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The present investigation is part of an ongoing study on the influence of the long end-functonalized guest molecules DBA and BNZ in the crystal packing of β-cyclodextrin (βCD) dimeric complexes. The title compounds are 2:2 host:guest complexes showing limited host–guest hydrogen bonding at the primary faces of the βCD dimers. Within the βCD cavity the guests exhibit mutual π
π interactions and between βCD dimers perpendicular NH
π interactions. The DBA guest molecule exhibits one extended and two bent conformations in the complex. The BNZ guest molecule is not planar inside βCD, in contrast to the structure of BNZ itself, which indicates that the cavity isolates the molecules and forbids the π
π stacking of the aromatic rings. NMR spectroscopy studies show that in aqueous solution both DBA and BNZ form strong complexes that have 1:1 stoichiometry and structures similar to the solid state ones. The relative packing of the dimers is the same in both complexes. The axes of two adjacent dimers form an angle close to 20° and have a lateral displacement ≃2.45 Å, both of which characterize the screw-channel mode of packing. Although the βCD/BNZ complex indeed crystallizes in a space group characterizing the latter mode, the βCD/DBA complex crystallizes in a space group with novel dimensions not resembling any of the packing modes reported so far. The new lattice is attributed to the three conformations exhibited by the guest in the crystals. However, this lattice can be transformed into another, which is isostructural to that of the βCD/BNZ inclusion complex, if the conformation of the guest is not taken into account.
Supporting information
CCDC references: 210892; 210893
For both compounds, data collection: crystal logic (Strouse, 2002); cell refinement: crystal logic; data reduction: crystal logic. Program(s) used to solve structure: DIRDIF94 (Beurskens et al., 1994 for DBA; Hamilton & Chen (1988). for BNZ. For both compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Jones & Kjeldgaad (1993); software used to prepare material for publication: MOLSCRIPT (Kraulis, 1991), ORTEP (Johnson, 1976).
Crystal data top
C112H127N4O88.08 | F(000) = 5888 |
Mr = 2853.90 | Dx = 1.292 Mg m−3 |
Monoclinic, C2 | Cu Kα radiation, λ = 1.5418 Å |
a = 19.319 (2) Å | Cell parameters from 20 reflections |
b = 24.190 (6) Å | θ = 9.7–17.2° |
c = 33.315 (7) Å | µ = 1.00 mm−1 |
β = 103.924 (14)° | T = 293 K |
V = 15111 (5) Å3 | Prismatic, colorless |
Z = 4 | 0.6 × 0.4 × 0.3 mm |
Data collection top
SYNTEX P21 diffractometer | Rint = 0.041 |
Radiation source: rotating anode | θmax = 55.1°, θmin = 1.4° |
Graphite monochromator | h = 0→20 |
θ/2θ scans | k = 0→25 |
10112 measured reflections | l = −35→35 |
10105 independent reflections | 3 standard reflections every 97 reflections |
6985 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.083 | Calculated w = 1/[σ2(Fo2) + (0.1564P)2 + 26.9454P] P = (Fo2 + 2Fc2)/3' |
wR(F2) = 0.257 | (Δ/σ)max = 0.188 |
S = 1.06 | Δρmax = 0.52 e Å−3 |
10105 reflections | Δρmin = −0.44 e Å−3 |
1383 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
30 restraints | Absolute structure parameter: 0.9 (4) |
Primary atom site location: molecular replacement | |
Crystal data top
C112H127N4O88.08 | V = 15111 (5) Å3 |
Mr = 2853.90 | Z = 4 |
Monoclinic, C2 | Cu Kα radiation |
a = 19.319 (2) Å | µ = 1.00 mm−1 |
b = 24.190 (6) Å | T = 293 K |
c = 33.315 (7) Å | 0.6 × 0.4 × 0.3 mm |
β = 103.924 (14)° | |
Data collection top
SYNTEX P21 diffractometer | Rint = 0.041 |
10112 measured reflections | θmax = 55.1° |
10105 independent reflections | 3 standard reflections every 97 reflections |
6985 reflections with I > 2σ(I) | |
Refinement top
R[F2 > 2σ(F2)] = 0.083 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.257 | (Δ/σ)max = 0.188 |
S = 1.06 | Δρmax = 0.52 e Å−3 |
10105 reflections | Δρmin = −0.44 e Å−3 |
1383 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
30 restraints | Absolute structure parameter: 0.9 (4) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
CA11 | 0.0572 (6) | −0.2447 (5) | 0.1192 (4) | 0.066 (3)* | |
HA11 | 0.0829 | −0.2798 | 0.1206 | 0.085* | |
CA21 | −0.0113 (6) | −0.2493 (5) | 0.0872 (3) | 0.061 (3)* | |
HA21 | −0.0381 | −0.2805 | 0.0947 | 0.079* | |
CA31 | −0.0555 (6) | −0.1978 (5) | 0.0864 (3) | 0.056 (3)* | |
HA31 | −0.0296 | −0.1663 | 0.0786 | 0.073* | |
CA41 | −0.0678 (6) | −0.1874 (5) | 0.1280 (3) | 0.061 (3)* | |
HA41 | −0.0961 | −0.2177 | 0.1354 | 0.079* | |
CA51 | 0.0051 (7) | −0.1844 (6) | 0.1596 (4) | 0.078 (3)* | |
HA51 | 0.0315 | −0.1524 | 0.1530 | 0.102* | |
CA61 | 0.0012 (9) | −0.1806 (8) | 0.2069 (6) | 0.125 (6)* | |
OA21 | 0.0021 (5) | −0.2607 (4) | 0.0479 (3) | 0.082 (3) | |
HO21 | −0.0359 | −0.2632 | 0.0306 | 0.107* | |
OA31 | −0.1228 (4) | −0.2031 (3) | 0.0569 (2) | 0.071 (2) | |
HO31 | −0.1459 | −0.1745 | 0.0566 | 0.093* | |
OA41 | −0.1050 (4) | −0.1365 (3) | 0.1277 (2) | 0.0594 (19) | |
OA51 | 0.0459 (5) | −0.2330 (4) | 0.1582 (3) | 0.080 (3) | |
OA61a | 0.0718 (8) | −0.1585 (7) | 0.2301 (5) | 0.060 (7)* | 0.44 (2) |
OA61b | −0.0435 (16) | −0.2307 (11) | 0.2059 (10) | 0.176 (13)* | 0.56 (2) |
CA12 | −0.1661 (7) | −0.1366 (5) | 0.1429 (4) | 0.070 (3)* | |
HA12 | −0.1779 | −0.1747 | 0.1487 | 0.091* | |
CA22 | −0.2282 (6) | −0.1120 (5) | 0.1084 (3) | 0.059 (3)* | |
HA22 | −0.2717 | −0.1126 | 0.1186 | 0.076* | |
CA32 | −0.2106 (6) | −0.0532 (5) | 0.1019 (3) | 0.061 (3)* | |
HA32 | −0.1675 | −0.0515 | 0.0912 | 0.080* | |
CA42 | −0.1997 (6) | −0.0204 (5) | 0.1409 (3) | 0.060 (3)* | |
HA42 | −0.2445 | −0.0186 | 0.1498 | 0.078* | |
CA52 | −0.1411 (7) | −0.0476 (5) | 0.1751 (4) | 0.066 (3)* | |
HA52 | −0.0955 | −0.0454 | 0.1672 | 0.086* | |
CA62 | −0.1330 (9) | −0.0209 (7) | 0.2164 (5) | 0.093 (4)* | |
HA62 | −0.0985 | −0.0417 | 0.2368 | 0.121* | |
HB62 | −0.1145 | 0.0162 | 0.2154 | 0.121* | |
OA22 | −0.2394 (4) | −0.1458 (3) | 0.0728 (2) | 0.069 (2) | |
HO22 | −0.2332 | −0.1276 | 0.0533 | 0.090* | |
OA32 | −0.2702 (5) | −0.0295 (3) | 0.0719 (2) | 0.077 (2) | |
HO32 | −0.2608 | 0.0024 | 0.0669 | 0.100* | |
OA42 | −0.1769 (4) | 0.0344 (3) | 0.1338 (2) | 0.0586 (18) | |
OA52 | −0.1585 (4) | −0.1044 (3) | 0.1793 (2) | 0.068 (2) | |
OA62 | −0.1972 (8) | −0.0181 (5) | 0.2289 (3) | 0.124 (4) | |
HO62 | −0.2124 | −0.0495 | 0.2307 | 0.161* | |
CA13 | −0.2133 (6) | 0.0801 (5) | 0.1437 (3) | 0.063 (3)* | |
HA13 | −0.2568 | 0.0677 | 0.1513 | 0.082* | |
CA23 | −0.2336 (6) | 0.1169 (5) | 0.1047 (3) | 0.063 (3)* | |
HA23 | −0.2588 | 0.1496 | 0.1111 | 0.081* | |
CA33 | −0.1655 (6) | 0.1353 (5) | 0.0937 (3) | 0.062 (3)* | |
HA33 | −0.1397 | 0.1028 | 0.0874 | 0.081* | |
CA43 | −0.1198 (6) | 0.1653 (5) | 0.1294 (3) | 0.053 (3)* | |
HA43 | −0.1432 | 0.2001 | 0.1336 | 0.069* | |
CA53 | −0.1058 (6) | 0.1316 (5) | 0.1692 (3) | 0.059 (3)* | |
HA53 | −0.0746 | 0.1004 | 0.1671 | 0.077* | |
CA63 | −0.0718 (7) | 0.1659 (5) | 0.2057 (4) | 0.072 (3)* | |
HA63 | −0.0683 | 0.1442 | 0.2306 | 0.093* | |
HB63 | −0.0238 | 0.1752 | 0.2040 | 0.093* | |
OA23 | −0.2794 (5) | 0.0876 (3) | 0.0719 (2) | 0.072 (2) | |
HO23 | −0.3154 | 0.0781 | 0.0790 | 0.093* | |
OA33 | −0.1836 (5) | 0.1696 (3) | 0.0583 (2) | 0.073 (2) | |
HO33 | −0.1471 | 0.1797 | 0.0519 | 0.095* | |
OA43 | −0.0537 (4) | 0.1775 (3) | 0.1189 (2) | 0.0618 (19) | |
OA53 | −0.1711 (4) | 0.1114 (3) | 0.1768 (2) | 0.064 (2) | |
OA63 | −0.1093 (5) | 0.2156 (4) | 0.2091 (2) | 0.079 (2) | |
HO63 | −0.1503 | 0.2083 | 0.2099 | 0.102* | |
CA14 | −0.0269 (6) | 0.2322 (5) | 0.1259 (4) | 0.066 (3)* | |
HA14 | −0.0624 | 0.2554 | 0.1344 | 0.086* | |
CA24 | −0.0146 (6) | 0.2541 (5) | 0.0852 (3) | 0.061 (3)* | |
HA24 | 0.0007 | 0.2927 | 0.0894 | 0.080* | |
CA34 | 0.0449 (6) | 0.2216 (5) | 0.0728 (3) | 0.056 (3)* | |
H34A | 0.0302 | 0.1830 | 0.0679 | 0.073* | |
CA44 | 0.1097 (6) | 0.2243 (5) | 0.1067 (3) | 0.059 (3)* | |
HA44 | 0.1259 | 0.2628 | 0.1105 | 0.077* | |
CA54 | 0.0944 (6) | 0.2028 (5) | 0.1474 (4) | 0.066 (3)* | |
HA54 | 0.0801 | 0.1639 | 0.1437 | 0.086* | |
CA64 | 0.1579 (9) | 0.2070 (7) | 0.1834 (5) | 0.095 (4)* | |
OA24 | −0.0791 (4) | 0.2527 (3) | 0.0542 (2) | 0.070 (2) | |
HO24 | −0.1107 | 0.2394 | 0.0638 | 0.090* | |
OA34 | 0.0579 (4) | 0.2445 (4) | 0.0360 (2) | 0.078 (2) | |
HO34 | 0.0216 | 0.2424 | 0.0173 | 0.101* | |
OA44 | 0.1634 (4) | 0.1918 (3) | 0.0959 (2) | 0.0591 (18) | |
OA54 | 0.0371 (4) | 0.2337 (4) | 0.1566 (3) | 0.076 (2) | |
OA64a | 0.1833 (8) | 0.2603 (6) | 0.1875 (4) | 0.115 (6)* | 0.83 (3) |
OA64b | 0.142 (3) | 0.198 (2) | 0.2161 (18) | 0.09 (2)* | 0.17 (3) |
CA15 | 0.2311 (6) | 0.2171 (5) | 0.0969 (3) | 0.057 (3)* | |
HA15 | 0.2270 | 0.2571 | 0.1004 | 0.074* | |
CA25 | 0.2485 (6) | 0.2059 (5) | 0.0563 (3) | 0.062 (3)* | |
HA25 | 0.2940 | 0.2240 | 0.0567 | 0.080* | |
CA35 | 0.2574 (6) | 0.1456 (5) | 0.0500 (3) | 0.057 (3)* | |
HA35 | 0.2121 | 0.1270 | 0.0494 | 0.074* | |
CA45 | 0.3140 (6) | 0.1229 (5) | 0.0863 (3) | 0.059 (3)* | |
HA45 | 0.3609 | 0.1372 | 0.0852 | 0.077* | |
CA55 | 0.2984 (6) | 0.1376 (5) | 0.1271 (4) | 0.065 (3)* | |
HA55 | 0.2560 | 0.1172 | 0.1299 | 0.084* | |
CA65 | 0.3575 (7) | 0.1252 (6) | 0.1636 (4) | 0.078 (4)* | |
HA65 | 0.3434 | 0.1361 | 0.1885 | 0.102* | |
HB65 | 0.3658 | 0.0856 | 0.1650 | 0.102* | |
OA25 | 0.1951 (4) | 0.2299 (3) | 0.0232 (2) | 0.069 (2) | |
HO25 | 0.1766 | 0.2055 | 0.0071 | 0.089* | |
OA35 | 0.2776 (5) | 0.1337 (4) | 0.0123 (2) | 0.075 (2) | |
HO35 | 0.2470 | 0.1455 | −0.0074 | 0.098* | |
OA45 | 0.3129 (4) | 0.0638 (3) | 0.0818 (2) | 0.066 (2) | |
OA55 | 0.2847 (4) | 0.1963 (3) | 0.1299 (2) | 0.067 (2) | |
OA65 | 0.4217 (6) | 0.1524 (6) | 0.1625 (4) | 0.120 (4) | |
HO65 | 0.4333 | 0.1440 | 0.1412 | 0.156* | |
CA16 | 0.3788 (6) | 0.0366 (5) | 0.0833 (3) | 0.063 (3)* | |
HA16 | 0.4157 | 0.0644 | 0.0834 | 0.082* | |
CA26 | 0.3705 (7) | 0.0014 (5) | 0.0453 (4) | 0.068 (3)* | |
HA26 | 0.4160 | −0.0168 | 0.0460 | 0.089* | |
CA36 | 0.3144 (6) | −0.0420 (4) | 0.0437 (3) | 0.055 (3)* | |
HA36 | 0.2679 | −0.0247 | 0.0419 | 0.071* | |
CA46 | 0.3370 (6) | −0.0768 (5) | 0.0842 (3) | 0.055 (3)* | |
HA46 | 0.3811 | −0.0970 | 0.0844 | 0.072* | |
CA56 | 0.3483 (6) | −0.0394 (5) | 0.1208 (3) | 0.061 (3)* | |
HA56 | 0.3028 | −0.0218 | 0.1212 | 0.079* | |
CA66 | 0.3766 (8) | −0.0689 (6) | 0.1623 (4) | 0.081 (4)* | |
HA66 | 0.3863 | −0.0421 | 0.1846 | 0.106* | |
HB66 | 0.3414 | −0.0949 | 0.1673 | 0.106* | |
OA26 | 0.3513 (5) | 0.0347 (3) | 0.0088 (2) | 0.072 (2) | |
HO26 | 0.3819 | 0.0584 | 0.0094 | 0.094* | |
OA36 | 0.3108 (5) | −0.0782 (3) | 0.0093 (2) | 0.074 (2) | |
HO36 | 0.2792 | −0.1012 | 0.0085 | 0.096* | |
OA46 | 0.2812 (4) | −0.1145 (3) | 0.0850 (2) | 0.0565 (18) | |
OA56 | 0.3998 (4) | 0.0034 (3) | 0.1187 (2) | 0.069 (2) | |
OA66 | 0.4398 (6) | −0.0972 (5) | 0.1608 (4) | 0.127 (4) | |
HO66 | 0.4697 | −0.0749 | 0.1572 | 0.165* | |
CA17 | 0.2972 (6) | −0.1716 (4) | 0.0892 (3) | 0.057 (3)* | |
HA17 | 0.3460 | −0.1769 | 0.0863 | 0.074* | |
CA27 | 0.2460 (6) | −0.2025 (5) | 0.0531 (3) | 0.056 (3)* | |
HA27 | 0.2577 | −0.2419 | 0.0553 | 0.073* | |
CA37 | 0.1711 (6) | −0.1948 (5) | 0.0593 (3) | 0.056 (3)* | |
HA37 | 0.1593 | −0.1553 | 0.0576 | 0.073* | |
CA47 | 0.1689 (5) | −0.2152 (4) | 0.1002 (3) | 0.053 (2)* | |
HA47 | 0.1759 | −0.2554 | 0.1012 | 0.068* | |
CA57 | 0.2229 (6) | −0.1888 (5) | 0.1344 (3) | 0.061 (3)* | |
HA57 | 0.2110 | −0.1496 | 0.1358 | 0.079* | |
CA67 | 0.2283 (7) | −0.2153 (5) | 0.1772 (4) | 0.071 (3)* | |
HA67 | 0.2655 | −0.1969 | 0.1976 | 0.093* | |
