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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810300257X/ns0010sup1.cif
Contains datablocks global, DBA, BNZ

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810300257X/ns0010DBAsup2.hkl
Contains datablock DBA

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810300257X/ns0010BNZsup3.hkl
Contains datablock BNZ

CCDC references: 210892; 210893

Computing details top

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).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(DBA) top
Crystal data top
C112H127N4O88.08F(000) = 5888
Mr = 2853.90Dx = 1.292 Mg m3
Monoclinic, C2Cu Kα radiation, λ = 1.5418 Å
a = 19.319 (2) ÅCell parameters from 20 reflections
b = 24.190 (6) Åθ = 9.7–17.2°
c = 33.315 (7) ŵ = 1.00 mm1
β = 103.924 (14)°T = 293 K
V = 15111 (5) Å3Prismatic, colorless
Z = 40.6 × 0.4 × 0.3 mm
Data collection top
SYNTEX P21
diffractometer
Rint = 0.041
Radiation source: rotating anodeθmax = 55.1°, θmin = 1.4°
Graphite monochromatorh = 020
θ/2θ scansk = 025
10112 measured reflectionsl = 3535
10105 independent reflections3 standard reflections every 97 reflections
6985 reflections with I > 2σ(I)
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.083Calculated w = 1/[σ2(Fo2) + (0.1564P)2 + 26.9454P] P = (Fo2 + 2Fc2)/3'
wR(F2) = 0.257(Δ/σ)max = 0.188
S = 1.06Δρmax = 0.52 e Å3
10105 reflectionsΔρmin = 0.44 e Å3
1383 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
30 restraintsAbsolute structure parameter: 0.9 (4)
Primary atom site location: molecular replacement
Crystal data top
C112H127N4O88.08V = 15111 (5) Å3
Mr = 2853.90Z = 4
Monoclinic, C2Cu Kα radiation
a = 19.319 (2) ŵ = 1.00 mm1
b = 24.190 (6) ÅT = 293 K
c = 33.315 (7) Å0.6 × 0.4 × 0.3 mm
β = 103.924 (14)°
Data collection top
SYNTEX P21
diffractometer
Rint = 0.041
10112 measured reflectionsθmax = 55.1°
10105 independent reflections3 standard reflections every 97 reflections
6985 reflections with I > 2σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.083H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.257(Δ/σ)max = 0.188
S = 1.06Δρmax = 0.52 e Å3
10105 reflectionsΔρmin = 0.44 e Å3
1383 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
30 restraintsAbsolute 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
xyzUiso*/UeqOcc. (<1)
CA110.0572 (6)0.2447 (5)0.1192 (4)0.066 (3)*
HA110.08290.27980.12060.085*
CA210.0113 (6)0.2493 (5)0.0872 (3)0.061 (3)*
HA210.03810.28050.09470.079*
CA310.0555 (6)0.1978 (5)0.0864 (3)0.056 (3)*
HA310.02960.16630.07860.073*
CA410.0678 (6)0.1874 (5)0.1280 (3)0.061 (3)*
HA410.09610.21770.13540.079*
CA510.0051 (7)0.1844 (6)0.1596 (4)0.078 (3)*
HA510.03150.15240.15300.102*
CA610.0012 (9)0.1806 (8)0.2069 (6)0.125 (6)*
OA210.0021 (5)0.2607 (4)0.0479 (3)0.082 (3)
HO210.03590.26320.03060.107*
OA310.1228 (4)0.2031 (3)0.0569 (2)0.071 (2)
HO310.14590.17450.05660.093*
OA410.1050 (4)0.1365 (3)0.1277 (2)0.0594 (19)
OA510.0459 (5)0.2330 (4)0.1582 (3)0.080 (3)
OA61a0.0718 (8)0.1585 (7)0.2301 (5)0.060 (7)*0.44 (2)
OA61b0.0435 (16)0.2307 (11)0.2059 (10)0.176 (13)*0.56 (2)
CA120.1661 (7)0.1366 (5)0.1429 (4)0.070 (3)*
HA120.17790.17470.14870.091*
CA220.2282 (6)0.1120 (5)0.1084 (3)0.059 (3)*
HA220.27170.11260.11860.076*
CA320.2106 (6)0.0532 (5)0.1019 (3)0.061 (3)*
HA320.16750.05150.09120.080*
CA420.1997 (6)0.0204 (5)0.1409 (3)0.060 (3)*
HA420.24450.01860.14980.078*
CA520.1411 (7)0.0476 (5)0.1751 (4)0.066 (3)*
HA520.09550.04540.16720.086*
CA620.1330 (9)0.0209 (7)0.2164 (5)0.093 (4)*
HA620.09850.04170.23680.121*
HB620.11450.01620.21540.121*
OA220.2394 (4)0.1458 (3)0.0728 (2)0.069 (2)
HO220.23320.12760.05330.090*
OA320.2702 (5)0.0295 (3)0.0719 (2)0.077 (2)
HO320.26080.00240.06690.100*
OA420.1769 (4)0.0344 (3)0.1338 (2)0.0586 (18)
OA520.1585 (4)0.1044 (3)0.1793 (2)0.068 (2)
OA620.1972 (8)0.0181 (5)0.2289 (3)0.124 (4)
HO620.21240.04950.23070.161*
CA130.2133 (6)0.0801 (5)0.1437 (3)0.063 (3)*
HA130.25680.06770.15130.082*
CA230.2336 (6)0.1169 (5)0.1047 (3)0.063 (3)*
HA230.25880.14960.11110.081*
CA330.1655 (6)0.1353 (5)0.0937 (3)0.062 (3)*
HA330.13970.10280.08740.081*
CA430.1198 (6)0.1653 (5)0.1294 (3)0.053 (3)*
HA430.14320.20010.13360.069*
CA530.1058 (6)0.1316 (5)0.1692 (3)0.059 (3)*
HA530.07460.10040.16710.077*
CA630.0718 (7)0.1659 (5)0.2057 (4)0.072 (3)*
HA630.06830.14420.23060.093*
HB630.02380.17520.20400.093*
OA230.2794 (5)0.0876 (3)0.0719 (2)0.072 (2)
HO230.31540.07810.07900.093*
OA330.1836 (5)0.1696 (3)0.0583 (2)0.073 (2)
HO330.14710.17970.05190.095*
OA430.0537 (4)0.1775 (3)0.1189 (2)0.0618 (19)
OA530.1711 (4)0.1114 (3)0.1768 (2)0.064 (2)
OA630.1093 (5)0.2156 (4)0.2091 (2)0.079 (2)
HO630.15030.20830.20990.102*
CA140.0269 (6)0.2322 (5)0.1259 (4)0.066 (3)*
HA140.06240.25540.13440.086*
CA240.0146 (6)0.2541 (5)0.0852 (3)0.061 (3)*
HA240.00070.29270.08940.080*
CA340.0449 (6)0.2216 (5)0.0728 (3)0.056 (3)*
H34A0.03020.18300.06790.073*
CA440.1097 (6)0.2243 (5)0.1067 (3)0.059 (3)*
HA440.12590.26280.11050.077*
CA540.0944 (6)0.2028 (5)0.1474 (4)0.066 (3)*
HA540.08010.16390.14370.086*
CA640.1579 (9)0.2070 (7)0.1834 (5)0.095 (4)*
OA240.0791 (4)0.2527 (3)0.0542 (2)0.070 (2)
HO240.11070.23940.06380.090*
OA340.0579 (4)0.2445 (4)0.0360 (2)0.078 (2)
HO340.02160.24240.01730.101*
OA440.1634 (4)0.1918 (3)0.0959 (2)0.0591 (18)
OA540.0371 (4)0.2337 (4)0.1566 (3)0.076 (2)
OA64a0.1833 (8)0.2603 (6)0.1875 (4)0.115 (6)*0.83 (3)
OA64b0.142 (3)0.198 (2)0.2161 (18)0.09 (2)*0.17 (3)
CA150.2311 (6)0.2171 (5)0.0969 (3)0.057 (3)*
HA150.22700.25710.10040.074*
CA250.2485 (6)0.2059 (5)0.0563 (3)0.062 (3)*
HA250.29400.22400.05670.080*
CA350.2574 (6)0.1456 (5)0.0500 (3)0.057 (3)*
HA350.21210.12700.04940.074*
CA450.3140 (6)0.1229 (5)0.0863 (3)0.059 (3)*
HA450.36090.13720.08520.077*
CA550.2984 (6)0.1376 (5)0.1271 (4)0.065 (3)*
HA550.25600.11720.12990.084*
CA650.3575 (7)0.1252 (6)0.1636 (4)0.078 (4)*
HA650.34340.13610.18850.102*
HB650.36580.08560.16500.102*
OA250.1951 (4)0.2299 (3)0.0232 (2)0.069 (2)
HO250.17660.20550.00710.089*
OA350.2776 (5)0.1337 (4)0.0123 (2)0.075 (2)
HO350.24700.14550.00740.098*
OA450.3129 (4)0.0638 (3)0.0818 (2)0.066 (2)
OA550.2847 (4)0.1963 (3)0.1299 (2)0.067 (2)
OA650.4217 (6)0.1524 (6)0.1625 (4)0.120 (4)
HO650.43330.14400.14120.156*
CA160.3788 (6)0.0366 (5)0.0833 (3)0.063 (3)*
HA160.41570.06440.08340.082*
CA260.3705 (7)0.0014 (5)0.0453 (4)0.068 (3)*
HA260.41600.01680.04600.089*
CA360.3144 (6)0.0420 (4)0.0437 (3)0.055 (3)*
HA360.26790.02470.04190.071*
CA460.3370 (6)0.0768 (5)0.0842 (3)0.055 (3)*
HA460.38110.09700.08440.072*
CA560.3483 (6)0.0394 (5)0.1208 (3)0.061 (3)*
HA560.30280.02180.12120.079*
CA660.3766 (8)0.0689 (6)0.1623 (4)0.081 (4)*
HA660.38630.04210.18460.106*
HB660.34140.09490.16730.106*
OA260.3513 (5)0.0347 (3)0.0088 (2)0.072 (2)
HO260.38190.05840.00940.094*
OA360.3108 (5)0.0782 (3)0.0093 (2)0.074 (2)
HO360.27920.10120.00850.096*
OA460.2812 (4)0.1145 (3)0.0850 (2)0.0565 (18)
OA560.3998 (4)0.0034 (3)0.1187 (2)0.069 (2)
OA660.4398 (6)0.0972 (5)0.1608 (4)0.127 (4)
HO660.46970.07490.15720.165*
CA170.2972 (6)0.1716 (4)0.0892 (3)0.057 (3)*
HA170.34600.17690.08630.074*
CA270.2460 (6)0.2025 (5)0.0531 (3)0.056 (3)*
HA270.25770.24190.05530.073*
CA370.1711 (6)0.1948 (5)0.0593 (3)0.056 (3)*
HA370.15930.15530.05760.073*
CA470.1689 (5)0.2152 (4)0.1002 (3)0.053 (2)*
HA470.17590.25540.10120.068*
CA570.2229 (6)0.1888 (5)0.1344 (3)0.061 (3)*
HA570.21100.14960.13580.079*
CA670.2283 (7)0.2153 (5)0.1772 (4)0.071 (3)*
HA670.26550.19690.19760.093*
HB670.18360.20990.18510.093*
OA270.2527 (4)0.1830 (3)0.0142 (2)0.064 (2)
HO270.28290.15860.01750.083*
OA370.1217 (4)0.2238 (4)0.0267 (2)0.074 (2)
HO370.12410.21110.00420.096*
OA470.0986 (4)0.2025 (3)0.1064 (2)0.0597 (18)
OA570.2929 (4)0.1932 (3)0.1266 (2)0.0605 (19)
OA670.2435 (5)0.2726 (3)0.1774 (2)0.076 (2)
HO670.28120.27740.17070.099*
CB110.0436 (6)0.2697 (5)0.3839 (3)0.064 (3)*
HB110.01740.30450.38480.083*
CB210.0833 (6)0.2705 (5)0.4163 (4)0.064 (3)*
HB210.11770.30100.41010.084*
CB310.1243 (6)0.2183 (5)0.4157 (3)0.061 (3)*
HB310.09140.18680.42110.080*
CB410.1750 (6)0.2124 (5)0.3730 (3)0.059 (3)*
HB410.21130.24150.36920.076*
CB510.1343 (6)0.2167 (5)0.3384 (4)0.065 (3)*
HB510.10480.18350.33980.084*
CB610.1808 (7)0.2204 (6)0.2961 (4)0.071 (3)*
H61A0.15170.22240.27610.093*
H61B0.21050.18770.29020.093*
OB210.0384 (4)0.2805 (4)0.4557 (2)0.073 (2)
H21O0.06210.28070.47300.095*
OB310.1666 (5)0.2188 (4)0.4452 (2)0.079 (2)
H31O0.14060.22140.46850.103*
OB410.2090 (4)0.1594 (3)0.3710 (2)0.0616 (19)
OB510.0882 (4)0.2633 (3)0.3445 (2)0.068 (2)
OB610.2254 (5)0.2690 (4)0.2925 (3)0.088 (3)
