supplementary materials


hg5129 scheme

Acta Cryst. (2012). E68, o97-o98    [ doi:10.1107/S1600536811051567 ]

6,12,18,24-Tetramethoxy-4,10,16,22-tetrakis[(methoxycarbonyl)methoxy]-2,8,14,20-tetrakis(2-phenylethyl)resorcin[4]arene

P. B. Pansuriya, H. B. Friedrich and G. E. M. Maguire

Abstract top

The title compound, C76H80O16, is a macrocyclic structure. This novel resorcin[4]arene derivative has (methoxycarbonyl)methoxy `head' groups on the upper rim. The compound has a C2v `boat' geometry and there are a range of C-H...O contacts in the crystal structure.

Comment top

Resorcin[4]arene derivatives with different physicochemical properties have received extensive research interest (Ajami et al., 2011; Sun et al., 2010; Arnott et al., 2006; Sokoliess et al., 2002). One such family of relevant molecules that has been reported on is the semi-flexible tetramethoxy resorcin[4]arenes (Wiegmann & Mattay 2011). Here we report the crystal structure of a novel tetramethoxy resorcin[4]arene derivative containing (methoxycarbonyl)methoxy "head" groups on the upper rim.

The title compound is racemic and has an rccc (boat) configuration (Fig. 1). This differs from our previuosly reported octamethoxy resorcin[4]arene structure which had a chair (rctt) configuration (Pansuriya et al., 2011). Several non-classical inter- and intramolecular weak hydrogen bonds are present in the structure. C— H···π contacts (Nishio, 2004) involving methoxy, ester groups and neighbouring aromatic rings with H···π distances (centroid of the aromatic ring) ranging from 2.62 to 2.96Å are present. Interlocking of (methoxycarbonyl)methoxy head groups on the upper rim and interdigitation of the "feet" in lower rim create infinite colums these interactions in [100] plane (Fig. 2).

Related literature top

For applications of resorcin[4]arenes, see: Ajami et al. (2011); Sun et al. (2010); Arnott et al. (2006); Sokoliess et al. (2002). For structural information, see: Wiegmann & Mattay (2011); Pansuriya et al. (2011). For details of C— H···π interactions, see: Nishio (2004). For the synthesis of tetramethoxy resorcin[4]arenes: Mclldowie et al. (2000).

Experimental top

In dry degased acetonitrile (100 ml) tetramethoxy resorcin[4]arene (0.58 g, 0.6 mmol) and anhydrous potassium carbonate (0.785 g, 5.7 mmol) were added. The reaction was stirred at 70 °C for ten minutes and then methyl acetyl bromide (425 µl, 4.6 mmol) was added dropwise. The reaction solution was allowed to reflux for 24 h and then cooled to room temperature. The solvent was reduced under vacuum and the resulting residue extracted with DCM (100 ml). The DCM was washed with 1M HCl (50 ml), water (50 ml) and then brine (50 ml). The organic layer was separated and dried over anhydrous magnesium sulfate. The solvent was reduced to complete dryness to afford the product as a white solid (Yield: 0.60 g, 80%), M.p. 387 K.

Crystal suitable for X-ray diffraction analysis were grown at room temperature from a solution of DCM:methanol (2:1).

Refinement top

All non-hydrogen atoms were refined anisotropically. All hydrogen atoms were placed at calculated positions with attach distances ranging from 0.95Å to 1.00Å and refined as riding on their parent atoms with Uiso (H) = 1.2 or 1.5 Ueq (C).