HB67 | 0.1836 | −0.2099 | 0.1851 | 0.093* | |
OA27 | 0.2527 (4) | −0.1830 (3) | 0.0142 (2) | 0.064 (2) | |
HO27 | 0.2829 | −0.1586 | 0.0175 | 0.083* | |
OA37 | 0.1217 (4) | −0.2238 (4) | 0.0267 (2) | 0.074 (2) | |
HO37 | 0.1241 | −0.2111 | 0.0042 | 0.096* | |
OA47 | 0.0986 (4) | −0.2025 (3) | 0.1064 (2) | 0.0597 (18) | |
OA57 | 0.2929 (4) | −0.1932 (3) | 0.1266 (2) | 0.0605 (19) | |
OA67 | 0.2435 (5) | −0.2726 (3) | 0.1774 (2) | 0.076 (2) | |
HO67 | 0.2812 | −0.2774 | 0.1707 | 0.099* | |
CB11 | −0.0436 (6) | 0.2697 (5) | 0.3839 (3) | 0.064 (3)* | |
HB11 | −0.0174 | 0.3045 | 0.3848 | 0.083* | |
CB21 | −0.0833 (6) | 0.2705 (5) | 0.4163 (4) | 0.064 (3)* | |
HB21 | −0.1177 | 0.3010 | 0.4101 | 0.084* | |
CB31 | −0.1243 (6) | 0.2183 (5) | 0.4157 (3) | 0.061 (3)* | |
HB31 | −0.0914 | 0.1868 | 0.4211 | 0.080* | |
CB41 | −0.1750 (6) | 0.2124 (5) | 0.3730 (3) | 0.059 (3)* | |
HB41 | −0.2113 | 0.2415 | 0.3692 | 0.076* | |
CB51 | −0.1343 (6) | 0.2167 (5) | 0.3384 (4) | 0.065 (3)* | |
HB51 | −0.1048 | 0.1835 | 0.3398 | 0.084* | |
CB61 | −0.1808 (7) | 0.2204 (6) | 0.2961 (4) | 0.071 (3)* | |
H61A | −0.1517 | 0.2224 | 0.2761 | 0.093* | |
H61B | −0.2105 | 0.1877 | 0.2902 | 0.093* | |
OB21 | −0.0384 (4) | 0.2805 (4) | 0.4557 (2) | 0.073 (2) | |
H21O | −0.0621 | 0.2807 | 0.4730 | 0.095* | |
OB31 | −0.1666 (5) | 0.2188 (4) | 0.4452 (2) | 0.079 (2) | |
H31O | −0.1406 | 0.2214 | 0.4685 | 0.103* | |
OB41 | −0.2090 (4) | 0.1594 (3) | 0.3710 (2) | 0.0616 (19) | |
OB51 | −0.0882 (4) | 0.2633 (3) | 0.3445 (2) | 0.068 (2) | |
OB61 | −0.2254 (5) | 0.2690 (4) | 0.2925 (3) | 0.088 (3) | |
H61O | −0.2002 | 0.2966 | 0.2975 | 0.115* | |
CB12 | −0.2839 (6) | 0.1558 (5) | 0.3565 (4) | 0.064 (3)* | |
HB12 | −0.3029 | 0.1934 | 0.3515 | 0.084* | |
CB22 | −0.3147 (6) | 0.1301 (5) | 0.3889 (4) | 0.062 (3)* | |
HB22 | −0.3667 | 0.1295 | 0.3785 | 0.081* | |
CB32 | −0.2899 (7) | 0.0707 (5) | 0.3966 (4) | 0.065 (3)* | |
HB32 | −0.2381 | 0.0705 | 0.4074 | 0.084* | |
CB42 | −0.3075 (6) | 0.0398 (5) | 0.3564 (3) | 0.059 (3)* | |
HB42 | −0.3593 | 0.0360 | 0.3466 | 0.077* | |
CB52 | −0.2776 (6) | 0.0684 (5) | 0.3235 (3) | 0.063 (3)* | |
HB52 | −0.2254 | 0.0689 | 0.3325 | 0.082* | |
CB62 | −0.2992 (7) | 0.0436 (5) | 0.2818 (4) | 0.069 (3)* | |
H62A | −0.2889 | 0.0044 | 0.2837 | 0.090* | |
H62B | −0.3502 | 0.0481 | 0.2712 | 0.090* | |
OB22 | −0.2992 (5) | 0.1610 (4) | 0.4263 (2) | 0.075 (2) | |
H22O | −0.2753 | 0.1881 | 0.4237 | 0.098* | |
OB32 | −0.3214 (5) | 0.0449 (4) | 0.4255 (3) | 0.082 (3) | |
H32O | −0.3106 | 0.0618 | 0.4475 | 0.106* | |
OB42 | −0.2751 (4) | −0.0139 (3) | 0.3634 (2) | 0.0629 (19) | |
OB52 | −0.3042 (4) | 0.1257 (3) | 0.3192 (2) | 0.066 (2) | |
OB62 | −0.2630 (6) | 0.0686 (4) | 0.2536 (3) | 0.098 (3) | |
CB13 | −0.3209 (7) | −0.0616 (5) | 0.3542 (4) | 0.073 (3)* | |
HB13 | −0.3708 | −0.0497 | 0.3457 | 0.095* | |
CB23 | −0.3102 (7) | −0.0978 (6) | 0.3927 (4) | 0.074 (3)* | |
HB23 | −0.3420 | −0.1298 | 0.3859 | 0.096* | |
CB33 | −0.2329 (6) | −0.1191 (5) | 0.4037 (3) | 0.063 (3)* | |
HB33 | −0.1998 | −0.0880 | 0.4110 | 0.082* | |
CB43 | −0.2173 (6) | −0.1504 (5) | 0.3681 (3) | 0.063 (3)* | |
HB43 | −0.2482 | −0.1829 | 0.3622 | 0.082* | |
CB53 | −0.2311 (7) | −0.1130 (6) | 0.3301 (4) | 0.073 (3)* | |
HB53 | −0.1963 | −0.0828 | 0.3343 | 0.095* | |
CB63 | −0.2272 (9) | −0.1473 (7) | 0.2910 (5) | 0.092 (4)* | |
OB23 | −0.3282 (5) | −0.0696 (3) | 0.4246 (3) | 0.084 (3) | |
H23O | −0.3701 | −0.0602 | 0.4175 | 0.109* | |
OB33 | −0.2255 (5) | −0.1552 (3) | 0.4383 (2) | 0.080 (2) | |
H33O | −0.2328 | −0.1379 | 0.4581 | 0.104* | |
OB43 | −0.1449 (4) | −0.1675 (3) | 0.3789 (2) | 0.065 (2) | |
OB53 | −0.3018 (5) | −0.0914 (3) | 0.3204 (3) | 0.077 (2) | |
OB63a | −0.2749 (16) | −0.1895 (10) | 0.2861 (5) | 0.140 (11) | 0.57 (3) |
OB63b | −0.2303 (17) | −0.1134 (9) | 0.2562 (5) | 0.105 (11) | 0.43 (3) |
CB14 | −0.1279 (7) | −0.2223 (5) | 0.3732 (3) | 0.064 (3)* | |
HB14 | −0.1719 | −0.2439 | 0.3650 | 0.083* | |
CB24 | −0.0833 (7) | −0.2444 (6) | 0.4143 (4) | 0.073 (3)* | |
HB24 | −0.0722 | −0.2833 | 0.4104 | 0.094* | |
CB34 | −0.0157 (6) | −0.2139 (5) | 0.4267 (3) | 0.060 (3)* | |
HB34 | −0.0262 | −0.1750 | 0.4310 | 0.078* | |
CB44 | 0.0235 (6) | −0.2174 (5) | 0.3934 (3) | 0.063 (3)* | |
HB44 | 0.0385 | −0.2558 | 0.3911 | 0.082* | |
CB54 | −0.0217 (6) | −0.1994 (5) | 0.3527 (4) | 0.067 (3)* | |
HB54 | −0.0313 | −0.1598 | 0.3543 | 0.088* | |
CB64 | 0.0108 (8) | −0.2091 (6) | 0.3158 (4) | 0.080 (4)* | |
H64A | −0.0250 | −0.2018 | 0.2904 | 0.104* | |
H64B | 0.0498 | −0.1834 | 0.3171 | 0.104* | |
OB24 | −0.1242 (5) | −0.2419 (4) | 0.4446 (2) | 0.075 (2) | |
H24O | −0.1033 | −0.2228 | 0.4641 | 0.097* | |
OB34 | 0.0263 (5) | −0.2356 (4) | 0.4644 (2) | 0.080 (2) | |
H34O | 0.0636 | −0.2180 | 0.4714 | 0.104* | |
OB44 | 0.0855 (4) | −0.1830 (3) | 0.4038 (2) | 0.0619 (19) | |
OB54 | −0.0887 (5) | −0.2283 (4) | 0.3435 (2) | 0.074 (2) | |
OB64 | 0.0355 (7) | −0.2623 (5) | 0.3148 (4) | 0.123 (4) | |
H64O | 0.0538 | −0.2658 | 0.2952 | 0.159* | |
CB15 | 0.1530 (6) | −0.2052 (5) | 0.4047 (3) | 0.064 (3)* | |
HB15 | 0.1490 | −0.2455 | 0.4019 | 0.083* | |
CB25 | 0.2015 (7) | −0.1911 (5) | 0.4469 (4) | 0.066 (3)* | |
H25B | 0.2486 | −0.2073 | 0.4483 | 0.085* | |
CB35 | 0.2099 (6) | −0.1303 (5) | 0.4510 (3) | 0.062 (3)* | |
HB35 | 0.1639 | −0.1130 | 0.4506 | 0.081* | |
CB45 | 0.2394 (7) | −0.1079 (5) | 0.4156 (4) | 0.063 (3)* | |
HB45 | 0.2879 | −0.1216 | 0.4181 | 0.082* | |
CB55 | 0.1917 (7) | −0.1247 (5) | 0.3741 (4) | 0.067 (3)* | |
H51B | 0.1453 | −0.1067 | 0.3710 | 0.087* | |
CB65 | 0.2208 (8) | −0.1090 (6) | 0.3385 (4) | 0.080 (4)* | |
H65A | 0.1885 | −0.1214 | 0.3131 | 0.105* | |
H65B | 0.2243 | −0.0691 | 0.3373 | 0.105* | |
OB25 | 0.1735 (5) | −0.2154 (3) | 0.4787 (2) | 0.075 (2) | |
H25O | 0.1659 | −0.1912 | 0.4943 | 0.098* | |
OB35 | 0.2603 (5) | −0.1185 (4) | 0.4899 (2) | 0.080 (2) | |
H35O | 0.2650 | −0.0849 | 0.4928 | 0.105* | |
OB45 | 0.2399 (4) | −0.0493 (3) | 0.4192 (2) | 0.0627 (19) | |
OB55 | 0.1809 (5) | −0.1840 (3) | 0.3726 (2) | 0.068 (2) | |
OB65 | 0.2896 (6) | −0.1328 (4) | 0.3416 (3) | 0.098 (3) | |
H65O | 0.3043 | −0.1239 | 0.3214 | 0.127* | |
CB16 | 0.3031 (6) | −0.0209 (5) | 0.4182 (3) | 0.064 (3)* | |
HB16 | 0.3407 | −0.0481 | 0.4183 | 0.084* | |
CB26 | 0.3254 (7) | 0.0149 (5) | 0.4563 (4) | 0.070 (3)* | |
HB26 | 0.3704 | 0.0331 | 0.4556 | 0.091* | |
CB36 | 0.2699 (6) | 0.0596 (5) | 0.4566 (3) | 0.061 (3)* | |
HB36 | 0.2246 | 0.0422 | 0.4575 | 0.079* | |
CB46 | 0.2604 (6) | 0.0923 (5) | 0.4167 (3) | 0.055 (3)* | |
HB46 | 0.3048 | 0.1118 | 0.4167 | 0.072* | |
CB56 | 0.2409 (6) | 0.0536 (5) | 0.3786 (3) | 0.064 (3)* | |
HB56 | 0.1946 | 0.0364 | 0.3775 | 0.083* | |
CB66 | 0.2372 (9) | 0.0841 (7) | 0.3382 (5) | 0.095 (4)* | |
H66A | 0.2293 | 0.0577 | 0.3156 | 0.123* | |
H66B | 0.1973 | 0.1096 | 0.3330 | 0.123* | |
OB26 | 0.3367 (4) | −0.0174 (3) | 0.4929 (3) | 0.078 (2) | |
H26O | 0.3278 | −0.0499 | 0.4867 | 0.102* | |
OB36 | 0.2918 (5) | 0.0945 (3) | 0.4907 (2) | 0.075 (2) | |
H36O | 0.2957 | 0.0767 | 0.5120 | 0.097* | |
OB46 | 0.2047 (4) | 0.1316 (3) | 0.4146 (2) | 0.0599 (18) | |
O56B | 0.2935 (5) | 0.0115 (3) | 0.3818 (2) | 0.073 (2) | |
OB66 | 0.2999 (7) | 0.1131 (6) | 0.3395 (4) | 0.121 (4) | |
H66O | 0.3333 | 0.0914 | 0.3424 | 0.157* | |
CB17 | 0.2204 (7) | 0.1887 (5) | 0.4106 (4) | 0.065 (3)* | |
HB17 | 0.2718 | 0.1931 | 0.4134 | 0.084* | |
CB27 | 0.1991 (6) | 0.2198 (5) | 0.4445 (3) | 0.059 (3)* | |
HB27 | 0.2106 | 0.2589 | 0.4421 | 0.077* | |
CB37 | 0.1207 (6) | 0.2149 (5) | 0.4403 (3) | 0.062 (3)* | |
HB37 | 0.1081 | 0.1760 | 0.4428 | 0.080* | |
CB47 | 0.0817 (6) | 0.2368 (5) | 0.3982 (3) | 0.062 (3)* | |
HB47 | 0.0897 | 0.2767 | 0.3966 | 0.081* | |
CB57 | 0.1085 (6) | 0.2064 (5) | 0.3644 (3) | 0.059 (3)* | |
HB57 | 0.0933 | 0.1677 | 0.3633 | 0.077* | |
CB67 | 0.0772 (8) | 0.2344 (7) | 0.3224 (5) | 0.091 (4)* | |
OB27 | 0.2380 (5) | 0.2003 (3) | 0.4834 (2) | 0.074 (2) | |
H27O | 0.2103 | 0.1885 | 0.4965 | 0.096* | |
OB37 | 0.1016 (5) | 0.2460 (4) | 0.4720 (3) | 0.082 (2) | |
H37O | 0.0587 | 0.2426 | 0.4702 | 0.106* | |
OB47 | 0.0062 (4) | 0.2254 (3) | 0.3925 (2) | 0.066 (2) | |
OB57 | 0.1829 (5) | 0.2090 (3) | 0.3713 (2) | 0.072 (2) | |
OB67a | 0.0954 (7) | 0.2888 (6) | 0.3227 (4) | 0.089 (5)* | 0.69 (2) |
OB67b | 0.1126 (19) | 0.2125 (15) | 0.2903 (11) | 0.102 (13)* | 0.31 (2) |
O63A | 0.9583 (6) | 0.3142 (5) | 0.2143 (4) | 0.086 (3) | 0.77 |
O35A | 0.412 (2) | 0.1572 (18) | 0.0035 (18) | 0.23 (3) | 0.62 |
O67A | 0.6626 (5) | 0.1559 (4) | 0.2102 (3) | 0.077 (3) | 0.85 |
O61B1 | 0.6360 (6) | 0.2412 (5) | 0.2646 (3) | 0.082 (3) | 0.80 |
O65A2 | 0.5518 (13) | 0.1020 (13) | 0.1541 (10) | 0.105 (10) | 0.55 |
O21B1 | 0.9164 (12) | 0.3690 (10) | 0.4881 (8) | 0.087 (7) | 0.46 |
O66B3 | 0.2708 (14) | 0.1996 (8) | 0.2831 (7) | 0.126 (10) | 0.51 |
O64Aa2 | 0.3241 (11) | 0.2808 (13) | 0.2233 (6) | 0.119 (9) | 0.48 |
O24B | 0.4137 (15) | 0.1582 (9) | 0.4806 (11) | 0.113 (11) | 0.37 |
O67Ba2 | −0.003 (3) | 0.373 (2) | 0.306 (2) | 0.16 (3) | 0.32 |
O24A | 0.944 (3) | 0.3550 (16) | 0.0212 (19) | 0.14 (2) | 0.47 |
O23A | 0.5814 (14) | 0.1143 (12) | 0.0769 (7) | 0.121 (8) | 0.48 |
O64Aa1 | 0.1141 (16) | 0.3333 (13) | 0.2205 (9) | 0.095 (8)* | 0.36 |
O65B | 0.9244 (12) | 0.4174 (10) | 0.3580 (11) | 0.104 (9) | 0.38 |
O61B2 | 0.880 (2) | 0.3429 (12) | 0.2683 (11) | 0.142 (13) | 0.43 |
O22A | 0.1213 (18) | 0.3469 (15) | 0.051 (2) | 0.17 (3) | 0.35 |
O63Bb2 | 0.1567 (19) | 0.4334 (16) | 0.1982 (11) | 0.117 (14) | 0.32 |
O34A2 | 0.104 (4) | 0.361 (3) | 0.066 (2) | 0.15 (3)* | 0.27 |
W21 | 0.023 (4) | 0.412 (3) | 0.427 (2) | 0.16 (2)* | 0.28 |
O66A3 | 0.559 (4) | −0.021 (3) | 0.138 (3) | 0.11 (2)* | 0.17 |
O23B1 | 0.088 (3) | 0.368 (2) | 0.4531 (15) | 0.114 (14)* | 0.25 |
O26B1 | 0.029 (3) | 0.506 (2) | 0.4701 (16) | 0.116 (14)* | 0.26 |
O32B | 0.514 (5) | 0.061 (4) | 0.418 (3) | 0.44 (5)* | 0.59 |
O22B | 0.5784 (17) | 0.1551 (11) | 0.4563 (14) | 0.247 (19) | 0.68 |
O26A2 | 0.519 (2) | 0.0400 (17) | 0.0147 (11) | 0.124 (13)* | 0.31 |
W32 | 0.430 (3) | 0.157 (2) | 0.2787 (16) | 0.171 (17)* | 0.34 |
W33 | 0.549 (3) | −0.046 (2) | 0.2618 (17) | 0.134 (16)* | 0.25 |
O66B4 | 0.444 (5) | 0.056 (4) | 0.363 (3) | 0.17 (3)* | 0.23 |
O23B2 | 0.044 (2) | 0.3899 (18) | 0.4221 (12) | 0.062 (10)* | 0.21 |
O66A2 | 0.536 (2) | 0.001 (2) | 0.1965 (14) | 0.144 (14)* | 0.31 |
O63Ba | 0.0972 (13) | 0.3118 (11) | 0.2369 (8) | 0.091 (7)* | 0.41 |
O32A | 0.083 (2) | 0.4732 (17) | 0.0714 (13) | 0.157 (13)* | 0.41 |
O26A1 | 0.562 (3) | 0.000 (2) | 0.0405 (15) | 0.103 (13)* | 0.23 |
O21B2 | 0.939 (3) | 0.395 (2) | 0.4624 (16) | 0.099 (14)* | 0.21 |
O26B2 | 0.006 (3) | 0.472 (3) | 0.4831 (16) | 0.136 (19)* | 0.24 |
O66B1 | 0.439 (4) | 0.110 (3) | 0.380 (2) | 0.16 (2)* | 0.25 |
W43 | 0.510 (5) | −0.006 (4) | 0.271 (3) | 0.11 (3)* | 0.12 |
W44 | 0.521 (5) | 0.121 (4) | 0.252 (3) | 0.19 (3)* | 0.22 |
W45 | 0.482 (4) | 0.053 (3) | 0.262 (2) | 0.24 (3)* | 0.33 |
O26B3 | 0.038 (3) | 0.532 (2) | 0.4490 (17) | 0.121 (14)* | 0.27 |
O63Bb1 | 0.138 (3) | 0.419 (2) | 0.2158 (16) | 0.129 (15)* | 0.31 |
O65A1 | 0.537 (4) | 0.118 (3) | 0.152 (2) | 0.065 (19)* | 0.19 |
O21A | 0.429 (4) | 0.152 (4) | 0.012 (2) | 0.116 (19)* | 0.31 |
O34A1 | 0.927 (7) | 0.345 (5) | −0.004 (3) | 0.12 (4)* | 0.16 |
O64B | 0.481 (5) | 0.140 (4) | 0.317 (3) | 0.12 (2)* | 0.15 |
W52 | −0.054 (5) | 0.353 (3) | 0.2889 (19) | 0.106 (18)* | 0.19 |
O36A | 0.922 (4) | 0.359 (3) | 0.023 (2) | 0.08 (2)* | 0.20 |
