025 | −0.011 | −0.023 |
C11C | 0.241 | 0.165 | 0.201 | 0.000 | 0.062 | 0.027 |
C12C | 0.230 | 0.168 | 0.175 | −0.005 | 0.046 | 0.014 |
C13C | 0.211 | 0.151 | 0.164 | −0.012 | 0.030 | −0.003 |
C14C | 0.236 | 0.171 | 0.194 | −0.032 | 0.007 | 0.001 |
C15C | 0.250 | 0.188 | 0.199 | −0.035 | −0.005 | −0.005 |
C16C | 0.176 | 0.132 | 0.167 | 0.001 | 0.027 | 0.008 |
O11C | 0.245 | 0.159 | 0.242 | −0.011 | 0.063 | 0.023 |
O12C | 0.268 | 0.182 | 0.228 | 0.009 | 0.096 | 0.033 |
O13C | 0.266 | 0.224 | 0.247 | −0.056 | −0.018 | −0.022 |
O14C | 0.244 | 0.192 | 0.175 | −0.004 | −0.014 | 0.002 |
O15C | 0.139 | 0.095 | 0.155 | 0.009 | 0.002 | 0.004 |
O16C | 0.122 | 0.142 | 0.105 | 0.016 | 0.048 | 0.014 |
O17C | 0.263 | 0.187 | 0.203 | 0.029 | 0.038 | −0.025 |
C21C | 0.110 | 0.110 | 0.093 | −0.003 | 0.008 | −0.016 |
C22C | 0.139 | 0.129 | 0.106 | 0.001 | 0.018 | −0.001 |
C23C | 0.163 | 0.160 | 0.145 | −0.015 | 0.042 | 0.009 |
C24C | 0.191 | 0.176 | 0.164 | −0.016 | 0.044 | 0.030 |
C25C | 0.204 | 0.195 | 0.183 | −0.020 | 0.057 | 0.042 |
C26C | 0.172 | 0.194 | 0.176 | −0.006 | 0.061 | 0.003 |
O21C | 0.096 | 0.123 | 0.075 | −0.010 | 0.014 | −0.016 |
O22C | 0.124 | 0.103 | 0.099 | 0.003 | 0.006 | −0.029 |
O23C | 0.204 | 0.246 | 0.231 | −0.042 | 0.045 | 0.039 |
O24C | 0.250 | 0.216 | 0.195 | −0.001 | 0.083 | 0.060 |
O25C | 0.229 | 0.229 | 0.202 | −0.022 | 0.084 | −0.041 |
O26C | 0.200 | 0.259 | 0.237 | 0.047 | 0.038 | 0.005 |
O27C | 0.171 | 0.155 | 0.175 | −0.028 | 0.019 | −0.007 |
C11X | 0.151 | 0.208 | 0.112 | 0.042 | −0.001 | −0.003 |
C12X | 0.218 | 0.238 | 0.123 | 0.057 | 0.017 | −0.020 |
O11X | 0.102 | 0.233 | 0.109 | 0.030 | 0.012 | −0.009 |
O12X | 0.154 | 0.181 | 0.134 | 0.006 | 0.020 | 0.038 |
C21X | 0.196 | 0.195 | 0.093 | 0.004 | 0.048 | −0.001 |
C22X | 0.255 | 0.222 | 0.098 | 0.034 | 0.025 | −0.018 |
O21X | 0.199 | 0.122 | 0.099 | −0.048 | 0.036 | −0.010 |
O22X | 0.131 | 0.242 | 0.103 | −0.001 | 0.038 | −0.009 |
C31X | 0.451 | 0.491 | 0.390 | −0.256 | −0.046 | 0.103 |
C32X | 0.442 | 0.500 | 0.397 | −0.260 | −0.052 | 0.104 |
O31X | 0.462 | 0.488 | 0.386 | −0.257 | −0.050 | 0.103 |
O32X | 0.445 | 0.483 | 0.379 | −0.254 | −0.037 | 0.106 |
O1S | 0.080 | 0.042 | 0.076 | −0.010 | 0.019 | −0.003 |
O2S | 0.083 | 0.051 | 0.097 | 0.017 | 0.025 | 0.008 |
O3S | 0.093 | 0.057 | 0.059 | −0.021 | 0.016 | 0.000 |
O4S | 0.150 | 0.063 | 0.070 | −0.017 | 0.054 | −0.022 |
O5S | 0.152 | 0.073 | 0.066 | −0.006 | 0.008 | 0.019 |
O6S | 0.106 | 0.047 | 0.088 | 0.006 | 0.024 | 0.015 |
O7S | 0.138 | 0.048 | 0.110 | −0.016 | −0.014 | 0.001 |
O8S | 0.097 | 0.047 | 0.065 | 0.020 | 0.003 | −0.009 |
O9S | 0.079 | 0.152 | 0.101 | 0.000 | 0.010 | −0.025 |
O10S | 0.122 | 0.051 | 0.107 | −0.011 | 0.030 | −0.014 |
O11S | 0.145 | 0.079 | 0.097 | −0.035 | −0.009 | 0.020 |
O12S | 0.166 | 0.085 | 0.051 | 0.048 | 0.014 | 0.005 |
O13S | 0.113 | 0.077 | 0.095 | −0.017 | 0.028 | 0.003 |
O14S | 0.125 | 0.076 | 0.096 | 0.020 | 0.004 | −0.008 |
O15S | 0.156 | 0.064 | 0.098 | 0.000 | 0.027 | −0.015 |
O16S | 0.126 | 0.056 | 0.111 | 0.030 | 0.050 | 0.014 |
O17S | 0.148 | 0.092 | 0.105 | −0.066 | 0.003 | 0.010 |
O18S | 0.157 | 0.070 | 0.095 | −0.023 | 0.037 | 0.010 |
O19S | 0.206 | 0.095 | 0.082 | 0.011 | 0.015 | 0.002 |
O20S | 0.097 | 0.115 | 0.142 | −0.022 | 0.025 | −0.012 |
O21S | 0.209 | 0.103 | 0.073 | 0.070 | 0.052 | 0.022 |
O22S | 0.142 | 0.071 | 0.108 | −0.013 | 0.027 | 0.005 |
O23S | 0.100 | 0.108 | 0.146 | 0.009 | −0.032 | 0.022 |
O24S | 0.172 | 0.199 | 0.231 | 0.025 | 0.002 | 0.046 |
O25S | 0.223 | 0.157 | 0.079 | 0.080 | 0.057 | 0.024 |
O26S | 0.151 | 0.080 | 0.074 | −0.026 | 0.015 | −0.008 |
O27S | 0.146 | 0.163 | 0.095 | −0.005 | 0.026 | 0.005 |
O28S | 0.120 | 0.104 | 0.074 | 0.000 | 0.000 | −0.003 |
O29S | 0.319 | 0.139 | 0.588 | −0.033 | 0.156 | −0.089 |
O30S | 0.144 | 0.120 | 0.117 | 0.010 | −0.016 | −0.029 |
O31S | 0.087 | 0.178 | 0.135 | −0.004 | −0.003 | −0.075 |
O32S | 0.134 | 0.094 | 0.177 | −0.032 | 0.058 | −0.025 |
O33S | 0.223 | 0.141 | 0.101 | 0.007 | 0.057 | 0.026 |
O34S | 0.210 | 0.113 | 0.084 | −0.004 | 0.053 | −0.006 |
O35S | 0.233 | 0.237 | 0.104 | −0.128 | 0.076 | −0.104 |
O36S | 0.130 | 0.258 | 0.112 | 0.042 | 0.013 | −0.056 |
O37S | 0.358 | 0.207 | 0.142 | 0.057 | −0.028 | 0.041 |
O38S | 0.158 | 0.200 | 0.099 | 0.043 | 0.052 | 0.002 |
O39S | 0.134 | 0.127 | 0.347 | 0.009 | 0.074 | −0.047 |
O40S | 0.195 | 0.249 | 0.098 | −0.083 | −0.052 | 0.050 |
O41S | 0.265 | 0.164 | 0.061 | −0.115 | 0.014 | 0.028 |
O42S | 0.208 | 0.198 | 0.104 | 0.024 | 0.077 | −0.023 |
O43S | 0.176 | 0.157 | 0.129 | −0.003 | 0.056 | 0.023 |
O44S | 0.362 | 0.174 | 0.129 | −0.071 | 0.020 | −0.010 |
O45S | 0.198 | 0.103 | 0.106 | −0.019 | 0.034 | −0.016 |
O46S | 0.187 | 0.142 | 0.270 | 0.003 | 0.057 | −0.025 |
O47S | 0.158 | 0.164 | 0.268 | 0.027 | 0.072 | 0.082 |
O48S | 0.244 | 0.136 | 0.399 | −0.067 | 0.165 | −0.107 |
O49S | 0.090 | 0.338 | 0.140 | −0.051 | 0.002 | 0.112 |
O50S | 0.278 | 0.105 | 0.267 | 0.050 | −0.106 | −0.002 |
O51S | 0.302 | 0.326 | 0.091 | −0.092 | 0.063 | 0.014 |
O52S | 0.093 | 0.464 | 0.160 | −0.013 | 0.027 | −0.185 |
O53S | 0.205 | 0.171 | 0.239 | 0.008 | −0.039 | −0.003 |
O54S | 0.697 | 0.629 | 0.514 | −0.317 | 0.002 | −0.075 |
O55S | 0.181 | 0.206 | 0.378 | −0.066 | 0.072 | 0.062 |
O56S | 0.508 | 0.384 | 0.502 | 0.108 | −0.107 | 0.187 |
O57S | 0.158 | 0.745 | 0.275 | 0.177 | 0.106 | 0.354 |
O58S | 0.219 | 0.336 | 0.106 | 0.098 | 0.045 | 0.036 |
O59S | 0.184 | 0.449 | 0.151 | 0.002 | 0.060 | −0.117 |
O60S | 0.535 | 0.162 | 0.451 | 0.029 | 0.088 | 0.045 |
O61S | 0.123 | 0.087 | 0.123 | −0.005 | −0.018 | −0.015 |
O62S | 0.226 | 0.388 | 0.111 | 0.123 | −0.032 | −0.041 |