Computing details top

Data collection: APEX2 (Bruker, 2006); cell refinement: SAINT (Bruker, 2006); data reduction: SAINT (Bruker, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound with atomic numbering; the H atoms have been omitted for clarity.
[Figure 2] Fig. 2. The packing of the title compound in [100] plane. All hydrogen atoms have been omitted for clarity.
6,12,18,24-Tetramethoxy-4,10,16,22-tetrakis[(methoxycarbonyl)methoxy]- 2,8,14,20-tetrakis(2-phenylethyl)resorcin[4]arene top
Crystal data top
C76H80O16PHTMTMES
Mr = 1249.40Dx = 1.259 Mg m3
Monoclinic, P21Melting point: 387 K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 14.1361 (7) ÅCell parameters from 126694 reflections
b = 32.2264 (17) Åθ = 1.6–28.3°
c = 28.9417 (16) ŵ = 0.09 mm1
β = 90.572 (1)°T = 173 K
V = 13183.9 (12) Å3Block, colourless
Z = 80.41 × 0.33 × 0.29 mm
F(000) = 5312
Data collection top
Bruker Kappa DUO APEXII
diffractometer
33391 independent reflections
Radiation source: fine-focus sealed tube23289 reflections with I > 2σ(I)
graphiteRint = 0.072
0.5° φ scans and ω scansθmax = 28.3°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2006)
h = 1818
Tmin = 0.965, Tmax = 0.975k = 4242
126671 measured reflectionsl = 3838
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.162H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0912P)2 + 0.241P]
where P = (Fo2 + 2Fc2)/3
33391 reflections(Δ/σ)max = 0.001
3345 parametersΔρmax = 0.44 e Å3
1 restraintΔρmin = 0.33 e Å3
Crystal data top
C76H80O16V = 13183.9 (12) Å3
Mr = 1249.40Z = 8
Monoclinic, P21Mo Kα radiation
a = 14.1361 (7) ŵ = 0.09 mm1
b = 32.2264 (17) ÅT = 173 K
c = 28.9417 (16) Å0.41 × 0.33 × 0.29 mm
β = 90.572 (1)°
Data collection top
Bruker Kappa DUO APEXII
diffractometer
23289 reflections with I > 2σ(I)
Absorption correction: multi-scan
(SADABS; Bruker, 2006)
Rint = 0.072
Tmin = 0.965, Tmax = 0.975θmax = 28.3°
126671 measured reflectionsStandard reflections: 0
33391 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.056H-atom parameters constrained
wR(F2) = 0.162Δρmax = 0.44 e Å3
S = 1.02Δρmin = 0.33 e Å3
33391 reflectionsAbsolute structure: ?
3345 parametersFlack parameter: ?
1 restraintRogers parameter: ?
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*/Ueq
O1A0.5977 (2)0.06377 (9)0.62469 (8)0.0406 (7)
O2A0.73848 (19)0.19974 (8)0.63413 (8)0.0345 (6)
O3A0.8421 (3)0.15922 (14)0.70321 (12)0.0741 (11)
O4A0.9771 (2)0.17877 (12)0.66923 (14)0.0676 (10)
O5A0.90039 (17)0.18472 (9)0.52995 (8)0.0353 (6)
O6A0.91179 (17)0.19634 (8)0.36350 (8)0.0311 (5)
O7A0.9798 (2)0.13462 (11)0.27089 (11)0.0570 (8)
O8A1.0272 (2)0.19763 (9)0.29379 (9)0.0448 (7)
O9A0.7815 (2)0.20481 (9)0.26602 (8)0.0383 (6)
O10A0.6606 (2)0.06387 (9)0.25759 (8)0.0410 (7)
O11A0.8362 (3)0.03043 (16)0.23211 (16)0.0933 (15)
O12A0.8293 (2)0.07451 (13)0.17483 (12)0.0655 (10)
O13A0.79804 (19)0.04378 (9)0.36270 (9)0.0410 (6)
O14A0.77605 (17)0.04228 (8)0.53017 (8)0.0305 (5)
O15A0.9510 (3)0.08568 (16)0.60233 (14)0.0932 (16)
O16A0.8347 (2)0.04065 (9)0.61531 (9)0.0447 (7)
C1A0.6302 (2)0.10053 (10)0.55664 (11)0.0249 (7)