O61A | 0.421 (5) | 0.204 (4) | 0.244 (3) | 0.18 (3)* | 0.22 |
O67Ba2 | 0.014 (5) | 0.384 (4) | 0.303 (3) | 0.12 (3)* | 0.22 |
O35B | 0.896 (3) | 0.358 (2) | 0.5012 (16) | 0.058 (15)* | 0.17 |
W55 | 0.447 (6) | 0.145 (5) | 0.359 (4) | 0.17 (4)* | 0.16 |
O66B2 | 0.415 (5) | 0.048 (4) | 0.340 (3) | 0.17 (3)* | 0.21 |
O66A1 | 0.556 (3) | −0.016 (3) | 0.161 (2) | 0.111 (17)* | 0.22 |
N1A | 0.3449 (18) | −0.0208 (15) | 0.2920 (8) | 0.33 (2)* | |
C1A | 0.2920 (10) | −0.0162 (9) | 0.2540 (5) | 0.207 (13)* | |
C2A | 0.2750 (12) | 0.0354 (7) | 0.2358 (7) | 0.216 (13)* | |
C3A | 0.2215 (12) | 0.0402 (8) | 0.1997 (7) | 0.179 (10)* | |
C4A | 0.1849 (10) | −0.0066 (10) | 0.1817 (5) | 0.185 (11)* | |
C5A | 0.2019 (11) | −0.0581 (8) | 0.1999 (7) | 0.209 (13)* | |
C6A | 0.2554 (12) | −0.0629 (7) | 0.2360 (6) | 0.186 (11)* | |
C7A | 0.136 (2) | −0.0059 (19) | 0.1401 (12) | 0.245 (16)* | |
C8A | 0.0568 (17) | 0.0008 (12) | 0.1419 (7) | 0.203 (12)* | |
C9A | 0.0137 (13) | 0.0033 (9) | 0.0972 (6) | 0.209 (13)* | |
C10A | −0.0098 (19) | −0.0453 (8) | 0.0760 (8) | 0.41 (4)* | |
C11A | −0.0557 (19) | −0.0432 (7) | 0.0369 (8) | 0.32 (3)* | |
C12A | −0.0780 (13) | 0.0076 (8) | 0.0189 (6) | 0.228 (15)* | |
C13A | −0.0545 (18) | 0.0563 (7) | 0.0400 (8) | 0.32 (3)* | |
C14A | −0.0086 (17) | 0.0541 (8) | 0.0792 (7) | 0.30 (2)* | |
N2A | −0.1189 (16) | 0.0101 (11) | −0.0233 (7) | 0.243 (13)* | |
N1B | 0.1108 (18) | −0.0308 (9) | 0.2569 (10) | 0.165 (14)* | 0.50 |
C1B | 0.0550 (7) | 0.0505 (5) | 0.2796 (4) | 0.135 (7)* | |
C2B | 0.0651 (7) | −0.0064 (5) | 0.2799 (4) | 0.125 (6)* | |
C3B | 0.0304 (8) | −0.0401 (4) | 0.3026 (4) | 0.131 (6)* | |
C4B | −0.0144 (7) | −0.0170 (5) | 0.3250 (4) | 0.137 (7)* | |
C5B | −0.0245 (7) | 0.0399 (5) | 0.3247 (4) | 0.131 (7)* | |
C6B | 0.0102 (8) | 0.0737 (4) | 0.3020 (4) | 0.133 (7)* | |
C7B | −0.0792 (18) | 0.0636 (10) | 0.3459 (12) | 0.139 (14)* | 0.50 |
C8B | −0.051 (2) | 0.0693 (17) | 0.3933 (12) | 0.114 (11)* | 0.50 |
C9B | −0.0197 (9) | 0.0243 (8) | 0.4234 (7) | 0.094 (9)* | 0.50 |
C10B | 0.0540 (9) | 0.0190 (7) | 0.4363 (6) | 0.060 (7)* | 0.50 |
C11B | 0.0837 (7) | −0.0230 (8) | 0.4634 (6) | 0.098 (9)* | 0.50 |
C12B | 0.0397 (9) | −0.0598 (7) | 0.4777 (6) | 0.105 (10)* | 0.50 |
C13B | −0.0339 (8) | −0.0545 (9) | 0.4649 (7) | 0.107 (10)* | 0.50 |
C14B | −0.0636 (7) | −0.0125 (10) | 0.4377 (8) | 0.148 (15)* | 0.50 |
N2B | 0.0707 (13) | −0.1016 (10) | 0.5069 (8) | 0.122 (9)* | 0.50 |
N2C | 0.0000 | 0.1397 (8) | 0.5000 | 0.148 (9)* | |
C7C | −0.062 (2) | −0.0378 (16) | 0.3447 (12) | 0.115 (11)* | 0.50 |
C8C | −0.0147 (13) | −0.0482 (10) | 0.3935 (9) | 0.103 (9)* | 0.50 |
C9C | −0.0097 (10) | 0.0029 (8) | 0.4208 (7) | 0.097 (10)* | 0.50 |
C10C | −0.0714 (8) | 0.0241 (8) | 0.4295 (6) | 0.097 (9)* | 0.50 |
C11C | −0.0674 (6) | 0.0697 (8) | 0.4553 (7) | 0.104 (10)* | 0.50 |
C12C | −0.0017 (6) | 0.0941 (8) | 0.4725 (6) | 0.104 (10)* | 0.50 |
C13C | 0.0599 (6) | 0.0728 (10) | 0.4638 (8) | 0.139 (14)* | 0.50 |
C14C | 0.0559 (8) | 0.0272 (10) | 0.4379 (9) | 0.23 (4)* | 0.50 |
N1C | 0.0938 (19) | 0.0855 (8) | 0.2581 (11) | 0.168 (15)* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
OA21 | 0.089 (6) | 0.081 (6) | 0.090 (6) | −0.012 (5) | 0.047 (5) | −0.027 (5) |
OA31 | 0.063 (5) | 0.070 (5) | 0.078 (5) | 0.004 (4) | 0.012 (4) | −0.012 (4) |
OA41 | 0.066 (5) | 0.060 (4) | 0.059 (4) | 0.016 (4) | 0.029 (4) | 0.005 (3) |
OA51 | 0.079 (6) | 0.098 (6) | 0.073 (5) | 0.041 (5) | 0.036 (4) | 0.029 (5) |
OA22 | 0.082 (5) | 0.055 (4) | 0.071 (5) | 0.001 (4) | 0.018 (4) | −0.003 (4) |
OA32 | 0.089 (6) | 0.062 (5) | 0.069 (5) | 0.012 (4) | −0.002 (4) | 0.006 (4) |
OA42 | 0.069 (5) | 0.049 (4) | 0.062 (4) | 0.010 (4) | 0.023 (4) | 0.001 (3) |
OA52 | 0.075 (5) | 0.075 (5) | 0.061 (5) | 0.015 (4) | 0.031 (4) | 0.004 (4) |
OA62 | 0.207 (13) | 0.085 (7) | 0.102 (7) | 0.045 (8) | 0.083 (8) | 0.018 (6) |
OA23 | 0.077 (5) | 0.069 (5) | 0.065 (5) | −0.001 (4) | 0.008 (4) | 0.000 (4) |
OA33 | 0.083 (5) | 0.072 (5) | 0.061 (5) | −0.001 (4) | 0.009 (4) | 0.016 (4) |
OA43 | 0.064 (5) | 0.057 (4) | 0.066 (5) | 0.002 (4) | 0.018 (4) | −0.001 (4) |
OA53 | 0.079 (5) | 0.058 (5) | 0.057 (4) | 0.008 (4) | 0.020 (4) | 0.002 (4) |
OA63 | 0.089 (6) | 0.084 (6) | 0.064 (5) | −0.001 (5) | 0.019 (4) | −0.015 (4) |
OA24 | 0.059 (5) | 0.081 (5) | 0.072 (5) | 0.000 (4) | 0.021 (4) | 0.010 (4) |
OA34 | 0.068 (5) | 0.103 (7) | 0.063 (5) | 0.008 (5) | 0.014 (4) | 0.016 (5) |
OA44 | 0.058 (4) | 0.055 (4) | 0.065 (5) | −0.006 (3) | 0.016 (4) | −0.008 (3) |
OA54 | 0.068 (5) | 0.092 (6) | 0.069 (5) | 0.004 (5) | 0.017 (4) | −0.020 (5) |
OA25 | 0.083 (5) | 0.061 (5) | 0.061 (4) | 0.002 (4) | 0.015 (4) | 0.008 (4) |
OA35 | 0.091 (6) | 0.080 (6) | 0.057 (5) | 0.015 (5) | 0.021 (4) | 0.009 (4) |
OA45 | 0.064 (5) | 0.051 (4) | 0.083 (5) | −0.001 (4) | 0.017 (4) | −0.006 (4) |
OA55 | 0.060 (5) | 0.063 (5) | 0.077 (5) | −0.007 (4) | 0.014 (4) | −0.006 (4) |
OA65 | 0.089 (7) | 0.154 (11) | 0.103 (8) | −0.004 (7) | −0.005 (6) | −0.006 (7) |
OA26 | 0.085 (6) | 0.064 (5) | 0.071 (5) | −0.006 (4) | 0.024 (4) | 0.010 (4) |
OA36 | 0.101 (6) | 0.059 (5) | 0.065 (5) | −0.012 (5) | 0.023 (4) | −0.006 (4) |
OA46 | 0.059 (4) | 0.047 (4) | 0.066 (5) | −0.002 (3) | 0.018 (4) | 0.005 (3) |
OA56 | 0.067 (5) | 0.059 (5) | 0.071 (5) | −0.010 (4) | 0.000 (4) | −0.002 (4) |
OA66 | 0.100 (8) | 0.131 (10) | 0.134 (10) | 0.001 (7) | 0.000 (7) | 0.057 (8) |
OA27 | 0.078 (5) | 0.061 (4) | 0.060 (4) | −0.013 (4) | 0.030 (4) | −0.004 (4) |
OA37 | 0.075 (5) | 0.090 (6) | 0.056 (4) | −0.016 (5) | 0.014 (4) | 0.004 (4) |
OA47 | 0.064 (4) | 0.046 (4) | 0.073 (5) | 0.010 (3) | 0.025 (4) | 0.006 (4) |
OA57 | 0.063 (4) | 0.058 (5) | 0.060 (4) | 0.005 (4) | 0.015 (4) | 0.005 (4) |
OA67 | 0.088 (6) | 0.067 (5) | 0.077 (5) | 0.013 (5) | 0.025 (4) | 0.020 (4) |
OB21 | 0.079 (5) | 0.086 (6) | 0.050 (4) | 0.000 (4) | 0.010 (4) | −0.014 (4) |
OB31 | 0.096 (6) | 0.091 (6) | 0.054 (4) | −0.012 (5) | 0.027 (4) | −0.011 (4) |
OB41 | 0.082 (5) | 0.047 (4) | 0.055 (4) | −0.003 (4) | 0.014 (4) | 0.001 (3) |
OB51 | 0.075 (5) | 0.068 (5) | 0.054 (4) | −0.005 (4) | 0.004 (4) | 0.008 (4) |
OB61 | 0.097 (6) | 0.094 (6) | 0.064 (5) | −0.013 (5) | 0.002 (5) | 0.004 (5) |
OB22 | 0.094 (6) | 0.067 (5) | 0.069 (5) | −0.001 (4) | 0.028 (4) | −0.005 (4) |
OB32 | 0.117 (7) | 0.068 (5) | 0.071 (5) | −0.008 (5) | 0.044 (5) | 0.006 (4) |
OB42 | 0.074 (5) | 0.043 (4) | 0.068 (5) | −0.004 (4) | 0.009 (4) | 0.002 (3) |
OB52 | 0.087 (5) | 0.045 (4) | 0.063 (5) | −0.003 (4) | 0.009 (4) | 0.002 (3) |
OB62 | 0.142 (9) | 0.085 (6) | 0.084 (6) | 0.016 (6) | 0.063 (6) | 0.003 (5) |
OB23 | 0.107 (7) | 0.061 (5) | 0.089 (6) | 0.017 (5) | 0.034 (5) | 0.006 (4) |
OB33 | 0.116 (7) | 0.065 (5) | 0.061 (5) | 0.018 (5) | 0.026 (5) | 0.011 (4) |
OB43 | 0.070 (5) | 0.059 (5) | 0.065 (5) | −0.004 (4) | 0.010 (4) | −0.005 (4) |
OB53 | 0.093 (6) | 0.061 (5) | 0.069 (5) | 0.007 (4) | 0.004 (4) | −0.005 (4) |
OB63a | 0.22 (3) | 0.117 (17) | 0.069 (12) | 0.037 (18) | 0.001 (13) | −0.015 (11) |
OB63b | 0.21 (3) | 0.075 (14) | 0.034 (11) | −0.010 (16) | 0.040 (13) | −0.005 (9) |
OB24 | 0.083 (5) | 0.076 (5) | 0.068 (5) | 0.002 (5) | 0.023 (4) | 0.003 (4) |
OB34 | 0.074 (5) | 0.105 (7) | 0.056 (5) | 0.000 (5) | 0.003 (4) | 0.011 (5) |
OB44 | 0.073 (5) | 0.050 (4) | 0.061 (4) | 0.002 (4) | 0.015 (4) | −0.007 (3) |
OB54 | 0.088 (6) | 0.074 (5) | 0.057 (5) | −0.005 (5) | 0.013 (4) | −0.014 (4) |
OB64 | 0.154 (10) | 0.116 (9) | 0.112 (8) | 0.007 (8) | 0.062 (8) | −0.034 (7) |
OB25 | 0.098 (6) | 0.065 (5) | 0.061 (5) | −0.006 (5) | 0.019 (4) | −0.004 (4) |
OB35 | 0.103 (7) | 0.069 (5) | 0.065 (5) | −0.024 (5) | 0.011 (5) | −0.004 (4) |
OB45 | 0.070 (5) | 0.048 (4) | 0.072 (5) | 0.004 (4) | 0.020 (4) | −0.007 (4) |
OB55 | 0.090 (6) | 0.053 (4) | 0.064 (5) | −0.001 (4) | 0.025 (4) | −0.001 (4) |
OB65 | 0.121 (8) | 0.095 (7) | 0.085 (6) | −0.023 (6) | 0.040 (6) | −0.002 (5) |
OB26 | 0.080 (6) | 0.055 (5) | 0.088 (6) | −0.005 (4) | −0.003 (5) | 0.016 (4) |
OB36 | 0.102 (6) | 0.065 (5) | 0.055 (4) | 0.000 (5) | 0.014 (4) | 0.000 (4) |
OB46 | 0.065 (5) | 0.049 (4) | 0.068 (5) | −0.003 (3) | 0.020 (4) | 0.001 (3) |
O56B | 0.087 (5) | 0.065 (5) | 0.080 (5) | 0.008 (4) | 0.045 (4) | 0.000 (4) |
OB66 | 0.115 (9) | 0.136 (10) | 0.124 (9) | 0.010 (8) | 0.054 (7) | 0.033 (8) |
OB27 | 0.084 (6) | 0.073 (5) | 0.060 (5) | 0.000 (4) | 0.005 (4) | 0.001 (4) |
OB37 | 0.089 (6) | 0.090 (6) | 0.069 (5) | 0.018 (5) | 0.025 (4) | −0.013 (5) |
OB47 | 0.082 (5) | 0.053 (4) | 0.061 (4) | −0.006 (4) | 0.012 (4) | 0.002 (4) |
OB57 | 0.094 (6) | 0.073 (5) | 0.051 (4) | 0.012 (4) | 0.024 (4) | 0.009 (4) |
O63A | 0.092 (8) | 0.077 (7) | 0.085 (8) | 0.011 (6) | 0.011 (6) | 0.011 (6) |
O35A | 0.23 (4) | 0.13 (2) | 0.43 (7) | −0.12 (3) | 0.27 (5) | −0.11 (3) |
O67A | 0.080 (7) | 0.077 (6) | 0.078 (6) | 0.005 (5) | 0.028 (5) | 0.016 (5) |
O61B1 | 0.074 (7) | 0.102 (8) | 0.073 (7) | 0.023 (6) | 0.024 (5) | 0.015 (6) |
O65A2 | 0.066 (14) | 0.11 (2) | 0.132 (19) | 0.018 (13) | 0.002 (12) | −0.023 (16) |
O21B1 | 0.068 (13) | 0.090 (16) | 0.112 (18) | −0.020 (11) | 0.038 (13) | −0.009 (13) |
O66B3 | 0.16 (2) | 0.064 (11) | 0.108 (15) | −0.044 (13) | −0.047 (15) | 0.031 (11) |
O64Aa2 | 0.084 (13) | 0.20 (3) | 0.076 (12) | −0.054 (15) | 0.022 (10) | −0.033 (15) |
O24B | 0.092 (18) | 0.042 (13) | 0.18 (3) | −0.023 (12) | −0.015 (18) | 0.048 (16) |
O67Ba2 | 0.08 (3) | 0.10 (3) | 0.32 (8) | 0.01 (2) | 0.10 (4) | 0.07 (4) |
O24A | 0.14 (4) | 0.09 (2) | 0.22 (5) | 0.07 (2) | 0.09 (4) | 0.03 (2) |
O23A | 0.122 (18) | 0.14 (2) | 0.097 (15) | 0.040 (16) | 0.018 (13) | 0.027 (15) |
O65B | 0.055 (13) | 0.064 (14) | 0.21 (3) | −0.011 (11) | 0.054 (16) | −0.013 (17) |
O61B2 | 0.20 (3) | 0.105 (19) | 0.17 (3) | 0.04 (2) | 0.14 (3) | 0.04 (2) |
O22A | 0.07 (2) | 0.07 (2) | 0.37 (8) | −0.021 (17) | 0.09 (4) | −0.03 (3) |
O63Bb2 | 0.10 (2) | 0.14 (3) | 0.10 (2) | −0.04 (2) | 0.013 (19) | 0.07 (2) |
O22B | 0.20 (3) | 0.118 (18) | 0.47 (6) | 0.030 (19) | 0.18 (4) | 0.03 (3) |
Geometric parameters (Å, º) top
CA11—OA51 | 1.398 (14) | CB34—OB34 | 1.421 (13) |
CA11—OA47 | 1.425 (14) | CB34—CB44 | 1.489 (16) |
CA11—CA21 | 1.490 (16) | CB44—OB44 | 1.430 (14) |
CA21—OA21 | 1.421 (14) | CB44—CB54 | 1.491 (16) |
CA21—CA31 | 1.508 (16) | CB54—OB54 | 1.439 (15) |
CA31—OA31 | 1.435 (13) | CB54—CB64 | 1.527 (18) |
CA31—CA41 | 1.483 (15) | CB64—OB64 | 1.377 (18) |
CA41—OA41 | 1.425 (13) | OB44—CB15 | 1.403 (14) |
CA41—CA51 | 1.543 (17) | CB15—OB55 | 1.406 (14) |
CA51—OA51 | 1.421 (16) | CB15—CB25 | 1.529 (16) |
CA51—CA61 | 1.60 (2) | CB25—OB25 | 1.430 (14) |
CA61—OA61a | 1.484 (18) | CB25—CB35 | 1.482 (17) |
CA61—OA61b | 1.495 (16) | CB35—OB35 | 1.448 (14) |
OA41—CA12 | 1.393 (14) | CB35—CB45 | 1.527 (16) |
CA12—OA52 | 1.420 (14) | CB45—OB45 | 1.423 (14) |
CA12—CA22 | 1.564 (17) | CB45—CB55 | 1.521 (17) |
CA22—OA22 | 1.413 (13) | CB55—OB55 | 1.449 (14) |
CA22—CA32 | 1.491 (16) | CB55—CB65 | 1.480 (18) |
CA32—OA32 | 1.449 (14) | CB65—OB65 | 1.429 (17) |
CA32—CA42 | 1.494 (16) | OB45—CB16 | 1.407 (14) |
CA42—OA42 | 1.435 (14) | CB16—O56B | 1.417 (14) |
CA42—CA52 | 1.548 (16) | CB16—CB26 | 1.512 (17) |
CA52—OA52 | 1.430 (15) | CB26—OB26 | 1.421 (14) |
CA52—CA62 | 1.493 (19) | CB26—CB36 | 1.523 (17) |
CA62—OA62 | 1.402 (19) | CB36—OB36 | 1.398 (13) |
OA42—CA13 | 1.391 (13) | CB36—CB46 | 1.518 (15) |
CA13—OA53 | 1.421 (14) | CB46—OB46 | 1.424 (13) |
CA13—CA23 | 1.545 (16) | CB46—CB56 | 1.551 (16) |
CA23—OA23 | 1.419 (14) | CB56—O56B | 1.424 (14) |
CA23—CA33 | 1.516 (16) | CB56—CB66 | 1.521 (19) |