O63S | 0.370 | 0.392 | 0.104 | −0.013 | −0.014 | 0.050 |
O64S | 0.372 | 0.436 | 0.063 | 0.235 | 0.023 | 0.003 |
O65S | 0.198 | 0.173 | 0.386 | −0.038 | 0.112 | 0.010 |
O66S | 0.118 | 0.073 | 0.150 | 0.009 | −0.003 | 0.016 |
O67S | 0.373 | 0.432 | 0.326 | −0.025 | 0.132 | −0.037 |
O68S | 0.368 | 0.169 | 0.062 | −0.046 | 0.023 | −0.008 |
O69S | 0.230 | 0.402 | 0.273 | −0.102 | −0.024 | 0.124 |
O70S | 0.263 | 0.235 | 0.301 | −0.064 | 0.036 | −0.045 |
O71S | 0.189 | 0.245 | 0.553 | −0.098 | −0.058 | 0.203 |
O72S | 0.280 | 0.291 | 0.161 | 0.066 | 0.022 | 0.011 |
O73S | 0.558 | 0.527 | 0.194 | −0.127 | −0.154 | 0.200 |
O74S | 0.074 | 0.346 | 0.276 | 0.018 | 0.023 | −0.150 |
O75S | 0.309 | 0.318 | 0.505 | 0.085 | 0.024 | 0.257 |
O76S | 0.314 | 0.496 | 0.174 | −0.087 | 0.132 | −0.143 |
O77S | 0.234 | 0.405 | 0.318 | −0.104 | 0.048 | −0.129 |
O78S | 0.583 | 0.699 | 0.640 | −0.102 | 0.174 | −0.105 |
O79S | 0.135 | 0.212 | 0.462 | 0.019 | 0.062 | 0.119 |
O80S | 0.451 | 0.172 | 0.612 | 0.078 | 0.303 | −0.108 |
O81S | 0.723 | 0.494 | 0.648 | −0.092 | 0.260 | 0.138 |
O82S | 0.331 | 0.445 | 0.184 | −0.089 | 0.154 | −0.029 |
O83S | 0.244 | 0.366 | 0.225 | 0.055 | 0.087 | 0.034 |
O84S | 0.106 | 0.243 | 0.135 | 0.004 | 0.015 | −0.041 |
O85S | 0.300 | 0.147 | 0.093 | 0.094 | 0.051 | 0.007 |
O86S | 0.337 | 0.282 | 0.181 | −0.163 | 0.139 | 0.006 |
O87S | 0.267 | 0.166 | 0.529 | −0.008 | −0.159 | 0.048 |
O88S | 0.285 | 0.376 | 0.212 | −0.162 | 0.012 | 0.045 |
O89S | 0.373 | 0.326 | 0.220 | −0.078 | 0.055 | −0.111 |
O90S | 0.105 | 0.222 | 0.501 | −0.011 | −0.003 | −0.019 |
O91S | 0.160 | 0.094 | 0.102 | −0.012 | 0.057 | 0.029 |
O92S | 0.261 | 0.219 | 0.125 | −0.021 | −0.038 | −0.032 |
O93S | 0.307 | 0.133 | 0.329 | 0.058 | −0.022 | −0.025 |
O94S | 0.333 | 0.117 | 0.082 | −0.005 | −0.075 | −0.023 |
O95S | 0.316 | 0.455 | 0.418 | 0.190 | 0.196 | 0.182 |
O96S | 0.241 | 0.536 | 0.346 | 0.147 | 0.145 | 0.204 |
O97S | 0.326 | 0.405 | 0.133 | 0.095 | −0.062 | −0.059 |
O98S | 0.379 | 0.513 | 0.508 | −0.156 | 0.162 | −0.085 |
O99S | 0.560 | 0.568 | 0.437 | −0.043 | 0.284 | −0.012 |
O1H | 0.319 | 0.377 | 0.610 | 0.064 | 0.255 | −0.099 |
O2H | 0.241 | 0.312 | 0.543 | −0.135 | −0.004 | −0.104 |
O3H | 0.403 | 0.332 | 0.319 | −0.197 | −0.021 | 0.009 |
O4H | 0.232 | 0.316 | 0.518 | 0.103 | 0.075 | −0.104 |
O5H | 0.129 | 0.280 | 0.124 | −0.028 | 0.041 | 0.008 |
O6H | 0.374 | 0.619 | 0.370 | −0.094 | 0.259 | −0.236 |
O7H | 0.186 | 0.201 | 0.478 | 0.028 | 0.047 | −0.027 |
O8H | 0.307 | 0.376 | 0.643 | −0.193 | −0.099 | 0.263 |
O9H | 0.623 | 0.552 | 0.605 | −0.122 | −0.018 | −0.056 |
O10H | 0.654 | 0.648 | 0.598 | 0.108 | 0.196 | 0.069 |
O11H | 0.612 | 0.546 | 0.656 | −0.121 | 0.146 | −0.025 |
O12H | 0.428 | 0.317 | 0.328 | −0.109 | −0.133 | 0.144 |
O13H | 0.407 | 0.612 | 0.374 | 0.131 | −0.009 | −0.081 |
O14H | 0.787 | 0.533 | 0.373 | 0.033 | 0.083 | −0.047 |
O15H | 0.396 | 0.432 | 0.372 | 0.020 | 0.291 | 0.123 |
O16H | 0.562 | 0.661 | 0.582 | 0.034 | 0.157 | 0.039 |
O17H | 0.229 | 0.229 | 0.169 | −0.025 | 0.004 | 0.035 |
O18H | 0.244 | 0.404 | 0.176 | 0.041 | −0.040 | −0.211 |
O19H | 0.611 | 0.384 | 0.501 | 0.016 | 0.141 | −0.285 |
O20H | 0.221 | 0.070 | 0.080 | −0.021 | 0.020 | −0.009 |
O21H | 0.204 | 0.495 | 0.269 | −0.036 | 0.103 | −0.111 |
O22H | 0.535 | 0.604 | 0.531 | −0.048 | 0.217 | 0.016 |
O23H | 0.344 | 0.631 | 0.798 | 0.221 | 0.191 | 0.017 |
O24H | 0.154 | 0.171 | 0.056 | −0.034 | 0.017 | −0.002 |
O25H | 0.247 | 0.625 | 0.308 | −0.080 | 0.121 | 0.141 |
O26H | 0.544 | 0.642 | 0.583 | −0.022 | 0.159 | 0.033 |
O27H | 0.331 | 0.529 | 0.329 | 0.017 | 0.162 | 0.027 |
O28H | 0.465 | 0.605 | 0.482 | −0.097 | 0.207 | −0.160 |
O29H | 0.239 | 0.250 | 0.645 | −0.040 | −0.179 | 0.107 |
O30H | 0.626 | 0.391 | 0.529 | −0.149 | 0.164 | 0.014 |
O31H | 0.224 | 0.653 | 0.212 | 0.211 | −0.092 | −0.263 |
O32H | 0.368 | 0.472 | 0.302 | −0.018 | −0.101 | 0.038 |
O33H | 0.246 | 0.560 | 0.278 | −0.080 | 0.035 | 0.107 |
O34H | 0.488 | 0.548 | 0.471 | 0.105 | −0.124 | 0.153 |
O35H | 0.469 | 0.392 | 0.354 | −0.012 | 0.187 | −0.200 |
O36H | 0.360 | 0.447 | 0.527 | −0.131 | −0.031 | 0.108 |
O37H | 0.624 | 0.618 | 0.277 | 0.006 | 0.290 | 0.107 |
O38H | 0.844 | 0.964 | 0.908 | −0.101 | 0.079 | −0.067 |
O39H | 0.272 | 0.550 | 0.499 | −0.129 | 0.122 | −0.081 |
O40H | 0.325 | 0.216 | 0.391 | 0.049 | −0.004 | −0.004 |
O41H | 0.140 | 0.212 | 0.521 | −0.015 | 0.004 | 0.158 |
O42H | 0.476 | 0.168 | 0.400 | −0.076 | −0.111 | −0.051 |
O43H | 0.218 | 0.238 | 0.371 | 0.079 | 0.245 | 0.104 |
C101—C106 | 1.355 (15) | C318—O303 | 1.394 (14) |
C101—C102 | 1.382 (16) | C319—O304 | 1.43 (2) |
C101—Cl11 | 1.711 (12) | C319—C320 | 1.57 (2) |
C102—C103 | 1.357 (15) | C320—N301 | 1.46 (2) |
C102—O101 | 1.391 (13) | C320—C321 | 1.50 (2) |
C103—C104 | 1.392 (14) | C321—O305 | 1.201 (18) |
C104—C105 | 1.361 (16) | C321—N302 | 1.327 (17) |
C105—C106 | 1.379 (15) | C322—N302 | 1.441 (19) |
C105—C129 | 1.528 (14) | C322—C323 | 1.495 (18) |
C107—C108 | 1.369 (16) | C322—C357 | 1.50 (2) |
C107—C112 | 1.378 (15) | C323—O306 | 1.252 (16) |
C107—O102 | 1.384 (14) | C323—N303 | 1.312 (16) |
C108—C109 | 1.375 (16) | C324—N303 | 1.438 (15) |
C108—O103 | 1.395 (13) | C324—C325 | 1.516 (16) |
C109—C110 | 1.363 (15) | C325—O307 | 1.214 (14) |
C110—C111 | 1.354 (15) | C325—N304 | 1.337 (15) |
C110—C124 | 1.545 (15) | C326—N304 | 1.397 (14) |
C111—C112 | 1.380 (15) | C326—C330 | 1.509 (15) |
C112—O101 | 1.376 (13) | C326—C327 | 1.561 (17) |
C113—C114 | 1.370 (16) | C327—O308 | 1.233 (13) |
C113—C118 | 1.384 (16) | C327—N305 | 1.302 (14) |
C113—Cl12 | 1.708 (14) | C328—N305 | 1.458 (15) |
C114—C115 | 1.373 (18) | C328—C343 | 1.517 (15) |