H61O0.20020.29660.29750.115*
CB120.2839 (6)0.1558 (5)0.3565 (4)0.064 (3)*
HB120.30290.19340.35150.084*
CB220.3147 (6)0.1301 (5)0.3889 (4)0.062 (3)*
HB220.36670.12950.37850.081*
CB320.2899 (7)0.0707 (5)0.3966 (4)0.065 (3)*
HB320.23810.07050.40740.084*
CB420.3075 (6)0.0398 (5)0.3564 (3)0.059 (3)*
HB420.35930.03600.34660.077*
CB520.2776 (6)0.0684 (5)0.3235 (3)0.063 (3)*
HB520.22540.06890.33250.082*
CB620.2992 (7)0.0436 (5)0.2818 (4)0.069 (3)*
H62A0.28890.00440.28370.090*
H62B0.35020.04810.27120.090*
OB220.2992 (5)0.1610 (4)0.4263 (2)0.075 (2)
H22O0.27530.18810.42370.098*
OB320.3214 (5)0.0449 (4)0.4255 (3)0.082 (3)
H32O0.31060.06180.44750.106*
OB420.2751 (4)0.0139 (3)0.3634 (2)0.0629 (19)
OB520.3042 (4)0.1257 (3)0.3192 (2)0.066 (2)
OB620.2630 (6)0.0686 (4)0.2536 (3)0.098 (3)
CB130.3209 (7)0.0616 (5)0.3542 (4)0.073 (3)*
HB130.37080.04970.34570.095*
CB230.3102 (7)0.0978 (6)0.3927 (4)0.074 (3)*
HB230.34200.12980.38590.096*
CB330.2329 (6)0.1191 (5)0.4037 (3)0.063 (3)*
HB330.19980.08800.41100.082*
CB430.2173 (6)0.1504 (5)0.3681 (3)0.063 (3)*
HB430.24820.18290.36220.082*
CB530.2311 (7)0.1130 (6)0.3301 (4)0.073 (3)*
HB530.19630.08280.33430.095*
CB630.2272 (9)0.1473 (7)0.2910 (5)0.092 (4)*
OB230.3282 (5)0.0696 (3)0.4246 (3)0.084 (3)
H23O0.37010.06020.41750.109*
OB330.2255 (5)0.1552 (3)0.4383 (2)0.080 (2)
H33O0.23280.13790.45810.104*
OB430.1449 (4)0.1675 (3)0.3789 (2)0.065 (2)
OB530.3018 (5)0.0914 (3)0.3204 (3)0.077 (2)
OB63a0.2749 (16)0.1895 (10)0.2861 (5)0.140 (11)0.57 (3)
OB63b0.2303 (17)0.1134 (9)0.2562 (5)0.105 (11)0.43 (3)
CB140.1279 (7)0.2223 (5)0.3732 (3)0.064 (3)*
HB140.17190.24390.36500.083*
CB240.0833 (7)0.2444 (6)0.4143 (4)0.073 (3)*
HB240.07220.28330.41040.094*
CB340.0157 (6)0.2139 (5)0.4267 (3)0.060 (3)*
HB340.02620.17500.43100.078*
CB440.0235 (6)0.2174 (5)0.3934 (3)0.063 (3)*
HB440.03850.25580.39110.082*
CB540.0217 (6)0.1994 (5)0.3527 (4)0.067 (3)*
HB540.03130.15980.35430.088*
CB640.0108 (8)0.2091 (6)0.3158 (4)0.080 (4)*
H64A0.02500.20180.29040.104*
H64B0.04980.18340.31710.104*
OB240.1242 (5)0.2419 (4)0.4446 (2)0.075 (2)
H24O0.10330.22280.46410.097*
OB340.0263 (5)0.2356 (4)0.4644 (2)0.080 (2)
H34O0.06360.21800.47140.104*
OB440.0855 (4)0.1830 (3)0.4038 (2)0.0619 (19)
OB540.0887 (5)0.2283 (4)0.3435 (2)0.074 (2)
OB640.0355 (7)0.2623 (5)0.3148 (4)0.123 (4)
H64O0.05380.26580.29520.159*
CB150.1530 (6)0.2052 (5)0.4047 (3)0.064 (3)*
HB150.14900.24550.40190.083*
CB250.2015 (7)0.1911 (5)0.4469 (4)0.066 (3)*
H25B0.24860.20730.44830.085*
CB350.2099 (6)0.1303 (5)0.4510 (3)0.062 (3)*
HB350.16390.11300.45060.081*
CB450.2394 (7)0.1079 (5)0.4156 (4)0.063 (3)*
HB450.28790.12160.41810.082*
CB550.1917 (7)0.1247 (5)0.3741 (4)0.067 (3)*
H51B0.14530.10670.37100.087*
CB650.2208 (8)0.1090 (6)0.3385 (4)0.080 (4)*
H65A0.18850.12140.31310.105*
H65B0.22430.06910.33730.105*
OB250.1735 (5)0.2154 (3)0.4787 (2)0.075 (2)
H25O0.16590.19120.49430.098*
OB350.2603 (5)0.1185 (4)0.4899 (2)0.080 (2)
H35O0.26500.08490.49280.105*
OB450.2399 (4)0.0493 (3)0.4192 (2)0.0627 (19)
OB550.1809 (5)0.1840 (3)0.3726 (2)0.068 (2)
OB650.2896 (6)0.1328 (4)0.3416 (3)0.098 (3)
H65O0.30430.12390.32140.127*
CB160.3031 (6)0.0209 (5)0.4182 (3)0.064 (3)*
HB160.34070.04810.41830.084*
CB260.3254 (7)0.0149 (5)0.4563 (4)0.070 (3)*
HB260.37040.03310.45560.091*
CB360.2699 (6)0.0596 (5)0.4566 (3)0.061 (3)*
HB360.22460.04220.45750.079*
CB460.2604 (6)0.0923 (5)0.4167 (3)0.055 (3)*
HB460.30480.11180.41670.072*
CB560.2409 (6)0.0536 (5)0.3786 (3)0.064 (3)*
HB560.19460.03640.37750.083*
CB660.2372 (9)0.0841 (7)0.3382 (5)0.095 (4)*
H66A0.22930.05770.31560.123*
H66B0.19730.10960.33300.123*
OB260.3367 (4)0.0174 (3)0.4929 (3)0.078 (2)
H26O0.32780.04990.48670.102*
OB360.2918 (5)0.0945 (3)0.4907 (2)0.075 (2)
H36O0.29570.07670.51200.097*
OB460.2047 (4)0.1316 (3)0.4146 (2)0.0599 (18)
O56B0.2935 (5)0.0115 (3)0.3818 (2)0.073 (2)
OB660.2999 (7)0.1131 (6)0.3395 (4)0.121 (4)
H66O0.33330.09140.34240.157*
CB170.2204 (7)0.1887 (5)0.4106 (4)0.065 (3)*
HB170.27180.19310.41340.084*
CB270.1991 (6)0.2198 (5)0.4445 (3)0.059 (3)*
HB270.21060.25890.44210.077*
CB370.1207 (6)0.2149 (5)0.4403 (3)0.062 (3)*
HB370.10810.17600.44280.080*
CB470.0817 (6)0.2368 (5)0.3982 (3)0.062 (3)*
HB470.08970.27670.39660.081*
CB570.1085 (6)0.2064 (5)0.3644 (3)0.059 (3)*
HB570.09330.16770.36330.077*
CB670.0772 (8)0.2344 (7)0.3224 (5)0.091 (4)*
OB270.2380 (5)0.2003 (3)0.4834 (2)0.074 (2)
H27O0.21030.18850.49650.096*
OB370.1016 (5)0.2460 (4)0.4720 (3)0.082 (2)
H37O0.05870.24260.47020.106*
OB470.0062 (4)0.2254 (3)0.3925 (2)0.066 (2)
OB570.1829 (5)0.2090 (3)0.3713 (2)0.072 (2)
OB67a0.0954 (7)0.2888 (6)0.3227 (4)0.089 (5)*0.69 (2)
OB67b0.1126 (19)0.2125 (15)0.2903 (11)0.102 (13)*0.31 (2)
O63A0.9583 (6)0.3142 (5)0.2143 (4)0.086 (3)0.77
O35A0.412 (2)0.1572 (18)0.0035 (18)0.23 (3)0.62
O67A0.6626 (5)0.1559 (4)0.2102 (3)0.077 (3)0.85
O61B10.6360 (6)0.2412 (5)0.2646 (3)0.082 (3)0.80
O65A20.5518 (13)0.1020 (13)0.1541 (10)0.105 (10)0.55
O21B10.9164 (12)0.3690 (10)0.4881 (8)0.087 (7)0.46
O66B30.2708 (14)0.1996 (8)0.2831 (7)0.126 (10)0.51
O64Aa20.3241 (11)0.2808 (13)0.2233 (6)0.119 (9)0.48
O24B0.4137 (15)0.1582 (9)0.4806 (11)0.113 (11)0.37
O67Ba20.003 (3)0.373 (2)0.306 (2)0.16 (3)0.32
O24A0.944 (3)0.3550 (16)0.0212 (19)0.14 (2)0.47
O23A0.5814 (14)0.1143 (12)0.0769 (7)0.121 (8)0.48
O64Aa10.1141 (16)0.3333 (13)0.2205 (9)0.095 (8)*0.36
O65B0.9244 (12)0.4174 (10)0.3580 (11)0.104 (9)0.38
O61B20.880 (2)0.3429 (12)0.2683 (11)0.142 (13)0.43
O22A0.1213 (18)0.3469 (15)0.051 (2)0.17 (3)0.35
O63Bb20.1567 (19)0.4334 (16)0.1982 (11)0.117 (14)0.32
O34A20.104 (4)0.361 (3)0.066 (2)0.15 (3)*0.27
W210.023 (4)0.412 (3)0.427 (2)0.16 (2)*0.28
O66A30.559 (4)0.021 (3)0.138 (3)0.11 (2)*0.17
O23B10.088 (3)0.368 (2)0.4531 (15)0.114 (14)*0.25
O26B10.029 (3)0.506 (2)0.4701 (16)0.116 (14)*0.26
O32B0.514 (5)0.061 (4)0.418 (3)0.44 (5)*0.59
O22B0.5784 (17)0.1551 (11)0.4563 (14)0.247 (19)0.68
O26A20.519 (2)0.0400 (17)0.0147 (11)0.124 (13)*0.31
W320.430 (3)0.157 (2)0.2787 (16)0.171 (17)*0.34
W330.549 (3)0.046 (2)0.2618 (17)0.134 (16)*0.25
O66B40.444 (5)0.056 (4)0.363 (3)0.17 (3)*0.23
O23B20.044 (2)0.3899 (18)0.4221 (12)0.062 (10)*0.21
O66A20.536 (2)0.001 (2)0.1965 (14)0.144 (14)*0.31
O63Ba0.0972 (13)0.3118 (11)0.2369 (8)0.091 (7)*0.41
O32A0.083 (2)0.4732 (17)0.0714 (13)0.157 (13)*0.41
O26A10.562 (3)0.000 (2)0.0405 (15)0.103 (13)*0.23
O21B20.939 (3)0.395 (2)0.4624 (16)0.099 (14)*0.21
O26B20.006 (3)0.472 (3)0.4831 (16)0.136 (19)*0.24
O66B10.439 (4)0.110 (3)0.380 (2)0.16 (2)*0.25
W430.510 (5)0.006 (4)0.271 (3)0.11 (3)*0.12
W440.521 (5)0.121 (4)0.252 (3)0.19 (3)*0.22
W450.482 (4)0.053 (3)0.262 (2)0.24 (3)*0.33
O26B30.038 (3)0.532 (2)0.4490 (17)0.121 (14)*0.27
O63Bb10.138 (3)0.419 (2)0.2158 (16)0.129 (15)*0.31
O65A10.537 (4)0.118 (3)0.152 (2)0.065 (19)*0.19
O21A0.429 (4)0.152 (4)0.012 (2)0.116 (19)*0.31
O34A10.927 (7)0.345 (5)0.004 (3)0.12 (4)*0.16
O64B0.481 (5)0.140 (4)0.317 (3)0.12 (2)*0.15
W520.054 (5)0.353 (3)0.2889 (19)0.106 (18)*0.19
O36A0.922 (4)0.359 (3)0.023 (2)0.08 (2)*0.20
O61A0.421 (5)0.204 (4)0.244 (3)0.18 (3)*0.22
O67Ba20.014 (5)0.384 (4)0.303 (3)0.12 (3)*0.22
O35B0.896 (3)0.358 (2)0.5012 (16)0.058 (15)*0.17
W550.447 (6)0.145 (5)0.359 (4)0.17 (4)*0.16
O66B20.415 (5)0.048 (4)0.340 (3)0.17 (3)*0.21
O66A10.556 (3)0.016 (3)0.161 (2)0.111 (17)*0.22
N1A0.3449 (18)0.0208 (15)0.2920 (8)0.33 (2)*
C1A0.2920 (10)0.0162 (9)0.2540 (5)0.207 (13)*
C2A0.2750 (12)0.0354 (7)0.2358 (7)0.216 (13)*
C3A0.2215 (12)0.0402 (8)0.1997 (7)0.179 (10)*
C4A0.1849 (10)0.0066 (10)0.1817 (5)0.185 (11)*
C5A0.2019 (11)0.0581 (8)0.1999 (7)0.209 (13)*
C6A0.2554 (12)0.0629 (7)0.2360 (6)0.186 (11)*
C7A0.136 (2)0.0059 (19)0.1401 (12)0.245 (16)*
C8A0.0568 (17)0.0008 (12)0.1419 (7)0.203 (12)*
C9A0.0137 (13)0.0033 (9)0.0972 (6)0.209 (13)*
C10A0.0098 (19)0.0453 (8)0.0760 (8)0.41 (4)*
C11A0.0557 (19)0.0432 (7)0.0369 (8)0.32 (3)*
C12A0.0780 (13)0.0076 (8)0.0189 (6)0.228 (15)*
C13A0.0545 (18)0.0563 (7)0.0400 (8)0.32 (3)*
C14A0.0086 (17)0.0541 (8)0.0792 (7)0.30 (2)*
N2A0.1189 (16)0.0101 (11)0.0233 (7)0.243 (13)*
N1B0.1108 (18)0.0308 (9)0.2569 (10)0.165 (14)*0.50
C1B0.0550 (7)0.0505 (5)0.2796 (4)0.135 (7)*
C2B0.0651 (7)0.0064 (5)0.2799 (4)0.125 (6)*
C3B0.0304 (8)0.0401 (4)0.3026 (4)0.131 (6)*
C4B0.0144 (7)0.0170 (5)0.3250 (4)0.137 (7)*
C5B0.0245 (7)0.0399 (5)0.3247 (4)0.131 (7)*
C6B0.0102 (8)0.0737 (4)0.3020 (4)0.133 (7)*
C7B0.0792 (18)0.0636 (10)0.3459 (12)0.139 (14)*0.50
C8B0.051 (2)0.0693 (17)0.3933 (12)0.114 (11)*0.50
C9B0.0197 (9)0.0243 (8)0.4234 (7)0.094 (9)*0.50
C10B0.0540 (9)0.0190 (7)0.4363 (6)0.060 (7)*0.50