C2A0.6351 (3)0.09882 (11)0.60507 (11)0.0291 (8)
C3A0.6740 (3)0.13123 (12)0.62974 (11)0.0319 (8)
H3A0.68000.12930.66240.038*
C4A0.7045 (3)0.16686 (11)0.60716 (11)0.0281 (7)
C5A0.6969 (2)0.17097 (11)0.55929 (11)0.0244 (7)
C6A0.6609 (2)0.13684 (10)0.53538 (10)0.0241 (7)
H6A0.65700.13840.50260.029*
C7A0.7166 (2)0.21170 (10)0.53441 (10)0.0235 (7)
H7A0.75970.22880.55440.028*
C8A0.7647 (2)0.20475 (10)0.48799 (11)0.0240 (7)
C9A0.8593 (2)0.19183 (11)0.48741 (11)0.0250 (7)
C10A0.9078 (2)0.18738 (12)0.44612 (12)0.0289 (7)
H10A0.97190.17850.44630.035*
C11A0.8616 (2)0.19601 (10)0.40468 (11)0.0246 (7)
C12A0.7668 (2)0.20724 (10)0.40281 (11)0.0248 (7)
C13A0.7203 (2)0.21126 (10)0.44541 (10)0.0243 (7)
H13A0.65540.21880.44510.029*
C14A0.7196 (2)0.21474 (11)0.35646 (11)0.0261 (7)
H14A0.76290.23290.33820.031*
C15A0.7084 (2)0.17450 (11)0.33004 (10)0.0251 (7)
C16A0.7378 (2)0.17095 (12)0.28416 (11)0.0282 (7)
C17A0.7240 (3)0.13437 (12)0.25938 (11)0.0308 (8)
H17A0.74390.13250.22820.037*
C18A0.6811 (3)0.10060 (12)0.28029 (11)0.0311 (8)
C19A0.6537 (2)0.10221 (11)0.32679 (11)0.0278 (7)
C20A0.6681 (2)0.13929 (11)0.34998 (11)0.0268 (7)
H20A0.64940.14090.38140.032*
C21A0.6119 (3)0.06472 (12)0.35088 (11)0.0295 (8)
H21A0.62930.03960.33250.035*
C22A0.6556 (3)0.05972 (10)0.39928 (11)0.0271 (7)
C23A0.7510 (3)0.04899 (11)0.40365 (12)0.0305 (7)
C24A0.7927 (2)0.04358 (11)0.44714 (12)0.0296 (7)
H24A0.85780.03670.44980.035*
C25A0.7386 (2)0.04828 (11)0.48638 (11)0.0261 (7)
C26A0.6427 (2)0.05874 (10)0.48386 (11)0.0242 (7)
C27A0.6043 (2)0.06467 (10)0.43976 (11)0.0250 (7)
H27A0.53970.07250.43720.030*
C28A0.5875 (2)0.06508 (11)0.52819 (11)0.0251 (7)
H28A0.59380.03910.54690.030*
C29A0.5862 (5)0.06332 (18)0.67372 (14)0.0703 (17)
H29A0.64810.06620.68890.106*
H29B0.55720.03700.68300.106*
H29C0.54540.08640.68290.106*
C30A0.8390 (3)0.20284 (14)0.63534 (13)0.0378 (9)
H30A0.85720.23230.63960.045*
H30B0.86440.19350.60530.045*
C31A0.8827 (3)0.17742 (15)0.67339 (15)0.0477 (11)
C32A1.0308 (5)0.1546 (2)0.7027 (3)0.101 (2)
H32A1.02310.16660.73360.152*
H32B1.09790.15500.69450.152*
H32C1.00780.12590.70270.152*
C33A0.6202 (2)0.23448 (11)0.53008 (12)0.0277 (7)
H33A0.57990.21900.50780.033*
H33B0.58870.23340.56050.033*
C34A0.6245 (3)0.27998 (11)0.51453 (12)0.0305 (7)
H34A0.65790.29660.53830.037*
H34B0.66050.28200.48550.037*
C35A0.5263 (2)0.29722 (11)0.50698 (12)0.0288 (7)
C36A0.4719 (3)0.31067 (13)0.54413 (13)0.0377 (9)
H36A0.49830.31020.57450.045*
C37A0.3806 (3)0.32462 (14)0.53750 (15)0.0453 (10)
H37A0.34440.33330.56320.054*
C38A0.3416 (3)0.32607 (14)0.49362 (16)0.0447 (10)
H38A0.27900.33600.48900.054*
C39A0.3938 (3)0.31306 (15)0.45668 (15)0.0445 (10)
H39A0.36690.31380.42650.053*
C40A0.4859 (3)0.29885 (14)0.46317 (13)0.0399 (9)
H40A0.52150.29010.43730.048*
C41A0.9945 (3)0.16995 (15)0.53127 (14)0.0433 (10)
H41A0.99820.14370.51430.065*
H41B1.01410.16550.56340.065*
H41C1.03620.19040.51690.065*
C42A0.9395 (3)0.15703 (12)0.34657 (12)0.0333 (8)
H42A0.88360.13860.34430.040*
H42B0.98570.14420.36820.040*
C43A0.9834 (3)0.16199 (13)0.29944 (13)0.0379 (9)