C115—C116 | 1.378 (18) | C328—C329 | 1.522 (15) |
C115—C119 | 1.509 (18) | C329—O309 | 1.425 (15) |
C116—C117 | 1.384 (18) | C330—C335 | 1.379 (16) |
C117—C118 | 1.365 (18) | C330—C331 | 1.395 (15) |
C118—O103 | 1.395 (14) | C331—C332 | 1.370 (16) |
C119—O104 | 1.421 (16) | C332—C333 | 1.376 (16) |
C119—C120 | 1.564 (17) | C333—O310 | 1.363 (13) |
C120—N101 | 1.444 (19) | C333—C334 | 1.415 (15) |
C120—C121 | 1.513 (17) | C334—C335 | 1.378 (16) |
C121—O105 | 1.232 (15) | C334—C336 | 1.477 (16) |
C121—N102 | 1.317 (15) | C336—C337 | 1.383 (18) |
C122—N102 | 1.458 (14) | C336—C341 | 1.386 (18) |
C122—C123 | 1.504 (15) | C337—O311 | 1.353 (17) |
C122—C157 | 1.514 (17) | C337—C338 | 1.392 (19) |
C123—O106 | 1.228 (14) | C338—C339 | 1.35 (2) |
C123—N103 | 1.331 (14) | C339—O312 | 1.370 (17) |
C124—N103 | 1.444 (14) | C339—C340 | 1.40 (2) |
C124—C125 | 1.518 (15) | C340—C341 | 1.391 (17) |
C125—O107 | 1.214 (13) | C341—C342 | 1.505 (18) |
C125—N104 | 1.329 (14) | C342—N306 | 1.435 (15) |
C126—N104 | 1.399 (14) | C342—C366 | 1.542 (19) |
C126—C130 | 1.528 (15) | C343—O313 | 1.211 (13) |
C126—C127 | 1.540 (15) | C343—N306 | 1.316 (15) |
C127—O108 | 1.235 (13) | C344—O314 | 1.399 (16) |
C127—N105 | 1.300 (14) | C344—O302 | 1.416 (15) |
C128—N105 | 1.459 (14) | C344—C348 | 1.490 (17) |
C128—C143 | 1.516 (15) | C345—O314 | 1.426 (18) |
C128—C129 | 1.526 (14) | C345—C349 | 1.48 (2) |
C129—O109 | 1.419 (13) | C345—C346 | 1.53 (2) |
C130—C131 | 1.374 (18) | C346—O315 | 1.413 (19) |
C130—C135 | 1.392 (18) | C346—C347 | 1.48 (2) |
C131—C132 | 1.358 (18) | C347—O316 | 1.407 (18) |
C132—C133 | 1.37 (2) | C347—C348 | 1.502 (18) |
C133—O110 | 1.342 (16) | C348—O317 | 1.414 (17) |
C133—C134 | 1.41 (2) | C349—O318 | 1.424 (16) |
C134—C135 | 1.389 (17) | C350—O319 | 1.20 (3) |
C134—C136 | 1.48 (2) | C350—N301 | 1.35 (2) |
C136—C137 | 1.37 (2) | C350—C351 | 1.50 (4) |
C136—C141 | 1.40 (2) | C351—N307 | 1.49 (4) |
C137—O111 | 1.36 (2) | C351—C352 | 1.53 (5) |
C137—C138 | 1.38 (2) | C352—C353 | 1.44 (5) |
C138—C139 | 1.37 (2) | C353—C355 | 1.45 (5) |
C139—O112 | 1.37 (2) | C353—C354 | 1.56 (6) |
C139—C140 | 1.39 (2) | C356—N307 | 1.56 (5) |
C140—C141 | 1.38 (2) | C357—C358 | 1.48 (2) |
C141—C142 | 1.503 (18) | C358—O320 | 1.25 (2) |
C142—N106 | 1.440 (15) | C358—N308 | 1.27 (2) |
C142—C166 | 1.534 (19) | C359—O321 | 1.386 (14) |
C143—O113 | 1.195 (13) | C359—O309 | 1.406 (13) |
C143—N106 | 1.325 (15) | C359—C363 | 1.496 (18) |
C144—O114 | 1.373 (15) | C360—O321 | 1.443 (15) |
C144—O102 | 1.393 (15) | C360—C364 | 1.485 (19) |
C144—C148 | 1.496 (17) | C360—C361 | 1.526 (19) |
C145—O114 | 1.434 (18) | C361—O322 | 1.398 (14) |
C145—C149 | 1.48 (2) | C361—O323 | 1.403 (15) |
C145—C146 | 1.53 (2) | C361—C362 | 1.526 (18) |
C146—O115 | 1.401 (19) | C362—N309 | 1.486 (18) |
C146—C147 | 1.51 (2) | C362—C365 | 1.501 (17) |
C147—O116 | 1.415 (17) | C362—C363 | 1.546 (16) |
C147—C148 | 1.500 (19) | C366—O325 | 1.238 (15) |
C148—O117 | 1.437 (16) | C366—O324 | 1.254 (15) |
C149—O118 | 1.40 (2) | C401—C406 | 1.368 (16) |
C150—O119 | 1.21 (3) | C401—C402 | 1.385 (17) |
C150—N101 | 1.36 (2) | C401—Cl41 | 1.703 (14) |
C150—C151 | 1.49 (3) | C402—C403 | 1.339 (17) |
C151—N107 | 1.46 (3) | C402—O401 | 1.390 (14) |
C151—C152 | 1.50 (3) | C403—C404 | 1.404 (15) |
C152—C153 | 1.42 (5) | C404—C405 | 1.333 (17) |
C153—C155 | 1.44 (5) | C405—C406 | 1.380 (18) |
C153—C154 | 1.56 (5) | C405—C429 | 1.527 (16) |
C156—N107 | 1.53 (4) | C407—C408 | 1.364 (17) |
C157—C158 | 1.498 (19) | C407—O402 | 1.367 (14) |
C158—O120 | 1.247 (18) | C407—C412 | 1.380 (16) |
C158—N108 | 1.26 (2) | C408—C409 | 1.387 (16) |
C159—O121 | 1.389 (13) | C408—O403 | 1.389 (14) |
C159—O109 | 1.418 (13) | C409—C410 | 1.349 (15) |
C159—C163 | 1.513 (16) | C410—C411 | 1.352 (16) |
C160—O121 | 1.431 (14) | C410—C424 | 1.549 (15) |
C160—C164 | 1.473 (18) | C411—C412 | 1.403 (16) |
C160—C161 | 1.540 (18) | C412—O401 | 1.362 (14) |
C161—O123 | 1.385 (14) | C413—C414 | 1.358 (15) |
C161—O122 | 1.408 (14) | C413—C418 | 1.388 (17) |
C161—C162 | 1.515 (17) | C413—Cl42 | 1.711 (14) |
C162—N109 | 1.486 (16) | C414—C415 | 1.370 (17) |
C162—C165 | 1.487 (16) | C415—C416 | 1.387 (18) |
C162—C163 | 1.540 (15) | C415—C419 | 1.513 (17) |
C166—O125 | 1.242 (15) | C416—C417 | 1.370 (18) |
C166—O124 | 1.251 (15) | C417—C418 | 1.376 (18) |
C201—C206 | 1.364 (15) | C418—O403 | 1.394 (14) |
C201—C202 | 1.392 (16) | C419—O404 | 1.417 (16) |
C201—Cl21 | 1.713 (12) | C419—C420 | 1.569 (16) |
C202—C203 | 1.329 (15) | C420—N401 | 1.455 (17) |
C202—O201 | 1.378 (13) | C420—C421 | 1.504 (18) |
C203—C204 | 1.396 (15) | C421—O405 | 1.216 (15) |
C204—C205 | 1.357 (16) | C421—N402 | 1.315 (16) |
C205—C206 | 1.370 (15) | C422—N402 | 1.437 (16) |
C205—C229 | 1.528 (14) | C422—C423 | 1.498 (18) |
C207—C212 | 1.371 (15) | C422—C457 | 1.506 (18) |
C207—C208 | 1.373 (16) | C423—O406 | 1.237 (15) |
C207—O202 | 1.378 (14) | C423—N403 | 1.334 (16) |
C208—O203 | 1.384 (13) | C424—N403 | 1.437 (16) |
C208—C209 | 1.384 (16) | C424—C425 | 1.515 (16) |
C209—C210 | 1.348 (15) | C425—O407 | 1.221 (15) |
C210—C211 | 1.357 (15) | C425—N404 | 1.337 (16) |
C210—C224 | 1.532 (15) | C426—N404 | 1.412 (14) |
C211—C212 | 1.381 (15) | C426—C430 | 1.528 (16) |
C212—O201 | 1.380 (14) | C426—C427 | 1.541 (19) |
C213—C214 | 1.360 (15) | C427—O408 | 1.224 (14) |
C213—C218 | 1.380 (16) | C427—N405 | 1.325 (16) |
C213—Cl22 | 1.714 (13) | C428—N405 | 1.457 (16) |
C214—C215 | 1.380 (17) | C428—C443 | 1.516 (16) |
C215—C216 | 1.371 (18) | C428—C429 | 1.534 (15) |
C215—C219 | 1.518 (17) | C429—O409 | 1.411 (16) |
C216—C217 | 1.390 (18) | C430—C435 | 1.388 (19) |
C217—C218 | 1.371 (18) | C430—C431 | 1.39 (2) |