CA33—OA33 | 1.415 (13) | CB66—OB66 | 1.391 (19) |
CA33—CA43 | 1.488 (15) | OB46—CB17 | 1.426 (14) |
CA43—OA43 | 1.433 (13) | CB17—OB57 | 1.424 (14) |
CA43—CA53 | 1.525 (15) | CB17—CB27 | 1.494 (16) |
CA53—OA53 | 1.430 (14) | CB27—OB27 | 1.414 (13) |
CA53—CA63 | 1.487 (17) | CB27—CB37 | 1.492 (16) |
CA63—OA63 | 1.421 (15) | CB37—OB37 | 1.416 (14) |
OA43—CA14 | 1.418 (14) | CB37—CB47 | 1.519 (16) |
CA14—OA54 | 1.403 (14) | CB47—OB47 | 1.451 (14) |
CA14—CA24 | 1.526 (16) | CB47—CB57 | 1.535 (16) |
CA24—OA24 | 1.415 (14) | CB57—OB57 | 1.402 (14) |
CA24—CA34 | 1.527 (16) | CB57—CB67 | 1.540 (18) |
CA34—OA34 | 1.424 (13) | CB67—OB67a | 1.36 (2) |
CA34—CA44 | 1.471 (15) | CB67—OB67b | 1.50 (4) |
CA44—OA44 | 1.415 (13) | O21B1—O35B | 0.70 (5) |
CA44—CA54 | 1.547 (16) | O24A—O22A | 0.85 (12) |
CA54—OA54 | 1.430 (15) | O63Bb2—O63Bb1 | 0.83 (5) |
CA54—CA64 | 1.50 (2) | W21—O23B2 | 0.71 (7) |
CA64—OA64a | 1.22 (6) | W21—O35B | 1.71 (8) |
CA64—OA64b | 1.37 (2) | O35B—O23B2 | 1.28 (6) |
OA44—CA15 | 1.436 (13) | O26B1—O26B3 | 1.00 (6) |
CA15—OA55 | 1.410 (13) | O26B1—O26B2 | 1.07 (6) |
CA15—CA25 | 1.495 (15) | O35B—O26B3i | 1.25 (9) |
CA25—OA25 | 1.438 (13) | O26A1—O26A2ii | 1.07 (7) |
CA25—CA35 | 1.490 (16) | W32—O64B | 1.47 (9) |
CA35—OA35 | 1.434 (13) | W32—O61Ab | 1.60 (9) |
CA35—CA45 | 1.523 (16) | W33—W43 | 1.31 (10) |
CA45—OA45 | 1.436 (14) | O32A—O26A1iii | 1.20 (5) |
CA45—CA55 | 1.504 (16) | O26A1—O32Ai | 1.20 (5) |
CA55—OA55 | 1.452 (14) | O26B2—O26B2iv | 1.21 (10) |
CA55—CA65 | 1.484 (18) | W43—W45 | 1.54 (11) |
CA65—OA65 | 1.411 (17) | O26B3—O35Biii | 1.25 (9) |
OA45—CA16 | 1.422 (14) | O22A—O36A | 0.97 (13) |
CA16—OA56 | 1.405 (14) | O64B—O66B3 | 1.69 (14) |
CA16—CA26 | 1.500 (17) | N1A—C1A | 1.430 (7) |
CA26—OA26 | 1.432 (14) | C1A—C2A | 1.3900 |
CA26—CA36 | 1.501 (16) | C1A—C6A | 1.3900 |
CA36—OA36 | 1.431 (13) | C2A—C3A | 1.3900 |
CA36—CA46 | 1.559 (15) | C3A—C4A | 1.3900 |
CA46—OA46 | 1.419 (13) | C4A—C5A | 1.3900 |
CA46—CA56 | 1.493 (16) | C4A—C7A | 1.48 (4) |
CA56—OA56 | 1.451 (14) | C5A—C6A | 1.3900 |
CA56—CA66 | 1.533 (18) | C7A—C8A | 1.56 (5) |
CA66—OA66 | 1.410 (18) | C8A—C9A | 1.522 (7) |
OA46—CA17 | 1.415 (13) | C9A—C10A | 1.3900 |
CA17—OA57 | 1.372 (13) | C9A—C14A | 1.3900 |
CA17—CA27 | 1.551 (15) | C10A—C11A | 1.3900 |
CA27—OA27 | 1.415 (12) | C11A—C12A | 1.3900 |
CA27—CA37 | 1.522 (15) | C12A—C13A | 1.3900 |
CA37—OA37 | 1.444 (13) | C12A—N2A | 1.438 (7) |
CA37—CA47 | 1.458 (15) | C13A—C14A | 1.3900 |
CA47—OA47 | 1.454 (13) | N1B—C2B | 1.428 (7) |
CA47—CA57 | 1.491 (15) | C1B—C2B | 1.3900 |
CA57—OA57 | 1.440 (13) | C1B—C6B | 1.3900 |
CA57—CA67 | 1.547 (16) | C1B—N1C | 1.432 (7) |
CA67—OA67 | 1.415 (15) | C2B—C3B | 1.3900 |
CB11—OB51 | 1.394 (13) | C3B—C4B | 1.3900 |
CB11—OB47 | 1.421 (14) | C4B—C7C | 1.35 (4) |
CB11—CB21 | 1.467 (16) | C4B—C5B | 1.3900 |
CB21—OB21 | 1.407 (13) | C5B—C6B | 1.3900 |
CB21—CB31 | 1.488 (16) | C5B—C7B | 1.518 (7) |
CB31—OB31 | 1.419 (14) | C7B—C8B | 1.55 (5) |
CB31—CB41 | 1.530 (16) | C8B—C9B | 1.50 (4) |
CB41—OB41 | 1.434 (13) | C8B—C10C | 1.75 (4) |
CB41—CB51 | 1.546 (16) | C8B—C9C | 1.92 (5) |
CB51—OB51 | 1.420 (14) | C9B—C9C | 0.57 (3) |
CB51—CB61 | 1.483 (17) | C9B—C10C | 1.07 (3) |
CB61—OB61 | 1.443 (16) | C9B—C10B | 1.3900 |
OB41—CB12 | 1.412 (14) | C9B—C14B | 1.3900 |
CB12—OB52 | 1.414 (14) | C9B—C14C | 1.43 (3) |
CB12—CB22 | 1.489 (16) | C9B—C11C | 1.91 (3) |
CB22—OB22 | 1.422 (14) | C9B—C8C | 2.03 (3) |
CB22—CB32 | 1.517 (17) | C10B—C9C | 1.28 (3) |
CB32—OB32 | 1.403 (14) | C10B—C11B | 1.3900 |
CB32—CB42 | 1.498 (16) | C10B—C13C | 1.58 (3) |
CB42—OB42 | 1.438 (14) | C11B—C12B | 1.3900 |
CB42—CB52 | 1.521 (16) | C11B—C14C | 1.51 (4) |
CB52—OB52 | 1.474 (14) | C12B—C13B | 1.3900 |
CB52—CB62 | 1.479 (16) | C12B—N2B | 1.430 (7) |
CB62—OB62 | 1.434 (15) | C12B—C13Biv | 1.95 (4) |
OB42—CB13 | 1.441 (15) | C13B—C14B | 1.3900 |
CB13—OB53 | 1.457 (15) | C13B—N2Biv | 1.73 (3) |
CB13—CB23 | 1.524 (18) | C13B—C12Biv | 1.95 (5) |
CB23—OB23 | 1.376 (15) | C14B—C10C | 0.93 (3) |
CB23—CB33 | 1.537 (18) | C14B—C9C | 1.35 (3) |
CB33—OB33 | 1.425 (14) | N2B—C13Biv | 1.73 (4) |
CB33—CB43 | 1.500 (16) | N2C—C12Civ | 1.43 (2) |
CB43—OB43 | 1.419 (14) | N2C—C12C | 1.431 (7) |
CB43—CB53 | 1.524 (17) | C7C—C8C | 1.68 (5) |
CB53—OB53 | 1.424 (16) | C8C—C9C | 1.522 (7) |
CB53—CB63 | 1.56 (2) | C9C—C10C | 1.3900 |
CB63—OB63a | 1.36 (3) | C9C—C14C | 1.3900 |
CB63—OB63b | 1.41 (2) | C10C—C11C | 1.3900 |
OB43—CB14 | 1.392 (14) | C11C—C12C | 1.3900 |
CB14—OB54 | 1.392 (14) | C12C—C13C | 1.3900 |
CB14—CB24 | 1.526 (17) | C12C—C12Civ | 1.82 (4) |
CB24—OB24 | 1.427 (15) | C13C—C14C | 1.3900 |
CB24—CB34 | 1.472 (17) | | |
| | | |
OA51—CA11—OA47 | 110.9 (10) | CB25—CB35—CB45 | 109.4 (10) |
OA51—CA11—CA21 | 111.6 (10) | OB45—CB45—CB55 | 109.5 (10) |
OA47—CA11—CA21 | 107.9 (9) | OB45—CB45—CB35 | 106.6 (9) |
OA21—CA21—CA11 | 110.2 (9) | CB55—CB45—CB35 | 110.6 (10) |
OA21—CA21—CA31 | 111.8 (9) | OB55—CB55—CB65 | 107.7 (10) |
CA11—CA21—CA31 | 110.6 (10) | OB55—CB55—CB45 | 110.3 (10) |
OA31—CA31—CA41 | 109.4 (9) | CB65—CB55—CB45 | 113.4 (11) |
OA31—CA31—CA21 | 110.7 (9) | OB65—CB65—CB55 | 111.4 (11) |
CA41—CA31—CA21 | 109.8 (9) | CB16—OB45—CB45 | 118.2 (9) |
OA41—CA41—CA31 | 109.4 (9) | CB15—OB55—CB55 | 114.4 (9) |
OA41—CA41—CA51 | 109.9 (9) | OB45—CB16—O56B | 110.8 (9) |
CA31—CA41—CA51 | 108.7 (9) | OB45—CB16—CB26 | 109.4 (9) |
OA51—CA51—CA41 | 111.2 (11) | O56B—CB16—CB26 | 110.6 (10) |
OA51—CA51—CA61 | 103.8 (11) | OB26—CB26—CB16 | 111.0 (10) |
CA41—CA51—CA61 | 115.1 (11) | OB26—CB26—CB36 | 110.3 (10) |
OA61a—CA61—OA61b | 139 (2) | CB16—CB26—CB36 | 110.7 (10) |
OA61a—CA61—CA51 | 95.5 (17) | OB36—CB36—CB46 | 110.1 (9) |
OA61b—CA61—CA51 | 106.0 (14) | OB36—CB36—CB26 | 111.0 (9) |
CA12—OA41—CA41 | 117.8 (9) | CB46—CB36—CB26 | 107.6 (9) |
CA11—OA51—CA51 | 114.2 (9) | OB46—CB46—CB36 | 108.8 (9) |
OA41—CA12—OA52 | 112.8 (10) | OB46—CB46—CB56 | 109.3 (9) |
OA41—CA12—CA22 | 107.4 (9) | CB36—CB46—CB56 | 110.9 (9) |
OA52—CA12—CA22 | 108.9 (10) | O56B—CB56—CB66 | 107.1 (10) |
OA22—CA22—CA32 | 115.1 (9) | O56B—CB56—CB46 | 109.9 (9) |
OA22—CA22—CA12 | 109.4 (9) | CB66—CB56—CB46 | 112.5 (11) |
CA32—CA22—CA12 | 108.0 (9) | OB66—CB66—CB56 | 111.2 (13) |
OA32—CA32—CA22 | 107.9 (9) | CB46—OB46—CB17 | 118.4 (8) |
OA32—CA32—CA42 | 108.1 (9) | CB16—O56B—CB56 | 114.0 (8) |
CA22—CA32—CA42 | 111.7 (10) | OB57—CB17—OB46 | 110.4 (9) |
OA42—CA42—CA32 | 109.4 (9) | OB57—CB17—CB27 | 110.5 (9) |
OA42—CA42—CA52 | 108.3 (9) | OB46—CB17—CB27 | 108.2 (9) |
CA32—CA42—CA52 | 109.9 (10) | OB27—CB27—CB37 | 111.3 (9) |
OA52—CA52—CA62 | 107.4 (10) | OB27—CB27—CB17 | 110.0 (9) |
OA52—CA52—CA42 | 109.5 (9) | CB37—CB27—CB17 | 110.4 (10) |
CA62—CA52—CA42 | 113.1 (11) | OB37—CB37—CB27 | 109.2 (9) |
OA62—CA62—CA52 | 113.0 (13) | OB37—CB37—CB47 | 110.0 (9) |
CA13—OA42—CA42 | 120.1 (8) | CB27—CB37—CB47 | 108.9 (9) |
CA12—OA52—CA52 | 114.9 (9) | OB47—CB47—CB37 | 108.2 (9) |
OA42—CA13—OA53 | 112.3 (9) | OB47—CB47—CB57 | 108.6 (9) |
OA42—CA13—CA23 | 107.3 (9) | CB37—CB47—CB57 | 109.3 (9) |
OA53—CA13—CA23 | 109.1 (9) | OB57—CB57—CB47 | 111.9 (9) |
OA23—CA23—CA33 | 112.1 (9) | OB57—CB57—CB67 | 106.9 (9) |
OA23—CA23—CA13 | 110.2 (9) | CB47—CB57—CB67 | 109.2 (10) |
CA33—CA23—CA13 | 108.3 (9) | OB67a—CB67—OB67b | 100.6 (18) |
OA33—CA33—CA43 | 111.1 (9) | OB67a—CB67—CB57 | 112.0 (13) |
OA33—CA33—CA23 | 108.6 (9) | OB67b—CB67—CB57 | 110.3 (17) |
CA43—CA33—CA23 | 109.3 (9) | CB11—OB47—CB47 | 119.6 (9) |
OA43—CA43—CA33 | 107.2 (8) | CB57—OB57—CB17 | 114.1 (9) |
OA43—CA43—CA53 | 109.9 (8) | O23B2—W21—O35B | 42 (6) |
CA33—CA43—CA53 | 112.5 (9) | O23B2—O35B—W21 | 22 (3) |
OA53—CA53—CA63 | 106.4 (9) | O26B3—O26B1—O26B2 | 160 (7) |
OA53—CA53—CA43 | 110.9 (9) | O64B—W32—O61Ab | 140 (6) |
CA63—CA53—CA43 | 111.3 (10) | W21—O23B2—O35B | 116 (8) |
OA63—CA63—CA53 | 113.9 (10) | O26B1—O26B2—O26B2iv | 125 (5) |
CA14—OA43—CA43 | 117.6 (8) | W33—W43—W45 | 146 (8) |
CA13—OA53—CA53 | 114.4 (8) | O26B1—O26B3—O35Biii | 149 (8) |
OA54—CA14—OA43 | 111.6 (9) | O24A—O22A—O36A | 28 (6) |
OA54—CA14—CA24 | 109.9 (10) | W32—O64B—O66B3 | 113 (7) |
OA43—CA14—CA24 | 107.9 (9) | C2A—C1A—C6A | 120.0 |
OA24—CA24—CA14 | 109.9 (9) | C2A—C1A—N1A | 119.9 (6) |
OA24—CA24—CA34 | 112.3 (9) | C6A—C1A—N1A | 120.0 (6) |
CA14—CA24—CA34 | 110.4 (9) | C3A—C2A—C1A | 120.0 |
OA34—CA34—CA44 | 110.4 (9) | C2A—C3A—C4A | 120.0 |
OA34—CA34—CA24 | 109.5 (9) | C5A—C4A—C3A | 120.0 |
CA44—CA34—CA24 | 109.1 (9) | C5A—C4A—C7A | 117 (2) |
OA44—CA44—CA34 | 108.8 (9) | C3A—C4A—C7A | 123 (2) |
OA44—CA44—CA54 | 109.9 (9) | C4A—C5A—C6A | 120.0 |
CA34—CA44—CA54 | 110.5 (9) | C5A—C6A—C1A | 120.0 |
OA54—CA54—CA64 | 108.6 (10) | C4A—C7A—C8A | 112 (3) |
OA54—CA54—CA44 | 109.5 (9) | C9A—C8A—C7A | 106 (3) |
CA64—CA54—CA44 | 112.8 (11) | C10A—C9A—C14A | 120.0 |
OA64a—CA64—OA64b | 103 (3) | C10A—C9A—C8A | 119.8 (6) |
OA64a—CA64—CA54 | 112 (3) | C14A—C9A—C8A | 119.8 (6) |
OA64b—CA64—CA54 | 110.4 (14) | C11A—C10A—C9A | 120.0 |
CA44—OA44—CA15 | 118.4 (8) | C10A—C11A—C12A | 120.0 |
CA14—OA54—CA54 | 114.9 (9) | C11A—C12A—C13A | 120.0 |
OA55—CA15—OA44 | 111.1 (8) | C11A—C12A—N2A | 119.9 (6) |
OA55—CA15—CA25 | 110.9 (9) | C13A—C12A—N2A | 119.7 (6) |
OA44—CA15—CA25 | 107.7 (9) | C14A—C13A—C12A | 120.0 |
OA25—CA25—CA35 | 111.9 (9) | C13A—C14A—C9A | 120.0 |
OA25—CA25—CA15 | 110.2 (9) | C2B—C1B—C6B | 120.0 |
CA35—CA25—CA15 | 111.3 (10) | C2B—C1B—N1C | 120.0 (6) |
OA35—CA35—CA25 | 112.6 (9) | C6B—C1B—N1C | 119.9 (6) |
OA35—CA35—CA45 | 109.2 (9) | C3B—C2B—C1B | 120.0 |
CA25—CA35—CA45 | 109.1 (9) | C3B—C2B—N1B | 119.3 (6) |
OA45—CA45—CA55 | 109.3 (9) | C1B—C2B—N1B | 120.7 (6) |
OA45—CA45—CA35 | 106.7 (9) | C2B—C3B—C4B | 120.0 |
CA55—CA45—CA35 | 111.7 (9) | C7C—C4B—C5B | 105.2 (19) |
OA55—CA55—CA65 | 105.2 (10) | C7C—C4B—C3B | 134.2 (19) |
OA55—CA55—CA45 | 111.6 (9) | C5B—C4B—C3B | 120.0 |
CA65—CA55—CA45 | 114.2 (10) | C6B—C5B—C4B | 120.0 |
OA65—CA65—CA55 | 113.1 (11) | C6B—C5B—C7B | 120.8 (6) |
CA16—OA45—CA45 | 117.9 (9) | C4B—C5B—C7B | 118.9 (6) |
CA15—OA55—CA55 | 114.3 (8) | C5B—C6B—C1B | 120.0 |
OA56—CA16—OA45 | 111.7 (9) | C5B—C7B—C8B | 113 (3) |
OA56—CA16—CA26 | 109.6 (10) | C9B—C8B—C7B | 127 (3) |
OA45—CA16—CA26 | 108.6 (9) | C9B—C8B—C10C | 37.4 (13) |
OA26—CA26—CA16 | 110.6 (10) | C7B—C8B—C10C | 124 (3) |
OA26—CA26—CA36 | 109.1 (9) | C9B—C8B—C9C | 12.8 (13) |
CA16—CA26—CA36 | 110.8 (10) | C7B—C8B—C9C | 115 (2) |
OA36—CA36—CA26 | 110.6 (9) | C10C—C8B—C9C | 44.2 (11) |
OA36—CA36—CA46 | 108.1 (8) | C9C—C9B—C10C | 113 (4) |
CA26—CA36—CA46 | 107.3 (9) | C9C—C9B—C10B | 67 (3) |
OA46—CA46—CA56 | 109.6 (9) | C10C—C9B—C10B | 151 (2) |
OA46—CA46—CA36 | 107.9 (8) | C9C—C9B—C14B | 74 (3) |
CA56—CA46—CA36 | 109.7 (9) | C10C—C9B—C14B | 41.8 (16) |
OA56—CA56—CA46 | 111.0 (9) | C10B—C9B—C14B | 120.0 |
OA56—CA56—CA66 | 105.9 (9) | C9C—C9B—C14C | 75 (2) |
CA46—CA56—CA66 | 114.0 (10) | C10C—C9B—C14C | 150 (3) |
OA66—CA66—CA56 | 108.6 (11) | C10B—C9B—C14C | 8.3 (11) |
CA17—OA46—CA46 | 118.8 (8) | C14B—C9B—C14C | 125.2 (16) |
CA16—OA56—CA56 | 112.6 (8) | C9C—C9B—C8B | 131 (5) |
OA57—CA17—OA46 | 113.7 (9) | C10C—C9B—C8B | 84 (2) |
OA57—CA17—CA27 | 110.7 (9) | C10B—C9B—C8B | 119.0 (18) |
OA46—CA17—CA27 | 108.0 (9) | C14B—C9B—C8B | 121.0 (18) |
OA27—CA27—CA37 | 112.6 (9) | C14C—C9B—C8B | 114 (2) |
OA27—CA27—CA17 | 111.6 (9) | C9C—C9B—C11C | 147 (4) |
CA37—CA27—CA17 | 106.6 (9) | C10C—C9B—C11C | 45.4 (11) |
OA37—CA37—CA47 | 112.1 (9) | C10B—C9B—C11C | 118.4 (13) |
OA37—CA37—CA27 | 108.4 (9) | C14B—C9B—C11C | 76.2 (11) |
CA47—CA37—CA27 | 109.2 (9) | C14C—C9B—C11C | 111.9 (18) |