C11B0.0837 (7)0.0230 (8)0.4634 (6)0.098 (9)*0.50
C12B0.0397 (9)0.0598 (7)0.4777 (6)0.105 (10)*0.50
C13B0.0339 (8)0.0545 (9)0.4649 (7)0.107 (10)*0.50
C14B0.0636 (7)0.0125 (10)0.4377 (8)0.148 (15)*0.50
N2B0.0707 (13)0.1016 (10)0.5069 (8)0.122 (9)*0.50
N2C0.00000.1397 (8)0.50000.148 (9)*
C7C0.062 (2)0.0378 (16)0.3447 (12)0.115 (11)*0.50
C8C0.0147 (13)0.0482 (10)0.3935 (9)0.103 (9)*0.50
C9C0.0097 (10)0.0029 (8)0.4208 (7)0.097 (10)*0.50
C10C0.0714 (8)0.0241 (8)0.4295 (6)0.097 (9)*0.50
C11C0.0674 (6)0.0697 (8)0.4553 (7)0.104 (10)*0.50
C12C0.0017 (6)0.0941 (8)0.4725 (6)0.104 (10)*0.50
C13C0.0599 (6)0.0728 (10)0.4638 (8)0.139 (14)*0.50
C14C0.0559 (8)0.0272 (10)0.4379 (9)0.23 (4)*0.50
N1C0.0938 (19)0.0855 (8)0.2581 (11)0.168 (15)*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
OA210.089 (6)0.081 (6)0.090 (6)0.012 (5)0.047 (5)0.027 (5)
OA310.063 (5)0.070 (5)0.078 (5)0.004 (4)0.012 (4)0.012 (4)
OA410.066 (5)0.060 (4)0.059 (4)0.016 (4)0.029 (4)0.005 (3)
OA510.079 (6)0.098 (6)0.073 (5)0.041 (5)0.036 (4)0.029 (5)
OA220.082 (5)0.055 (4)0.071 (5)0.001 (4)0.018 (4)0.003 (4)
OA320.089 (6)0.062 (5)0.069 (5)0.012 (4)0.002 (4)0.006 (4)
OA420.069 (5)0.049 (4)0.062 (4)0.010 (4)0.023 (4)0.001 (3)
OA520.075 (5)0.075 (5)0.061 (5)0.015 (4)0.031 (4)0.004 (4)
OA620.207 (13)0.085 (7)0.102 (7)0.045 (8)0.083 (8)0.018 (6)
OA230.077 (5)0.069 (5)0.065 (5)0.001 (4)0.008 (4)0.000 (4)
OA330.083 (5)0.072 (5)0.061 (5)0.001 (4)0.009 (4)0.016 (4)
OA430.064 (5)0.057 (4)0.066 (5)0.002 (4)0.018 (4)0.001 (4)
OA530.079 (5)0.058 (5)0.057 (4)0.008 (4)0.020 (4)0.002 (4)
OA630.089 (6)0.084 (6)0.064 (5)0.001 (5)0.019 (4)0.015 (4)
OA240.059 (5)0.081 (5)0.072 (5)0.000 (4)0.021 (4)0.010 (4)
OA340.068 (5)0.103 (7)0.063 (5)0.008 (5)0.014 (4)0.016 (5)
OA440.058 (4)0.055 (4)0.065 (5)0.006 (3)0.016 (4)0.008 (3)
OA540.068 (5)0.092 (6)0.069 (5)0.004 (5)0.017 (4)0.020 (5)
OA250.083 (5)0.061 (5)0.061 (4)0.002 (4)0.015 (4)0.008 (4)
OA350.091 (6)0.080 (6)0.057 (5)0.015 (5)0.021 (4)0.009 (4)
OA450.064 (5)0.051 (4)0.083 (5)0.001 (4)0.017 (4)0.006 (4)
OA550.060 (5)0.063 (5)0.077 (5)0.007 (4)0.014 (4)0.006 (4)
OA650.089 (7)0.154 (11)0.103 (8)0.004 (7)0.005 (6)0.006 (7)
OA260.085 (6)0.064 (5)0.071 (5)0.006 (4)0.024 (4)0.010 (4)
OA360.101 (6)0.059 (5)0.065 (5)0.012 (5)0.023 (4)0.006 (4)
OA460.059 (4)0.047 (4)0.066 (5)0.002 (3)0.018 (4)0.005 (3)
OA560.067 (5)0.059 (5)0.071 (5)0.010 (4)0.000 (4)0.002 (4)
OA660.100 (8)0.131 (10)0.134 (10)0.001 (7)0.000 (7)0.057 (8)
OA270.078 (5)0.061 (4)0.060 (4)0.013 (4)0.030 (4)0.004 (4)
OA370.075 (5)0.090 (6)0.056 (4)0.016 (5)0.014 (4)0.004 (4)
OA470.064 (4)0.046 (4)0.073 (5)0.010 (3)0.025 (4)0.006 (4)
OA570.063 (4)0.058 (5)0.060 (4)0.005 (4)0.015 (4)0.005 (4)
OA670.088 (6)0.067 (5)0.077 (5)0.013 (5)0.025 (4)0.020 (4)
OB210.079 (5)0.086 (6)0.050 (4)0.000 (4)0.010 (4)0.014 (4)
OB310.096 (6)0.091 (6)0.054 (4)0.012 (5)0.027 (4)0.011 (4)
OB410.082 (5)0.047 (4)0.055 (4)0.003 (4)0.014 (4)0.001 (3)
OB510.075 (5)0.068 (5)0.054 (4)0.005 (4)0.004 (4)0.008 (4)
OB610.097 (6)0.094 (6)0.064 (5)0.013 (5)0.002 (5)0.004 (5)
OB220.094 (6)0.067 (5)0.069 (5)0.001 (4)0.028 (4)0.005 (4)
OB320.117 (7)0.068 (5)0.071 (5)0.008 (5)0.044 (5)0.006 (4)
OB420.074 (5)0.043 (4)0.068 (5)0.004 (4)0.009 (4)0.002 (3)
OB520.087 (5)0.045 (4)0.063 (5)0.003 (4)0.009 (4)0.002 (3)
OB620.142 (9)0.085 (6)0.084 (6)0.016 (6)0.063 (6)0.003 (5)
OB230.107 (7)0.061 (5)0.089 (6)0.017 (5)0.034 (5)0.006 (4)
OB330.116 (7)0.065 (5)0.061 (5)0.018 (5)0.026 (5)0.011 (4)
OB430.070 (5)0.059 (5)0.065 (5)0.004 (4)0.010 (4)0.005 (4)
OB530.093 (6)0.061 (5)0.069 (5)0.007 (4)0.004 (4)0.005 (4)
OB63a0.22 (3)0.117 (17)0.069 (12)0.037 (18)0.001 (13)0.015 (11)
OB63b0.21 (3)0.075 (14)0.034 (11)0.010 (16)0.040 (13)0.005 (9)
OB240.083 (5)0.076 (5)0.068 (5)0.002 (5)0.023 (4)0.003 (4)
OB340.074 (5)0.105 (7)0.056 (5)0.000 (5)0.003 (4)0.011 (5)
OB440.073 (5)0.050 (4)0.061 (4)0.002 (4)0.015 (4)0.007 (3)
OB540.088 (6)0.074 (5)0.057 (5)0.005 (5)0.013 (4)0.014 (4)
OB640.154 (10)0.116 (9)0.112 (8)0.007 (8)0.062 (8)0.034 (7)
OB250.098 (6)0.065 (5)0.061 (5)0.006 (5)0.019 (4)0.004 (4)
OB350.103 (7)0.069 (5)0.065 (5)0.024 (5)0.011 (5)0.004 (4)
OB450.070 (5)0.048 (4)0.072 (5)0.004 (4)0.020 (4)0.007 (4)
OB550.090 (6)0.053 (4)0.064 (5)0.001 (4)0.025 (4)0.001 (4)
OB650.121 (8)0.095 (7)0.085 (6)0.023 (6)0.040 (6)0.002 (5)
OB260.080 (6)0.055 (5)0.088 (6)0.005 (4)0.003 (5)0.016 (4)
OB360.102 (6)0.065 (5)0.055 (4)0.000 (5)0.014 (4)0.000 (4)
OB460.065 (5)0.049 (4)0.068 (5)0.003 (3)0.020 (4)0.001 (3)
O56B0.087 (5)0.065 (5)0.080 (5)0.008 (4)0.045 (4)0.000 (4)
OB660.115 (9)0.136 (10)0.124 (9)0.010 (8)0.054 (7)0.033 (8)
OB270.084 (6)0.073 (5)0.060 (5)0.000 (4)0.005 (4)0.001 (4)
OB370.089 (6)0.090 (6)0.069 (5)0.018 (5)0.025 (4)0.013 (5)
OB470.082 (5)0.053 (4)0.061 (4)0.006 (4)0.012 (4)0.002 (4)
OB570.094 (6)0.073 (5)0.051 (4)0.012 (4)0.024 (4)0.009 (4)
O63A0.092 (8)0.077 (7)0.085 (8)0.011 (6)0.011 (6)0.011 (6)
O35A0.23 (4)0.13 (2)0.43 (7)0.12 (3)0.27 (5)0.11 (3)
O67A0.080 (7)0.077 (6)0.078 (6)0.005 (5)0.028 (5)0.016 (5)
O61B10.074 (7)0.102 (8)0.073 (7)0.023 (6)0.024 (5)0.015 (6)
O65A20.066 (14)0.11 (2)0.132 (19)0.018 (13)0.002 (12)0.023 (16)
O21B10.068 (13)0.090 (16)0.112 (18)0.020 (11)0.038 (13)0.009 (13)
O66B30.16 (2)0.064 (11)0.108 (15)0.044 (13)0.047 (15)0.031 (11)
O64Aa20.084 (13)0.20 (3)0.076 (12)0.054 (15)0.022 (10)0.033 (15)
O24B0.092 (18)0.042 (13)0.18 (3)0.023 (12)0.015 (18)0.048 (16)
O67Ba20.08 (3)0.10 (3)0.32 (8)0.01 (2)0.10 (4)0.07 (4)
O24A0.14 (4)0.09 (2)0.22 (5)0.07 (2)0.09 (4)0.03 (2)
O23A0.122 (18)0.14 (2)0.097 (15)0.040 (16)0.018 (13)0.027 (15)
O65B0.055 (13)0.064 (14)0.21 (3)0.011 (11)0.054 (16)0.013 (17)
O61B20.20 (3)0.105 (19)0.17 (3)0.04 (2)0.14 (3)0.04 (2)
O22A0.07 (2)0.07 (2)0.37 (8)0.021 (17)0.09 (4)0.03 (3)
O63Bb20.10 (2)0.14 (3)0.10 (2)0.04 (2)0.013 (19)0.07 (2)
O22B0.20 (3)0.118 (18)0.47 (6)0.030 (19)0.18 (4)0.03 (3)
Geometric parameters (Å, º) top
CA11—OA511.398 (14)CB34—OB341.421 (13)
CA11—OA471.425 (14)CB34—CB441.489 (16)
CA11—CA211.490 (16)CB44—OB441.430 (14)
CA21—OA211.421 (14)CB44—CB541.491 (16)
CA21—CA311.508 (16)CB54—OB541.439 (15)
CA31—OA311.435 (13)CB54—CB641.527 (18)
CA31—CA411.483 (15)CB64—OB641.377 (18)
CA41—OA411.425 (13)OB44—CB151.403 (14)
CA41—CA511.543 (17)CB15—OB551.406 (14)
CA51—OA511.421 (16)CB15—CB251.529 (16)
CA51—CA611.60 (2)CB25—OB251.430 (14)
CA61—OA61a1.484 (18)CB25—CB351.482 (17)
CA61—OA61b1.495 (16)CB35—OB351.448 (14)
OA41—CA121.393 (14)CB35—CB451.527 (16)
CA12—OA521.420 (14)CB45—OB451.423 (14)
CA12—CA221.564 (17)CB45—CB551.521 (17)
CA22—OA221.413 (13)CB55—OB551.449 (14)
CA22—CA321.491 (16)CB55—CB651.480 (18)
CA32—OA321.449 (14)CB65—OB651.429 (17)
CA32—CA421.494 (16)OB45—CB161.407 (14)
CA42—OA421.435 (14)CB16—O56B1.417 (14)
CA42—CA521.548 (16)CB16—CB261.512 (17)
CA52—OA521.430 (15)CB26—OB261.421 (14)
CA52—CA621.493 (19)CB26—CB361.523 (17)
CA62—OA621.402 (19)CB36—OB361.398 (13)
OA42—CA131.391 (13)CB36—CB461.518 (15)
CA13—OA531.421 (14)CB46—OB461.424 (13)
CA13—CA231.545 (16)CB46—CB561.551 (16)
CA23—OA231.419 (14)CB56—O56B1.424 (14)
CA23—CA331.516 (16)CB56—CB661.521 (19)
CA33—OA331.415 (13)CB66—OB661.391 (19)
CA33—CA431.488 (15)OB46—CB171.426 (14)
CA43—OA431.433 (13)CB17—OB571.424 (14)
CA43—CA531.525 (15)CB17—CB271.494 (16)
CA53—OA531.430 (14)CB27—OB271.414 (13)
CA53—CA631.487 (17)CB27—CB371.492 (16)
CA63—OA631.421 (15)CB37—OB371.416 (14)
OA43—CA141.418 (14)CB37—CB471.519 (16)
CA14—OA541.403 (14)CB47—OB471.451 (14)
CA14—CA241.526 (16)CB47—CB571.535 (16)
CA24—OA241.415 (14)CB57—OB571.402 (14)
CA24—CA341.527 (16)CB57—CB671.540 (18)
CA34—OA341.424 (13)CB67—OB67a1.36 (2)
CA34—CA441.471 (15)CB67—OB67b1.50 (4)
CA44—OA441.415 (13)O21B1—O35B0.70 (5)
CA44—CA541.547 (16)O24A—O22A0.85 (12)
CA54—OA541.430 (15)O63Bb2—O63Bb10.83 (5)
CA54—CA641.50 (2)W21—O23B20.71 (7)
CA64—OA64a1.22 (6)W21—O35B1.71 (8)
CA64—OA64b1.37 (2)O35B—O23B21.28 (6)
OA44—CA151.436 (13)O26B1—O26B31.00 (6)
CA15—OA551.410 (13)O26B1—O26B21.07 (6)
CA15—CA251.495 (15)O35B—O26B3i1.25 (9)
CA25—OA251.438 (13)O26A1—O26A2ii1.07 (7)
CA25—CA351.490 (16)W32—O64B1.47 (9)
CA35—OA351.434 (13)W32—O61Ab1.60 (9)
CA35—CA451.523 (16)W33—W431.31 (10)
CA45—OA451.436 (14)O32A—O26A1iii1.20 (5)
CA45—CA551.504 (16)O26A1—O32Ai1.20 (5)
CA55—OA551.452 (14)O26B2—O26B2iv1.21 (10)
CA55—CA651.484 (18)W43—W451.54 (11)
CA65—OA651.411 (17)O26B3—O35Biii1.25 (9)
OA45—CA161.422 (14)O22A—O36A0.97 (13)
CA16—OA561.405 (14)O64B—O66B31.69 (14)
CA16—CA261.500 (17)N1A—C1A1.430 (7)
CA26—OA261.432 (14)C1A—C2A1.3900
CA26—CA361.501 (16)C1A—C6A1.3900
CA36—OA361.431 (13)C2A—C3A1.3900
CA36—CA461.559 (15)C3A—C4A1.3900