C218—O203 | 1.379 (14) | C431—C432 | 1.365 (18) |
C219—O204 | 1.417 (16) | C432—C433 | 1.39 (2) |
C219—C220 | 1.559 (18) | C433—O410 | 1.360 (17) |
C220—N201 | 1.435 (19) | C433—C434 | 1.40 (2) |
C220—C221 | 1.516 (18) | C434—C435 | 1.394 (18) |
C221—O205 | 1.217 (15) | C434—C436 | 1.49 (2) |
C221—N202 | 1.307 (16) | C436—C437 | 1.37 (2) |
C222—N202 | 1.447 (16) | C436—C441 | 1.39 (2) |
C222—C257 | 1.506 (18) | C437—O411 | 1.36 (2) |
C222—C223 | 1.521 (16) | C437—C438 | 1.38 (2) |
C223—O206 | 1.236 (14) | C438—C439 | 1.36 (3) |
C223—N203 | 1.315 (15) | C439—O412 | 1.38 (2) |
C224—N203 | 1.445 (14) | C439—C440 | 1.38 (3) |
C224—C225 | 1.522 (15) | C440—C441 | 1.39 (2) |
C225—O207 | 1.213 (13) | C441—C442 | 1.49 (2) |
C225—N204 | 1.334 (13) | C442—N406 | 1.438 (17) |
C226—N204 | 1.407 (13) | C442—C466 | 1.54 (2) |
C226—C230 | 1.521 (14) | C443—O413 | 1.196 (15) |
C226—C227 | 1.531 (15) | C443—N406 | 1.339 (18) |
C227—O208 | 1.236 (12) | C444—O402 | 1.393 (14) |
C227—N205 | 1.307 (14) | C444—O414 | 1.399 (14) |
C228—N205 | 1.464 (13) | C444—C448 | 1.494 (15) |
C228—C243 | 1.505 (15) | C445—O414 | 1.427 (16) |
C228—C229 | 1.527 (13) | C445—C449 | 1.496 (18) |
C229—O209 | 1.415 (13) | C445—C446 | 1.524 (16) |
C230—C231 | 1.378 (15) | C446—O415 | 1.428 (15) |
C230—C235 | 1.382 (16) | C446—C447 | 1.513 (16) |
C231—C232 | 1.368 (15) | C447—O416 | 1.415 (14) |
C232—C233 | 1.394 (16) | C447—C448 | 1.504 (16) |
C233—O210 | 1.351 (14) | C448—O417 | 1.414 (14) |
C233—C234 | 1.403 (16) | C449—O418 | 1.405 (18) |
C234—C235 | 1.375 (15) | C450—O419 | 1.22 (2) |
C234—C236 | 1.485 (17) | C450—N401 | 1.343 (19) |
C236—C237 | 1.375 (17) | C450—C451 | 1.50 (3) |
C236—C241 | 1.390 (18) | C451—N407 | 1.48 (3) |
C237—O211 | 1.367 (17) | C451—C452 | 1.54 (3) |
C237—C238 | 1.391 (18) | C452—C453 | 1.43 (4) |
C238—C239 | 1.35 (2) | C453—C455 | 1.42 (4) |
C239—O212 | 1.372 (16) | C453—C454 | 1.52 (4) |
C239—C240 | 1.398 (18) | C456—N407 | 1.55 (3) |
C240—C241 | 1.384 (17) | C457—C458 | 1.46 (2) |
C241—C242 | 1.510 (17) | C458—O420 | 1.226 (17) |
C242—N206 | 1.410 (14) | C458—N408 | 1.282 (19) |
C242—C266 | 1.513 (18) | C459—O421 | 1.390 (17) |
C243—O213 | 1.209 (12) | C459—O409 | 1.425 (14) |
C243—N206 | 1.320 (14) | C459—C463 | 1.50 (2) |
C244—O214 | 1.387 (15) | C460—O421 | 1.453 (17) |
C244—O202 | 1.412 (15) | C460—C464 | 1.49 (2) |
C244—C248 | 1.498 (16) | C460—C461 | 1.53 (2) |
C245—O214 | 1.438 (16) | C461—O423 | 1.385 (18) |
C245—C249 | 1.49 (2) | C461—O422 | 1.418 (17) |
C245—C246 | 1.508 (17) | C461—C462 | 1.53 (2) |
C246—O215 | 1.387 (15) | C462—C465 | 1.47 (2) |
C246—C247 | 1.489 (18) | C462—N409 | 1.48 (2) |
C247—O216 | 1.406 (15) | C462—C463 | 1.545 (18) |
C247—C248 | 1.494 (17) | C466—O425 | 1.24 (2) |
C248—O217 | 1.430 (15) | C466—O424 | 1.25 (2) |
C249—O218 | 1.408 (18) | C11M—C12M | 1.53 (3) |
C250—O219 | 1.22 (3) | C12M—O11M | 1.42 (2) |
C250—N201 | 1.36 (2) | C12M—C13M | 1.52 (3) |
C250—C251 | 1.51 (3) | C12M—C16M | 1.57 (4) |
C251—N207 | 1.48 (3) | C13M—C14M | 1.52 (5) |
C251—C252 | 1.55 (4) | C14M—O12M | 1.40 (4) |
C252—C253 | 1.45 (4) | C14M—C15M | 1.54 (6) |
C253—C255 | 1.45 (5) | C21M—C22M | 1.53 (3) |
C253—C254 | 1.55 (5) | C22M—O21M | 1.41 (3) |
C256—N207 | 1.53 (4) | C22M—C23M | 1.51 (3) |
C257—C258 | 1.48 (2) | C22M—C26M | 1.54 (3) |
C258—O220 | 1.232 (19) | C23M—C24M | 1.53 (4) |
C258—N208 | 1.29 (2) | C24M—O22M | 1.39 (4) |
C259—O221 | 1.372 (14) | C24M—C25M | 1.53 (4) |
C259—O209 | 1.433 (13) | C31M—C32M | 1.51 (3) |
C259—C263 | 1.502 (17) | C32M—O31M | 1.37 (2) |
C260—O221 | 1.451 (14) | C32M—C36M | 1.56 (3) |
C260—C264 | 1.480 (18) | C32M—C33M | 1.57 (3) |
C260—C261 | 1.519 (18) | C33M—C34M | 1.53 (4) |
C261—O223 | 1.388 (15) | C34M—O32M | 1.42 (4) |
C261—O222 | 1.409 (15) | C34M—C35M | 1.55 (6) |
C261—C262 | 1.521 (18) | C11C—O12C | 1.29 (4) |
C262—N209 | 1.485 (16) | C11C—O11C | 1.30 (4) |
C262—C265 | 1.493 (17) | C11C—C12C | 1.50 (5) |
C262—C263 | 1.547 (16) | C12C—C13C | 1.50 (5) |
C266—O225 | 1.239 (15) | C13C—C14C | 1.51 (5) |
C266—O224 | 1.246 (15) | C13C—C16C | 1.51 (5) |
C301—C306 | 1.373 (16) | C13C—O17C | 1.56 (4) |
C301—C302 | 1.382 (17) | C14C—C15C | 1.51 (5) |
C301—Cl31 | 1.711 (14) | C15C—O13C | 1.28 (5) |
C302—C303 | 1.354 (17) | C15C—O14C | 1.30 (5) |
C302—O301 | 1.378 (14) | C16C—O15C | 1.26 (3) |
C303—C304 | 1.391 (16) | C16C—O16C | 1.28 (3) |
C304—C305 | 1.352 (17) | C21C—O22C | 1.27 (2) |
C305—C306 | 1.366 (18) | C21C—O21C | 1.29 (2) |
C305—C329 | 1.530 (15) | C21C—C22C | 1.50 (3) |
C307—O302 | 1.371 (14) | C22C—C23C | 1.52 (4) |
C307—C312 | 1.376 (16) | C23C—C26C | 1.50 (5) |
C307—C308 | 1.377 (16) | C23C—C24C | 1.52 (4) |
C308—C309 | 1.365 (16) | C23C—O27C | 1.54 (4) |
C308—O303 | 1.389 (14) | C24C—C25C | 1.51 (5) |
C309—C310 | 1.351 (15) | C25C—O24C | 1.29 (4) |
C310—C311 | 1.345 (16) | C25C—O23C | 1.30 (4) |
C310—C324 | 1.541 (16) | C26C—O26C | 1.29 (4) |
C311—C312 | 1.393 (16) | C26C—O25C | 1.30 (4) |
C312—O301 | 1.367 (14) | C11X—O12X | 1.26 (2) |
C313—C314 | 1.363 (16) | C11X—O11X | 1.30 (3) |
C313—C318 | 1.374 (18) | C11X—C12X | 1.52 (3) |
C313—Cl32 | 1.714 (15) | C21X—O21X | 1.27 (3) |
C314—C315 | 1.39 (2) | C21X—O22X | 1.28 (3) |
C315—C316 | 1.38 (2) | C21X—C22X | 1.52 (3) |
C315—C319 | 1.524 (19) | C31X—O32X | 1.26 (3) |
C316—C317 | 1.377 (19) | C31X—O31X | 1.28 (3) |
C317—C318 | 1.372 (19) | C31X—C32X | 1.53 (3) |
C106—C101—C102 | 120.1 (9) | C313—C318—O303 | 120.1 (11) |
C106—C101—Cl11 | 120.8 (9) | O304—C319—C315 | 108.9 (12) |
C102—C101—Cl11 | 119.0 (8) | O304—C319—C320 | 107.7 (12) |
C103—C102—C101 | 120.6 (10) | C315—C319—C320 | 110.2 (10) |
C103—C102—O101 | 118.6 (9) | N301—C320—C321 | 114.8 (13) |