OA47—CA47—CA37 | 107.4 (8) | C8B—C9B—C11C | 77.7 (18) |
OA47—CA47—CA57 | 107.9 (8) | C9C—C9B—C8C | 23 (3) |
CA37—CA47—CA57 | 113.3 (9) | C10C—C9B—C8C | 104.4 (19) |
OA57—CA57—CA47 | 110.2 (9) | C10B—C9B—C8C | 84.6 (11) |
OA57—CA57—CA67 | 106.2 (9) | C14B—C9B—C8C | 73.8 (12) |
CA47—CA57—CA67 | 114.0 (10) | C14C—C9B—C8C | 92.5 (13) |
OA67—CA67—CA57 | 112.2 (10) | C8B—C9B—C8C | 111 (2) |
CA11—OA47—CA47 | 120.1 (8) | C11C—C9B—C8C | 148.8 (15) |
CA17—OA57—CA57 | 113.6 (8) | C9C—C10B—C9B | 24.0 (12) |
OB51—CB11—OB47 | 110.0 (9) | C9C—C10B—C11B | 104.3 (14) |
OB51—CB11—CB21 | 112.3 (10) | C9B—C10B—C11B | 120.0 |
OB47—CB11—CB21 | 108.1 (9) | C9C—C10B—C13C | 114.5 (16) |
OB21—CB21—CB11 | 111.9 (10) | C9B—C10B—C13C | 91.6 (12) |
OB21—CB21—CB31 | 111.4 (10) | C11B—C10B—C13C | 105.3 (16) |
CB11—CB21—CB31 | 110.4 (10) | C10B—C11B—C12B | 120.0 |
OB31—CB31—CB21 | 112.1 (9) | C10B—C11B—C14C | 6.8 (12) |
OB31—CB31—CB41 | 107.3 (9) | C12B—C11B—C14C | 123.0 (10) |
CB21—CB31—CB41 | 108.2 (9) | C13B—C12B—C11B | 120.0 |
OB41—CB41—CB31 | 108.1 (9) | C13B—C12B—N2B | 120.3 (6) |
OB41—CB41—CB51 | 109.6 (9) | C11B—C12B—N2B | 119.7 (6) |
CB31—CB41—CB51 | 111.1 (9) | C13B—C12B—C13Biv | 90.0 (19) |
OB51—CB51—CB61 | 107.7 (10) | C11B—C12B—C13Biv | 118.6 (13) |
OB51—CB51—CB41 | 111.2 (9) | N2B—C12B—C13Biv | 59 (2) |
CB61—CB51—CB41 | 114.3 (10) | C14B—C13B—C12B | 120.0 |
OB61—CB61—CB51 | 110.0 (10) | C14B—C13B—N2Biv | 132.4 (17) |
CB12—OB41—CB41 | 119.3 (8) | C12B—C13B—N2Biv | 107.1 (17) |
CB11—OB51—CB51 | 116.5 (9) | C14B—C13B—C12Biv | 125.1 (10) |
OB41—CB12—OB52 | 112.1 (9) | C12B—C13B—C12Biv | 89.3 (19) |
OB41—CB12—CB22 | 109.5 (9) | N2Biv—C13B—C12Biv | 45.3 (13) |
OB52—CB12—CB22 | 110.4 (10) | C10C—C14B—C9C | 72.6 (19) |
OB22—CB22—CB12 | 112.3 (10) | C10C—C14B—C13B | 154 (2) |
OB22—CB22—CB32 | 111.1 (9) | C9C—C14B—C13B | 103.5 (13) |
CB12—CB22—CB32 | 110.6 (10) | C10C—C14B—C9B | 50.0 (16) |
OB32—CB32—CB42 | 110.5 (10) | C9C—C14B—C9B | 23.8 (11) |
OB32—CB32—CB22 | 111.4 (10) | C13B—C14B—C9B | 120.0 |
CB42—CB32—CB22 | 109.2 (10) | C12B—N2B—C13Biv | 75 (2) |
OB42—CB42—CB32 | 108.1 (9) | C12Civ—N2C—C12C | 79 (3) |
OB42—CB42—CB52 | 107.5 (9) | C4B—C7C—C8C | 105 (3) |
CB32—CB42—CB52 | 111.9 (10) | C9C—C8C—C7C | 113 (2) |
OB52—CB52—CB62 | 105.9 (9) | C9C—C8C—C9B | 8.2 (11) |
OB52—CB52—CB42 | 108.4 (9) | C7C—C8C—C9B | 105 (2) |
CB62—CB52—CB42 | 115.0 (10) | C9B—C9C—C10B | 89 (3) |
OB62—CB62—CB52 | 112.0 (11) | C9B—C9C—C14B | 82 (3) |
CB42—OB42—CB13 | 117.9 (9) | C10B—C9C—C14B | 133 (3) |
CB12—OB52—CB52 | 112.4 (8) | C9B—C9C—C10C | 45 (3) |
OB42—CB13—OB53 | 107.5 (9) | C10B—C9C—C10C | 126.5 (11) |
OB42—CB13—CB23 | 109.2 (10) | C14B—C9C—C10C | 39.5 (12) |
OB53—CB13—CB23 | 110.9 (10) | C9B—C9C—C14C | 82 (3) |
OB23—CB23—CB13 | 110.9 (11) | C10B—C9C—C14C | 7.5 (12) |
OB23—CB23—CB33 | 113.1 (11) | C14B—C9C—C14C | 131.6 (17) |
CB13—CB23—CB33 | 108.8 (10) | C10C—C9C—C14C | 120.0 |
OB33—CB33—CB43 | 109.3 (10) | C9B—C9C—C8C | 149 (4) |
OB33—CB33—CB23 | 107.6 (9) | C10B—C9C—C8C | 113.9 (13) |
CB43—CB33—CB23 | 110.4 (10) | C14B—C9C—C8C | 94.7 (16) |
OB43—CB43—CB33 | 108.6 (9) | C10C—C9C—C8C | 119.4 (6) |
OB43—CB43—CB53 | 110.5 (10) | C14C—C9C—C8C | 120.6 (6) |
CB33—CB43—CB53 | 109.2 (10) | C9B—C9C—C8B | 36 (4) |
OB53—CB53—CB43 | 112.0 (10) | C10B—C9C—C8B | 100.5 (19) |
OB53—CB53—CB63 | 104.0 (11) | C14B—C9C—C8B | 99.2 (17) |
CB43—CB53—CB63 | 110.1 (11) | C10C—C9C—C8B | 61.1 (15) |
OB63a—CB63—OB63b | 116.5 (18) | C14C—C9C—C8B | 94.0 (15) |
OB63a—CB63—CB53 | 109.3 (15) | C8C—C9C—C8B | 116 (2) |
OB63b—CB63—CB53 | 112.1 (15) | C14B—C10C—C9B | 88.1 (19) |
CB14—OB43—CB43 | 119.6 (9) | C14B—C10C—C11C | 126 (3) |
CB53—OB53—CB13 | 114.5 (9) | C9B—C10C—C11C | 101.6 (16) |
OB54—CB14—OB43 | 112.5 (9) | C14B—C10C—C9C | 67.9 (19) |
OB54—CB14—CB24 | 108.4 (10) | C9B—C10C—C9C | 22.0 (14) |
OB43—CB14—CB24 | 108.2 (10) | C11C—C10C—C9C | 120.0 |
OB24—CB24—CB34 | 112.6 (10) | C14B—C10C—C8B | 139 (3) |
OB24—CB24—CB14 | 109.4 (10) | C9B—C10C—C8B | 58.9 (18) |
CB34—CB24—CB14 | 110.4 (10) | C11C—C10C—C8B | 86.7 (16) |
OB34—CB34—CB24 | 110.1 (9) | C9C—C10C—C8B | 74.7 (17) |
OB34—CB34—CB44 | 110.7 (9) | C10C—C11C—C12C | 120.0 |
CB24—CB34—CB44 | 109.7 (10) | C10C—C11C—C9B | 33.1 (8) |
OB44—CB44—CB34 | 109.5 (9) | C12C—C11C—C9B | 87.6 (8) |
OB44—CB44—CB54 | 108.8 (9) | C13C—C12C—C11C | 120.0 |
CB34—CB44—CB54 | 111.7 (10) | C13C—C12C—N2C | 122.0 (6) |
OB54—CB54—CB44 | 110.7 (10) | C11C—C12C—N2C | 118.0 (6) |
OB54—CB54—CB64 | 106.0 (10) | C13C—C12C—C12Civ | 112.6 (17) |
CB44—CB54—CB64 | 115.1 (10) | C11C—C12C—C12Civ | 102.9 (17) |
OB64—CB64—CB54 | 112.0 (12) | N2C—C12C—C12Civ | 50.5 (18) |
CB15—OB44—CB44 | 120.1 (8) | C14C—C13C—C12C | 120.0 |
CB14—OB54—CB54 | 114.4 (8) | C14C—C13C—C10B | 3.2 (15) |
OB44—CB15—OB55 | 111.7 (9) | C12C—C13C—C10B | 118.7 (9) |
OB44—CB15—CB25 | 107.2 (9) | C13C—C14C—C9C | 120.0 |
OB55—CB15—CB25 | 110.8 (9) | C13C—C14C—C9B | 98.6 (12) |
OB25—CB25—CB35 | 113.1 (10) | C9C—C14C—C9B | 23.2 (11) |
OB25—CB25—CB15 | 109.4 (9) | C13C—C14C—C11B | 109.4 (15) |
CB35—CB25—CB15 | 109.7 (10) | C9C—C14C—C11B | 93.2 (13) |
OB35—CB35—CB25 | 108.3 (10) | C9B—C14C—C11B | 110 (2) |
OB35—CB35—CB45 | 109.0 (9) | | |
Symmetry codes: (i) x+1/2, y−1/2, z; (ii) −x+1, y, −z; (iii) x−1/2, y+1/2, z; (iv) −x, y, −z+1. |
Crystal data top
C108H112N4O94.72 | F(000) = 3092 |
Mr = 2981.62 | Dx = 1.325 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54180 Å |
a = 15.394 (7) Å | Cell parameters from 30 reflections |
b = 31.995 (12) Å | θ = 10.0–20.3° |
c = 15.621 (7) Å | µ = 1.05 mm−1 |
β = 103.738 (15)° | T = 293 K |
V = 7473 (5) Å3 | Prism, colourless |
Z = 2 | 0.4 × 0.4 × 0.4 mm |
Data collection top
SYNTEX P21 diffractometer | Rint = 0.038 |
Radiation source: rotating anode | θmax = 55.0°, θmin = 2.8° |
Graphite monochromator | h = 0→15 |
θ/2θ scans | k = 0→32 |
9299 measured reflections | l = −16→16 |
9160 independent reflections | 3 standard reflections every 97 reflections |
6482 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.087 | Calculated w = 1/[σ2(Fo2) + (0.1439P)2 + 15.5108P] P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.259 | (Δ/σ)max = 0.016 |
S = 1.02 | Δρmax = 0.41 e Å−3 |
9160 reflections | Δρmin = −0.33 e Å−3 |
1111 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
15 restraints | Absolute structure parameter: 0.5 (4) |
Primary atom site location: isomorphous replacement | |
Crystal data top
C108H112N4O94.72 | V = 7473 (5) Å3 |
Mr = 2981.62 | Z = 2 |
Monoclinic, P21 | Cu Kα radiation |
a = 15.394 (7) Å | µ = 1.05 mm−1 |
b = 31.995 (12) Å | T = 293 K |
c = 15.621 (7) Å | 0.4 × 0.4 × 0.4 mm |
β = 103.738 (15)° | |
Data collection top
SYNTEX P21 diffractometer | Rint = 0.038 |
9299 measured reflections | θmax = 55.0° |
9160 independent reflections | 3 standard reflections every 97 reflections |
6482 reflections with I > 2σ(I) | |
Refinement top
R[F2 > 2σ(F2)] = 0.087 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.259 | Δρmax = 0.41 e Å−3 |
S = 1.02 | Δρmin = −0.33 e Å−3 |
9160 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
1111 parameters | Absolute structure parameter: 0.5 (4) |
15 restraints | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
CA11 | 0.0392 (9) | 0.5819 (4) | −0.4112 (9) | 0.066 (4)* | |
HA11 | 0.0185 | 0.5887 | −0.4739 | 0.085* | |
CA21 | 0.0895 (9) | 0.5414 (4) | −0.4008 (8) | 0.062 (3)* | |
HA21 | 0.1415 | 0.5449 | −0.4261 | 0.080* | |
CA31 | 0.1230 (9) | 0.5302 (4) | −0.3055 (8) | 0.056 (3)* | |
HA31 | 0.0715 | 0.5263 | −0.2794 | 0.073* | |
CA41 | 0.1784 (8) | 0.5648 (4) | −0.2594 (8) | 0.050 (3)* | |
HA41 | 0.2331 | 0.5664 | −0.2808 | 0.066* | |
CA51 | 0.1320 (9) | 0.6058 (4) | −0.2742 (9) | 0.064 (4)* | |
HA51 | 0.0812 | 0.6051 | −0.2464 | 0.083* | |
CA61 | 0.1914 (11) | 0.6427 (5) | −0.2365 (10) | 0.078 (4)* | |
HA61 | 0.1589 | 0.6684 | −0.2545 | 0.102* | |
HC61 | 0.2051 | 0.6413 | −0.1727 | 0.102* | |
OA21 | 0.0334 (7) | 0.5098 (3) | −0.4502 (6) | 0.074 (3)* | |
OA31 | 0.1717 (7) | 0.4919 (3) | −0.2982 (6) | 0.075 (3)* | |
OA41 | 0.2024 (5) | 0.5561 (3) | −0.1670 (5) | 0.055 (2)* | |
OA51 | 0.0983 (6) | 0.6140 (3) | −0.3674 (6) | 0.063 (2)* | |
OA61 | 0.2726 (9) | 0.6435 (4) | −0.2646 (9) | 0.118 (4) | |
CA12 | 0.2946 (8) | 0.5560 (4) | −0.1222 (8) | 0.049 (3)* | |
HA12 | 0.3311 | 0.5590 | −0.1653 | 0.064* | |
CA22 | 0.3149 (9) | 0.5142 (4) | −0.0757 (8) | 0.055 (3)* | |
HA22 | 0.3781 | 0.5135 | −0.0444 | 0.071* | |
CA32 | 0.2582 (9) | 0.5093 (4) | −0.0100 (8) | 0.056 (3)* | |
HA32 | 0.1946 | 0.5089 | −0.0400 | 0.073* | |
CA42 | 0.2790 (9) | 0.5460 (4) | 0.0540 (8) | 0.055 (3)* | |
HA42 | 0.3413 | 0.5441 | 0.0875 | 0.072* | |
CA52 | 0.2652 (9) | 0.5873 (4) | 0.0064 (8) | 0.060 (3)* | |
HA52 | 0.2013 | 0.5906 | −0.0207 | 0.078* | |
CA62 | 0.2955 (10) | 0.6244 (5) | 0.0651 (10) | 0.075 (4)* | |
OA22 | 0.2980 (6) | 0.4811 (3) | −0.1384 (6) | 0.065 (2)* | |
OA32 | 0.2823 (6) | 0.4717 (3) | 0.0398 (6) | 0.072 (3)* | |
OA42 | 0.2213 (6) | 0.5423 (3) | 0.1135 (5) | 0.058 (2)* | |
OA52 | 0.3132 (6) | 0.5888 (3) | −0.0619 (5) | 0.059 (2)* | |
OA62a | 0.3881 (8) | 0.6216 (4) | 0.1125 (7) | 0.082 (5)* | 0.89 (3) |
OA62b | 0.280 (9) | 0.654 (4) | 0.017 (8) | 0.11 (5)* | 0.11 (3) |
CA13 | 0.2586 (10) | 0.5452 (4) | 0.2045 (9) | 0.065 (4)* | |
HA13 | 0.3238 | 0.5468 | 0.2143 | 0.084* | |
CA23 | 0.2349 (9) | 0.5065 (4) | 0.2493 (9) | 0.064 (4)* | |
HA23 | 0.2643 | 0.5078 | 0.3122 | 0.084* | |
CA33 | 0.1334 (9) | 0.5054 (4) | 0.2386 (9) | 0.062 (3)* | |
HA33 | 0.1026 | 0.5031 | 0.1762 | 0.080* | |
CA43 | 0.1061 (8) | 0.5450 (4) | 0.2780 (8) | 0.054 (3)* | |
HA43 | 0.1347 | 0.5460 | 0.3411 | 0.071* | |
CA53 | 0.1334 (9) | 0.5841 (4) | 0.2324 (9) | 0.060 (3)* | |
HA53 | 0.1024 | 0.5835 | 0.1699 | 0.078* | |
CA63 | 0.1140 (11) | 0.6248 (5) | 0.2713 (10) | 0.081 (4)* | |
HA63 | 0.1338 | 0.6477 | 0.2399 | 0.105* | |
HC63 | 0.0500 | 0.6277 | 0.2647 | 0.105* | |
OA23 | 0.2638 (7) | 0.4701 (3) | 0.2121 (6) | 0.076 (3)* | |
OA33 | 0.1136 (7) | 0.4699 (3) | 0.2873 (6) | 0.078 (3)* | |
OA43 | 0.0092 (6) | 0.5453 (3) | 0.2657 (5) | 0.060 (2)* | |
OA53 | 0.2278 (6) | 0.5820 (3) | 0.2396 (6) | 0.067 (2)* | |
OA63 | 0.1578 (9) | 0.6272 (4) | 0.3617 (9) | 0.121 (5) | |
CA14 | −0.0258 (8) | 0.5483 (4) | 0.3395 (8) | 0.055 (3)* | |
HA14 | 0.0227 | 0.5457 | 0.3928 | 0.071* | |
CA24 | −0.0920 (8) | 0.5122 (4) | 0.3359 (8) | 0.050 (3)* | |
HA24 | −0.1183 | 0.5142 | 0.3870 | 0.065* | |
CA34 | −0.1660 (8) | 0.5173 (4) | 0.2523 (8) | 0.050 (3)* | |
HA34 | −0.1404 | 0.5116 | 0.2017 | 0.065* | |
CA44 | −0.2109 (7) | 0.5585 (4) | 0.2518 (7) | 0.046 (3)* | |
HA44 | −0.2434 | 0.5594 | 0.2987 | 0.059* | |
CA54 | −0.1427 (8) | 0.5945 (4) | 0.2641 (8) | 0.053 (3)* | |
HA54 | −0.1191 | 0.5971 | 0.2113 | 0.069* | |
CA64 | −0.1834 (10) | 0.6362 (5) | 0.2833 (9) | 0.068 (4)* | |
OA24 | −0.0479 (6) | 0.4732 (3) | 0.3385 (5) | 0.060 (2)* | |
OA34 | −0.2294 (6) | 0.4837 (3) | 0.2524 (6) | 0.072 (3)* | |
OA44 | −0.2714 (5) | 0.5641 (3) | 0.1686 (5) | 0.053 (2)* | |
OA54 | −0.0696 (6) | 0.5869 (3) | 0.3408 (5) | 0.061 (2)* | |
OA64a | −0.2205 (8) | 0.6357 (4) | 0.3538 (8) | 0.090 (4)* | 0.91 (2) |
OA64b | −0.125 (4) | 0.660 (2) | 0.281 (4) | 0.02 (3)* | 0.09 (2) |
CA15 | −0.3628 (8) | 0.5732 (4) | 0.1638 (8) | 0.056 (3)* | |
HA15 | −0.3722 | 0.5727 | 0.2237 | 0.073* | |
CA25 | −0.4198 (9) | 0.5400 (4) | 0.1108 (8) | 0.054 (3)* | |
HA25 | −0.4825 | 0.5463 | 0.1089 | 0.071* | |
CA35 | −0.4073 (9) | 0.5414 (4) | 0.0191 (8) | 0.055 (3)* | |