C44A1.0727 (4)0.20459 (17)0.25007 (16)0.0601 (13)
H44A1.13170.18870.24900.090*
H44B1.08670.23420.24660.090*
H44C1.03060.19560.22490.090*
C45A0.6238 (3)0.23760 (11)0.35982 (11)0.0290 (7)
H45A0.57700.21910.37450.035*
H45B0.63150.26240.37960.035*
C46A0.5866 (3)0.25087 (16)0.31208 (13)0.0473 (11)
H46A0.63710.26590.29560.057*
H46B0.57020.22580.29390.057*
C47A0.5011 (3)0.27824 (15)0.31537 (12)0.0425 (10)
C48A0.4112 (3)0.26474 (17)0.30256 (13)0.0494 (11)
H48A0.40240.23700.29240.059*
C49A0.3340 (3)0.2913 (2)0.30441 (15)0.0573 (14)
H49A0.27330.28170.29500.069*
C50A0.3447 (4)0.3311 (2)0.31966 (18)0.0648 (15)
H50A0.29140.34900.32120.078*
C51A0.4325 (4)0.34521 (18)0.33273 (19)0.0665 (14)
H51A0.44040.37290.34330.080*
C52A0.5091 (3)0.31913 (17)0.33049 (16)0.0536 (12)
H52A0.56950.32930.33960.064*
C53A0.8011 (4)0.20537 (17)0.21830 (13)0.0577 (13)
H53A0.84510.18280.21100.087*
H53B0.82980.23200.21010.087*
H53C0.74220.20160.20070.087*
C54A0.6866 (3)0.05979 (14)0.21032 (13)0.0407 (9)
H54A0.66920.08540.19330.049*
H54B0.65190.03630.19610.049*
C55A0.7913 (3)0.05247 (14)0.20686 (15)0.0471 (11)
C56A0.9316 (4)0.0719 (2)0.1711 (2)0.0755 (16)
H56A0.95960.06770.20190.113*
H56B0.95600.09760.15770.113*
H56C0.94820.04840.15120.113*
C57A0.5038 (3)0.06717 (13)0.35165 (11)0.0325 (8)
H57A0.48490.09320.36720.039*
H57B0.47920.04370.37010.039*
C58A0.4580 (3)0.06585 (15)0.30347 (12)0.0419 (10)
H58A0.48180.08940.28500.050*
H58B0.47670.03990.28780.050*
C59A0.3524 (3)0.06807 (14)0.30531 (12)0.0379 (9)
C60A0.3049 (3)0.10405 (16)0.29462 (14)0.0479 (11)
H60A0.33980.12750.28440.057*
C61A0.2061 (3)0.1071 (2)0.29837 (17)0.0613 (13)
H61A0.17490.13250.29150.074*
C62A0.1555 (4)0.0736 (2)0.31188 (16)0.0644 (15)
H62A0.08860.07540.31410.077*
C63A0.2002 (4)0.0374 (2)0.32229 (17)0.0691 (17)
H63A0.16410.01400.33130.083*
C64A0.2986 (4)0.03417 (16)0.31990 (15)0.0517 (11)
H64A0.32910.00890.32820.062*
C65A0.8986 (3)0.04058 (14)0.36390 (15)0.0449 (10)
H65A0.92480.06240.38390.067*
H65B0.92330.04380.33260.067*
H65C0.91690.01330.37610.067*
C66A0.8643 (3)0.06057 (17)0.53789 (14)0.0505 (11)
H66A0.86460.08870.52400.061*
H66B0.91350.04390.52240.061*
C67A0.8881 (3)0.06384 (16)0.58885 (15)0.0502 (11)
C68A0.8574 (5)0.04117 (18)0.66394 (16)0.0662 (15)
H68A0.92160.03050.66880.099*
H68B0.81230.02370.68060.099*
H68C0.85380.06970.67550.099*
C69A0.4809 (2)0.07354 (11)0.52119 (12)0.0296 (7)
H69A0.45420.08220.55120.035*
H69B0.47360.09720.49960.035*
C70A0.4216 (3)0.03694 (12)0.50242 (13)0.0346 (8)
H70A0.44990.02680.47340.041*
H70B0.42320.01390.52510.041*
C71A0.3203 (3)0.04940 (13)0.49332 (13)0.0367 (8)
C72A0.2949 (3)0.06849 (15)0.45133 (15)0.0474 (10)
H72A0.34110.07190.42800.057*
C73A0.2032 (3)0.08246 (17)0.44343 (17)0.0548 (12)
H73A0.18680.09500.41470.066*
C74A0.1361 (3)0.07811 (18)0.47733 (19)0.0620 (14)
H74A0.07360.08800.47210.074*
C75A0.1591 (3)0.0596 (2)0.51867 (17)0.0628 (15)
H75A0.11250.05630.54180.075*
C76A0.2520 (3)0.04549 (18)0.52660 (15)0.0512 (11)
H76A0.26790.03310.55540.061*
O1B1.0018 (2)0.79524 (9)0.34133 (8)0.0381 (7)
O2B0.8747 (2)0.93555 (9)0.33391 (8)0.0411 (7)