C101—C102—O101 | 120.8 (9) | N301—C320—C319 | 113.7 (14) |
C102—C103—C104 | 119.1 (10) | C321—C320—C319 | 111.2 (11) |
C105—C104—C103 | 120.1 (9) | O305—C321—N302 | 122.5 (14) |
C104—C105—C106 | 119.9 (9) | O305—C321—C320 | 118.2 (13) |
C104—C105—C129 | 122.1 (9) | N302—C321—C320 | 119.3 (14) |
C106—C105—C129 | 117.8 (9) | N302—C322—C323 | 115.4 (10) |
C101—C106—C105 | 119.8 (10) | N302—C322—C357 | 110.9 (13) |
C108—C107—C112 | 118.0 (9) | C323—C322—C357 | 108.2 (10) |
C108—C107—O102 | 120.6 (8) | O306—C323—N303 | 121.4 (11) |
C112—C107—O102 | 121.4 (9) | O306—C323—C322 | 117.7 (11) |
C107—C108—C109 | 121.6 (9) | N303—C323—C322 | 120.9 (13) |
C107—C108—O103 | 115.3 (9) | N303—C324—C325 | 109.6 (9) |
C109—C108—O103 | 123.0 (9) | N303—C324—C310 | 113.0 (8) |
C110—C109—C108 | 119.0 (9) | C325—C324—C310 | 107.2 (7) |
C111—C110—C109 | 120.9 (9) | O307—C325—N304 | 123.3 (10) |
C111—C110—C124 | 120.2 (8) | O307—C325—C324 | 122.4 (10) |
C109—C110—C124 | 118.8 (9) | N304—C325—C324 | 114.3 (10) |
C110—C111—C112 | 119.6 (9) | N304—C326—C330 | 119.8 (7) |
O101—C112—C107 | 115.9 (9) | N304—C326—C327 | 106.1 (9) |
O101—C112—C111 | 123.4 (8) | C330—C326—C327 | 103.1 (7) |
C107—C112—C111 | 120.7 (9) | O308—C327—N305 | 121.8 (10) |
C114—C113—C118 | 119.6 (11) | O308—C327—C326 | 118.7 (9) |
C114—C113—Cl12 | 122.0 (9) | N305—C327—C326 | 119.5 (9) |
C118—C113—Cl12 | 118.3 (8) | N305—C328—C343 | 108.9 (8) |
C113—C114—C115 | 119.3 (11) | N305—C328—C329 | 110.0 (9) |
C114—C115—C116 | 121.4 (11) | C343—C328—C329 | 115.8 (8) |
C114—C115—C119 | 117.0 (11) | O309—C329—C328 | 104.0 (8) |
C116—C115—C119 | 121.5 (12) | O309—C329—C305 | 114.0 (9) |
C115—C116—C117 | 119.0 (12) | C328—C329—C305 | 107.2 (8) |
C118—C117—C116 | 119.6 (12) | C335—C330—C331 | 118.9 (9) |
C117—C118—C113 | 121.0 (10) | C335—C330—C326 | 119.9 (9) |
C117—C118—O103 | 118.3 (10) | C331—C330—C326 | 121.2 (10) |
C113—C118—O103 | 120.7 (10) | C332—C331—C330 | 119.3 (10) |
O104—C119—C115 | 112.4 (10) | C331—C332—C333 | 121.2 (9) |
O104—C119—C120 | 107.0 (10) | O310—C333—C332 | 122.1 (9) |
C115—C119—C120 | 111.0 (9) | O310—C333—C334 | 117.3 (9) |
N101—C120—C121 | 114.0 (10) | C332—C333—C334 | 120.6 (9) |
N101—C120—C119 | 114.6 (11) | C335—C334—C333 | 116.6 (10) |
C121—C120—C119 | 110.6 (10) | C335—C334—C336 | 121.1 (8) |
O105—C121—N102 | 124.0 (10) | C333—C334—C336 | 122.3 (8) |
O105—C121—C120 | 115.7 (10) | C334—C335—C330 | 123.0 (9) |
N102—C121—C120 | 120.3 (11) | C337—C336—C341 | 118.0 (10) |
N102—C122—C123 | 115.6 (8) | C337—C336—C334 | 119.1 (10) |
N102—C122—C157 | 110.3 (10) | C341—C336—C334 | 122.9 (10) |
C123—C122—C157 | 108.0 (9) | O311—C337—C336 | 118.5 (10) |
O106—C123—N103 | 123.8 (9) | O311—C337—C338 | 119.4 (12) |
O106—C123—C122 | 118.2 (10) | C336—C337—C338 | 122.0 (13) |
N103—C123—C122 | 118.0 (10) | C339—C338—C337 | 119.0 (13) |
N103—C124—C125 | 109.3 (8) | C338—C339—O312 | 120.7 (13) |
N103—C124—C110 | 112.7 (7) | C338—C339—C340 | 121.2 (11) |
C125—C124—C110 | 107.0 (7) | O312—C339—C340 | 118.2 (13) |
O107—C125—N104 | 123.7 (10) | C341—C340—C339 | 119.1 (13) |
O107—C125—C124 | 122.2 (9) | C336—C341—C340 | 120.7 (12) |
N104—C125—C124 | 114.1 (9) | C336—C341—C342 | 118.7 (10) |
N104—C126—C130 | 118.8 (7) | C340—C341—C342 | 120.5 (11) |
N104—C126—C127 | 109.1 (8) | N306—C342—C341 | 111.7 (9) |
C130—C126—C127 | 103.2 (7) | N306—C342—C366 | 111.8 (9) |
O108—C127—N105 | 121.6 (9) | C341—C342—C366 | 112.5 (8) |
O108—C127—C126 | 116.9 (9) | O313—C343—N306 | 123.9 (10) |
N105—C127—C126 | 121.4 (9) | O313—C343—C328 | 121.2 (10) |
N105—C128—C143 | 108.4 (8) | N306—C343—C328 | 114.8 (9) |
N105—C128—C129 | 109.3 (8) | O314—C344—O302 | 106.5 (9) |
C143—C128—C129 | 116.2 (8) | O314—C344—C348 | 108.9 (10) |
O109—C129—C128 | 103.0 (7) | O302—C344—C348 | 108.0 (10) |
O109—C129—C105 | 114.0 (8) | O314—C345—C349 | 106.1 (13) |
C128—C129—C105 | 107.4 (8) | O314—C345—C346 | 108.5 (11) |
C131—C130—C135 | 118.5 (10) | C349—C345—C346 | 114.9 (13) |
C131—C130—C126 | 121.7 (10) | O315—C346—C347 | 110.8 (14) |
C135—C130—C126 | 119.6 (10) | O315—C346—C345 | 109.1 (12) |
C132—C131—C130 | 121.8 (13) | C347—C346—C345 | 112.4 (12) |
C131—C132—C133 | 120.5 (13) | O316—C347—C346 | 110.6 (12) |
O110—C133—C132 | 121.6 (14) | O316—C347—C348 | 110.9 (11) |
O110—C133—C134 | 118.6 (13) | C346—C347—C348 | 109.6 (11) |
C132—C133—C134 | 119.8 (11) | O317—C348—C344 | 112.8 (9) |
C135—C134—C133 | 118.4 (12) | O317—C348—C347 | 108.3 (10) |
C135—C134—C136 | 119.9 (12) | C344—C348—C347 | 109.2 (10) |
C133—C134—C136 | 121.7 (10) | O318—C349—C345 | 114.1 (12) |
C134—C135—C130 | 120.7 (12) | O319—C350—N301 | 123 (2) |
C137—C136—C141 | 118.5 (12) | O319—C350—C351 | 121 (2) |
C137—C136—C134 | 118.2 (12) | N301—C350—C351 | 115 (2) |
C141—C136—C134 | 123.4 (10) | N307—C351—C350 | 106 (2) |
O111—C137—C136 | 119.7 (13) | N307—C351—C352 | 115 (2) |
O111—C137—C138 | 119.0 (13) | C350—C351—C352 | 115 (3) |
C136—C137—C138 | 121.2 (14) | C353—C352—C351 | 118 (3) |
C139—C138—C137 | 119.9 (14) | C352—C353—C355 | 113 (4) |
C138—C139—O112 | 122.0 (14) | C352—C353—C354 | 111 (4) |
C138—C139—C140 | 120.5 (14) | C355—C353—C354 | 94 (3) |
O112—C139—C140 | 117.6 (16) | C358—C357—C322 | 114.4 (13) |
C141—C140—C139 | 119.1 (15) | O320—C358—N308 | 120.5 (15) |
C140—C141—C136 | 120.7 (12) | O320—C358—C357 | 118.8 (15) |
C140—C141—C142 | 120.7 (12) | N308—C358—C357 | 120.7 (14) |
C136—C141—C142 | 118.6 (11) | O321—C359—O309 | 113.4 (9) |
N106—C142—C141 | 110.7 (9) | O321—C359—C363 | 113.9 (9) |
N106—C142—C166 | 111.7 (9) | O309—C359—C363 | 106.2 (8) |
C141—C142—C166 | 112.9 (9) | O321—C360—C364 | 106.9 (10) |
O113—C143—N106 | 124.0 (9) | O321—C360—C361 | 107.9 (10) |