HA35 | −0.3447 | 0.5356 | 0.0194 | 0.071* | |
CA45 | −0.4336 (8) | 0.5843 (4) | −0.0201 (7) | 0.046 (3)* | |
HA45 | −0.4975 | 0.5890 | −0.0249 | 0.060* | |
CA55 | −0.3800 (10) | 0.6174 (4) | 0.0378 (8) | 0.063 (3)* | |
HA55 | −0.3173 | 0.6153 | 0.0348 | 0.082* | |
CA65 | −0.4137 (11) | 0.6610 (5) | 0.0111 (10) | 0.075 (4)* | |
HA65 | −0.3762 | 0.6812 | 0.0492 | 0.098* | |
HC65 | −0.4094 | 0.6663 | −0.0488 | 0.098* | |
OA25 | −0.3992 (7) | 0.4999 (3) | 0.1502 (6) | 0.072 (3)* | |
OA35 | −0.4650 (6) | 0.5106 (3) | −0.0351 (6) | 0.067 (2)* | |
OA45 | −0.4159 (5) | 0.5852 (3) | −0.1059 (5) | 0.053 (2)* | |
OA55 | −0.3855 (6) | 0.6134 (3) | 0.1278 (5) | 0.058 (2)* | |
OA65 | −0.5048 (8) | 0.6665 (3) | 0.0167 (8) | 0.090 (3) | |
CA16 | −0.4824 (8) | 0.6012 (4) | −0.1777 (7) | 0.049 (3)* | |
HA16 | −0.5367 | 0.6072 | −0.1575 | 0.063* | |
CA26 | −0.5027 (9) | 0.5680 (4) | −0.2471 (8) | 0.056 (3)* | |
HA26 | −0.5512 | 0.5784 | −0.2948 | 0.073* | |
CA36 | −0.4238 (9) | 0.5598 (4) | −0.2851 (9) | 0.061 (3)* | |
HA36 | −0.3766 | 0.5470 | −0.2384 | 0.079* | |
CA46 | −0.3919 (9) | 0.6010 (4) | −0.3180 (8) | 0.059 (3)* | |
HA46 | −0.4371 | 0.6114 | −0.3687 | 0.076* | |
CA56 | −0.3755 (8) | 0.6331 (4) | −0.2451 (8) | 0.055 (3)* | |
HA56 | −0.3256 | 0.6237 | −0.1976 | 0.071* | |
CA66 | −0.3546 (11) | 0.6756 (5) | −0.2735 (10) | 0.076 (4)* | |
HA66 | −0.3068 | 0.6734 | −0.3041 | 0.099* | |
HC66 | −0.4069 | 0.6866 | −0.3146 | 0.099* | |
OA26 | −0.5329 (6) | 0.5308 (3) | −0.2152 (6) | 0.065 (2)* | |
OA36 | −0.4451 (6) | 0.5309 (3) | −0.3567 (6) | 0.071 (3)* | |
OA46 | −0.3105 (6) | 0.5929 (3) | −0.3436 (5) | 0.061 (2)* | |
OA56 | −0.4534 (6) | 0.6378 (3) | −0.2106 (5) | 0.059 (2)* | |
OA66 | −0.3282 (8) | 0.7039 (3) | −0.2018 (9) | 0.094 (3) | |
CA17 | −0.3061 (9) | 0.6037 (4) | −0.4308 (9) | 0.062 (3)* | |
HA17 | −0.3657 | 0.6123 | −0.4641 | 0.080* | |
CA27 | −0.2779 (9) | 0.5656 (4) | −0.4731 (9) | 0.059 (3)* | |
HA27 | −0.2763 | 0.5731 | −0.5335 | 0.076* | |
CA37 | −0.1845 (9) | 0.5530 (4) | −0.4254 (9) | 0.065 (4)* | |
HA37 | −0.1839 | 0.5453 | −0.3645 | 0.085* | |
CA47 | −0.1224 (9) | 0.5889 (4) | −0.4253 (9) | 0.061 (3)* | |
HA47 | −0.1180 | 0.5946 | −0.4858 | 0.079* | |
CA57 | −0.1544 (9) | 0.6285 (4) | −0.3865 (9) | 0.058 (3)* | |
HA57 | −0.1499 | 0.6244 | −0.3234 | 0.075* | |
CA67 | −0.1007 (11) | 0.6665 (5) | −0.3998 (11) | 0.083 (4)* | |
OA27 | −0.3398 (7) | 0.5332 (3) | −0.4778 (6) | 0.078 (3)* | |
OA37 | −0.1547 (6) | 0.5180 (3) | −0.4696 (6) | 0.073 (3)* | |
OA47 | −0.0363 (6) | 0.5778 (3) | −0.3728 (5) | 0.061 (2)* | |
OA57 | −0.2455 (6) | 0.6370 (3) | −0.4305 (6) | 0.071 (2)* | |
OA67a | −0.0999 (12) | 0.6710 (6) | −0.4898 (11) | 0.104 (7)* | 0.75 (3) |
OA67b | −0.119 (3) | 0.7022 (14) | −0.353 (3) | 0.088 (18)* | 0.25 (3) |
CB11 | −0.0916 (9) | 0.3607 (4) | −0.5013 (9) | 0.064 (4)* | |
HB11 | −0.0462 | 0.3569 | −0.5352 | 0.083* | |
CB21 | −0.1377 (9) | 0.4009 (4) | −0.5257 (9) | 0.060 (3)* | |
HB21 | −0.1661 | 0.4006 | −0.5889 | 0.078* | |
CB31 | −0.2074 (8) | 0.4076 (4) | −0.4760 (8) | 0.057 (3)* | |
HB31 | −0.1770 | 0.4109 | −0.4090 | 0.074* | |
CB41 | −0.2730 (9) | 0.3712 (4) | −0.4936 (9) | 0.064 (3)* | |
HB41 | −0.3076 | 0.3721 | −0.5549 | 0.083* | |
CB51 | −0.2248 (9) | 0.3301 (5) | −0.4757 (9) | 0.065 (4)* | |
HB51 | −0.1985 | 0.3282 | −0.4122 | 0.084* | |
CB61 | −0.2849 (13) | 0.2931 (6) | −0.5026 (12) | 0.094 (5)* | |
OB21 | −0.0722 (6) | 0.4347 (3) | −0.5078 (6) | 0.069 (2)* | |
OB31 | −0.2560 (6) | 0.4459 (3) | −0.5006 (6) | 0.071 (3)* | |
OB41 | −0.3321 (6) | 0.3758 (3) | −0.4352 (6) | 0.063 (2)* | |
OB51 | −0.1545 (6) | 0.3272 (3) | −0.5205 (6) | 0.071 (3)* | |
OB61a | −0.3152 (11) | 0.2907 (5) | −0.5927 (11) | 0.120 (7)* | 0.87 (3) |
OB61b | −0.241 (5) | 0.257 (3) | −0.493 (5) | 0.09 (3)* | 0.13 (3) |
CB12 | −0.4249 (9) | 0.3739 (4) | −0.4708 (9) | 0.061 (3)* | |
HB12 | −0.4365 | 0.3738 | −0.5353 | 0.079* | |
CB22 | −0.4670 (10) | 0.4126 (4) | −0.4413 (9) | 0.066 (4)* | |
HB22 | −0.5314 | 0.4120 | −0.4680 | 0.085* | |
CB32 | −0.4530 (8) | 0.4126 (4) | −0.3412 (8) | 0.052 (3)* | |
HB32 | −0.3889 | 0.4138 | −0.3134 | 0.068* | |
CB42 | −0.4914 (9) | 0.3732 (4) | −0.3153 (8) | 0.053 (3)* | |
HB42 | −0.5561 | 0.3730 | −0.3402 | 0.068* | |
CB52 | −0.4505 (10) | 0.3355 (4) | −0.3491 (9) | 0.066 (4)* | |
HB52 | −0.3862 | 0.3350 | −0.3219 | 0.086* | |
CB62 | −0.4911 (12) | 0.2949 (5) | −0.3288 (11) | 0.083 (5)* | |
OB22 | −0.4302 (7) | 0.4503 (3) | −0.4696 (6) | 0.074 (3)* | |
OB32 | −0.4970 (6) | 0.4480 (3) | −0.3144 (6) | 0.071 (3)* | |
OB42 | −0.4746 (5) | 0.3714 (3) | −0.2222 (5) | 0.056 (2)* | |
OB52 | −0.4632 (6) | 0.3384 (3) | −0.4433 (6) | 0.067 (2)* | |
OB62a | −0.5857 (10) | 0.2951 (5) | −0.3671 (10) | 0.113 (5)* | 0.92 (2) |
OB62b | −0.461 (5) | 0.262 (2) | −0.359 (4) | 0.02 (3)* | 0.08 (2) |
CB13 | −0.5487 (9) | 0.3675 (4) | −0.1814 (8) | 0.054 (3)* | |
HB13 | −0.6045 | 0.3712 | −0.2265 | 0.070* | |
CB23 | −0.5414 (7) | 0.4015 (4) | −0.1134 (7) | 0.044 (3)* | |
HB23 | −0.5913 | 0.3986 | −0.0848 | 0.057* | |
CB33 | −0.4561 (8) | 0.3970 (4) | −0.0454 (8) | 0.052 (3)* | |
HB33 | −0.4056 | 0.3992 | −0.0734 | 0.068* | |
CB43 | −0.4556 (8) | 0.3539 (4) | −0.0035 (7) | 0.047 (3)* | |
HB43 | −0.5020 | 0.3525 | 0.0298 | 0.062* | |
CB53 | −0.4705 (8) | 0.3196 (4) | −0.0729 (8) | 0.052 (3)* | |
HB53 | −0.4182 | 0.3178 | −0.0983 | 0.068* | |
CB63 | −0.4877 (9) | 0.2776 (4) | −0.0369 (9) | 0.062 (3)* | |
HB63 | −0.5016 | 0.2576 | −0.0849 | 0.080* | |
HD63 | −0.4337 | 0.2682 | 0.0043 | 0.080* | |
OB23 | −0.5469 (6) | 0.4419 (3) | −0.1544 (5) | 0.061 (2)* | |
OB33 | −0.4487 (6) | 0.4286 (3) | 0.0203 (6) | 0.073 (3)* | |
OB43 | −0.3692 (5) | 0.3482 (3) | 0.0550 (5) | 0.055 (2)* | |
OB53 | −0.5494 (5) | 0.3279 (3) | −0.1421 (5) | 0.056 (2)* | |
OB63 | −0.5584 (7) | 0.2782 (3) | 0.0062 (7) | 0.075 (3) | |
CB14 | −0.3630 (9) | 0.3351 (4) | 0.1429 (8) | 0.054 (3)* | |
HB14 | −0.4235 | 0.3325 | 0.1522 | 0.071* | |
CB24 | −0.3134 (8) | 0.3679 (4) | 0.2041 (8) | 0.052 (3)* | |
HB24 | −0.3134 | 0.3595 | 0.2644 | 0.068* | |
CB34 | −0.2174 (8) | 0.3702 (4) | 0.1973 (8) | 0.049 (3)* | |
HB34 | −0.2066 | 0.3776 | 0.1410 | 0.063* | |
CB44 | −0.1748 (8) | 0.3271 (4) | 0.2146 (8) | 0.053 (3)* | |
HB44 | −0.1739 | 0.3186 | 0.2751 | 0.069* | |
CB54 | −0.2294 (10) | 0.2962 (5) | 0.1514 (10) | 0.068 (4)* | |
HB54 | −0.2283 | 0.3048 | 0.0915 | 0.089* | |
CB64 | −0.1974 (12) | 0.2514 (5) | 0.1636 (11) | 0.088 (5)* | |
HB64 | −0.1330 | 0.2509 | 0.1713 | 0.114* | |
HD64 | −0.2106 | 0.2404 | 0.2169 | 0.114* | |
OB24 | −0.3568 (6) | 0.4072 (3) | 0.1881 (6) | 0.068 (2)* | |
OB34 | −0.1681 (6) | 0.3997 (3) | 0.2588 (6) | 0.066 (2)* | |
OB44 | −0.0859 (6) | 0.3299 (3) | 0.2050 (5) | 0.059 (2)* | |
OB54 | −0.3206 (6) | 0.2960 (3) | 0.1578 (6) | 0.065 (2)* | |
OB64 | −0.2373 (8) | 0.2246 (3) | 0.0913 (9) | 0.104 (4) | |
C15B | −0.0148 (9) | 0.3149 (4) | 0.2745 (8) | 0.058 (3)* | |
HB15 | −0.0378 | 0.3094 | 0.3266 | 0.075* | |
CB25 | 0.0540 (9) | 0.3491 (4) | 0.2953 (9) | 0.063 (3)* | |
HB25 | 0.1027 | 0.3393 | 0.3436 | 0.081* | |
CB35 | 0.0920 (9) | 0.3569 (4) | 0.2167 (8) | 0.058 (3)* | |
HB35 | 0.0357 | 0.3658 | 0.1622 | 0.076* | |
CB45 | 0.1275 (9) | 0.3180 (4) | 0.1882 (9) | 0.060 (3)* | |
HB45 | 0.1803 | 0.3094 | 0.2333 | 0.078* | |
CB55 | 0.0589 (10) | 0.2829 (5) | 0.1746 (9) | 0.065 (4)* | |
HB55 | 0.0102 | 0.2896 | 0.1236 | 0.084* | |
CB65 | 0.0963 (11) | 0.2402 (5) | 0.1604 (10) | 0.076 (4)* | |
HB65 | 0.0509 | 0.2191 | 0.1593 | 0.099* | |
HD65 | 0.1120 | 0.2398 | 0.1038 | 0.099* | |
OB25 | 0.0168 (6) | 0.3858 (3) | 0.3248 (6) | 0.072 (3)* | |
OB35 | 0.1607 (7) | 0.3884 (3) | 0.2357 (6) | 0.076 (3)* | |
OB45 | 0.1530 (6) | 0.3250 (3) | 0.1080 (6) | 0.065 (2)* | |
OB55 | 0.0227 (6) | 0.2791 (3) | 0.2511 (6) | 0.073 (3)* | |
OB65 | 0.1726 (8) | 0.2306 (4) | 0.2274 (10) | 0.111 (4) | |
CB16 | 0.2412 (9) | 0.3148 (4) | 0.0999 (9) | 0.060 (3)* | |
HB16 | 0.2788 | 0.3076 | 0.1580 | 0.078* | |
CB26 | 0.2776 (9) | 0.3535 (4) | 0.0657 (8) | 0.060 (3)* | |
HB26 | 0.3381 | 0.3473 | 0.0592 | 0.078* | |
CB36 | 0.2214 (9) | 0.3650 (4) | −0.0226 (8) | 0.057 (3)* | |
HB36 | 0.1602 | 0.3713 | −0.0188 | 0.074* | |
CB46 | 0.2223 (9) | 0.3279 (4) | −0.0837 (8) | 0.063 (3)* | |
HB46 | 0.2833 | 0.3235 | −0.0905 | 0.082* | |
CB56 | 0.1901 (10) | 0.2887 (4) | −0.0449 (9) | 0.065 (4)* | |
HB56 | 0.1243 | 0.2903 | −0.0494 | 0.085* | |
CB66 | 0.2015 (11) | 0.2495 (5) | −0.0992 (11) | 0.084 (4)* | |
HB66 | 0.1878 | 0.2247 | −0.0693 | 0.110* | |
HD66 | 0.1598 | 0.2509 | −0.1565 | 0.110* | |
OB26 | 0.2835 (7) | 0.3870 (3) | 0.1276 (6) | 0.079 (3)* | |
OB36 | 0.2600 (6) | 0.4001 (3) | −0.0586 (6) | 0.068 (2)* | |
OB46 | 0.1644 (6) | 0.3379 (3) | −0.1681 (6) | 0.062 (2)* | |
OB56 | 0.2393 (6) | 0.2815 (3) | 0.0422 (6) | 0.068 (2)* | |
OB66 | 0.2908 (7) | 0.2466 (3) | −0.1107 (7) | 0.085 (3) | |
CB17 | 0.1979 (9) | 0.3308 (4) | −0.2427 (8) | 0.062 (3)* | |
HB17 | 0.2606 | 0.3220 | −0.2247 | 0.080* | |
CB27 | 0.1903 (9) | 0.3715 (4) | −0.2954 (8) | 0.058 (3)* | |
HB27 | 0.2159 | 0.3666 | −0.3463 | 0.075* | |
CB37 | 0.0924 (9) | 0.3834 (4) | −0.3302 (8) | 0.059 (3)* | |
HB37 | 0.0663 | 0.3892 | −0.2799 | 0.076* | |
CB47 | 0.0427 (9) | 0.3485 (4) | −0.3818 (8) | 0.057 (3)* | |
HB47 | 0.0662 | 0.3437 | −0.4341 | 0.074* | |
CB57 | 0.0516 (10) | 0.3087 (5) | −0.3282 (10) | 0.070 (4)* | |
HB57 | 0.0255 | 0.3131 | −0.2775 | 0.091* | |
CB67 | 0.0059 (13) | 0.2739 (6) | −0.3807 (12) | 0.093 (5)* | |
HB67 | 0.0152 | 0.2487 | −0.3455 | 0.121* | |
HD67 | −0.0579 | 0.2795 | −0.3971 | 0.121* | |
OB27 | 0.2413 (6) | 0.4027 (3) | −0.2437 (6) | 0.069 (2)* | |
OB37 | 0.0883 (6) | 0.4210 (3) | −0.3818 (6) | 0.071 (3)* | |
OB47 | −0.0492 (6) | 0.3604 (3) | −0.4092 (5) | 0.062 (2)* | |
OB57 | 0.1457 (7) | 0.2990 (3) | −0.2970 (6) | 0.072 (3)* | |
OB67 | 0.0371 (12) | 0.2676 (5) | −0.4578 (13) | 0.158 (7) | |
C4A | −0.0577 (13) | 0.6024 (6) | −0.0366 (12) | 0.096 (5)* | |
C1A | 0.0432 (17) | 0.6728 (8) | 0.0047 (16) | 0.125 (7)* | |
C5A | −0.0011 (15) | 0.6142 (7) | −0.0834 (15) | 0.117 (6)* | |
H5A | 0.0034 | 0.5988 | −0.1326 | 0.140* | |
C9A | −0.2003 (18) | 0.5126 (9) | −0.1608 (18) | 0.143 (8)* | |
H9A | −0.2200 | 0.5030 | −0.2184 | 0.172* | |
C3A | −0.0706 (16) | 0.6273 (7) | 0.0312 (15) | 0.126 (7)* | |
H3A | −0.1131 | 0.6201 | 0.0621 | 0.151* | |
C7A | −0.1111 (16) | 0.5654 (7) | −0.0572 (15) | 0.120 (7)* | |
C2A | −0.0159 (16) | 0.6661 (8) | 0.0547 (15) | 0.124 (7)* | |
H2A | −0.0220 | 0.6841 | 0.0997 | 0.148* | |
C6A | 0.0520 (17) | 0.6496 (8) | −0.0597 (16) | 0.129 (7)* | |
H6A | 0.0945 | 0.6564 | −0.0909 | 0.155* | |
C8A | −0.149 (2) | 0.5509 (10) | −0.136 (2) | 0.166 (10)* | |
H8A | −0.1412 | 0.5674 | −0.1831 | 0.199* | |
N1A | 0.0911 (18) | 0.7115 (8) | 0.0250 (17) | 0.180 (9)* | |
HN1A | 0.1269 | 0.7197 | −0.0063 | 0.216* | |
HN3A | 0.0840 | 0.7265 | 0.0686 | 0.216* | |
C10A | −0.215 (2) | −0.5061 (10) | −0.094 (2) | 0.149 (9)* | |
N2A | −0.260 (2) | −0.5476 (12) | −0.114 (2) | 0.247 (15)* | |
HN2A | −0.2737 | −0.5567 | −0.1678 | 0.321* | |
HN4A | −0.2729 | −0.5624 | −0.0730 | 0.321* | |
C11A | −0.1800 (19) | 0.5038 (10) | −0.0067 (19) | 0.149 (9)* | |
H11A | −0.1886 | 0.4871 | 0.0393 | 0.179* | |
C12A | −0.1322 (19) | 0.5394 (10) | 0.007 (2) | 0.156 (10)* | |
H12A | −0.1109 | 0.5476 | 0.0650 | 0.187* | |
C1B | −0.1764 (18) | 0.3105 (9) | −0.1606 (17) | 0.142 (8)* | |
C7B | −0.1266 (19) | 0.3453 (11) | −0.134 (2) | 0.164 (11)* | |
C3B | −0.2812 (17) | 0.2558 (7) | −0.1511 (18) | 0.159 (10)* | |