O3B1.0602 (2)0.95651 (13)0.32072 (11)0.0654 (10)
O4B1.0487 (3)0.93523 (15)0.24792 (11)0.0755 (12)
O5B1.01302 (19)0.95766 (10)0.43576 (8)0.0399 (7)
O6B1.00419 (19)0.96042 (9)0.60273 (8)0.0378 (6)
O7B1.1619 (4)0.90759 (19)0.67830 (14)0.1072 (18)
O8B1.0632 (3)0.96019 (13)0.68735 (11)0.0770 (12)
O9B0.8300 (2)0.93672 (9)0.70036 (9)0.0490 (8)
O10B0.96121 (18)0.79857 (8)0.70902 (8)0.0323 (6)
O11B1.0645 (3)0.83863 (15)0.77772 (13)0.0826 (13)
O12B1.2000 (3)0.81789 (13)0.74503 (16)0.0787 (12)
O13B1.12398 (17)0.81423 (9)0.60462 (8)0.0343 (6)
O14B1.13407 (18)0.80255 (8)0.43820 (8)0.0334 (6)
O15B1.1980 (2)0.86203 (10)0.34318 (10)0.0525 (8)
O16B1.2481 (2)0.80046 (10)0.36801 (9)0.0465 (7)
C1B0.9267 (2)0.82519 (11)0.40523 (11)0.0250 (7)
C2B0.9557 (2)0.82915 (11)0.35953 (11)0.0278 (7)
C3B0.9405 (3)0.86564 (12)0.33482 (11)0.0301 (7)
H3B0.96030.86790.30370.036*
C4B0.8957 (3)0.89890 (11)0.35642 (11)0.0289 (7)
C5B0.8691 (2)0.89670 (11)0.40284 (11)0.0271 (7)
C6B0.8852 (2)0.85949 (11)0.42566 (11)0.0252 (7)
H6B0.86680.85740.45710.030*
C7B0.8277 (2)0.93422 (11)0.42711 (11)0.0259 (7)
H7B0.84390.95910.40810.031*
C8B0.8740 (2)0.94041 (10)0.47453 (11)0.0259 (7)
C9B0.9693 (2)0.95270 (12)0.47707 (11)0.0296 (7)
C10B1.0125 (3)0.95889 (12)0.51966 (12)0.0336 (8)
H10B1.07700.96710.52130.040*
C11B0.9617 (3)0.95311 (12)0.56002 (12)0.0300 (8)
C12B0.8673 (3)0.94091 (10)0.55934 (11)0.0263 (7)
C13B0.8265 (2)0.93461 (10)0.51559 (11)0.0258 (7)
H13B0.76240.92580.51400.031*
C14B0.8148 (2)0.93470 (10)0.60427 (11)0.0254 (7)
H14B0.82250.96060.62300.031*
C15B0.8580 (2)0.89903 (11)0.63205 (11)0.0253 (7)
C16B0.8635 (3)0.90096 (11)0.68041 (11)0.0314 (8)
C17B0.9006 (3)0.86782 (12)0.70526 (11)0.0328 (8)
H17B0.90640.86950.73790.039*
C18B0.9294 (2)0.83197 (11)0.68235 (11)0.0267 (7)
C19B0.9210 (2)0.82820 (11)0.63443 (10)0.0242 (7)
C20B0.8859 (2)0.86279 (11)0.61066 (10)0.0241 (7)
H20B0.88090.86130.57790.029*
C21B0.9388 (2)0.78750 (10)0.60906 (10)0.0235 (7)
H21B0.98190.77030.62890.028*
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O14D0.69516 (16)0.54863 (8)0.94702 (7)0.0293 (5)
O15D0.4968 (3)0.56939 (16)0.87660 (11)0.0835 (14)
O16D0.62933 (19)0.53456 (9)0.86243 (8)0.0390 (6)
C1D0.8491 (2)0.60721 (11)0.93081 (10)0.0242 (7)
C2D0.8376 (2)0.60882 (11)0.88217 (11)0.0256 (7)
C3D0.8090 (2)0.64512 (11)0.86101 (11)0.0282 (7)
H3D0.80110.64610.82840.034*
C4D0.7917 (2)0.68037 (11)0.88744 (11)0.0258 (7)
C5D0.8012 (2)0.68024 (11)0.93557 (11)0.0244 (7)
C6D0.8304 (2)0.64293 (10)0.95560 (10)0.0238 (7)
H6D0.83790.64200.98820.029*
C7D0.7879 (2)0.71927 (10)0.96432 (10)0.0235 (6)
H7D0.74550.73830.94630.028*
C8D0.7386 (2)0.70960 (10)1.00988 (10)0.0226 (6)
C9D0.6447 (2)0.69641 (11)1.00945 (11)0.0256 (7)
C10D0.5967 (2)0.68893 (11)1.05020 (11)0.0266 (7)
H10D0.53260.68001.04940.032*
C11D0.6433 (2)0.69465 (10)1.09212 (11)0.0249 (7)
C12D0.7368 (2)0.70689 (10)1.09453 (11)0.0246 (7)
C13D0.7833 (2)0.71382 (10)1.05297 (11)0.0242 (7)
H13D0.84800.72171.05400.029*
C14D0.7859 (2)0.71099 (11)1.14178 (11)0.0269 (7)
H14D0.74510.72931.16110.032*
C15D0.7879 (2)0.66872 (12)1.16476 (10)0.0271 (7)