O113—C143—C128 | 122.3 (9) | C364—C360—C361 | 114.3 (11) |
N106—C143—C128 | 113.6 (9) | O322—C361—O323 | 110.2 (9) |
O114—C144—O102 | 106.8 (9) | O322—C361—C362 | 107.5 (9) |
O114—C144—C148 | 109.2 (9) | O323—C361—C362 | 104.6 (10) |
O102—C144—C148 | 109.2 (10) | O322—C361—C360 | 110.0 (10) |
O114—C145—C149 | 106.2 (13) | O323—C361—C360 | 112.7 (9) |
O114—C145—C146 | 109.1 (11) | C362—C361—C360 | 111.6 (10) |
C149—C145—C146 | 112.5 (13) | N309—C362—C365 | 108.1 (10) |
O115—C146—C147 | 108.5 (13) | N309—C362—C361 | 107.3 (10) |
O115—C146—C145 | 110.3 (13) | C365—C362—C361 | 114.2 (11) |
C147—C146—C145 | 111.5 (11) | N309—C362—C363 | 107.6 (10) |
O116—C147—C148 | 111.8 (11) | C365—C362—C363 | 112.5 (10) |
O116—C147—C146 | 109.3 (11) | C361—C362—C363 | 106.8 (9) |
C148—C147—C146 | 107.5 (11) | C359—C363—C362 | 112.0 (10) |
O117—C148—C144 | 112.5 (9) | O325—C366—O324 | 125.0 (12) |
O117—C148—C147 | 107.5 (10) | O325—C366—C342 | 118.8 (10) |
C144—C148—C147 | 109.5 (10) | O324—C366—C342 | 116.2 (10) |
O118—C149—C145 | 118.1 (14) | C350—N301—C320 | 118.9 (18) |
O119—C150—N101 | 124.2 (19) | C321—N302—C322 | 120.6 (13) |
O119—C150—C151 | 123.0 (18) | C323—N303—C324 | 121.2 (11) |
N101—C150—C151 | 113 (2) | C325—N304—C326 | 119.7 (10) |
N107—C151—C150 | 110 (2) | C327—N305—C328 | 128.4 (10) |
N107—C151—C152 | 114.9 (19) | C343—N306—C342 | 118.6 (9) |
C150—C151—C152 | 118 (2) | C351—N307—C356 | 104 (2) |
C153—C152—C151 | 123 (3) | C312—O301—C302 | 115.6 (7) |
C152—C153—C155 | 117 (3) | C307—O302—C344 | 114.1 (8) |
C152—C153—C154 | 106 (4) | C308—O303—C318 | 114.0 (7) |
C155—C153—C154 | 100 (3) | C359—O309—C329 | 114.1 (8) |
C158—C157—C122 | 112.4 (11) | C344—O314—C345 | 111.8 (10) |
O120—C158—N108 | 120.1 (13) | C359—O321—C360 | 116.0 (8) |
O120—C158—C157 | 117.9 (13) | C406—C401—C402 | 119.2 (11) |
N108—C158—C157 | 122.0 (12) | C406—C401—Cl41 | 120.7 (10) |
O121—C159—O109 | 112.9 (8) | C402—C401—Cl41 | 120.1 (9) |
O121—C159—C163 | 112.8 (8) | C403—C402—C401 | 120.7 (10) |
O109—C159—C163 | 107.4 (8) | C403—C402—O401 | 119.2 (10) |
O121—C160—C164 | 106.5 (10) | C401—C402—O401 | 120.0 (10) |
O121—C160—C161 | 107.7 (9) | C402—C403—C404 | 119.5 (11) |
C164—C160—C161 | 115.1 (10) | C405—C404—C403 | 120.0 (10) |
O123—C161—O122 | 108.2 (9) | C404—C405—C406 | 120.5 (10) |
O123—C161—C162 | 106.6 (9) | C404—C405—C429 | 122.7 (11) |
O122—C161—C162 | 110.3 (9) | C406—C405—C429 | 116.7 (11) |
O123—C161—C160 | 112.1 (9) | C401—C406—C405 | 119.8 (11) |
O122—C161—C160 | 109.4 (9) | C408—C407—O402 | 120.5 (9) |
C162—C161—C160 | 110.2 (9) | C408—C407—C412 | 119.0 (9) |
N109—C162—C165 | 106.7 (9) | O402—C407—C412 | 120.4 (10) |
N109—C162—C161 | 107.4 (9) | C407—C408—C409 | 120.9 (9) |
C165—C162—C161 | 113.0 (10) | C407—C408—O403 | 115.7 (9) |
N109—C162—C163 | 106.9 (9) | C409—C408—O403 | 123.4 (10) |
C165—C162—C163 | 114.7 (9) | C410—C409—C408 | 119.7 (10) |
C161—C162—C163 | 107.7 (9) | C409—C410—C411 | 121.0 (9) |
C159—C163—C162 | 111.4 (9) | C409—C410—C424 | 119.5 (10) |
O125—C166—O124 | 125.1 (12) | C411—C410—C424 | 119.5 (9) |
O125—C166—C142 | 120.5 (10) | C410—C411—C412 | 119.8 (9) |
O124—C166—C142 | 114.5 (10) | O401—C412—C407 | 117.4 (9) |
C150—N101—C120 | 119.3 (15) | O401—C412—C411 | 123.1 (9) |
C121—N102—C122 | 120.3 (10) | C407—C412—C411 | 119.5 (10) |
C123—N103—C124 | 119.0 (9) | C414—C413—C418 | 120.2 (11) |
C125—N104—C126 | 121.1 (9) | C414—C413—Cl42 | 121.2 (9) |
C127—N105—C128 | 127.3 (9) | C418—C413—Cl42 | 118.5 (8) |
C143—N106—C142 | 117.8 (9) | C413—C414—C415 | 119.4 (11) |
C151—N107—C156 | 109 (2) | C414—C415—C416 | 120.4 (10) |
C112—O101—C102 | 116.1 (7) | C414—C415—C419 | 118.2 (10) |
C107—O102—C144 | 116.0 (8) | C416—C415—C419 | 121.4 (11) |
C108—O103—C118 | 113.4 (7) | C417—C416—C415 | 120.7 (12) |
C159—O109—C129 | 113.4 (7) | C416—C417—C418 | 118.2 (11) |
C144—O114—C145 | 111.3 (10) | C417—C418—C413 | 121.0 (10) |
C159—O121—C160 | 116.6 (8) | C417—C418—O403 | 118.6 (10) |
C206—C201—C202 | 119.9 (9) | C413—C418—O403 | 120.4 (11) |
C206—C201—Cl21 | 120.7 (8) | O404—C419—C415 | 110.4 (10) |
C202—C201—Cl21 | 119.3 (8) | O404—C419—C420 | 108.2 (9) |
C203—C202—O201 | 119.4 (9) | C415—C419—C420 | 112.6 (8) |
C203—C202—C201 | 119.7 (9) | N401—C420—C421 | 113.9 (10) |
O201—C202—C201 | 120.9 (9) | N401—C420—C419 | 112.7 (10) |
C202—C203—C204 | 121.2 (10) | C421—C420—C419 | 110.7 (9) |
C205—C204—C203 | 118.5 (9) | O405—C421—N402 | 122.2 (11) |
C204—C205—C206 | 120.9 (9) | O405—C421—C420 | 118.2 (11) |
C204—C205—C229 | 121.3 (9) | N402—C421—C420 | 119.6 (11) |
C206—C205—C229 | 117.6 (9) | N402—C422—C423 | 114.6 (9) |
C201—C206—C205 | 119.5 (10) | N402—C422—C457 | 110.4 (11) |
C212—C207—C208 | 118.9 (9) | C423—C422—C457 | 108.6 (9) |
C212—C207—O202 | 121.3 (9) | O406—C423—N403 | 122.6 (10) |
C208—C207—O202 | 119.8 (8) | O406—C423—C422 | 120.8 (10) |
C207—C208—O203 | 116.0 (9) | N403—C423—C422 | 116.6 (11) |
C207—C208—C209 | 119.7 (9) | N403—C424—C425 | 110.6 (9) |
O203—C208—C209 | 124.3 (9) | N403—C424—C410 | 113.2 (9) |
C210—C209—C208 | 120.6 (10) | C425—C424—C410 | 106.6 (8) |
C209—C210—C211 | 120.6 (9) | O407—C425—N404 | 123.6 (10) |
C209—C210—C224 | 119.3 (9) | O407—C425—C424 | 121.0 (10) |
C211—C210—C224 | 120.1 (8) | N404—C425—C424 | 115.4 (10) |
C210—C211—C212 | 119.3 (9) | N404—C426—C430 | 118.5 (8) |
C207—C212—O201 | 117.1 (9) | N404—C426—C427 | 106.0 (9) |
C207—C212—C211 | 120.8 (10) | C430—C426—C427 | 102.4 (8) |
O201—C212—C211 | 122.1 (8) | O408—C427—N405 | 121.1 (12) |
C214—C213—C218 | 120.0 (10) | O408—C427—C426 | 119.5 (10) |
C214—C213—Cl22 | 121.0 (9) | N405—C427—C426 | 119.4 (10) |
C218—C213—Cl22 | 118.9 (8) | N405—C428—C443 | 107.2 (9) |