H3B | −0.3214 | 0.2453 | −0.1206 | 0.191* | |
C2B | −0.2392 (17) | 0.2915 (9) | −0.1179 (19) | 0.156 (10)* | |
H2B | −0.2510 | 0.3036 | −0.0677 | 0.188* | |
C5B | −0.172 (2) | 0.2847 (10) | −0.230 (2) | 0.170 (11)* | |
H5B | −0.1299 | 0.2939 | −0.2600 | 0.203* | |
C4B | −0.274 (2) | 0.2362 (8) | −0.212 (2) | 0.194 (13)* | |
C6B | −0.2109 (18) | 0.2507 (9) | −0.262 (2) | 0.170 (11)* | |
H6B | −0.2003 | 0.2372 | −0.3116 | 0.205* | |
N1B | −0.3197 (19) | 0.1984 (8) | −0.2519 (18) | 0.228 (13)* | |
HN1B | −0.3593 | 0.1867 | −0.2291 | 0.274* | |
HN3B | −0.3068 | 0.1877 | −0.2978 | 0.274* | |
C9B | −0.059 (2) | 0.4161 (12) | −0.172 (3) | 0.232 (17)* | |
H9B | −0.0539 | 0.4355 | −0.2148 | 0.278* | |
C10B | −0.021 (3) | 0.4220 (11) | −0.085 (3) | 0.241 (19)* | |
C11B | −0.041 (2) | 0.3973 (11) | −0.033 (3) | 0.225 (17)* | |
H11B | −0.0233 | 0.4036 | 0.0269 | 0.271* | |
C8B | −0.111 (2) | 0.3747 (14) | −0.194 (3) | 0.224 (16)* | |
H8B | −0.1342 | 0.3689 | −0.2530 | 0.269* | |
C12B | −0.091 (3) | 0.3581 (16) | −0.058 (4) | 0.25 (2)* | |
H12B | −0.0975 | 0.3409 | −0.0117 | 0.303* | |
N2B | 0.021 (3) | 0.4631 (11) | −0.061 (3) | 0.34 (2)* | |
HN2B | 0.0337 | 0.4714 | −0.0075 | 0.414* | |
HN4B | 0.0330 | 0.4788 | −0.1018 | 0.414* | |
O65A2 | 0.6115 (8) | 0.1933 (4) | 0.1398 (9) | 0.076 (3) | 0.86 |
O63B | 0.4742 (8) | 0.2459 (4) | 0.1724 (8) | 0.093 (3) | 0.97 |
O61Bb3 | −0.127 (5) | 0.246 (2) | 0.403 (5) | 0.14 (2)* | 0.27 |
O66B | 0.3274 (11) | 0.2415 (5) | 0.7266 (12) | 0.132 (5) | 0.97 |
O61B | 0.5098 (12) | 0.3038 (6) | 0.3120 (12) | 0.152 (6) | |
O24B | 0.6131 (13) | 0.4432 (7) | 0.3359 (10) | 0.165 (8) | 0.97 |
O63A1 | 0.937 (2) | 0.1724 (7) | 0.5417 (16) | 0.177 (11) | 0.80 |
O64A | 0.3955 (12) | 0.1537 (8) | 0.6519 (13) | 0.182 (9) | 0.96 |
W10 | 0.465 (4) | 0.3849 (12) | 0.281 (3) | 0.23 (2) | 0.61 |
O32B | 0.321 (3) | 0.454 (2) | 0.645 (3) | 0.160 (17)* | 0.42 |
O25B | 0.150 (3) | 0.4036 (18) | 0.464 (2) | 0.186 (17) | 0.57 |
O67Aa1 | 0.2019 (18) | 0.2371 (12) | 0.5508 (19) | 0.199 (13) | 0.84 |
O62A | 0.5376 (13) | 0.1022 (7) | 0.7153 (13) | 0.143 (7) | 0.81 |
O65A3 | 0.4815 (18) | 0.1949 (8) | 0.7964 (16) | 0.142 (8) | 0.67 |
O67Ab | 0.2521 (19) | 0.2595 (10) | 0.415 (2) | 0.222 (14) | 0.83 |
O27A2 | 0.437 (2) | 0.0321 (8) | 0.6464 (16) | 0.179 (11) | 0.74 |
O62Ba1 | 0.287 (4) | 0.3339 (19) | 0.500 (3) | 0.190 (18)* | 0.46 |
O21A | 0.163 (3) | 0.4765 (16) | 0.4742 (17) | 0.189 (17) | 0.58 |
O23A2 | 0.423 (2) | 0.4579 (15) | 0.359 (3) | 0.213 (18) | 0.61 |
O35B1 | 0.322 (3) | 0.3867 (18) | 0.360 (3) | 0.165 (17)* | 0.42 |
O63A4 | 0.651 (3) | 0.1103 (18) | 0.585 (3) | 0.191 (17) | 0.52 |
O61Bb1 | −0.203 (7) | 0.224 (3) | 0.376 (6) | 0.25 (4)* | 0.34 |
O62Bb2 | 0.405 (4) | 0.2055 (16) | 0.516 (3) | 0.161 (17)* | 0.39 |
O26A2 | 0.335 (3) | 0.4943 (15) | 0.659 (2) | 0.099 (11)* | 0.33 |
O22B1 | 0.426 (4) | 0.485 (2) | 0.427 (5) | 0.134 (19)* | 0.29 |
O61Bb4 | 0.606 (5) | 0.198 (2) | 0.507 (5) | 0.18 (2)* | 0.34 |
O22B2 | 0.417 (4) | 0.511 (2) | 0.476 (4) | 0.136 (16)* | 0.32 |
O33B | −0.552 (3) | 0.4443 (15) | 0.130 (3) | 0.069 (14)* | 0.25 |
O62Bb3 | 0.434 (3) | 0.2696 (13) | 0.444 (3) | 0.131 (12)* | 0.39 |
W31 | 0.258 (5) | 0.498 (2) | 0.485 (4) | 0.15 (2)* | 0.27 |
O61Bb2 | 0.739 (5) | 0.191 (2) | 0.410 (4) | 0.17 (2)* | 0.33 |
O63A3 | 0.653 (7) | 0.145 (3) | 0.612 (7) | 0.20 (4)* | 0.26 |
O25A1 | −0.5498 (13) | 0.4649 (8) | 0.1685 (18) | 0.090 (7) | 0.52 |
O67B1 | −0.057 (3) | 0.2373 (16) | 0.386 (3) | 0.148 (15)* | 0.39 |
O23A1 | 0.337 (4) | 0.4210 (19) | 0.364 (4) | 0.118 (15)* | 0.28 |
O63A2 | 0.711 (6) | 0.078 (3) | 0.518 (5) | 0.16 (3)* | 0.23 |
O62Bb1 | 0.467 (5) | 0.192 (2) | 0.517 (4) | 0.18 (2)* | 0.36 |
O62Ba2 | 0.379 (5) | 0.312 (2) | 0.427 (5) | 0.16 (2)* | 0.26 |
O65A1 | 0.576 (12) | 0.175 (6) | 0.130 (12) | 0.33 (8)* | 0.27 |
O37B | 0.147 (7) | 0.433 (4) | 0.462 (7) | 0.15 (4)* | 0.25 |
O27B | 0.312 (3) | 0.4307 (17) | 0.619 (3) | 0.094 (13)* | 0.27 |
O27A1 | 0.647 (4) | 0.5022 (19) | 0.365 (4) | 0.107 (17)* | 0.22 |
W48 | 0.579 (8) | 0.168 (4) | 0.453 (8) | 0.21 (4)* | 0.22 |
W49 | 0.297 (7) | 0.426 (3) | 0.541 (7) | 0.13 (3)* | 0.16 |
O67B2 | −0.099 (5) | 0.222 (3) | 0.428 (5) | 0.14 (2)* | 0.24 |
O26B | 0.458 (3) | 0.3759 (14) | 0.224 (3) | 0.077 (11)* | 0.27 |
W53 | 0.553 (10) | 0.098 (4) | 0.551 (9) | 0.18 (5)* | 0.16 |
O61A2 | 0.749 (6) | 0.161 (3) | 0.446 (6) | 0.18 (3)* | 0.26 |
O25A2 | 0.525 (5) | 0.004 (3) | 0.728 (5) | 0.13 (2)* | 0.19 |
O36A | 0.397 (5) | 0.542 (3) | 0.505 (5) | 0.23 (3)* | 0.39 |
O35B2 | 0.301 (4) | 0.399 (2) | 0.402 (4) | 0.141 (19)* | 0.30 |
O26A1 | 0.336 (5) | 0.522 (3) | 0.634 (5) | 0.12 (2)* | 0.22 |
O61A1 | 0.702 (9) | 0.123 (4) | 0.408 (9) | 0.22 (5)* | 0.21 |
W60 | 0.296 (6) | 0.368 (3) | 0.502 (6) | 0.22 (3)* | 0.31 |
O67Aa2 | 0.215 (4) | 0.2259 (19) | 0.601 (4) | 0.132 (19)* | 0.34 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
OA61 | 0.111 (10) | 0.105 (10) | 0.132 (10) | −0.055 (8) | 0.020 (8) | −0.016 (8) |
OA63 | 0.109 (9) | 0.116 (10) | 0.129 (10) | 0.001 (8) | 0.008 (8) | −0.065 (9) |
OA65 | 0.098 (8) | 0.047 (6) | 0.124 (9) | 0.020 (5) | 0.026 (7) | 0.009 (6) |
OA66 | 0.090 (7) | 0.057 (6) | 0.138 (9) | −0.018 (6) | 0.033 (7) | −0.032 (6) |
OB63 | 0.081 (7) | 0.049 (5) | 0.091 (7) | −0.009 (5) | 0.014 (6) | 0.007 (5) |
OB64 | 0.100 (8) | 0.061 (7) | 0.144 (10) | −0.003 (6) | 0.017 (8) | −0.035 (7) |
OB65 | 0.098 (9) | 0.070 (7) | 0.177 (13) | 0.030 (7) | 0.056 (9) | 0.030 (8) |
OB66 | 0.091 (7) | 0.048 (6) | 0.111 (8) | 0.019 (5) | 0.016 (6) | −0.009 (5) |
OB67 | 0.140 (13) | 0.117 (12) | 0.201 (17) | 0.006 (10) | 0.010 (12) | −0.073 (12) |
O65A2 | 0.061 (7) | 0.046 (6) | 0.113 (9) | −0.024 (6) | 0.003 (6) | 0.005 (6) |
O63B | 0.088 (8) | 0.081 (8) | 0.101 (8) | −0.024 (6) | 0.003 (6) | 0.016 (6) |
O66B | 0.124 (11) | 0.100 (10) | 0.182 (15) | −0.001 (9) | 0.060 (11) | 0.000 (10) |
O61B | 0.145 (14) | 0.142 (14) | 0.157 (14) | −0.012 (11) | 0.009 (11) | −0.026 (11) |
O24B | 0.184 (17) | 0.22 (2) | 0.093 (10) | 0.092 (16) | 0.035 (10) | 0.026 (11) |
O63A1 | 0.29 (3) | 0.109 (14) | 0.18 (2) | −0.070 (17) | 0.14 (2) | −0.034 (14) |
O64A | 0.111 (12) | 0.28 (3) | 0.150 (15) | −0.034 (15) | 0.014 (11) | 0.025 (16) |
W10 | 0.40 (7) | 0.14 (3) | 0.19 (3) | −0.01 (3) | 0.14 (4) | 0.03 (3) |
O25B | 0.18 (3) | 0.26 (6) | 0.11 (2) | −0.04 (4) | 0.01 (2) | 0.01 (3) |
O67A1 | 0.16 (2) | 0.26 (3) | 0.15 (2) | 0.02 (2) | −0.026 (18) | −0.06 (2) |
O62A | 0.116 (13) | 0.146 (17) | 0.145 (15) | 0.020 (13) | −0.010 (11) | 0.010 (13) |
O65A3 | 0.17 (2) | 0.118 (17) | 0.141 (18) | 0.002 (16) | 0.054 (16) | 0.021 (14) |
O67Ab | 0.18 (2) | 0.23 (3) | 0.26 (3) | −0.10 (2) | 0.08 (2) | −0.09 (2) |
O27A2 | 0.25 (3) | 0.133 (19) | 0.138 (17) | −0.01 (2) | 0.018 (19) | 0.022 (15) |
O21A | 0.21 (4) | 0.27 (5) | 0.088 (17) | 0.11 (3) | 0.043 (19) | −0.02 (2) |
O23A2 | 0.16 (3) | 0.25 (4) | 0.23 (4) | 0.05 (3) | 0.04 (3) | 0.12 (4) |
O63A4 | 0.13 (3) | 0.26 (6) | 0.16 (3) | 0.02 (3) | −0.02 (2) | 0.01 (3) |
O25A1 | 0.059 (12) | 0.086 (16) | 0.116 (18) | −0.014 (12) | 0.001 (12) | 0.041 (16) |
Geometric parameters (Å, º) top
CA11—OA51 | 1.433 (16) | CB52—CB62 | 1.51 (2) |
CA11—OA47 | 1.434 (16) | CB62—OB62a | 1.28 (7) |
CA11—CA21 | 1.50 (2) | CB62—OB62b | 1.44 (2) |
CA21—OA21 | 1.430 (16) | OB42—CB13 | 1.438 (14) |
CA21—CA31 | 1.499 (18) | CB13—OB53 | 1.409 (15) |
CA31—OA31 | 1.426 (16) | CB13—CB23 | 1.506 (16) |
CA31—CA41 | 1.476 (17) | CB23—OB23 | 1.437 (14) |
CA41—OA41 | 1.429 (14) | CB23—CB33 | 1.488 (16) |
CA41—CA51 | 1.485 (18) | CB33—OB33 | 1.426 (15) |
CA51—OA51 | 1.450 (16) | CB33—CB43 | 1.524 (17) |
CA51—CA61 | 1.52 (2) | CB43—OB43 | 1.435 (14) |
CA61—OA61 | 1.42 (2) | CB43—CB53 | 1.521 (17) |
OA41—CA12 | 1.425 (14) | CB53—OB53 | 1.446 (15) |
CA12—OA52 | 1.395 (14) | CB53—CB63 | 1.507 (18) |
CA12—CA22 | 1.519 (18) | CB63—OB63 | 1.409 (16) |
CA22—OA22 | 1.424 (15) | OB43—CB14 | 1.417 (14) |
CA22—CA32 | 1.503 (17) | CB14—OB54 | 1.404 (15) |
CA32—OA32 | 1.433 (16) | CB14—CB24 | 1.500 (18) |
CA32—CA42 | 1.528 (18) | CB24—OB24 | 1.419 (15) |
CA42—OA42 | 1.436 (15) | CB24—CB34 | 1.508 (17) |
CA42—CA52 | 1.506 (19) | CB34—OB34 | 1.429 (15) |
CA52—OA52 | 1.436 (15) | CB34—CB44 | 1.524 (17) |
CA52—CA62 | 1.50 (2) | CB44—OB44 | 1.414 (15) |
CA62—OA62a | 1.20 (13) | CB44—CB54 | 1.505 (19) |
CA62—OA62b | 1.445 (19) | CB54—OB54 | 1.430 (17) |
OA42—CA13 | 1.404 (15) | CB54—CB64 | 1.51 (2) |
CA13—OA53 | 1.425 (17) | CB64—OB64 | 1.43 (2) |
CA13—CA23 | 1.51 (2) | OB44—C15B | 1.429 (15) |
CA23—OA23 | 1.420 (17) | C15B—OB55 | 1.371 (16) |
CA23—CA33 | 1.53 (2) | C15B—CB25 | 1.501 (19) |
CA33—OA33 | 1.441 (16) | CB25—OB25 | 1.429 (16) |
CA33—CA43 | 1.512 (19) | CB25—CB35 | 1.502 (18) |
CA43—OA43 | 1.458 (15) | CB35—OB35 | 1.440 (16) |
CA43—CA53 | 1.545 (19) | CB35—CB45 | 1.470 (18) |
CA53—OA53 | 1.432 (16) | CB45—OB45 | 1.417 (15) |
CA53—CA63 | 1.50 (2) | CB45—CB55 | 1.52 (2) |
CA63—OA63 | 1.41 (2) | CB55—OB55 | 1.438 (16) |
OA43—CA14 | 1.387 (14) | CB55—CB65 | 1.52 (2) |
CA14—OA54 | 1.411 (15) | CB65—OB65 | 1.41 (2) |
CA14—CA24 | 1.533 (18) | OB45—CB16 | 1.430 (16) |
CA24—OA24 | 1.417 (15) | CB16—OB56 | 1.394 (16) |
CA24—CA34 | 1.524 (17) | CB16—CB26 | 1.508 (19) |
CA34—OA34 | 1.453 (16) | CB26—OB26 | 1.432 (16) |
CA34—CA44 | 1.488 (17) | CB26—CB36 | 1.489 (18) |
CA44—OA44 | 1.419 (13) | CB36—OB36 | 1.446 (15) |
CA44—CA54 | 1.539 (17) | CB36—CB46 | 1.523 (18) |
CA54—OA54 | 1.456 (15) | CB46—OB46 | 1.441 (15) |
CA54—CA64 | 1.53 (2) | CB46—CB56 | 1.526 (19) |
CA64—OA64a | 1.19 (6) | CB56—OB56 | 1.411 (16) |
CA64—OA64b | 1.357 (18) | CB56—CB66 | 1.55 (2) |
OA44—CA15 | 1.422 (15) | CB66—OB66 | 1.431 (19) |
CA15—OA55 | 1.414 (15) | OB46—CB17 | 1.400 (15) |
CA15—CA25 | 1.497 (18) | CB17—OB57 | 1.442 (16) |
CA25—OA25 | 1.425 (15) | CB17—CB27 | 1.532 (19) |
CA25—CA35 | 1.491 (17) | CB27—OB27 | 1.401 (16) |
CA35—OA35 | 1.456 (15) | CB27—CB37 | 1.524 (18) |
CA35—CA45 | 1.520 (17) | CB37—OB37 | 1.441 (16) |
CA45—OA45 | 1.430 (13) | CB37—CB47 | 1.480 (18) |
CA45—CA55 | 1.505 (18) | CB47—OB47 | 1.429 (15) |
CA55—OA55 | 1.433 (15) | CB47—CB57 | 1.512 (19) |
CA55—CA65 | 1.51 (2) | CB57—OB57 | 1.449 (17) |
CA65—OA65 | 1.436 (19) | CB57—CB67 | 1.46 (2) |
OA45—CA16 | 1.422 (14) | CB67—OB67 | 1.41 (2) |
CA16—OA56 | 1.394 (15) | C4A—C5A | 1.32 (3) |
CA16—CA26 | 1.497 (17) | C4A—C3A | 1.38 (3) |
CA26—OA26 | 1.410 (15) | C4A—C7A | 1.43 (3) |
CA26—CA36 | 1.497 (18) | C1A—C6A | 1.28 (3) |
CA36—OA36 | 1.429 (16) | C1A—C2A | 1.35 (3) |
CA36—CA46 | 1.536 (19) | C1A—N1A | 1.44 (3) |
CA46—OA46 | 1.427 (15) | C5A—C6A | 1.39 (3) |
CA46—CA56 | 1.510 (18) | C9A—C10Ai | 1.27 (3) |
CA56—OA56 | 1.436 (15) | C9A—C8A | 1.46 (4) |
CA56—CA66 | 1.49 (2) | C3A—C2A | 1.50 (3) |
CA66—OA66 | 1.423 (18) | C7A—C8A | 1.32 (3) |
OA46—CA17 | 1.421 (15) | C7A—C12A | 1.40 (3) |
CA17—OA57 | 1.415 (16) | C10A—C9Aii | 1.27 (3) |
CA17—CA27 | 1.500 (18) | C10A—C11Aii | 1.38 (3) |
CA27—OA27 | 1.400 (16) | C10A—N2A | 1.50 (4) |
CA27—CA37 | 1.507 (19) | C11A—C12A | 1.35 (4) |
CA37—OA37 | 1.448 (16) | C11A—C10Ai | 1.38 (3) |
CA37—CA47 | 1.494 (19) | C1B—C7B | 1.36 (4) |
CA47—OA47 | 1.428 (16) | C1B—C5B | 1.38 (4) |
CA47—CA57 | 1.534 (19) | C1B—C2B | 1.43 (4) |
CA57—OA57 | 1.433 (16) | C7B—C12B | 1.25 (5) |
CA57—CA67 | 1.51 (2) | C7B—C8B | 1.39 (4) |
CA67—OA67a | 1.42 (2) | C3B—C4B | 1.17 (3) |
CA67—OA67b | 1.42 (5) | C3B—C2B | 1.35 (3) |
CB11—OB51 | 1.428 (17) | C5B—C6B | 1.29 (4) |
CB11—OB47 | 1.432 (16) | C4B—N1B | 1.459 (10) |
CB11—CB21 | 1.476 (19) | C4B—C6B | 1.46 (4) |