C16D0.7543 (3)0.66291 (13)1.20978 (11)0.0330 (8)
C17D0.7475 (3)0.62339 (13)1.22849 (12)0.0377 (9)
H17D0.72460.61971.25900.045*
C18D0.7746 (3)0.58907 (13)1.20216 (12)0.0353 (8)
C19D0.8114 (2)0.59367 (11)1.15822 (11)0.0275 (7)
C20D0.8168 (2)0.63369 (11)1.14096 (10)0.0261 (7)
H20D0.84180.63741.11090.031*
C21D0.8465 (3)0.55645 (11)1.13036 (11)0.0291 (7)
H21D0.82300.53091.14610.035*
C22D0.8051 (2)0.55628 (10)1.08138 (10)0.0262 (7)
C23D0.7085 (2)0.55013 (11)1.07421 (11)0.0273 (7)
C24D0.6699 (2)0.54738 (11)1.02982 (11)0.0268 (7)
H24D0.60410.54271.02560.032*
C25D0.7285 (2)0.55150 (11)0.99182 (11)0.0240 (7)
C26D0.8247 (2)0.55976 (11)0.99720 (11)0.0241 (7)
C27D0.8603 (2)0.56165 (10)1.04224 (11)0.0252 (7)
H27D0.92590.56691.04650.030*
C28D0.8848 (2)0.56808 (11)0.95450 (11)0.0246 (7)
H28D0.87630.54430.93260.030*
C29D0.8370 (3)0.57293 (14)0.81022 (12)0.0431 (10)
H29J0.77150.58190.80500.065*
H29K0.84530.54480.79800.065*
H29L0.87990.59200.79450.065*
C30D0.6645 (3)0.72198 (13)0.86260 (13)0.0355 (8)
H30G0.64980.75160.85720.043*
H30H0.63750.71400.89270.043*
C31D0.6195 (3)0.69637 (13)0.82514 (15)0.0428 (10)
C32D0.4737 (5)0.6647 (2)0.8036 (2)0.090 (2)
H32J0.46770.68020.77450.136*
H32K0.41070.65980.81630.136*
H32L0.50490.63810.79780.136*
C33D0.8841 (2)0.74125 (11)0.97000 (11)0.0270 (7)
H33G0.92400.72470.99140.032*
H33H0.91580.74150.93970.032*
C34D0.8800 (2)0.78596 (12)0.98813 (12)0.0304 (7)
H34G0.84480.80350.96580.036*
H34H0.84570.78651.01780.036*
C35D0.9782 (3)0.80352 (11)0.99530 (13)0.0301 (8)
C36D1.0259 (3)0.82269 (13)0.95902 (14)0.0419 (9)
H36D0.99540.82630.92990.050*
C37D1.1190 (3)0.83655 (15)0.96579 (16)0.0513 (11)
H37D1.15190.84890.94080.062*
C38D1.1633 (3)0.83252 (14)1.00781 (17)0.0482 (11)
H38D1.22610.84231.01200.058*
C39D1.1164 (3)0.81424 (15)1.04392 (16)0.0477 (10)
H39D1.14690.81151.07320.057*
C40D1.0241 (3)0.79977 (14)1.03774 (14)0.0397 (9)
H40D0.99230.78721.06290.048*
C41D0.5119 (3)0.67344 (15)0.96403 (13)0.0423 (10)
H41J0.51340.64640.97950.063*
H41K0.49330.66970.93160.063*
H41L0.46610.69150.97930.063*
C42D0.5611 (3)0.64925 (11)1.14234 (13)0.0320 (8)
H42G0.61570.63001.14320.038*
H42H0.51820.64031.11700.038*
C43D0.5093 (3)0.64697 (13)1.18770 (13)0.0371 (9)
C44D0.4151 (4)0.68332 (18)1.24156 (17)0.0702 (16)
H44J0.35520.66891.23550.105*
H44K0.40220.71211.25050.105*
H44L0.44930.66931.26660.105*
C45D0.8834 (3)0.73162 (12)1.13942 (11)0.0304 (8)
H45G0.92790.71271.12370.037*
H45H0.87850.75731.12080.037*
C46D0.9228 (3)0.74229 (16)1.18744 (13)0.0471 (11)
H46G0.87280.75611.20560.057*
H46H0.94060.71641.20370.057*
C47D1.0080 (3)0.77037 (16)1.18500 (12)0.0456 (11)
C48D0.9991 (4)0.81137 (17)1.17239 (15)0.0546 (12)
H48D0.93840.82161.16370.065*
C49D1.0755 (4)0.83820 (19)1.17188 (18)0.0640 (14)
H49D1.06720.86651.16340.077*
C50D1.1646 (4)0.8232 (2)1.18391 (16)0.0617 (14)
H50D1.21790.84111.18330.074*
C51D1.1753 (3)0.78279 (19)1.19651 (14)0.0546 (13)
H51D1.23600.77271.20540.066*
C52D1.0980 (3)0.75608 (17)1.19643 (13)0.0500 (11)
H52D1.10680.72771.20430.060*
C53D0.6941 (5)0.69408 (19)1.27797 (13)0.0715 (18)
H53J0.63630.67731.27760.107*