C213—C214—C215 | 119.1 (11) | N405—C428—C429 | 109.4 (9) |
C216—C215—C214 | 121.4 (10) | C443—C428—C429 | 117.6 (9) |
C216—C215—C219 | 121.3 (11) | O409—C429—C405 | 113.9 (10) |
C214—C215—C219 | 117.3 (10) | O409—C429—C428 | 103.4 (9) |
C215—C216—C217 | 119.4 (11) | C405—C429—C428 | 106.2 (9) |
C218—C217—C216 | 118.7 (11) | C435—C430—C431 | 120.4 (10) |
C217—C218—O203 | 118.4 (10) | C435—C430—C426 | 118.8 (11) |
C217—C218—C213 | 121.3 (10) | C431—C430—C426 | 120.7 (11) |
O203—C218—C213 | 120.3 (10) | C432—C431—C430 | 120.9 (13) |
O204—C219—C215 | 109.6 (10) | C431—C432—C433 | 118.6 (13) |
O204—C219—C220 | 107.4 (9) | O410—C433—C432 | 121.0 (13) |
C215—C219—C220 | 110.7 (9) | O410—C433—C434 | 117.2 (13) |
N201—C220—C221 | 115.0 (11) | C432—C433—C434 | 121.8 (11) |
N201—C220—C219 | 113.3 (11) | C435—C434—C433 | 118.4 (13) |
C221—C220—C219 | 111.7 (9) | C435—C434—C436 | 118.0 (12) |
O205—C221—N202 | 124.7 (11) | C433—C434—C436 | 123.6 (10) |
O205—C221—C220 | 116.7 (10) | C430—C435—C434 | 119.4 (13) |
N202—C221—C220 | 118.6 (11) | C437—C436—C441 | 119.1 (13) |
N202—C222—C257 | 109.3 (11) | C437—C436—C434 | 119.5 (13) |
N202—C222—C223 | 114.3 (9) | C441—C436—C434 | 121.4 (12) |
C257—C222—C223 | 108.3 (9) | O411—C437—C436 | 121.0 (14) |
O206—C223—N203 | 123.0 (10) | O411—C437—C438 | 117.5 (15) |
O206—C223—C222 | 119.0 (10) | C436—C437—C438 | 121.6 (16) |
N203—C223—C222 | 118.0 (11) | C439—C438—C437 | 118.9 (17) |
N203—C224—C225 | 109.6 (8) | C438—C439—O412 | 122.0 (16) |
N203—C224—C210 | 113.5 (8) | C438—C439—C440 | 121.0 (15) |
C225—C224—C210 | 106.7 (7) | O412—C439—C440 | 117.0 (16) |
O207—C225—N204 | 123.8 (9) | C439—C440—C441 | 119.6 (16) |
O207—C225—C224 | 121.4 (9) | C440—C441—C436 | 119.8 (15) |
N204—C225—C224 | 114.7 (9) | C440—C441—C442 | 119.6 (15) |
N204—C226—C230 | 118.6 (7) | C436—C441—C442 | 120.6 (13) |
N204—C226—C227 | 109.0 (8) | N406—C442—C441 | 112.1 (11) |
C230—C226—C227 | 104.5 (6) | N406—C442—C466 | 113.4 (11) |
O208—C227—N205 | 121.5 (9) | C441—C442—C466 | 113.2 (10) |
O208—C227—C226 | 117.5 (9) | O413—C443—N406 | 124.0 (10) |
N205—C227—C226 | 120.9 (9) | O413—C443—C428 | 123.2 (11) |
N205—C228—C243 | 109.2 (7) | N406—C443—C428 | 112.8 (11) |
N205—C228—C229 | 109.5 (7) | O402—C444—O414 | 106.8 (8) |
C243—C228—C229 | 116.8 (8) | O402—C444—C448 | 107.5 (9) |
O209—C229—C228 | 103.0 (7) | O414—C444—C448 | 111.2 (8) |
O209—C229—C205 | 113.5 (8) | O414—C445—C449 | 106.9 (10) |
C228—C229—C205 | 106.9 (8) | O414—C445—C446 | 107.8 (9) |
C231—C230—C235 | 119.6 (9) | C449—C445—C446 | 114.5 (9) |
C231—C230—C226 | 120.1 (9) | O415—C446—C447 | 109.1 (8) |
C235—C230—C226 | 120.1 (9) | O415—C446—C445 | 109.1 (9) |
C232—C231—C230 | 120.5 (10) | C447—C446—C445 | 109.6 (8) |
C231—C232—C233 | 119.7 (9) | O416—C447—C448 | 111.3 (9) |
O210—C233—C232 | 121.3 (9) | O416—C447—C446 | 107.9 (8) |
O210—C233—C234 | 118.2 (10) | C448—C447—C446 | 110.3 (8) |
C232—C233—C234 | 120.4 (9) | O417—C448—C444 | 111.9 (8) |
C235—C234—C233 | 118.1 (10) | O417—C448—C447 | 108.3 (8) |
C235—C234—C236 | 120.0 (9) | C444—C448—C447 | 109.9 (9) |
C233—C234—C236 | 121.9 (8) | O418—C449—C445 | 113.9 (11) |
C234—C235—C230 | 121.4 (9) | O419—C450—N401 | 122.0 (16) |
C237—C236—C241 | 118.8 (10) | O419—C450—C451 | 121.8 (15) |
C237—C236—C234 | 119.6 (10) | N401—C450—C451 | 116.3 (16) |
C241—C236—C234 | 121.6 (9) | N407—C451—C450 | 110.9 (15) |
O211—C237—C236 | 118.5 (10) | N407—C451—C452 | 108.9 (16) |
O211—C237—C238 | 120.8 (10) | C450—C451—C452 | 110.4 (16) |
C236—C237—C238 | 120.7 (12) | C453—C452—C451 | 116.4 (19) |
C239—C238—C237 | 120.2 (11) | C455—C453—C452 | 115 (3) |
C238—C239—O212 | 121.7 (11) | C455—C453—C454 | 105 (3) |
C238—C239—C240 | 120.5 (11) | C452—C453—C454 | 116 (3) |
O212—C239—C240 | 117.8 (12) | C458—C457—C422 | 114.9 (11) |
C241—C240—C239 | 118.9 (12) | O420—C458—N408 | 122.8 (13) |
C240—C241—C236 | 120.8 (10) | O420—C458—C457 | 123.8 (12) |
C240—C241—C242 | 119.0 (11) | N408—C458—C457 | 113.4 (12) |
C236—C241—C242 | 120.2 (9) | O421—C459—O409 | 110.3 (10) |
N206—C242—C241 | 112.1 (8) | O421—C459—C463 | 113.5 (11) |
N206—C242—C266 | 113.0 (9) | O409—C459—C463 | 107.5 (10) |
C241—C242—C266 | 112.9 (8) | O421—C460—C464 | 106.8 (13) |
O213—C243—N206 | 120.8 (9) | O421—C460—C461 | 107.5 (11) |
O213—C243—C228 | 121.5 (9) | C464—C460—C461 | 114.7 (14) |
N206—C243—C228 | 117.7 (8) | O423—C461—O422 | 102.5 (11) |
O214—C244—O202 | 107.0 (8) | O423—C461—C460 | 111.6 (13) |
O214—C244—C248 | 109.9 (8) | O422—C461—C460 | 110.5 (12) |
O202—C244—C248 | 106.4 (9) | O423—C461—C462 | 109.9 (13) |
O214—C245—C249 | 107.7 (10) | O422—C461—C462 | 109.6 (12) |
O214—C245—C246 | 108.1 (10) | C460—C461—C462 | 112.3 (12) |
C249—C245—C246 | 116.0 (9) | C465—C462—N409 | 106.5 (13) |
O215—C246—C247 | 109.5 (9) | C465—C462—C461 | 112.1 (13) |
O215—C246—C245 | 111.3 (10) | N409—C462—C461 | 108.2 (12) |
C247—C246—C245 | 111.3 (9) | C465—C462—C463 | 115.3 (12) |
O216—C247—C246 | 107.3 (8) | N409—C462—C463 | 107.3 (11) |
O216—C247—C248 | 110.6 (10) | C461—C462—C463 | 107.1 (12) |
C246—C247—C248 | 110.8 (9) | C459—C463—C462 | 113.0 (11) |
O217—C248—C247 | 109.5 (8) | O425—C466—O424 | 125.5 (14) |
O217—C248—C244 | 110.4 (8) | O425—C466—C442 | 118.3 (13) |
C247—C248—C244 | 109.7 (10) | O424—C466—C442 | 116.2 (14) |
O218—C249—C245 | 113.5 (12) | C450—N401—C420 | 119.5 (13) |
O219—C250—N201 | 124.9 (18) | C421—N402—C422 | 122.5 (11) |
O219—C250—C251 | 119 (2) | C423—N403—C424 | 120.4 (11) |
N201—C250—C251 | 116 (2) | C425—N404—C426 | 120.0 (10) |
N207—C251—C250 | 106 (2) | C427—N405—C428 | 128.2 (11) |
N207—C251—C252 | 108 (2) | C443—N406—C442 | 118.7 (12) |