CA46—OA461.419 (13)C4A—C5A1.3900
CA46—CA561.493 (16)C4A—C7A1.48 (4)
CA56—OA561.451 (14)C5A—C6A1.3900
CA56—CA661.533 (18)C7A—C8A1.56 (5)
CA66—OA661.410 (18)C8A—C9A1.522 (7)
OA46—CA171.415 (13)C9A—C10A1.3900
CA17—OA571.372 (13)C9A—C14A1.3900
CA17—CA271.551 (15)C10A—C11A1.3900
CA27—OA271.415 (12)C11A—C12A1.3900
CA27—CA371.522 (15)C12A—C13A1.3900
CA37—OA371.444 (13)C12A—N2A1.438 (7)
CA37—CA471.458 (15)C13A—C14A1.3900
CA47—OA471.454 (13)N1B—C2B1.428 (7)
CA47—CA571.491 (15)C1B—C2B1.3900
CA57—OA571.440 (13)C1B—C6B1.3900
CA57—CA671.547 (16)C1B—N1C1.432 (7)
CA67—OA671.415 (15)C2B—C3B1.3900
CB11—OB511.394 (13)C3B—C4B1.3900
CB11—OB471.421 (14)C4B—C7C1.35 (4)
CB11—CB211.467 (16)C4B—C5B1.3900
CB21—OB211.407 (13)C5B—C6B1.3900
CB21—CB311.488 (16)C5B—C7B1.518 (7)
CB31—OB311.419 (14)C7B—C8B1.55 (5)
CB31—CB411.530 (16)C8B—C9B1.50 (4)
CB41—OB411.434 (13)C8B—C10C1.75 (4)
CB41—CB511.546 (16)C8B—C9C1.92 (5)
CB51—OB511.420 (14)C9B—C9C0.57 (3)
CB51—CB611.483 (17)C9B—C10C1.07 (3)
CB61—OB611.443 (16)C9B—C10B1.3900
OB41—CB121.412 (14)C9B—C14B1.3900
CB12—OB521.414 (14)C9B—C14C1.43 (3)
CB12—CB221.489 (16)C9B—C11C1.91 (3)
CB22—OB221.422 (14)C9B—C8C2.03 (3)
CB22—CB321.517 (17)C10B—C9C1.28 (3)
CB32—OB321.403 (14)C10B—C11B1.3900
CB32—CB421.498 (16)C10B—C13C1.58 (3)
CB42—OB421.438 (14)C11B—C12B1.3900
CB42—CB521.521 (16)C11B—C14C1.51 (4)
CB52—OB521.474 (14)C12B—C13B1.3900
CB52—CB621.479 (16)C12B—N2B1.430 (7)
CB62—OB621.434 (15)C12B—C13Biv1.95 (4)
OB42—CB131.441 (15)C13B—C14B1.3900
CB13—OB531.457 (15)C13B—N2Biv1.73 (3)
CB13—CB231.524 (18)C13B—C12Biv1.95 (5)
CB23—OB231.376 (15)C14B—C10C0.93 (3)
CB23—CB331.537 (18)C14B—C9C1.35 (3)
CB33—OB331.425 (14)N2B—C13Biv1.73 (4)
CB33—CB431.500 (16)N2C—C12Civ1.43 (2)
CB43—OB431.419 (14)N2C—C12C1.431 (7)
CB43—CB531.524 (17)C7C—C8C1.68 (5)
CB53—OB531.424 (16)C8C—C9C1.522 (7)
CB53—CB631.56 (2)C9C—C10C1.3900
CB63—OB63a1.36 (3)C9C—C14C1.3900
CB63—OB63b1.41 (2)C10C—C11C1.3900
OB43—CB141.392 (14)C11C—C12C1.3900
CB14—OB541.392 (14)C12C—C13C1.3900
CB14—CB241.526 (17)C12C—C12Civ1.82 (4)
CB24—OB241.427 (15)C13C—C14C1.3900
CB24—CB341.472 (17)
OA51—CA11—OA47110.9 (10)CB25—CB35—CB45109.4 (10)
OA51—CA11—CA21111.6 (10)OB45—CB45—CB55109.5 (10)
OA47—CA11—CA21107.9 (9)OB45—CB45—CB35106.6 (9)
OA21—CA21—CA11110.2 (9)CB55—CB45—CB35110.6 (10)
OA21—CA21—CA31111.8 (9)OB55—CB55—CB65107.7 (10)
CA11—CA21—CA31110.6 (10)OB55—CB55—CB45110.3 (10)
OA31—CA31—CA41109.4 (9)CB65—CB55—CB45113.4 (11)
OA31—CA31—CA21110.7 (9)OB65—CB65—CB55111.4 (11)
CA41—CA31—CA21109.8 (9)CB16—OB45—CB45118.2 (9)
OA41—CA41—CA31109.4 (9)CB15—OB55—CB55114.4 (9)
OA41—CA41—CA51109.9 (9)OB45—CB16—O56B110.8 (9)
CA31—CA41—CA51108.7 (9)OB45—CB16—CB26109.4 (9)
OA51—CA51—CA41111.2 (11)O56B—CB16—CB26110.6 (10)
OA51—CA51—CA61103.8 (11)OB26—CB26—CB16111.0 (10)
CA41—CA51—CA61115.1 (11)OB26—CB26—CB36110.3 (10)
OA61a—CA61—OA61b139 (2)CB16—CB26—CB36110.7 (10)
OA61a—CA61—CA5195.5 (17)OB36—CB36—CB46110.1 (9)
OA61b—CA61—CA51106.0 (14)OB36—CB36—CB26111.0 (9)
CA12—OA41—CA41117.8 (9)CB46—CB36—CB26107.6 (9)
CA11—OA51—CA51114.2 (9)OB46—CB46—CB36108.8 (9)
OA41—CA12—OA52112.8 (10)OB46—CB46—CB56109.3 (9)
OA41—CA12—CA22107.4 (9)CB36—CB46—CB56110.9 (9)
OA52—CA12—CA22108.9 (10)O56B—CB56—CB66107.1 (10)
OA22—CA22—CA32115.1 (9)O56B—CB56—CB46109.9 (9)
OA22—CA22—CA12109.4 (9)CB66—CB56—CB46112.5 (11)
CA32—CA22—CA12108.0 (9)OB66—CB66—CB56111.2 (13)
OA32—CA32—CA22107.9 (9)CB46—OB46—CB17118.4 (8)
OA32—CA32—CA42108.1 (9)CB16—O56B—CB56114.0 (8)
CA22—CA32—CA42111.7 (10)OB57—CB17—OB46110.4 (9)
OA42—CA42—CA32109.4 (9)OB57—CB17—CB27110.5 (9)
OA42—CA42—CA52108.3 (9)OB46—CB17—CB27108.2 (9)
CA32—CA42—CA52109.9 (10)OB27—CB27—CB37111.3 (9)
OA52—CA52—CA62107.4 (10)OB27—CB27—CB17110.0 (9)
OA52—CA52—CA42109.5 (9)CB37—CB27—CB17110.4 (10)
CA62—CA52—CA42113.1 (11)OB37—CB37—CB27109.2 (9)
OA62—CA62—CA52113.0 (13)OB37—CB37—CB47110.0 (9)
CA13—OA42—CA42120.1 (8)CB27—CB37—CB47108.9 (9)
CA12—OA52—CA52114.9 (9)OB47—CB47—CB37108.2 (9)
OA42—CA13—OA53112.3 (9)OB47—CB47—CB57108.6 (9)
OA42—CA13—CA23107.3 (9)CB37—CB47—CB57109.3 (9)
OA53—CA13—CA23109.1 (9)OB57—CB57—CB47111.9 (9)
OA23—CA23—CA33112.1 (9)OB57—CB57—CB67106.9 (9)
OA23—CA23—CA13110.2 (9)CB47—CB57—CB67109.2 (10)
CA33—CA23—CA13108.3 (9)OB67a—CB67—OB67b100.6 (18)
OA33—CA33—CA43111.1 (9)OB67a—CB67—CB57112.0 (13)
OA33—CA33—CA23108.6 (9)OB67b—CB67—CB57110.3 (17)
CA43—CA33—CA23109.3 (9)CB11—OB47—CB47119.6 (9)
OA43—CA43—CA33107.2 (8)CB57—OB57—CB17114.1 (9)
OA43—CA43—CA53109.9 (8)O23B2—W21—O35B42 (6)
CA33—CA43—CA53112.5 (9)O23B2—O35B—W2122 (3)
OA53—CA53—CA63106.4 (9)O26B3—O26B1—O26B2160 (7)
OA53—CA53—CA43110.9 (9)O64B—W32—O61Ab140 (6)
CA63—CA53—CA43111.3 (10)W21—O23B2—O35B116 (8)
OA63—CA63—CA53113.9 (10)O26B1—O26B2—O26B2iv125 (5)
CA14—OA43—CA43117.6 (8)W33—W43—W45146 (8)
CA13—OA53—CA53114.4 (8)O26B1—O26B3—O35Biii149 (8)
OA54—CA14—OA43111.6 (9)O24A—O22A—O36A28 (6)
OA54—CA14—CA24109.9 (10)W32—O64B—O66B3113 (7)
OA43—CA14—CA24107.9 (9)C2A—C1A—C6A120.0
OA24—CA24—CA14109.9 (9)C2A—C1A—N1A119.9 (6)
OA24—CA24—CA34112.3 (9)C6A—C1A—N1A120.0 (6)
CA14—CA24—CA34110.4 (9)C3A—C2A—C1A120.0
OA34—CA34—CA44110.4 (9)C2A—C3A—C4A120.0
OA34—CA34—CA24109.5 (9)C5A—C4A—C3A120.0
CA44—CA34—CA24109.1 (9)C5A—C4A—C7A117 (2)
OA44—CA44—CA34108.8 (9)C3A—C4A—C7A123 (2)
OA44—CA44—CA54109.9 (9)C4A—C5A—C6A120.0
CA34—CA44—CA54110.5 (9)C5A—C6A—C1A120.0
OA54—CA54—CA64108.6 (10)C4A—C7A—C8A112 (3)
OA54—CA54—CA44109.5 (9)C9A—C8A—C7A106 (3)
CA64—CA54—CA44112.8 (11)C10A—C9A—C14A120.0
OA64a—CA64—OA64b103 (3)C10A—C9A—C8A119.8 (6)
OA64a—CA64—CA54112 (3)C14A—C9A—C8A119.8 (6)
OA64b—CA64—CA54110.4 (14)C11A—C10A—C9A120.0
CA44—OA44—CA15118.4 (8)C10A—C11A—C12A120.0
CA14—OA54—CA54114.9 (9)C11A—C12A—C13A120.0
OA55—CA15—OA44111.1 (8)C11A—C12A—N2A119.9 (6)
OA55—CA15—CA25110.9 (9)C13A—C12A—N2A119.7 (6)
OA44—CA15—CA25107.7 (9)C14A—C13A—C12A120.0
OA25—CA25—CA35111.9 (9)C13A—C14A—C9A120.0
OA25—CA25—CA15110.2 (9)C2B—C1B—C6B120.0
CA35—CA25—CA15111.3 (10)C2B—C1B—N1C120.0 (6)
OA35—CA35—CA25112.6 (9)C6B—C1B—N1C119.9 (6)
OA35—CA35—CA45109.2 (9)C3B—C2B—C1B120.0
CA25—CA35—CA45109.1 (9)C3B—C2B—N1B119.3 (6)
OA45—CA45—CA55109.3 (9)C1B—C2B—N1B120.7 (6)
OA45—CA45—CA35106.7 (9)C2B—C3B—C4B120.0
CA55—CA45—CA35111.7 (9)C7C—C4B—C5B105.2 (19)
OA55—CA55—CA65105.2 (10)C7C—C4B—C3B134.2 (19)
OA55—CA55—CA45111.6 (9)C5B—C4B—C3B120.0
CA65—CA55—CA45114.2 (10)C6B—C5B—C4B120.0
OA65—CA65—CA55113.1 (11)C6B—C5B—C7B120.8 (6)
CA16—OA45—CA45117.9 (9)C4B—C5B—C7B118.9 (6)
CA15—OA55—CA55114.3 (8)C5B—C6B—C1B120.0
OA56—CA16—OA45111.7 (9)C5B—C7B—C8B113 (3)
OA56—CA16—CA26109.6 (10)C9B—C8B—C7B127 (3)
OA45—CA16—CA26108.6 (9)C9B—C8B—C10C37.4 (13)
OA26—CA26—CA16110.6 (10)C7B—C8B—C10C124 (3)
OA26—CA26—CA36109.1 (9)C9B—C8B—C9C12.8 (13)
CA16—CA26—CA36110.8 (10)C7B—C8B—C9C115 (2)
OA36—CA36—CA26110.6 (9)C10C—C8B—C9C44.2 (11)
OA36—CA36—CA46108.1 (8)C9C—C9B—C10C113 (4)
CA26—CA36—CA46107.3 (9)C9C—C9B—C10B67 (3)
OA46—CA46—CA56109.6 (9)C10C—C9B—C10B151 (2)
OA46—CA46—CA36107.9 (8)C9C—C9B—C14B74 (3)
CA56—CA46—CA36109.7 (9)C10C—C9B—C14B41.8 (16)
OA56—CA56—CA46111.0 (9)C10B—C9B—C14B120.0
OA56—CA56—CA66105.9 (9)C9C—C9B—C14C75 (2)
CA46—CA56—CA66114.0 (10)C10C—C9B—C14C150 (3)
OA66—CA66—CA56108.6 (11)C10B—C9B—C14C8.3 (11)
CA17—OA46—CA46118.8 (8)C14B—C9B—C14C125.2 (16)
CA16—OA56—CA56112.6 (8)C9C—C9B—C8B131 (5)
OA57—CA17—OA46113.7 (9)C10C—C9B—C8B84 (2)
OA57—CA17—CA27110.7 (9)C10B—C9B—C8B119.0 (18)
OA46—CA17—CA27108.0 (9)C14B—C9B—C8B121.0 (18)
OA27—CA27—CA37112.6 (9)C14C—C9B—C8B114 (2)
OA27—CA27—CA17111.6 (9)C9C—C9B—C11C147 (4)
CA37—CA27—CA17106.6 (9)C10C—C9B—C11C45.4 (11)
OA37—CA37—CA47112.1 (9)C10B—C9B—C11C118.4 (13)
OA37—CA37—CA27108.4 (9)C14B—C9B—C11C76.2 (11)
CA47—CA37—CA27109.2 (9)C14C—C9B—C11C111.9 (18)
OA47—CA47—CA37107.4 (8)C8B—C9B—C11C77.7 (18)
OA47—CA47—CA57107.9 (8)C9C—C9B—C8C23 (3)
CA37—CA47—CA57113.3 (9)C10C—C9B—C8C104.4 (19)
OA57—CA57—CA47110.2 (9)C10B—C9B—C8C84.6 (11)
OA57—CA57—CA67106.2 (9)C14B—C9B—C8C73.8 (12)
CA47—CA57—CA67114.0 (10)C14C—C9B—C8C92.5 (13)
OA67—CA67—CA57112.2 (10)C8B—C9B—C8C111 (2)
CA11—OA47—CA47120.1 (8)C11C—C9B—C8C148.8 (15)
CA17—OA57—CA57113.6 (8)C9C—C10B—C9B24.0 (12)
OB51—CB11—OB47110.0 (9)C9C—C10B—C11B104.3 (14)
OB51—CB11—CB21112.3 (10)C9B—C10B—C11B120.0
OB47—CB11—CB21108.1 (9)C9C—C10B—C13C114.5 (16)
OB21—CB21—CB11111.9 (10)C9B—C10B—C13C91.6 (12)
OB21—CB21—CB31111.4 (10)C11B—C10B—C13C105.3 (16)
CB11—CB21—CB31110.4 (10)C10B—C11B—C12B120.0
OB31—CB31—CB21112.1 (9)C10B—C11B—C14C6.8 (12)
OB31—CB31—CB41107.3 (9)C12B—C11B—C14C123.0 (10)
CB21—CB31—CB41108.2 (9)C13B—C12B—C11B120.0
OB41—CB41—CB31108.1 (9)C13B—C12B—N2B120.3 (6)
OB41—CB41—CB51109.6 (9)C11B—C12B—N2B119.7 (6)
CB31—CB41—CB51111.1 (9)C13B—C12B—C13Biv90.0 (19)