H53K0.68020.72161.29060.107*
H53L0.74220.68041.29730.107*
C54D0.6951 (4)0.54023 (18)1.25043 (16)0.0583 (13)
H54G0.67030.51211.24400.070*
H54H0.64270.56011.24510.070*
C55D0.7230 (4)0.54227 (17)1.30033 (16)0.0599 (13)
C56D0.8448 (6)0.5573 (3)1.3548 (2)0.110 (3)
H56J0.80610.57711.37200.165*
H56K0.91100.56641.35540.165*
H56L0.84000.52981.36900.165*
C57D0.9557 (3)0.55471 (12)1.13162 (11)0.0329 (8)
H57G0.97770.53331.10960.039*
H57H0.98140.58181.12160.039*
C58D0.9938 (3)0.54457 (18)1.17988 (14)0.0523 (12)
H58G0.96270.56291.20260.063*
H58H0.97670.51561.18760.063*
C59D1.0996 (3)0.54957 (14)1.18446 (13)0.0436 (10)
C60D1.1596 (4)0.52542 (19)1.1591 (2)0.0725 (17)
H60D1.13420.50571.13810.087*
C61D1.2574 (5)0.5293 (3)1.1637 (2)0.099 (2)
H61D1.29750.51131.14690.119*
C62D1.2964 (4)0.5588 (2)1.1921 (2)0.0765 (18)
H62D1.36300.56251.19410.092*
C63D1.2372 (5)0.5823 (2)1.2172 (2)0.0758 (18)
H63D1.26300.60231.23790.091*
C64D1.1388 (4)0.57823 (18)1.21380 (16)0.0617 (14)
H64D1.09910.59541.23190.074*
C65D0.5544 (3)0.54612 (13)1.10817 (13)0.0381 (8)
H65J0.53470.56961.08880.057*
H65K0.52510.54851.13860.057*
H65L0.53440.52011.09350.057*
C66D0.5971 (3)0.55178 (15)0.94016 (13)0.0438 (10)
H66G0.57370.57710.95580.053*
H66H0.56580.52750.95440.053*
C67D0.5703 (3)0.55367 (16)0.88947 (13)0.0485 (11)
C68D0.5984 (4)0.53020 (16)0.81441 (14)0.0506 (12)
H68J0.54260.51220.81290.076*
H68K0.64950.51790.79630.076*
H68L0.58250.55760.80180.076*
C69D0.9912 (2)0.57360 (11)0.96396 (12)0.0302 (7)
H69G1.02000.58500.93560.036*
H69H0.99870.59480.98850.036*
C70D1.0484 (3)0.53524 (13)0.97847 (14)0.0396 (9)
H70G1.02300.52391.00760.047*
H70H1.04250.51350.95440.047*
C71D1.1510 (3)0.54668 (14)0.98517 (17)0.0455 (10)
C72D1.2143 (4)0.5444 (2)0.9493 (2)0.0774 (19)
H72D1.19560.53250.92060.093*
C73D1.3082 (5)0.5601 (3)0.9557 (4)0.114 (3)
H73D1.35220.55960.93110.137*
C74D1.3337 (6)0.5760 (3)0.9986 (5)0.129 (4)
H74D1.39640.58601.00300.155*
C75D1.2723 (5)0.5779 (2)1.0348 (4)0.104 (3)
H75D1.29120.58871.06400.125*
C76D1.1820 (4)0.56335 (17)1.0270 (2)0.0694 (15)
H76D1.13820.56481.05170.083*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.0616 (19)0.0339 (15)0.0263 (12)0.0052 (13)0.0100 (12)0.0060 (11)
O2A0.0409 (15)0.0331 (14)0.0295 (12)0.0001 (11)0.0042 (11)0.0062 (11)
O3A0.065 (2)0.097 (3)0.060 (2)0.000 (2)0.0179 (18)0.033 (2)
O4A0.046 (2)0.067 (2)0.089 (3)0.0014 (17)0.0245 (18)0.008 (2)
O5A0.0232 (13)0.0501 (17)0.0326 (12)0.0078 (12)0.0048 (10)0.0064 (11)
O6A0.0315 (13)0.0301 (13)0.0320 (12)0.0043 (10)0.0110 (10)0.0004 (10)
O7A0.070 (2)0.053 (2)0.0483 (17)0.0019 (17)0.0149 (15)0.0148 (15)
O8A0.0508 (17)0.0421 (17)0.0420 (15)0.0003 (14)0.0229 (13)0.0021 (12)
O9A0.0522 (17)0.0398 (15)0.0232 (12)0.0069 (13)0.0107 (11)0.0041 (11)
O10A0.0555 (18)0.0407 (16)0.0272 (12)0.0047 (13)0.0108 (11)0.0080 (11)
O11A0.066 (3)0.110 (4)0.105 (3)0.031 (2)0.014 (2)0.053 (3)
O12A0.052 (2)0.087 (3)0.0577 (19)0.0113 (18)0.0157 (15)0.0225 (18)
O13A0.0365 (15)0.0507 (17)0.0360 (13)0.0109 (13)0.0164 (11)0.0010 (12)
O14A0.0254 (12)0.0317 (13)0.0342 (12)0.0006 (10)0.0006 (10)0.0061 (10)