C250—C251—C252 | 109 (2) | C451—N407—C456 | 110.3 (16) |
C253—C252—C251 | 113 (2) | C412—O401—C402 | 116.4 (7) |
C255—C253—C252 | 108 (3) | C407—O402—C444 | 116.6 (7) |
C255—C253—C254 | 99 (3) | C408—O403—C418 | 114.8 (7) |
C252—C253—C254 | 109 (4) | C429—O409—C459 | 115.4 (9) |
C258—C257—C222 | 113.8 (12) | C444—O414—C445 | 112.2 (8) |
O220—C258—N208 | 121.8 (14) | C459—O421—C460 | 116.1 (10) |
O220—C258—C257 | 122.4 (13) | O11M—C12M—C13M | 113 (2) |
N208—C258—C257 | 115.8 (14) | O11M—C12M—C11M | 110.5 (15) |
O221—C259—O209 | 111.2 (8) | C13M—C12M—C11M | 111 (2) |
O221—C259—C263 | 114.3 (9) | O11M—C12M—C16M | 108.4 (18) |
O209—C259—C263 | 106.6 (8) | C13M—C12M—C16M | 106.5 (18) |
O221—C260—C264 | 107.4 (10) | C11M—C12M—C16M | 107 (2) |
O221—C260—C261 | 107.8 (9) | C12M—C13M—C14M | 113 (2) |
C264—C260—C261 | 114.0 (10) | O12M—C14M—C13M | 114 (3) |
O223—C261—O222 | 102.8 (9) | O12M—C14M—C15M | 110 (4) |
O223—C261—C260 | 111.6 (10) | C13M—C14M—C15M | 110 (3) |
O222—C261—C260 | 110.8 (9) | O21M—C22M—C23M | 117 (2) |
O223—C261—C262 | 109.6 (10) | O21M—C22M—C21M | 108.5 (19) |
O222—C261—C262 | 110.0 (10) | C23M—C22M—C21M | 104.7 (16) |
C260—C261—C262 | 111.8 (9) | O21M—C22M—C26M | 110.3 (16) |
N209—C262—C265 | 107.2 (10) | C23M—C22M—C26M | 109 (2) |
N209—C262—C261 | 108.4 (10) | C21M—C22M—C26M | 107.1 (18) |
C265—C262—C261 | 113.4 (10) | C22M—C23M—C24M | 113 (2) |
N209—C262—C263 | 106.5 (9) | O22M—C24M—C25M | 110 (2) |
C265—C262—C263 | 114.3 (10) | O22M—C24M—C23M | 121 (3) |
C261—C262—C263 | 106.8 (9) | C25M—C24M—C23M | 109 (3) |
C259—C263—C262 | 112.3 (9) | O31M—C32M—C31M | 119.5 (13) |
O225—C266—O224 | 126.5 (11) | O31M—C32M—C36M | 120.9 (15) |
O225—C266—C242 | 116.1 (10) | C31M—C32M—C36M | 104 (2) |
O224—C266—C242 | 117.4 (10) | O31M—C32M—C33M | 107 (2) |
C250—N201—C220 | 117.0 (16) | C31M—C32M—C33M | 106.8 (18) |
C221—N202—C222 | 120.9 (10) | C36M—C32M—C33M | 95.6 (15) |
C223—N203—C224 | 121.4 (9) | C34M—C33M—C32M | 112.3 (19) |
C225—N204—C226 | 121.7 (9) | O32M—C34M—C33M | 122 (3) |
C227—N205—C228 | 127.9 (8) | O32M—C34M—C35M | 107 (3) |
C243—N206—C242 | 121.6 (8) | C33M—C34M—C35M | 109 (3) |
C251—N207—C256 | 114 (2) | O12C—C11C—O11C | 124 (4) |
C202—O201—C212 | 116.8 (7) | O12C—C11C—C12C | 119 (4) |
C207—O202—C244 | 116.0 (7) | O11C—C11C—C12C | 117 (4) |
C218—O203—C208 | 115.2 (7) | C11C—C12C—C13C | 116 (3) |
C229—O209—C259 | 115.0 (7) | C12C—C13C—C14C | 110 (3) |
C244—O214—C245 | 112.8 (8) | C12C—C13C—C16C | 115 (3) |
C259—O221—C260 | 115.7 (8) | C14C—C13C—C16C | 116 (3) |
C306—C301—C302 | 119.9 (11) | C12C—C13C—O17C | 108 (3) |
C306—C301—Cl31 | 119.8 (10) | C14C—C13C—O17C | 104 (3) |
C302—C301—Cl31 | 120.3 (9) | C16C—C13C—O17C | 104 (3) |
C303—C302—O301 | 119.7 (10) | C13C—C14C—C15C | 111 (4) |
C303—C302—C301 | 120.0 (10) | O13C—C15C—O14C | 125 (3) |
O301—C302—C301 | 120.3 (10) | O13C—C15C—C14C | 116 (4) |
C302—C303—C304 | 120.0 (11) | O14C—C15C—C14C | 119 (4) |
C305—C304—C303 | 119.4 (10) | O15C—C16C—O16C | 129 (3) |
C304—C305—C306 | 121.0 (10) | O15C—C16C—C13C | 117 (3) |
C304—C305—C329 | 121.0 (10) | O16C—C16C—C13C | 114 (3) |
C306—C305—C329 | 117.7 (10) | O22C—C21C—O21C | 123.8 (19) |
C305—C306—C301 | 119.3 (11) | O22C—C21C—C22C | 117.1 (19) |
O302—C307—C312 | 121.7 (9) | O21C—C21C—C22C | 119.0 (17) |
O302—C307—C308 | 120.6 (9) | C21C—C22C—C23C | 113 (2) |
C312—C307—C308 | 117.6 (9) | C26C—C23C—C24C | 117 (3) |
C309—C308—C307 | 121.8 (9) | C26C—C23C—C22C | 108 (3) |
C309—C308—O303 | 123.5 (9) | C24C—C23C—C22C | 105 (2) |
C307—C308—O303 | 114.6 (9) | C26C—C23C—O27C | 113 (3) |
C310—C309—C308 | 119.7 (10) | C24C—C23C—O27C | 106 (3) |
C311—C310—C309 | 120.5 (9) | C22C—C23C—O27C | 109 (2) |
C311—C310—C324 | 119.9 (9) | C25C—C24C—C23C | 113 (3) |
C309—C310—C324 | 119.5 (9) | O24C—C25C—O23C | 119 (3) |
C310—C311—C312 | 120.4 (9) | O24C—C25C—C24C | 119 (4) |
O301—C312—C307 | 116.2 (9) | O23C—C25C—C24C | 122 (3) |
O301—C312—C311 | 123.8 (9) | O26C—C26C—O25C | 131 (4) |
C307—C312—C311 | 119.9 (9) | O26C—C26C—C23C | 115 (4) |
C314—C313—C318 | 120.4 (12) | O25C—C26C—C23C | 114 (3) |
C314—C313—Cl32 | 120.4 (10) | O12X—C11X—O11X | 121 (2) |
C318—C313—Cl32 | 119.1 (9) | O12X—C11X—C12X | 121 (2) |
C313—C314—C315 | 118.7 (12) | O11X—C11X—C12X | 118 (2) |
C316—C315—C314 | 120.6 (12) | O21X—C21X—O22X | 123 (2) |
C316—C315—C319 | 122.5 (14) | O21X—C21X—C22X | 117 (2) |
C314—C315—C319 | 116.9 (13) | O22X—C21X—C22X | 120 (2) |
C317—C316—C315 | 120.4 (14) | O32X—C31X—O31X | 123 (3) |
C318—C317—C316 | 118.2 (13) | O32X—C31X—C32X | 119 (3) |
C317—C318—C313 | 121.6 (11) | O31X—C31X—C32X | 118 (3) |
C317—C318—O303 | 118.3 (11) |
Experimental details
Crystal data | |
Chemical formula | C75H155.75Cl2N9O64.62 |
Mr | 2288.74 |
Crystal system, space group | MonoclinicP21 |
Temperature (K) | 100 |
a, b, c (Å) | 20.48 (10), 43.9 (2), 27.75 (14) |
β (°) | 100.5 (1) |
V (Å3) | 245E2 (2) |
Z | 8 |
Radiation type | X-rays, λ = 0.92700 Å |
µ (mm−1) | 0.15 |
Crystal size (mm) | 0.2 × 0.2 × 0.05 |
Data collection | |
Diffractometer | Mar Image-plate System diffractometer |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 103021, 27387, 24618 |
Rint | 0.051 |
θmax (°) | 29.0 |
(sin θ/λ)max (Å−1) | 0.522 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.113, 0.305, 1.55 |
No. of reflections | 27387 |
No. of parameters | 5545 |
No. of restraints | 7307 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
(Δ/σ)max | 0.167 |
Δρmax, Δρmin (e Å−3) | 1.08, −0.92 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 10 (10) |
Computer programs: MAR Image-Plate System, HKL program system (Otwinoski, Minor, 1996), AMoRe (Navaza, 1994), SHELXL97 (Sheldrick, 1997), SHELXTL-Plus (Sheldrick, 1996).