OB51—CB51—CB61107.7 (10)C11B—C12B—C13Biv118.6 (13)
OB51—CB51—CB41111.2 (9)N2B—C12B—C13Biv59 (2)
CB61—CB51—CB41114.3 (10)C14B—C13B—C12B120.0
OB61—CB61—CB51110.0 (10)C14B—C13B—N2Biv132.4 (17)
CB12—OB41—CB41119.3 (8)C12B—C13B—N2Biv107.1 (17)
CB11—OB51—CB51116.5 (9)C14B—C13B—C12Biv125.1 (10)
OB41—CB12—OB52112.1 (9)C12B—C13B—C12Biv89.3 (19)
OB41—CB12—CB22109.5 (9)N2Biv—C13B—C12Biv45.3 (13)
OB52—CB12—CB22110.4 (10)C10C—C14B—C9C72.6 (19)
OB22—CB22—CB12112.3 (10)C10C—C14B—C13B154 (2)
OB22—CB22—CB32111.1 (9)C9C—C14B—C13B103.5 (13)
CB12—CB22—CB32110.6 (10)C10C—C14B—C9B50.0 (16)
OB32—CB32—CB42110.5 (10)C9C—C14B—C9B23.8 (11)
OB32—CB32—CB22111.4 (10)C13B—C14B—C9B120.0
CB42—CB32—CB22109.2 (10)C12B—N2B—C13Biv75 (2)
OB42—CB42—CB32108.1 (9)C12Civ—N2C—C12C79 (3)
OB42—CB42—CB52107.5 (9)C4B—C7C—C8C105 (3)
CB32—CB42—CB52111.9 (10)C9C—C8C—C7C113 (2)
OB52—CB52—CB62105.9 (9)C9C—C8C—C9B8.2 (11)
OB52—CB52—CB42108.4 (9)C7C—C8C—C9B105 (2)
CB62—CB52—CB42115.0 (10)C9B—C9C—C10B89 (3)
OB62—CB62—CB52112.0 (11)C9B—C9C—C14B82 (3)
CB42—OB42—CB13117.9 (9)C10B—C9C—C14B133 (3)
CB12—OB52—CB52112.4 (8)C9B—C9C—C10C45 (3)
OB42—CB13—OB53107.5 (9)C10B—C9C—C10C126.5 (11)
OB42—CB13—CB23109.2 (10)C14B—C9C—C10C39.5 (12)
OB53—CB13—CB23110.9 (10)C9B—C9C—C14C82 (3)
OB23—CB23—CB13110.9 (11)C10B—C9C—C14C7.5 (12)
OB23—CB23—CB33113.1 (11)C14B—C9C—C14C131.6 (17)
CB13—CB23—CB33108.8 (10)C10C—C9C—C14C120.0
OB33—CB33—CB43109.3 (10)C9B—C9C—C8C149 (4)
OB33—CB33—CB23107.6 (9)C10B—C9C—C8C113.9 (13)
CB43—CB33—CB23110.4 (10)C14B—C9C—C8C94.7 (16)
OB43—CB43—CB33108.6 (9)C10C—C9C—C8C119.4 (6)
OB43—CB43—CB53110.5 (10)C14C—C9C—C8C120.6 (6)
CB33—CB43—CB53109.2 (10)C9B—C9C—C8B36 (4)
OB53—CB53—CB43112.0 (10)C10B—C9C—C8B100.5 (19)
OB53—CB53—CB63104.0 (11)C14B—C9C—C8B99.2 (17)
CB43—CB53—CB63110.1 (11)C10C—C9C—C8B61.1 (15)
OB63a—CB63—OB63b116.5 (18)C14C—C9C—C8B94.0 (15)
OB63a—CB63—CB53109.3 (15)C8C—C9C—C8B116 (2)
OB63b—CB63—CB53112.1 (15)C14B—C10C—C9B88.1 (19)
CB14—OB43—CB43119.6 (9)C14B—C10C—C11C126 (3)
CB53—OB53—CB13114.5 (9)C9B—C10C—C11C101.6 (16)
OB54—CB14—OB43112.5 (9)C14B—C10C—C9C67.9 (19)
OB54—CB14—CB24108.4 (10)C9B—C10C—C9C22.0 (14)
OB43—CB14—CB24108.2 (10)C11C—C10C—C9C120.0
OB24—CB24—CB34112.6 (10)C14B—C10C—C8B139 (3)
OB24—CB24—CB14109.4 (10)C9B—C10C—C8B58.9 (18)
CB34—CB24—CB14110.4 (10)C11C—C10C—C8B86.7 (16)
OB34—CB34—CB24110.1 (9)C9C—C10C—C8B74.7 (17)
OB34—CB34—CB44110.7 (9)C10C—C11C—C12C120.0
CB24—CB34—CB44109.7 (10)C10C—C11C—C9B33.1 (8)
OB44—CB44—CB34109.5 (9)C12C—C11C—C9B87.6 (8)
OB44—CB44—CB54108.8 (9)C13C—C12C—C11C120.0
CB34—CB44—CB54111.7 (10)C13C—C12C—N2C122.0 (6)
OB54—CB54—CB44110.7 (10)C11C—C12C—N2C118.0 (6)
OB54—CB54—CB64106.0 (10)C13C—C12C—C12Civ112.6 (17)
CB44—CB54—CB64115.1 (10)C11C—C12C—C12Civ102.9 (17)
OB64—CB64—CB54112.0 (12)N2C—C12C—C12Civ50.5 (18)
CB15—OB44—CB44120.1 (8)C14C—C13C—C12C120.0
CB14—OB54—CB54114.4 (8)C14C—C13C—C10B3.2 (15)
OB44—CB15—OB55111.7 (9)C12C—C13C—C10B118.7 (9)
OB44—CB15—CB25107.2 (9)C13C—C14C—C9C120.0
OB55—CB15—CB25110.8 (9)C13C—C14C—C9B98.6 (12)
OB25—CB25—CB35113.1 (10)C9C—C14C—C9B23.2 (11)
OB25—CB25—CB15109.4 (9)C13C—C14C—C11B109.4 (15)
CB35—CB25—CB15109.7 (10)C9C—C14C—C11B93.2 (13)
OB35—CB35—CB25108.3 (10)C9B—C14C—C11B110 (2)
OB35—CB35—CB45109.0 (9)
Symmetry codes: (i) x+1/2, y1/2, z; (ii) x+1, y, z; (iii) x1/2, y+1/2, z; (iv) x, y, z+1.
(BNZ) top
Crystal data top
C108H112N4O94.72F(000) = 3092
Mr = 2981.62Dx = 1.325 Mg m3
Monoclinic, P21Cu Kα radiation, λ = 1.54180 Å
a = 15.394 (7) ÅCell parameters from 30 reflections
b = 31.995 (12) Åθ = 10.0–20.3°
c = 15.621 (7) ŵ = 1.05 mm1
β = 103.738 (15)°T = 293 K
V = 7473 (5) Å3Prism, colourless
Z = 20.4 × 0.4 × 0.4 mm
Data collection top
SYNTEX P21
diffractometer
Rint = 0.038
Radiation source: rotating anodeθmax = 55.0°, θmin = 2.8°
Graphite monochromatorh = 015
θ/2θ scansk = 032
9299 measured reflectionsl = 1616
9160 independent reflections3 standard reflections every 97 reflections
6482 reflections with I > 2σ(I)
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.087Calculated w = 1/[σ2(Fo2) + (0.1439P)2 + 15.5108P] P = (Fo2 + 2Fc2)/3
wR(F2) = 0.259(Δ/σ)max = 0.016
S = 1.02Δρmax = 0.41 e Å3
9160 reflectionsΔρmin = 0.33 e Å3
1111 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
15 restraintsAbsolute structure parameter: 0.5 (4)
Primary atom site location: isomorphous replacement
Crystal data top
C108H112N4O94.72V = 7473 (5) Å3
Mr = 2981.62Z = 2
Monoclinic, P21Cu Kα radiation
a = 15.394 (7) ŵ = 1.05 mm1
b = 31.995 (12) ÅT = 293 K
c = 15.621 (7) Å0.4 × 0.4 × 0.4 mm
β = 103.738 (15)°
Data collection top
SYNTEX P21
diffractometer
Rint = 0.038
9299 measured reflectionsθmax = 55.0°
9160 independent reflections3 standard reflections every 97 reflections
6482 reflections with I > 2σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.087H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.259Δρmax = 0.41 e Å3
S = 1.02Δρmin = 0.33 e Å3
9160 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1111 parametersAbsolute 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
xyzUiso*/UeqOcc. (<1)
CA110.0392 (9)0.5819 (4)0.4112 (9)0.066 (4)*
HA110.01850.58870.47390.085*
CA210.0895 (9)0.5414 (4)0.4008 (8)0.062 (3)*
HA210.14150.54490.42610.080*
CA310.1230 (9)0.5302 (4)0.3055 (8)0.056 (3)*
HA310.07150.52630.27940.073*
CA410.1784 (8)0.5648 (4)0.2594 (8)0.050 (3)*
HA410.23310.56640.28080.066*
CA510.1320 (9)0.6058 (4)0.2742 (9)0.064 (4)*
HA510.08120.60510.24640.083*
CA610.1914 (11)0.6427 (5)0.2365 (10)0.078 (4)*
HA610.15890.66840.25450.102*
HC610.20510.64130.17270.102*
OA210.0334 (7)0.5098 (3)0.4502 (6)0.074 (3)*
OA310.1717 (7)0.4919 (3)0.2982 (6)0.075 (3)*
OA410.2024 (5)0.5561 (3)0.1670 (5)0.055 (2)*
OA510.0983 (6)0.6140 (3)0.3674 (6)0.063 (2)*
OA610.2726 (9)0.6435 (4)0.2646 (9)0.118 (4)
CA120.2946 (8)0.5560 (4)0.1222 (8)0.049 (3)*
HA120.33110.55900.16530.064*
CA220.3149 (9)0.5142 (4)0.0757 (8)0.055 (3)*
HA220.37810.51350.04440.071*
CA320.2582 (9)0.5093 (4)0.0100 (8)0.056 (3)*
HA320.19460.50890.04000.073*
CA420.2790 (9)0.5460 (4)0.0540 (8)0.055 (3)*
HA420.34130.54410.08750.072*
CA520.2652 (9)0.5873 (4)0.0064 (8)0.060 (3)*
HA520.20130.59060.02070.078*
CA620.2955 (10)0.6244 (5)0.0651 (10)0.075 (4)*
OA220.2980 (6)0.4811 (3)0.1384 (6)0.065 (2)*
OA320.2823 (6)0.4717 (3)0.0398 (6)0.072 (3)*
OA420.2213 (6)0.5423 (3)0.1135 (5)0.058 (2)*
OA520.3132 (6)0.5888 (3)0.0619 (5)0.059 (2)*
OA62a0.3881 (8)0.6216 (4)0.1125 (7)0.082 (5)*0.89 (3)
OA62b0.280 (9)0.654 (4)0.017 (8)0.11 (5)*0.11 (3)
CA130.2586 (10)0.5452 (4)0.2045 (9)0.065 (4)*
HA130.32380.54680.21430.084*
CA230.2349 (9)0.5065 (4)0.2493 (9)0.064 (4)*
HA230.26430.50780.31220.084*
CA330.1334 (9)0.5054 (4)0.2386 (9)0.062 (3)*
HA330.10260.50310.17620.080*
CA430.1061 (8)0.5450 (4)0.2780 (8)0.054 (3)*
HA430.13470.54600.34110.071*
CA530.1334 (9)0.5841 (4)0.2324 (9)0.060 (3)*
HA530.10240.58350.16990.078*
CA630.1140 (11)0.6248 (5)0.2713 (10)0.081 (4)*
HA630.13380.64770.23990.105*
HC630.05000.62770.26470.105*
OA230.2638 (7)0.4701 (3)0.2121 (6)0.076 (3)*
OA330.1136 (7)0.4699 (3)0.2873 (6)0.078 (3)*
OA430.0092 (6)0.5453 (3)0.2657 (5)0.060 (2)*
OA530.2278 (6)0.5820 (3)0.2396 (6)0.067 (2)*
OA630.1578 (9)0.6272 (4)0.3617 (9)0.121 (5)
CA140.0258 (8)0.5483 (4)0.3395 (8)0.055 (3)*
HA140.02270.54570.39280.071*
CA240.0920 (8)0.5122 (4)0.3359 (8)0.050 (3)*
HA240.11830.51420.38700.065*
CA340.1660 (8)0.5173 (4)0.2523 (8)0.050 (3)*
HA340.14040.51160.20170.065*
CA440.2109 (7)0.5585 (4)0.2518 (7)0.046 (3)*
HA440.24340.55940.29870.059*
CA540.1427 (8)0.5945 (4)0.2641 (8)0.053 (3)*
HA540.11910.59710.21130.069*
CA640.1834 (10)0.6362 (5)0.2833 (9)0.068 (4)*
OA240.0479 (6)0.4732 (3)0.3385 (5)0.060 (2)*
OA340.2294 (6)0.4837 (3)0.2524 (6)0.072 (3)*
OA440.2714 (5)0.5641 (3)0.1686 (5)0.053 (2)*
OA540.0696 (6)0.5869 (3)0.3408 (5)0.061 (2)*
OA64a0.2205 (8)0.6357 (4)0.3538 (8)0.090 (4)*0.91 (2)
OA64b0.125 (4)0.660 (2)0.281 (4)0.02 (3)*0.09 (2)
CA150.3628 (8)0.5732 (4)0.1638 (8)0.056 (3)*
HA150.37220.57270.22370.073*
CA250.4198 (9)0.5400 (4)0.1108 (8)0.054 (3)*
HA250.48250.54630.10890.071*
CA350.4073 (9)0.5414 (4)0.0191 (8)0.055 (3)*
HA350.34470.53560.01940.071*
CA450.4336 (8)0.5843 (4)0.0201 (7)0.046 (3)*
HA450.49750.58900.02490.060*
CA550.3800 (10)0.6174 (4)0.0378 (8)0.063 (3)*
HA550.31730.61530.03480.082*
CA650.4137 (11)0.6610 (5)0.0111 (10)0.075 (4)*
HA650.37620.68120.04920.098*
HC650.40940.66630.04880.098*
OA250.3992 (7)0.4999 (3)0.1502 (6)0.072 (3)*
OA350.4650 (6)0.5106 (3)0.0351 (6)0.067 (2)*
OA450.4159 (5)0.5852 (3)0.1059 (5)0.053 (2)*
OA550.3855 (6)0.6134 (3)0.1278 (5)0.058 (2)*