CB21—OB21 | 1.459 (16) | C9B—C10B | 1.36 (5) |
CB21—CB31 | 1.482 (18) | C9B—C8B | 1.54 (5) |
CB31—OB31 | 1.437 (16) | C10B—C11B | 1.22 (5) |
CB31—CB41 | 1.524 (19) | C10B—N2B | 1.474 (10) |
CB41—OB41 | 1.441 (15) | C11B—C12B | 1.48 (5) |
CB41—CB51 | 1.50 (2) | W10—O26B | 0.92 (4) |
CB51—OB51 | 1.426 (16) | O32B—O27B | 0.85 (6) |
CB51—CB61 | 1.50 (2) | O32B—O26A2 | 1.31 (6) |
CB61—OB61a | 1.31 (8) | O32B—W49 | 1.81 (11) |
CB61—OB61b | 1.38 (2) | O25B—O37B | 0.94 (10) |
OB41—CB12 | 1.405 (16) | O62B1—W60 | 1.10 (9) |
CB12—OB52 | 1.395 (16) | O21A—O37B | 1.43 (10) |
CB12—CB22 | 1.520 (19) | O21A—W31 | 1.59 (7) |
CB22—OB22 | 1.443 (17) | O35B1—O23A1 | 1.12 (7) |
CB22—CB32 | 1.528 (18) | O63A4—W53 | 1.52 (15) |
CB32—OB32 | 1.434 (16) | O61Bb4—W48 | 1.27 (12) |
CB32—CB42 | 1.489 (18) | O22B2—O36A | 1.18 (8) |
CB42—OB42 | 1.416 (14) | O33B—O25A1 | 0.88 (4) |
CB42—CB52 | 1.512 (19) | O61Bb2—O61A2 | 1.12 (9) |
CB52—OB52 | 1.440 (16) | O27B—W49 | 1.18 (10) |
| | | |
OA51—CA11—OA47 | 110.6 (10) | OB22—CB22—CB12 | 111.2 (11) |
OA51—CA11—CA21 | 108.3 (11) | OB22—CB22—CB32 | 110.1 (11) |
OA47—CA11—CA21 | 108.9 (11) | CB12—CB22—CB32 | 110.0 (11) |
OA21—CA21—CA31 | 112.9 (11) | OB32—CB32—CB42 | 110.2 (10) |
OA21—CA21—CA11 | 108.8 (11) | OB32—CB32—CB22 | 109.7 (10) |
CA31—CA21—CA11 | 111.2 (11) | CB42—CB32—CB22 | 108.1 (10) |
OA31—CA31—CA41 | 111.9 (10) | OB42—CB42—CB32 | 108.9 (10) |
OA31—CA31—CA21 | 109.5 (10) | OB42—CB42—CB52 | 109.8 (10) |
CA41—CA31—CA21 | 109.1 (11) | CB32—CB42—CB52 | 110.8 (10) |
OA41—CA41—CA31 | 109.1 (10) | OB52—CB52—CB62 | 107.9 (12) |
OA41—CA41—CA51 | 109.2 (10) | OB52—CB52—CB42 | 109.8 (11) |
CA31—CA41—CA51 | 112.7 (10) | CB62—CB52—CB42 | 112.7 (12) |
OA51—CA51—CA41 | 111.1 (10) | OB62a—CB62—OB62b | 106 (3) |
OA51—CA51—CA61 | 106.6 (11) | OB62a—CB62—CB52 | 115 (3) |
CA41—CA51—CA61 | 113.7 (12) | OB62b—CB62—CB52 | 109.8 (14) |
OA61—CA61—CA51 | 112.8 (13) | CB42—OB42—CB13 | 119.2 (9) |
CA12—OA41—CA41 | 119.0 (9) | CB12—OB52—CB52 | 113.7 (10) |
CA11—OA51—CA51 | 112.6 (10) | OB53—CB13—OB42 | 111.2 (10) |
OA52—CA12—OA41 | 110.6 (9) | OB53—CB13—CB23 | 110.4 (9) |
OA52—CA12—CA22 | 110.8 (9) | OB42—CB13—CB23 | 108.4 (10) |
OA41—CA12—CA22 | 107.7 (10) | OB23—CB23—CB33 | 110.7 (9) |
OA22—CA22—CA32 | 110.5 (10) | OB23—CB23—CB13 | 110.4 (9) |
OA22—CA22—CA12 | 110.0 (9) | CB33—CB23—CB13 | 109.8 (10) |
CA32—CA22—CA12 | 109.4 (10) | OB33—CB33—CB23 | 110.5 (10) |
OA32—CA32—CA22 | 110.0 (10) | OB33—CB33—CB43 | 109.9 (9) |
OA32—CA32—CA42 | 107.7 (10) | CB23—CB33—CB43 | 107.9 (10) |
CA22—CA32—CA42 | 107.5 (10) | OB43—CB43—CB53 | 108.7 (9) |
OA42—CA42—CA52 | 110.9 (10) | OB43—CB43—CB33 | 107.3 (9) |
OA42—CA42—CA32 | 107.1 (10) | CB53—CB43—CB33 | 111.2 (9) |
CA52—CA42—CA32 | 111.7 (10) | OB53—CB53—CB63 | 104.6 (10) |
OA52—CA52—CA62 | 106.6 (11) | OB53—CB53—CB43 | 111.0 (10) |
OA52—CA52—CA42 | 111.0 (11) | CB63—CB53—CB43 | 112.9 (10) |
CA62—CA52—CA42 | 113.9 (11) | OB63—CB63—CB53 | 113.0 (11) |
OA62a—CA62—OA62b | 113 (6) | CB14—OB43—CB43 | 119.6 (9) |
OA62a—CA62—CA52 | 105 (6) | CB13—OB53—CB53 | 113.5 (9) |
OA62b—CA62—CA52 | 112.8 (13) | OB54—CB14—OB43 | 110.2 (10) |
CA13—OA42—CA42 | 118.9 (10) | OB54—CB14—CB24 | 111.8 (10) |
CA12—OA52—CA52 | 114.6 (9) | OB43—CB14—CB24 | 108.6 (10) |
OA42—CA13—OA53 | 110.6 (11) | OB24—CB24—CB14 | 111.2 (10) |
OA42—CA13—CA23 | 109.2 (11) | OB24—CB24—CB34 | 111.8 (10) |
OA53—CA13—CA23 | 111.1 (11) | CB14—CB24—CB34 | 110.4 (10) |
OA23—CA23—CA13 | 110.5 (11) | OB34—CB34—CB24 | 111.0 (10) |
OA23—CA23—CA33 | 110.3 (11) | OB34—CB34—CB44 | 110.0 (9) |
CA13—CA23—CA33 | 108.7 (12) | CB24—CB34—CB44 | 109.3 (10) |
OA33—CA33—CA43 | 109.5 (10) | OB44—CB44—CB54 | 112.2 (10) |
OA33—CA33—CA23 | 107.4 (11) | OB44—CB44—CB34 | 108.0 (10) |
CA43—CA33—CA23 | 108.1 (11) | CB54—CB44—CB34 | 109.3 (10) |
OA43—CA43—CA33 | 109.1 (10) | OB54—CB54—CB44 | 111.2 (11) |
OA43—CA43—CA53 | 108.4 (10) | OB54—CB54—CB64 | 106.5 (12) |
CA33—CA43—CA53 | 111.0 (10) | CB44—CB54—CB64 | 115.2 (12) |
OA53—CA53—CA63 | 107.8 (12) | OB64—CB64—CB54 | 113.7 (13) |
OA53—CA53—CA43 | 107.9 (11) | CB44—OB44—C15B | 119.0 (9) |
CA63—CA53—CA43 | 114.5 (11) | CB14—OB54—CB54 | 114.2 (10) |
OA63—CA63—CA53 | 111.0 (13) | OB55—C15B—OB44 | 112.0 (10) |
CA14—OA43—CA43 | 118.5 (9) | OB55—C15B—CB25 | 110.3 (11) |
CA13—OA53—CA53 | 115.6 (10) | OB44—C15B—CB25 | 107.1 (11) |
OA43—CA14—OA54 | 110.6 (10) | OB25—CB25—C15B | 110.6 (11) |
OA43—CA14—CA24 | 107.7 (10) | OB25—CB25—CB35 | 113.0 (11) |
OA54—CA14—CA24 | 110.2 (10) | C15B—CB25—CB35 | 109.6 (11) |
OA24—CA24—CA34 | 112.0 (10) | OB35—CB35—CB45 | 110.3 (11) |
OA24—CA24—CA14 | 110.6 (9) | OB35—CB35—CB25 | 110.9 (11) |
CA34—CA24—CA14 | 107.8 (10) | CB45—CB35—CB25 | 110.6 (11) |
OA34—CA34—CA44 | 110.2 (9) | OB45—CB45—CB35 | 109.6 (11) |
OA34—CA34—CA24 | 106.5 (9) | OB45—CB45—CB55 | 108.8 (10) |
CA44—CA34—CA24 | 110.6 (10) | CB35—CB45—CB55 | 111.8 (11) |
OA44—CA44—CA34 | 108.6 (9) | OB55—CB55—CB65 | 106.4 (12) |
OA44—CA44—CA54 | 107.4 (9) | OB55—CB55—CB45 | 109.8 (11) |
CA34—CA44—CA54 | 111.0 (9) | CB65—CB55—CB45 | 114.1 (12) |
OA54—CA54—CA64 | 104.8 (10) | OB65—CB65—CB55 | 111.5 (13) |
OA54—CA54—CA44 | 110.4 (9) | CB45—OB45—CB16 | 120.7 (10) |
CA64—CA54—CA44 | 112.1 (10) | C15B—OB55—CB55 | 114.9 (11) |
OA64a—CA64—OA64b | 120 (3) | OB56—CB16—OB45 | 110.8 (11) |
OA64a—CA64—CA54 | 102 (3) | OB56—CB16—CB26 | 110.6 (10) |
OA64b—CA64—CA54 | 114.7 (12) | OB45—CB16—CB26 | 106.6 (11) |
CA44—OA44—CA15 | 120.0 (9) | OB26—CB26—CB36 | 111.8 (11) |
CA14—OA54—CA54 | 114.4 (9) | OB26—CB26—CB16 | 110.1 (10) |
OA55—CA15—OA44 | 110.8 (10) | CB36—CB26—CB16 | 110.3 (11) |
OA55—CA15—CA25 | 111.7 (10) | OB36—CB36—CB26 | 110.4 (10) |
OA44—CA15—CA25 | 109.0 (10) | OB36—CB36—CB46 | 107.2 (10) |
OA25—CA25—CA35 | 112.0 (10) | CB26—CB36—CB46 | 107.4 (11) |
OA25—CA25—CA15 | 111.1 (10) | OB46—CB46—CB36 | 107.8 (11) |
CA35—CA25—CA15 | 108.6 (10) | OB46—CB46—CB56 | 110.9 (11) |
OA35—CA35—CA25 | 109.8 (10) | CB36—CB46—CB56 | 109.8 (10) |
OA35—CA35—CA45 | 108.1 (9) | OB56—CB56—CB46 | 111.5 (11) |
CA25—CA35—CA45 | 109.3 (10) | OB56—CB56—CB66 | 106.9 (12) |
OA45—CA45—CA55 | 110.5 (10) | CB46—CB56—CB66 | 111.0 (12) |
OA45—CA45—CA35 | 107.7 (9) | OB66—CB66—CB56 | 111.0 (13) |
CA55—CA45—CA35 | 109.8 (10) | CB17—OB46—CB46 | 117.1 (10) |
OA55—CA55—CA45 | 112.0 (10) | CB16—OB56—CB56 | 115.0 (10) |
OA55—CA55—CA65 | 104.8 (11) | OB46—CB17—OB57 | 109.9 (10) |
CA45—CA55—CA65 | 112.3 (11) | OB46—CB17—CB27 | 108.2 (11) |
OA65—CA65—CA55 | 111.9 (12) | OB57—CB17—CB27 | 108.9 (10) |
CA16—OA45—CA45 | 119.0 (9) | OB27—CB27—CB37 | 113.5 (11) |
CA15—OA55—CA55 | 113.9 (10) | OB27—CB27—CB17 | 109.6 (10) |
OA56—CA16—OA45 | 111.1 (9) | CB37—CB27—CB17 | 110.3 (11) |
OA56—CA16—CA26 | 111.1 (9) | OB37—CB37—CB47 | 112.1 (10) |
OA45—CA16—CA26 | 107.6 (10) | OB37—CB37—CB27 | 108.5 (10) |
OA26—CA26—CA16 | 112.0 (10) | CB47—CB37—CB27 | 110.2 (11) |
OA26—CA26—CA36 | 111.1 (11) | OB47—CB47—CB37 | 108.0 (10) |
CA16—CA26—CA36 | 111.2 (11) | OB47—CB47—CB57 | 110.0 (11) |
OA36—CA36—CA26 | 111.5 (11) | CB37—CB47—CB57 | 111.5 (11) |
OA36—CA36—CA46 | 109.1 (10) | OB57—CB57—CB67 | 109.6 (13) |
CA26—CA36—CA46 | 109.7 (11) | OB57—CB57—CB47 | 108.7 (11) |
OA46—CA46—CA56 | 109.5 (10) | CB67—CB57—CB47 | 111.2 (13) |
OA46—CA46—CA36 | 108.0 (10) | OB67—CB67—CB57 | 111.8 (15) |
CA56—CA46—CA36 | 110.0 (10) | CB47—OB47—CB11 | 119.0 (10) |
OA56—CA56—CA66 | 106.0 (11) | CB17—OB57—CB57 | 114.8 (10) |
OA56—CA56—CA46 | 110.4 (10) | C5A—C4A—C3A | 120 (2) |
CA66—CA56—CA46 | 114.0 (11) | C5A—C4A—C7A | 122 (2) |
OA66—CA66—CA56 | 112.9 (12) | C3A—C4A—C7A | 118.1 (19) |
CA17—OA46—CA46 | 118.0 (10) | C6A—C1A—C2A | 125 (3) |
CA16—OA56—CA56 | 114.9 (9) | C6A—C1A—N1A | 122 (3) |
OA57—CA17—OA46 | 111.3 (10) | C2A—C1A—N1A | 113 (2) |
OA57—CA17—CA27 | 110.6 (11) | C4A—C5A—C6A | 121 (2) |
OA46—CA17—CA27 | 107.9 (11) | C10Ai—C9A—C8A | 112 (3) |
OA27—CA27—CA17 | 111.2 (11) | C4A—C3A—C2A | 120 (2) |
OA27—CA27—CA37 | 112.7 (11) | C8A—C7A—C12A | 110 (3) |
CA17—CA27—CA37 | 110.0 (11) | C8A—C7A—C4A | 127 (3) |
OA37—CA37—CA47 | 108.6 (11) | C12A—C7A—C4A | 123 (2) |
OA37—CA37—CA27 | 110.1 (11) | C1A—C2A—C3A | 114 (2) |
CA47—CA37—CA27 | 109.2 (12) | C1A—C6A—C5A | 121 (3) |
OA47—CA47—CA37 | 108.4 (11) | C7A—C8A—C9A | 129 (3) |
OA47—CA47—CA57 | 108.7 (10) | C9Aii—C10A—C11Aii | 127 (3) |
CA37—CA47—CA57 | 111.6 (11) | C9Aii—C10A—N2A | 114 (3) |
OA57—CA57—CA67 | 106.6 (11) | C11Aii—C10A—N2A | 118 (3) |
OA57—CA57—CA47 | 109.6 (10) | C12A—C11A—C10Ai | 115 (3) |
CA67—CA57—CA47 | 111.8 (11) | C11A—C12A—C7A | 127 (3) |
OA67a—CA67—OA67b | 118 (2) | C7B—C1B—C5B | 127 (3) |
OA67a—CA67—CA57 | 110.7 (14) | C7B—C1B—C2B | 127 (3) |
OA67b—CA67—CA57 | 113 (2) | C5B—C1B—C2B | 106 (3) |
CA47—OA47—CA11 | 118.1 (10) | C12B—C7B—C1B | 130 (4) |
CA17—OA57—CA57 | 115.4 (10) | C12B—C7B—C8B | 108 (4) |
OB51—CB11—OB47 | 109.3 (10) | C1B—C7B—C8B | 121 (4) |
OB51—CB11—CB21 | 109.9 (11) | C4B—C3B—C2B | 130 (3) |
OB47—CB11—CB21 | 109.9 (11) | C3B—C2B—C1B | 120 (3) |
OB21—CB21—CB11 | 109.2 (10) | C6B—C5B—C1B | 135 (4) |
OB21—CB21—CB31 | 110.2 (10) | C3B—C4B—N1B | 132 (3) |
CB11—CB21—CB31 | 110.8 (11) | C3B—C4B—C6B | 118 (2) |
OB31—CB31—CB21 | 112.3 (10) | N1B—C4B—C6B | 111 (2) |
OB31—CB31—CB41 | 108.8 (10) | C5B—C6B—C4B | 111 (3) |
CB21—CB31—CB41 | 109.0 (11) | C10B—C9B—C8B | 115 (4) |
OB41—CB41—CB51 | 109.2 (11) | C11B—C10B—C9B | 117 (3) |
OB41—CB41—CB31 | 107.4 (10) | C11B—C10B—N2B | 125 (4) |
CB51—CB41—CB31 | 111.1 (11) | C9B—C10B—N2B | 115 (3) |
OB51—CB51—CB61 | 107.4 (12) | C10B—C11B—C12B | 125 (5) |
OB51—CB51—CB41 | 111.4 (11) | C7B—C8B—C9B | 127 (4) |
CB61—CB51—CB41 | 113.2 (13) | C7B—C12B—C11B | 128 (5) |
OB61a—CB61—OB61b | 96 (4) | O27B—O32B—O26A2 | 161 (7) |
OB61a—CB61—CB51 | 113 (4) | O27B—O32B—W49 | 33 (5) |
OB61b—CB61—CB51 | 111.5 (16) | O26A2—O32B—W49 | 128 (5) |
CB12—OB41—CB41 | 118.7 (9) | O37B—O21A—W31 | 124 (6) |
CB51—OB51—CB11 | 113.7 (10) | O25B—O37B—O21A | 166 (10) |
OB52—CB12—OB41 | 112.1 (11) | O32B—O27B—W49 | 124 (8) |
OB52—CB12—CB22 | 109.2 (10) | O27B—W49—O32B | 23 (4) |
OB41—CB12—CB22 | 108.2 (11) | | |
Symmetry codes: (i) x, y+1, z; (ii) x, y−1, z. |
Experimental details
| (DBA) | (BNZ) |
Crystal data |
Chemical formula | C112H127N4O88.08 | C108H112N4O94.72 |
Mr | 2853.90 | 2981.62 |
Crystal system, space group | Monoclinic, C2 | Monoclinic, P21 |
Temperature (K) | 293 | 293 |
a, b, c (Å) | 19.319 (2), 24.190 (6), 33.315 (7) | 15.394 (7), 31.995 (12), 15.621 (7) |
β (°) | 103.924 (14) | 103.738 (15) |
V (Å3) | 15111 (5) | 7473 (5) |
Z | 4 | 2 |
Radiation type | Cu Kα | Cu Kα |
µ (mm−1) | 1.00 | 1.05 |
Crystal size (mm) | 0.6 × 0.4 × 0.3 | 0.4 × 0.4 × 0.4 |
|
Data collection |
Diffractometer | SYNTEX P21 diffractometer | SYNTEX P21 diffractometer |
Absorption correction | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10112, 10105, 6985 | 9299, 9160, 6482 |
Rint | 0.041 | 0.038 |
θmax (°) | 55.1 | 55.0 |
(sin θ/λ)max (Å−1) | 0.532 | 0.531 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.083, 0.257, 1.06 | 0.087, 0.259, 1.02 |
No. of reflections | 10105 | 9160 |
No. of parameters | 1383 | 1111 |
No. of restraints | 30 | 15 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement |
| Calculated w = 1/[σ2(Fo2) + (0.1564P)2 + 26.9454P] P = (Fo2 + 2Fc2)/3' | Calculated w = 1/[σ2(Fo2) + (0.1439P)2 + 15.5108P] P = (Fo2 + 2Fc2)/3 |
(Δ/σ)max | 0.188 | 0.016 |
Δρmax, Δρmin (e Å−3) | 0.52, −0.44 | 0.41, −0.33 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.9 (4) | 0.5 (4) |
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