OA650.5048 (8)0.6665 (3)0.0167 (8)0.090 (3)
CA160.4824 (8)0.6012 (4)0.1777 (7)0.049 (3)*
HA160.53670.60720.15750.063*
CA260.5027 (9)0.5680 (4)0.2471 (8)0.056 (3)*
HA260.55120.57840.29480.073*
CA360.4238 (9)0.5598 (4)0.2851 (9)0.061 (3)*
HA360.37660.54700.23840.079*
CA460.3919 (9)0.6010 (4)0.3180 (8)0.059 (3)*
HA460.43710.61140.36870.076*
CA560.3755 (8)0.6331 (4)0.2451 (8)0.055 (3)*
HA560.32560.62370.19760.071*
CA660.3546 (11)0.6756 (5)0.2735 (10)0.076 (4)*
HA660.30680.67340.30410.099*
HC660.40690.68660.31460.099*
OA260.5329 (6)0.5308 (3)0.2152 (6)0.065 (2)*
OA360.4451 (6)0.5309 (3)0.3567 (6)0.071 (3)*
OA460.3105 (6)0.5929 (3)0.3436 (5)0.061 (2)*
OA560.4534 (6)0.6378 (3)0.2106 (5)0.059 (2)*
OA660.3282 (8)0.7039 (3)0.2018 (9)0.094 (3)
CA170.3061 (9)0.6037 (4)0.4308 (9)0.062 (3)*
HA170.36570.61230.46410.080*
CA270.2779 (9)0.5656 (4)0.4731 (9)0.059 (3)*
HA270.27630.57310.53350.076*
CA370.1845 (9)0.5530 (4)0.4254 (9)0.065 (4)*
HA370.18390.54530.36450.085*
CA470.1224 (9)0.5889 (4)0.4253 (9)0.061 (3)*
HA470.11800.59460.48580.079*
CA570.1544 (9)0.6285 (4)0.3865 (9)0.058 (3)*
HA570.14990.62440.32340.075*
CA670.1007 (11)0.6665 (5)0.3998 (11)0.083 (4)*
OA270.3398 (7)0.5332 (3)0.4778 (6)0.078 (3)*
OA370.1547 (6)0.5180 (3)0.4696 (6)0.073 (3)*
OA470.0363 (6)0.5778 (3)0.3728 (5)0.061 (2)*
OA570.2455 (6)0.6370 (3)0.4305 (6)0.071 (2)*
OA67a0.0999 (12)0.6710 (6)0.4898 (11)0.104 (7)*0.75 (3)
OA67b0.119 (3)0.7022 (14)0.353 (3)0.088 (18)*0.25 (3)
CB110.0916 (9)0.3607 (4)0.5013 (9)0.064 (4)*
HB110.04620.35690.53520.083*
CB210.1377 (9)0.4009 (4)0.5257 (9)0.060 (3)*
HB210.16610.40060.58890.078*
CB310.2074 (8)0.4076 (4)0.4760 (8)0.057 (3)*
HB310.17700.41090.40900.074*
CB410.2730 (9)0.3712 (4)0.4936 (9)0.064 (3)*
HB410.30760.37210.55490.083*
CB510.2248 (9)0.3301 (5)0.4757 (9)0.065 (4)*
HB510.19850.32820.41220.084*
CB610.2849 (13)0.2931 (6)0.5026 (12)0.094 (5)*
OB210.0722 (6)0.4347 (3)0.5078 (6)0.069 (2)*
OB310.2560 (6)0.4459 (3)0.5006 (6)0.071 (3)*
OB410.3321 (6)0.3758 (3)0.4352 (6)0.063 (2)*
OB510.1545 (6)0.3272 (3)0.5205 (6)0.071 (3)*
OB61a0.3152 (11)0.2907 (5)0.5927 (11)0.120 (7)*0.87 (3)
OB61b0.241 (5)0.257 (3)0.493 (5)0.09 (3)*0.13 (3)
CB120.4249 (9)0.3739 (4)0.4708 (9)0.061 (3)*
HB120.43650.37380.53530.079*
CB220.4670 (10)0.4126 (4)0.4413 (9)0.066 (4)*
HB220.53140.41200.46800.085*
CB320.4530 (8)0.4126 (4)0.3412 (8)0.052 (3)*
HB320.38890.41380.31340.068*
CB420.4914 (9)0.3732 (4)0.3153 (8)0.053 (3)*
HB420.55610.37300.34020.068*
CB520.4505 (10)0.3355 (4)0.3491 (9)0.066 (4)*
HB520.38620.33500.32190.086*
CB620.4911 (12)0.2949 (5)0.3288 (11)0.083 (5)*
OB220.4302 (7)0.4503 (3)0.4696 (6)0.074 (3)*
OB320.4970 (6)0.4480 (3)0.3144 (6)0.071 (3)*
OB420.4746 (5)0.3714 (3)0.2222 (5)0.056 (2)*
OB520.4632 (6)0.3384 (3)0.4433 (6)0.067 (2)*
OB62a0.5857 (10)0.2951 (5)0.3671 (10)0.113 (5)*0.92 (2)
OB62b0.461 (5)0.262 (2)0.359 (4)0.02 (3)*0.08 (2)
CB130.5487 (9)0.3675 (4)0.1814 (8)0.054 (3)*
HB130.60450.37120.22650.070*
CB230.5414 (7)0.4015 (4)0.1134 (7)0.044 (3)*
HB230.59130.39860.08480.057*
CB330.4561 (8)0.3970 (4)0.0454 (8)0.052 (3)*
HB330.40560.39920.07340.068*
CB430.4556 (8)0.3539 (4)0.0035 (7)0.047 (3)*
HB430.50200.35250.02980.062*
CB530.4705 (8)0.3196 (4)0.0729 (8)0.052 (3)*
HB530.41820.31780.09830.068*
CB630.4877 (9)0.2776 (4)0.0369 (9)0.062 (3)*
HB630.50160.25760.08490.080*
HD630.43370.26820.00430.080*
OB230.5469 (6)0.4419 (3)0.1544 (5)0.061 (2)*
OB330.4487 (6)0.4286 (3)0.0203 (6)0.073 (3)*
OB430.3692 (5)0.3482 (3)0.0550 (5)0.055 (2)*
OB530.5494 (5)0.3279 (3)0.1421 (5)0.056 (2)*
OB630.5584 (7)0.2782 (3)0.0062 (7)0.075 (3)
CB140.3630 (9)0.3351 (4)0.1429 (8)0.054 (3)*
HB140.42350.33250.15220.071*
CB240.3134 (8)0.3679 (4)0.2041 (8)0.052 (3)*
HB240.31340.35950.26440.068*
CB340.2174 (8)0.3702 (4)0.1973 (8)0.049 (3)*
HB340.20660.37760.14100.063*
CB440.1748 (8)0.3271 (4)0.2146 (8)0.053 (3)*
HB440.17390.31860.27510.069*
CB540.2294 (10)0.2962 (5)0.1514 (10)0.068 (4)*
HB540.22830.30480.09150.089*
CB640.1974 (12)0.2514 (5)0.1636 (11)0.088 (5)*
HB640.13300.25090.17130.114*
HD640.21060.24040.21690.114*
OB240.3568 (6)0.4072 (3)0.1881 (6)0.068 (2)*
OB340.1681 (6)0.3997 (3)0.2588 (6)0.066 (2)*
OB440.0859 (6)0.3299 (3)0.2050 (5)0.059 (2)*
OB540.3206 (6)0.2960 (3)0.1578 (6)0.065 (2)*
OB640.2373 (8)0.2246 (3)0.0913 (9)0.104 (4)
C15B0.0148 (9)0.3149 (4)0.2745 (8)0.058 (3)*
HB150.03780.30940.32660.075*
CB250.0540 (9)0.3491 (4)0.2953 (9)0.063 (3)*
HB250.10270.33930.34360.081*
CB350.0920 (9)0.3569 (4)0.2167 (8)0.058 (3)*
HB350.03570.36580.16220.076*
CB450.1275 (9)0.3180 (4)0.1882 (9)0.060 (3)*
HB450.18030.30940.23330.078*
CB550.0589 (10)0.2829 (5)0.1746 (9)0.065 (4)*
HB550.01020.28960.12360.084*
CB650.0963 (11)0.2402 (5)0.1604 (10)0.076 (4)*
HB650.05090.21910.15930.099*
HD650.11200.23980.10380.099*
OB250.0168 (6)0.3858 (3)0.3248 (6)0.072 (3)*
OB350.1607 (7)0.3884 (3)0.2357 (6)0.076 (3)*
OB450.1530 (6)0.3250 (3)0.1080 (6)0.065 (2)*
OB550.0227 (6)0.2791 (3)0.2511 (6)0.073 (3)*
OB650.1726 (8)0.2306 (4)0.2274 (10)0.111 (4)
CB160.2412 (9)0.3148 (4)0.0999 (9)0.060 (3)*
HB160.27880.30760.15800.078*
CB260.2776 (9)0.3535 (4)0.0657 (8)0.060 (3)*
HB260.33810.34730.05920.078*
CB360.2214 (9)0.3650 (4)0.0226 (8)0.057 (3)*
HB360.16020.37130.01880.074*
CB460.2223 (9)0.3279 (4)0.0837 (8)0.063 (3)*
HB460.28330.32350.09050.082*
CB560.1901 (10)0.2887 (4)0.0449 (9)0.065 (4)*
HB560.12430.29030.04940.085*
CB660.2015 (11)0.2495 (5)0.0992 (11)0.084 (4)*
HB660.18780.22470.06930.110*
HD660.15980.25090.15650.110*
OB260.2835 (7)0.3870 (3)0.1276 (6)0.079 (3)*
OB360.2600 (6)0.4001 (3)0.0586 (6)0.068 (2)*
OB460.1644 (6)0.3379 (3)0.1681 (6)0.062 (2)*
OB560.2393 (6)0.2815 (3)0.0422 (6)0.068 (2)*
OB660.2908 (7)0.2466 (3)0.1107 (7)0.085 (3)
CB170.1979 (9)0.3308 (4)0.2427 (8)0.062 (3)*
HB170.26060.32200.22470.080*
CB270.1903 (9)0.3715 (4)0.2954 (8)0.058 (3)*
HB270.21590.36660.34630.075*
CB370.0924 (9)0.3834 (4)0.3302 (8)0.059 (3)*
HB370.06630.38920.27990.076*
CB470.0427 (9)0.3485 (4)0.3818 (8)0.057 (3)*
HB470.06620.34370.43410.074*
CB570.0516 (10)0.3087 (5)0.3282 (10)0.070 (4)*
HB570.02550.31310.27750.091*
CB670.0059 (13)0.2739 (6)0.3807 (12)0.093 (5)*
HB670.01520.24870.34550.121*
HD670.05790.27950.39710.121*
OB270.2413 (6)0.4027 (3)0.2437 (6)0.069 (2)*
OB370.0883 (6)0.4210 (3)0.3818 (6)0.071 (3)*
OB470.0492 (6)0.3604 (3)0.4092 (5)0.062 (2)*
OB570.1457 (7)0.2990 (3)0.2970 (6)0.072 (3)*
OB670.0371 (12)0.2676 (5)0.4578 (13)0.158 (7)
C4A0.0577 (13)0.6024 (6)0.0366 (12)0.096 (5)*
C1A0.0432 (17)0.6728 (8)0.0047 (16)0.125 (7)*
C5A0.0011 (15)0.6142 (7)0.0834 (15)0.117 (6)*
H5A0.00340.59880.13260.140*
C9A0.2003 (18)0.5126 (9)0.1608 (18)0.143 (8)*
H9A0.22000.50300.21840.172*
C3A0.0706 (16)0.6273 (7)0.0312 (15)0.126 (7)*
H3A0.11310.62010.06210.151*
C7A0.1111 (16)0.5654 (7)0.0572 (15)0.120 (7)*
C2A0.0159 (16)0.6661 (8)0.0547 (15)0.124 (7)*
H2A0.02200.68410.09970.148*
C6A0.0520 (17)0.6496 (8)0.0597 (16)0.129 (7)*
H6A0.09450.65640.09090.155*
C8A0.149 (2)0.5509 (10)0.136 (2)0.166 (10)*
H8A0.14120.56740.18310.199*
N1A0.0911 (18)0.7115 (8)0.0250 (17)0.180 (9)*
HN1A0.12690.71970.00630.216*
HN3A0.08400.72650.06860.216*
C10A0.215 (2)0.5061 (10)0.094 (2)0.149 (9)*
N2A0.260 (2)0.5476 (12)0.114 (2)0.247 (15)*
HN2A0.27370.55670.16780.321*
HN4A0.27290.56240.07300.321*
C11A0.1800 (19)0.5038 (10)0.0067 (19)0.149 (9)*
H11A0.18860.48710.03930.179*
C12A0.1322 (19)0.5394 (10)0.007 (2)0.156 (10)*
H12A0.11090.54760.06500.187*
C1B0.1764 (18)0.3105 (9)0.1606 (17)0.142 (8)*
C7B0.1266 (19)0.3453 (11)0.134 (2)0.164 (11)*
C3B0.2812 (17)0.2558 (7)0.1511 (18)0.159 (10)*
H3B0.32140.24530.12060.191*
C2B0.2392 (17)0.2915 (9)0.1179 (19)0.156 (10)*
H2B0.25100.30360.06770.188*
C5B0.172 (2)0.2847 (10)0.230 (2)0.170 (11)*
H5B0.12990.29390.26000.203*
C4B0.274 (2)0.2362 (8)0.212 (2)0.194 (13)*
C6B0.2109 (18)0.2507 (9)0.262 (2)0.170 (11)*
H6B0.20030.23720.31160.205*
N1B0.3197 (19)0.1984 (8)0.2519 (18)0.228 (13)*
HN1B0.35930.18670.22910.274*
HN3B0.30680.18770.29780.274*
C9B0.059 (2)0.4161 (12)0.172 (3)0.232 (17)*
H9B0.05390.43550.21480.278*
C10B0.021 (3)0.4220 (11)0.085 (3)0.241 (19)*
C11B0.041 (2)0.3973 (11)0.033 (3)0.225 (17)*
H11B0.02330.40360.02690.271*
C8B0.111 (2)0.3747 (14)0.194 (3)0.224 (16)*
H8B0.13420.36890.25300.269*
C12B0.091 (3)0.3581 (16)0.058 (4)0.25 (2)*
H12B0.09750.34090.01170.303*
N2B0.021 (3)0.4631 (11)0.061 (3)0.34 (2)*
HN2B0.03370.47140.00750.414*
HN4B0.03300.47880.10180.414*
O65A20.6115 (8)0.1933 (4)0.1398 (9)0.076 (3)0.86
O63B0.4742 (8)0.2459 (4)0.1724 (8)0.093 (3)0.97
O61Bb30.127 (5)0.246 (2)0.403 (5)0.14 (2)*0.27
O66B0.3274 (11)0.2415 (5)0.7266 (12)0.132 (5)0.97
O61B0.5098 (12)0.3038 (6)0.3120 (12)0.152 (6)
O24B0.6131 (13)0.4432 (7)0.3359 (10)0.165 (8)0.97
O63A10.937 (2)0.1724 (7)0.5417 (16)0.177 (11)0.80
O64A0.3955 (12)0.1537 (8)0.6519 (13)0.182 (9)0.96
W100.465 (4)0.3849 (12)0.281 (3)0.23 (2)0.61
O32B0.321 (3)0.454 (2)0.645 (3)0.160 (17)*0.42
O25B0.150 (3)0.4036 (18)0.464 (2)0.186 (17)0.57
O67Aa10.2019 (18)0.2371 (12)0.5508 (19)0.199 (13)0.84
O62A0.5376 (13)0.1022 (7)0.7153 (13)0.143 (7)0.81
O65A30.4815 (18)0.1949 (8)0.7964 (16)0.142 (8)0.67
O67Ab0.2521 (19)0.2595 (10)0.415 (2)0.222 (14)0.83
O27A20.437 (2)0.0321 (8)0.6464 (16)0.179 (11)0.74
O62Ba10.287 (4)0.3339 (19)0.500 (3)0.190 (18)*0.46
O21A0.163 (3)0.4765 (16)0.4742 (17)0.189 (17)0.58
O23A20.423 (2)0.4579 (15)0.359 (3)0.213 (18)0.61
O35B10.322 (3)0.3867 (18)0.360 (3)0.165 (17)*0.42
O63A40.651 (3)0.1103 (18)0.585 (3)0.191 (17)0.52
O61Bb10.203 (7)0.224 (3)0.376 (6)0.25 (4)*0.34
O62Bb20.405 (4)0.2055 (16)0.516 (3)0.161 (17)*0.39
O26A20.335 (3)0.4943 (15)0.659 (2)0.099 (11)*0.33
O22B10.426 (4)0.485 (2)0.427 (5)0.134 (19)*0.29
O61Bb40.606 (5)0.198 (2)0.507 (5)0.18 (2)*0.34
O22B20.417 (4)0.511 (2)0.476 (4)0.136 (16)*0.32
O33B0.552 (3)0.4443 (15)0.130 (3)0.069 (14)*0.25
O62Bb30.434 (3)0.2696 (13)0.444 (3)0.131 (12)*0.39
W310.258 (5)0.498 (2)0.485 (4)0.15 (2)*0.27
O61Bb20.739 (5)0.191 (2)0.410 (4)0.17 (2)*0.33
O63A30.653 (7)0.145 (3)0.612 (7)0.20 (4)*0.26
O25A10.5498 (13)0.4649 (8)0.1685 (18)0.090 (7)0.52
O67B10.057 (3)0.2373 (16)0.386 (3)0.148 (15)*0.39
O23A10.337 (4)0.4210 (19)0.364 (4)0.118 (15)*0.28
O63A20.711 (6)0.078 (3)0.518 (5)0.16 (3)*0.23
O62Bb10.467 (5)0.192 (2)0.517 (4)0.18 (2)*0.36
O62Ba20.379 (5)0.312 (2)0.427 (5)0.16 (2)*0.26
O65A10.576 (12)0.175 (6)0.130 (12)0.33 (8)*0.27
O37B0.147 (7)0.433 (4)0.462 (7)0.15 (4)*0.25
O27B0.312 (3)0.4307 (17)0.619 (3)0.094 (13)*0.27
O27A10.647 (4)0.5022 (19)0.365 (4)0.107 (17)*0.22
W480.579 (8)0.168 (4)0.453 (8)0.21 (4)*0.22
W490.297 (7)0.426 (3)0.541 (7)0.13 (3)*0.16
O67B20.099 (5)0.222 (3)0.428 (5)0.14 (2)*0.24
O26B0.458 (3)0.3759 (14)0.224 (3)0.077 (11)*0.27
W530.553 (10)0.098 (4)0.551 (9)0.18 (5)*0.16
O61A20.749 (6)0.161 (3)0.446 (6)0.18 (3)*0.26
O25A20.525 (5)0.004 (3)0.728 (5)0.13 (2)*0.19
O36A0.397 (5)0.542 (3)0.505 (5)0.23 (3)*0.39
O35B20.301 (4)0.399 (2)0.402 (4)0.141 (19)*0.30
O26A10.336 (5)0.522 (3)0.634 (5)0.12 (2)*0.22
O61A10.702 (9)0.123 (4)0.408 (9)0.22 (5)*0.21
W600.296 (6)0.368 (3)0.502 (6)0.22 (3)*0.31
O67Aa20.215 (4)0.2259 (19)0.601 (4)0.132 (19)*0.34
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
OA610.111 (10)0.105 (10)0.132 (10)0.055 (8)0.020 (8)0.016 (8)
OA630.109 (9)0.116 (10)0.129 (10)0.001 (8)0.008 (8)0.065 (9)
OA650.098 (8)0.047 (6)0.124 (9)0.020 (5)0.026 (7)0.009 (6)
OA660.090 (7)0.057 (6)0.138 (9)0.018 (6)0.033 (7)0.032 (6)
OB630.081 (7)0.049 (5)0.091 (7)0.009 (5)0.014 (6)0.007 (5)
OB640.100 (8)0.061 (7)0.144 (10)0.003 (6)0.017 (8)0.035 (7)
OB650.098 (9)0.070 (7)0.177 (13)0.030 (7)0.056 (9)0.030 (8)
OB660.091 (7)0.048 (6)0.111 (8)0.019 (5)0.016 (6)0.009 (5)
OB670.140 (13)0.117 (12)0.201 (17)0.006 (10)0.010 (12)0.073 (12)
O65A20.061 (7)0.046 (6)0.113 (9)0.024 (6)0.003 (6)0.005 (6)
O63B0.088 (8)0.081 (8)0.101 (8)0.024 (6)0.003 (6)0.016 (6)
O66B0.124 (11)0.100 (10)0.182 (15)0.001 (9)0.060 (11)0.000 (10)
O61B0.145 (14)0.142 (14)0.157 (14)0.012 (11)0.009 (11)0.026 (11)
O24B0.184 (17)0.22 (2)0.093 (10)0.092 (16)0.035 (10)0.026 (11)
O63A10.29 (3)0.109 (14)0.18 (2)0.070 (17)0.14 (2)0.034 (14)
O64A0.111 (12)0.28 (3)0.150 (15)0.034 (15)0.014 (11)0.025 (16)
W100.40 (7)0.14 (3)0.19 (3)0.01 (3)0.14 (4)0.03 (3)
O25B0.18 (3)0.26 (6)0.11 (2)0.04 (4)0.01 (2)0.01 (3)
O67A10.16 (2)0.26 (3)0.15 (2)0.02 (2)0.026 (18)0.06 (2)
O62A0.116 (13)0.146 (17)0.145 (15)0.020 (13)0.010 (11)0.010 (13)
O65A30.17 (2)0.118 (17)0.141 (18)0.002 (16)0.054 (16)0.021 (14)
O67Ab0.18 (2)0.23 (3)0.26 (3)0.10 (2)0.08 (2)0.09 (2)
O27A20.25 (3)0.133 (19)0.138 (17)0.01 (2)0.018 (19)0.022 (15)
O21A0.21 (4)0.27 (5)0.088 (17)0.11 (3)0.043 (19)0.02 (2)
O23A20.16 (3)0.25 (4)0.23 (4)0.05 (3)0.04 (3)0.12 (4)
O63A40.13 (3)0.26 (6)0.16 (3)0.02 (3)0.02 (2)0.01 (3)
O25A10.059 (12)0.086 (16)0.116 (18)0.014 (12)0.001 (12)0.041 (16)
Geometric parameters (Å, º) top
CA11—OA511.433 (16)CB52—CB621.51 (2)
CA11—OA471.434 (16)CB62—OB62a1.28 (7)
CA11—CA211.50 (2)CB62—OB62b1.44 (2)
CA21—OA211.430 (16)OB42—CB131.438 (14)
CA21—CA311.499 (18)CB13—OB531.409 (15)
CA31—OA311.426 (16)CB13—CB231.506 (16)
CA31—CA411.476 (17)CB23—OB231.437 (14)
CA41—OA411.429 (14)CB23—CB331.488 (16)
CA41—CA511.485 (18)CB33—OB331.426 (15)
CA51—OA511.450 (16)CB33—CB431.524 (17)
CA51—CA611.52 (2)CB43—OB431.435 (14)
CA61—OA611.42 (2)CB43—CB531.521 (17)
OA41—CA121.425 (14)CB53—OB531.446 (15)
CA12—OA521.395 (14)CB53—CB631.507 (18)
CA12—CA221.519 (18)CB63—OB631.409 (16)
CA22—OA221.424 (15)OB43—CB141.417 (14)
CA22—CA321.503 (17)CB14—OB541.404 (15)
CA32—OA321.433 (16)CB14—CB241.500 (18)
CA32—CA421.528 (18)CB24—OB241.419 (15)
CA42—OA421.436 (15)CB24—CB341.508 (17)
CA42—CA521.506 (19)CB34—OB341.429 (15)
CA52—OA521.436 (15)CB34—CB441.524 (17)
CA52—CA621.50 (2)CB44—OB441.414 (15)
CA62—OA62a1.20 (13)CB44—CB541.505 (19)
CA62—OA62b1.445 (19)CB54—OB541.430 (17)
OA42—CA131.404 (15)CB54—CB641.51 (2)
CA13—OA531.425 (17)CB64—OB641.43 (2)
CA13—CA231.51 (2)OB44—C15B1.429 (15)
CA23—OA231.420 (17)C15B—OB551.371 (16)
CA23—CA331.53 (2)C15B—CB251.501 (19)
CA33—OA331.441 (16)CB25—OB251.429 (16)
CA33—CA431.512 (19)CB25—CB351.502 (18)
CA43—OA431.458 (15)CB35—OB351.440 (16)
CA43—CA531.545 (19)CB35—CB451.470 (18)
CA53—OA531.432 (16)CB45—OB451.417 (15)
CA53—CA631.50 (2)CB45—CB551.52 (2)
CA63—OA631.41 (2)CB55—OB551.438 (16)
OA43—CA141.387 (14)CB55—CB651.52 (2)
CA14—OA541.411 (15)CB65—OB651.41 (2)
CA14—CA241.533 (18)OB45—CB161.430 (16)
CA24—OA241.417 (15)CB16—OB561.394 (16)
CA24—CA341.524 (17)CB16—CB261.508 (19)
CA34—OA341.453 (16)CB26—OB261.432 (16)
CA34—CA441.488 (17)CB26—CB361.489 (18)
CA44—OA441.419 (13)CB36—OB361.446 (15)
CA44—CA541.539 (17)CB36—CB461.523 (18)
CA54—OA541.456 (15)CB46—OB461.441 (15)
CA54—CA641.53 (2)CB46—CB561.526 (19)
CA64—OA64a1.19 (6)CB56—OB561.411 (16)
CA64—OA64b1.357 (18)CB56—CB661.55 (2)
OA44—CA151.422 (15)CB66—OB661.431 (19)
CA15—OA551.414 (15)OB46—CB171.400 (15)
CA15—CA251.497 (18)CB17—OB571.442 (16)
CA25—OA251.425 (15)CB17—CB271.532 (19)
CA25—CA351.491 (17)CB27—OB271.401 (16)
CA35—OA351.456 (15)CB27—CB371.524 (18)
CA35—CA451.520 (17)CB37—OB371.441 (16)
CA45—OA451.430 (13)CB37—CB471.480 (18)
CA45—CA551.505 (18)CB47—OB471.429 (15)
CA55—OA551.433 (15)CB47—CB571.512 (19)
CA55—CA651.51 (2)CB57—OB571.449 (17)
CA65—OA651.436 (19)CB57—CB671.46 (2)
OA45—CA161.422 (14)CB67—OB671.41 (2)
CA16—OA561.394 (15)C4A—C5A1.32 (3)
CA16—CA261.497 (17)C4A—C3A1.38 (3)
CA26—OA261.410 (15)C4A—C7A1.43 (3)
CA26—CA361.497 (18)C1A—C6A1.28 (3)
CA36—OA361.429 (16)C1A—C2A1.35 (3)
CA36—CA461.536 (19)C1A—N1A1.44 (3)
CA46—OA461.427 (15)C5A—C6A1.39 (3)
CA46—CA561.510 (18)C9A—C10Ai1.27 (3)
CA56—OA561.436 (15)C9A—C8A1.46 (4)
CA56—CA661.49 (2)C3A—C2A1.50 (3)
CA66—OA661.423 (18)C7A—C8A1.32 (3)
OA46—CA171.421 (15)C7A—C12A1.40 (3)
CA17—OA571.415 (16)C10A—C9Aii1.27 (3)
CA17—CA271.500 (18)C10A—C11Aii1.38 (3)
CA27—OA271.400 (16)C10A—N2A1.50 (4)
CA27—CA371.507 (19)C11A—C12A1.35 (4)
CA37—OA371.448 (16)C11A—C10Ai1.38 (3)
CA37—CA471.494 (19)C1B—C7B1.36 (4)
CA47—OA471.428 (16)C1B—C5B1.38 (4)
CA47—CA571.534 (19)C1B—C2B1.43 (4)
CA57—OA571.433 (16)C7B—C12B1.25 (5)
CA57—CA671.51 (2)C7B—C8B1.39 (4)
CA67—OA67a1.42 (2)C3B—C4B1.17 (3)
CA67—OA67b1.42 (5)C3B—C2B1.35 (3)
CB11—OB511.428 (17)C5B—C6B1.29 (4)
CB11—OB471.432 (16)C4B—N1B1.459 (10)
CB11—CB211.476 (19)C4B—C6B1.46 (4)
CB21—OB211.459 (16)C9B—C10B1.36 (5)
CB21—CB311.482 (18)C9B—C8B1.54 (5)
CB31—OB311.437 (16)C10B—C11B1.22 (5)
CB31—CB411.524 (19)C10B—N2B1.474 (10)
CB41—OB411.441 (15)C11B—C12B1.48 (5)
CB41—CB511.50 (2)W10—O26B0.92 (4)
CB51—OB511.426 (16)O32B—O27B0.85 (6)
CB51—CB611.50 (2)O32B—O26A21.31 (6)
CB61—OB61a1.31 (8)O32B—W491.81 (11)
CB61—OB61b1.38 (2)O25B—O37B0.94 (10)
OB41—CB121.405 (16)O62B1—W601.10 (9)
CB12—OB521.395 (16)O21A—O37B1.43 (10)
CB12—CB221.520 (19)O21A—W311.59 (7)
CB22—OB221.443 (17)O35B1—O23A11.12 (7)
CB22—CB321.528 (18)O63A4—W531.52 (15)
CB32—OB321.434 (16)O61Bb4—W481.27 (12)
CB32—CB421.489 (18)O22B2—O36A1.18 (8)
CB42—OB421.416 (14)O33B—O25A10.88 (4)
CB42—CB521.512 (19)O61Bb2—O61A21.12 (9)
CB52—OB521.440 (16)O27B—W491.18 (10)
OA51—CA11—OA47110.6 (10)OB22—CB22—CB12111.2 (11)
OA51—CA11—CA21108.3 (11)OB22—CB22—CB32110.1 (11)
OA47—CA11—CA21108.9 (11)CB12—CB22—CB32110.0 (11)
OA21—CA21—CA31112.9 (11)OB32—CB32—CB42110.2 (10)
OA21—CA21—CA11108.8 (11)OB32—CB32—CB22109.7 (10)
CA31—CA21—CA11111.2 (11)CB42—CB32—CB22108.1 (10)
OA31—CA31—CA41111.9 (10)OB42—CB42—CB32108.9 (10)
OA31—CA31—CA21109.5 (10)OB42—CB42—CB52109.8 (10)
CA41—CA31—CA21109.1 (11)CB32—CB42—CB52110.8 (10)
OA41—CA41—CA31109.1 (10)OB52—CB52—CB62107.9 (12)
OA41—CA41—CA51109.2 (10)OB52—CB52—CB42109.8 (11)
CA31—CA41—CA51112.7 (10)CB62—CB52—CB42112.7 (12)
OA51—CA51—CA41111.1 (10)OB62a—CB62—OB62b106 (3)
OA51—CA51—CA61106.6 (11)OB62a—CB62—CB52115 (3)
CA41—CA51—CA61113.7 (12)OB62b—CB62—CB52109.8 (14)
OA61—CA61—CA51112.8 (13)CB42—OB42—CB13119.2 (9)
CA12—OA41—CA41119.0 (9)CB12—OB52—CB52113.7 (10)
CA11—OA51—CA51112.6 (10)OB53—CB13—OB42111.2 (10)
OA52—CA12—OA41110.6 (9)OB53—CB13—CB23110.4 (9)
OA52—CA12—CA22110.8 (9)OB42—CB13—CB23108.4 (10)
OA41—CA12—CA22107.7 (10)OB23—CB23—CB33110.7 (9)
OA22—CA22—CA32110.5 (10)OB23—CB23—CB13110.4 (9)
OA22—CA22—CA12110.0 (9)CB33—CB23—CB13109.8 (10)
CA32—CA22—CA12109.4 (10)OB33—CB33—CB23110.5 (10)
OA32—CA32—CA22110.0 (10)OB33—CB33—CB43109.9 (9)
OA32—CA32—CA42107.7 (10)CB23—CB33—CB43107.9 (10)
CA22—CA32—CA42107.5 (10)OB43—CB43—CB53108.7 (9)
OA42—CA42—CA52110.9 (10)OB43—CB43—CB33107.3 (9)
OA42—CA42—CA32107.1 (10)CB53—CB43—CB33111.2 (9)
CA52—CA42—CA32111.7 (10)OB53—CB53—CB63104.6 (10)
OA52—CA52—CA62106.6 (11)OB53—CB53—CB43111.0 (10)
OA52—CA52—CA42111.0 (11)CB63—CB53—CB43112.9 (10)
CA62—CA52—CA42113.9 (11)OB63—CB63—CB53113.0 (11)
OA62a—CA62—OA62b113 (6)CB14—OB43—CB43119.6 (9)
OA62a—CA62—CA52105 (6)CB13—OB53—CB53113.5 (9)
OA62b—CA62—CA52112.8 (13)OB54—CB14—OB43110.2 (10)
CA13—OA42—CA42118.9 (10)OB54—CB14—CB24111.8 (10)
CA12—OA52—CA52114.6 (9)OB43—CB14—CB24108.6 (10)
OA42—CA13—OA53110.6 (11)OB24—CB24—CB14111.2 (10)
OA42—CA13—CA23109.2 (11)OB24—CB24—CB34111.8 (10)
OA53—CA13—CA23111.1 (11)CB14—CB24—CB34110.4 (10)
OA23—CA23—CA13110.5 (11)OB34—CB34—CB24111.0 (10)
OA23—CA23—CA33110.3 (11)OB34—CB34—CB44110.0 (9)
CA13—CA23—CA33108.7 (12)CB24—CB34—CB44109.3 (10)
OA33—CA33—CA43109.5 (10)OB44—CB44—CB54112.2 (10)
OA33—CA33—CA23107.4 (11)OB44—CB44—CB34108.0 (10)
CA43—CA33—CA23108.1 (11)CB54—CB44—CB34109.3 (10)
OA43—CA43—CA33109.1 (10)OB54—CB54—CB44111.2 (11)
OA43—CA43—CA53108.4 (10)OB54—CB54—CB64106.5 (12)
CA33—CA43—CA53111.0 (10)CB44—CB54—CB64115.2 (12)
OA53—CA53—CA63107.8 (12)OB64—CB64—CB54113.7 (13)
OA53—CA53—CA43107.9 (11)CB44—OB44—C15B119.0 (9)
CA63—CA53—CA43114.5 (11)CB14—OB54—CB54114.2 (10)
OA63—CA63—CA53111.0 (13)OB55—C15B—OB44112.0 (10)
CA14—OA43—CA43118.5 (9)OB55—C15B—CB25110.3 (11)
CA13—OA53—CA53115.6 (10)OB44—C15B—CB25107.1 (11)
OA43—CA14—OA54110.6 (10)OB25—CB25—C15B110.6 (11)
OA43—CA14—CA24107.7 (10)OB25—CB25—CB35113.0 (11)
OA54—CA14—CA24110.2 (10)C15B—CB25—CB35109.6 (11)
OA24—CA24—CA34112.0 (10)OB35—CB35—CB45110.3 (11)
OA24—CA24—CA14110.6 (9)OB35—CB35—CB25110.9 (11)
CA34—CA24—CA14107.8 (10)CB45—CB35—CB25110.6 (11)
OA34—CA34—CA44110.2 (9)OB45—CB45—CB35109.6 (11)
OA34—CA34—CA24106.5 (9)OB45—CB45—CB55108.8 (10)
CA44—CA34—CA24110.6 (10)CB35—CB45—CB55111.8 (11)
OA44—CA44—CA34108.6 (9)OB55—CB55—CB65106.4 (12)
OA44—CA44—CA54107.4 (9)OB55—CB55—CB45109.8 (11)
CA34—CA44—CA54111.0 (9)CB65—CB55—CB45114.1 (12)
OA54—CA54—CA64104.8 (10)OB65—CB65—CB55111.5 (13)
OA54—CA54—CA44110.4 (9)CB45—OB45—CB16120.7 (10)
CA64—CA54—CA44112.1 (10)C15B—OB55—CB55114.9 (11)
OA64a—CA64—OA64b120 (3)OB56—CB16—OB45110.8 (11)
OA64a—CA64—CA54102 (3)OB56—CB16—CB26110.6 (10)
OA64b—CA64—CA54114.7 (12)OB45—CB16—CB26106.6 (11)
CA44—OA44—CA15120.0 (9)OB26—CB26—CB36111.8 (11)
CA14—OA54—CA54114.4 (9)OB26—CB26—CB16110.1 (10)
OA55—CA15—OA44110.8 (10)CB36—CB26—CB16110.3 (11)
OA55—CA15—CA25111.7 (10)OB36—CB36—CB26110.4 (10)
OA44—CA15—CA25109.0 (10)OB36—CB36—CB46107.2 (10)
OA25—CA25—CA35112.0 (10)CB26—CB36—CB46107.4 (11)
OA25—CA25—CA15111.1 (10)OB46—CB46—CB36107.8 (11)
CA35—CA25—CA15108.6 (10)OB46—CB46—CB56110.9 (11)
OA35—CA35—CA25109.8 (10)CB36—CB46—CB56109.8 (10)
OA35—CA35—CA45108.1 (9)OB56—CB56—CB46111.5 (11)
CA25—CA35—CA45109.3 (10)OB56—CB56—CB66106.9 (12)
OA45—CA45—CA55110.5 (10)CB46—CB56—CB66111.0 (12)
OA45—CA45—CA35107.7 (9)OB66—CB66—CB56111.0 (13)
CA55—CA45—CA35109.8 (10)CB17—OB46—CB46117.1 (10)
OA55—CA55—CA45112.0 (10)CB16—OB56—CB56115.0 (10)
OA55—CA55—CA65104.8 (11)OB46—CB17—OB57109.9 (10)
CA45—CA55—CA65112.3 (11)OB46—CB17—CB27108.2 (11)
OA65—CA65—CA55111.9 (12)OB57—CB17—CB27108.9 (10)
CA16—OA45—CA45119.0 (9)OB27—CB27—CB37113.5 (11)
CA15—OA55—CA55113.9 (10)OB27—CB27—CB17109.6 (10)
OA56—CA16—OA45111.1 (9)CB37—CB27—CB17110.3 (11)
OA56—CA16—CA26111.1 (9)OB37—CB37—CB47112.1 (10)
OA45—CA16—CA26107.6 (10)OB37—CB37—CB27108.5 (10)
OA26—CA26—CA16112.0 (10)CB47—CB37—CB27110.2 (11)
OA26—CA26—CA36111.1 (11)OB47—CB47—CB37108.0 (10)
CA16—CA26—CA36111.2 (11)OB47—CB47—CB57110.0 (11)
OA36—CA36—CA26111.5 (11)CB37—CB47—CB57111.5 (11)
OA36—CA36—CA46109.1 (10)OB57—CB57—CB67109.6 (13)
CA26—CA36—CA46109.7 (11)OB57—CB57—CB47108.7 (11)
OA46—CA46—CA56109.5 (10)CB67—CB57—CB47111.2 (13)
OA46—CA46—CA36108.0 (10)OB67—CB67—CB57111.8 (15)
CA56—CA46—CA36110.0 (10)CB47—OB47—CB11119.0 (10)
OA56—CA56—CA66106.0 (11)CB17—OB57—CB57114.8 (10)
OA56—CA56—CA46110.4 (10)C5A—C4A—C3A120 (2)
CA66—CA56—CA46114.0 (11)C5A—C4A—C7A122 (2)
OA66—CA66—CA56112.9 (12)C3A—C4A—C7A118.1 (19)
CA17—OA46—CA46118.0 (10)C6A—C1A—C2A125 (3)
CA16—OA56—CA56114.9 (9)C6A—C1A—N1A122 (3)
OA57—CA17—OA46111.3 (10)C2A—C1A—N1A113 (2)
OA57—CA17—CA27110.6 (11)C4A—C5A—C6A121 (2)
OA46—CA17—CA27107.9 (11)C10Ai—C9A—C8A112 (3)
OA27—CA27—CA17111.2 (11)C4A—C3A—C2A120 (2)
OA27—CA27—CA37112.7 (11)C8A—C7A—C12A110 (3)
CA17—CA27—CA37110.0 (11)C8A—C7A—C4A127 (3)
OA37—CA37—CA47108.6 (11)C12A—C7A—C4A123 (2)
OA37—CA37—CA27110.1 (11)C1A—C2A—C3A114 (2)
CA47—CA37—CA27109.2 (12)C1A—C6A—C5A121 (3)
OA47—CA47—CA37108.4 (11)C7A—C8A—C9A129 (3)
OA47—CA47—CA57108.7 (10)C9Aii—C10A—C11Aii127 (3)
CA37—CA47—CA57111.6 (11)C9Aii—C10A—N2A114 (3)
OA57—CA57—CA67106.6 (11)C11Aii—C10A—N2A118 (3)
OA57—CA57—CA47109.6 (10)C12A—C11A—C10Ai115 (3)
CA67—CA57—CA47111.8 (11)C11A—C12A—C7A127 (3)
OA67a—CA67—OA67b118 (2)C7B—C1B—C5B127 (3)
OA67a—CA67—CA57110.7 (14)C7B—C1B—C2B127 (3)
OA67b—CA67—CA57113 (2)C5B—C1B—C2B106 (3)
CA47—OA47—CA11118.1 (10)C12B—C7B—C1B130 (4)
CA17—OA57—CA57115.4 (10)C12B—C7B—C8B108 (4)
OB51—CB11—OB47109.3 (10)C1B—C7B—C8B121 (4)
OB51—CB11—CB21109.9 (11)C4B—C3B—C2B130 (3)
OB47—CB11—CB21109.9 (11)C3B—C2B—C1B120 (3)
OB21—CB21—CB11109.2 (10)C6B—C5B—C1B135 (4)
OB21—CB21—CB31110.2 (10)C3B—C4B—N1B132 (3)
CB11—CB21—CB31110.8 (11)C3B—C4B—C6B118 (2)
OB31—CB31—CB21112.3 (10)N1B—C4B—C6B111 (2)
OB31—CB31—CB41108.8 (10)C5B—C6B—C4B111 (3)
CB21—CB31—CB41109.0 (11)C10B—C9B—C8B115 (4)
OB41—CB41—CB51109.2 (11)C11B—C10B—C9B117 (3)
OB41—CB41—CB31107.4 (10)C11B—C10B—N2B125 (4)
CB51—CB41—CB31111.1 (11)C9B—C10B—N2B115 (3)
OB51—CB51—CB61107.4 (12)C10B—C11B—C12B125 (5)
OB51—CB51—CB41111.4 (11)C7B—C8B—C9B127 (4)
CB61—CB51—CB41113.2 (13)C7B—C12B—C11B128 (5)
OB61a—CB61—OB61b96 (4)O27B—O32B—O26A2161 (7)
OB61a—CB61—CB51113 (4)O27B—O32B—W4933 (5)
OB61b—CB61—CB51111.5 (16)O26A2—O32B—W49128 (5)
CB12—OB41—CB41118.7 (9)O37B—O21A—W31124 (6)
CB51—OB51—CB11113.7 (10)O25B—O37B—O21A166 (10)
OB52—CB12—OB41112.1 (11)O32B—O27B—W49124 (8)
OB52—CB12—CB22109.2 (10)O27B—W49—O32B23 (4)
OB41—CB12—CB22108.2 (11)
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z.

Experimental details

(DBA)(BNZ)
Crystal data
Chemical formulaC112H127N4O88.08C108H112N4O94.72
Mr2853.902981.62
Crystal system, space groupMonoclinic, C2Monoclinic, P21
Temperature (K)293293
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)
V3)15111 (5)7473 (5)
Z42
Radiation typeCu KαCu Kα
µ (mm1)1.001.05
Crystal size (mm)0.6 × 0.4 × 0.30.4 × 0.4 × 0.4
Data collection
DiffractometerSYNTEX P21
diffractometer
SYNTEX P21
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
10112, 10105, 6985 9299, 9160, 6482
Rint0.0410.038
θmax (°)55.155.0
(sin θ/λ)max1)0.5320.531
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.083, 0.257, 1.06 0.087, 0.259, 1.02
No. of reflections101059160
No. of parameters13831111
No. of restraints3015
H-atom treatmentH atoms treated by a mixture of independent and constrained refinementH 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)max0.1880.016
Δρmax, Δρmin (e Å3)0.52, 0.440.41, 0.33
Absolute structureFlack H D (1983), Acta Cryst. A39, 876-881Flack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter0.9 (4)0.5 (4)

Computer programs: crystal logic (Strouse, 2002), crystal logic, DIRDIF94 (Beurskens et al., 1994, Hamilton & Chen (1988)., SHELXL97 (Sheldrick, 1997), Jones & Kjeldgaad (1993), MOLSCRIPT (Kraulis, 1991), ORTEP (Johnson, 1976).

 

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