O15A0.093 (3)0.117 (4)0.068 (2)0.058 (3)0.039 (2)0.026 (2)
O16A0.0553 (18)0.0403 (17)0.0386 (14)0.0041 (14)0.0009 (12)0.0023 (12)
C1A0.0263 (17)0.0243 (17)0.0242 (15)0.0037 (13)0.0028 (12)0.0003 (12)
C2A0.036 (2)0.0258 (18)0.0258 (16)0.0054 (15)0.0037 (14)0.0038 (13)
C3A0.038 (2)0.036 (2)0.0220 (15)0.0094 (16)0.0015 (13)0.0049 (14)
C4A0.0330 (19)0.0270 (18)0.0241 (15)0.0043 (14)0.0024 (13)0.0020 (13)
C5A0.0229 (16)0.0257 (17)0.0246 (15)0.0066 (13)0.0028 (12)0.0004 (12)
C6A0.0228 (16)0.0276 (17)0.0219 (14)0.0047 (13)0.0006 (12)0.0036 (12)
C7A0.0224 (16)0.0267 (18)0.0215 (14)0.0003 (13)0.0002 (12)0.0021 (12)
C8A0.0234 (17)0.0210 (16)0.0276 (15)0.0009 (13)0.0001 (12)0.0021 (12)
C9A0.0228 (16)0.0268 (17)0.0254 (15)0.0013 (13)0.0015 (12)0.0015 (13)
C10A0.0200 (16)0.0336 (19)0.0331 (17)0.0038 (14)0.0013 (13)0.0002 (14)
C11A0.0224 (16)0.0240 (17)0.0275 (15)0.0058 (13)0.0061 (12)0.0001 (13)
C12A0.0276 (17)0.0210 (16)0.0258 (15)0.0007 (13)0.0027 (13)0.0000 (12)
C13A0.0227 (16)0.0249 (17)0.0254 (15)0.0016 (13)0.0039 (12)0.0010 (12)
C14A0.0306 (18)0.0267 (18)0.0211 (14)0.0041 (14)0.0043 (12)0.0020 (12)
C15A0.0249 (17)0.0290 (18)0.0214 (14)0.0026 (13)0.0011 (12)0.0009 (13)
C16A0.0261 (17)0.036 (2)0.0228 (15)0.0038 (14)0.0034 (13)0.0057 (13)
C17A0.0334 (19)0.040 (2)0.0195 (14)0.0060 (16)0.0042 (13)0.0005 (14)
C18A0.0341 (19)0.034 (2)0.0252 (16)0.0039 (15)0.0037 (14)0.0045 (14)
C19A0.0284 (18)0.0314 (19)0.0238 (15)0.0036 (14)0.0060 (13)0.0022 (13)
C20A0.0292 (18)0.0310 (18)0.0203 (14)0.0050 (14)0.0052 (12)0.0011 (13)
C21A0.035 (2)0.0307 (19)0.0229 (15)0.0027 (15)0.0045 (13)0.0037 (14)
C22A0.0338 (19)0.0231 (17)0.0244 (15)0.0008 (14)0.0049 (13)0.0012 (12)
C23A0.0334 (19)0.0254 (17)0.0329 (17)0.0020 (15)0.0147 (14)0.0012 (14)
C24A0.0241 (17)0.0258 (18)0.0389 (18)0.0025 (14)0.0045 (14)0.0030 (14)
C25A0.0294 (18)0.0206 (16)0.0285 (16)0.0029 (14)0.0027 (13)0.0049 (13)
C26A0.0235 (16)0.0210 (17)0.0282 (15)0.0003 (13)0.0051 (13)0.0011 (13)
C27A0.0253 (17)0.0218 (16)0.0281 (16)0.0020 (13)0.0033 (13)0.0004 (13)
C28A0.0287 (17)0.0241 (17)0.0227 (14)0.0011 (14)0.0067 (12)0.0007 (12)
C29A0.119 (5)0.066 (3)0.027 (2)0.030 (3)0.011 (2)0.005 (2)
C30A0.036 (2)0.042 (2)0.0353 (19)0.0046 (17)0.0044 (16)0.0043 (16)
C31A0.049 (3)0.046 (3)0.047 (2)0.002 (2)0.017 (2)0.000 (2)
C32A0.073 (4)0.094 (5)0.135 (6)0.008 (4)0.052 (4)0.028 (5)
C33A0.0304 (18)0.0241 (17)0.0285 (16)0.0034 (14)0.0034 (13)0.0043 (13)
C34A0.0307 (19)0.0257 (18)0.0351 (18)0.0011 (15)0.0023 (14)0.0007 (14)
C35A0.0308 (19)0.0228 (17)0.0327 (17)0.0005 (14)0.0014 (14)0.0020 (14)
C36A0.041 (2)0.035 (2)0.0365 (19)0.0097 (17)0.0041 (16)0.0005 (16)
C37A0.045 (2)0.039 (2)0.052 (2)0.0129 (19)0.017 (2)0.0047 (19)
C38A0.030 (2)0.039 (2)0.066 (3)0.0053 (17)0.0024 (19)0.012 (2)
C39A0.037 (2)0.052 (3)0.044 (2)0.0019 (19)0.0063 (18)0.0036 (19)
C40A0.036 (2)0.049 (3)0.0348 (19)0.0043 (18)0.0003 (16)0.0030 (18)
C41A0.026 (2)0.064 (3)0.040 (2)0.0049 (19)0.0072 (16)0.0056 (19)
C42A0.031 (2)0.033 (2)0.0361 (18)0.0053 (16)0.0028 (15)0.0012 (15)
C43A0.036 (2)0.044 (2)0.0338 (18)0.0089 (18)0.0039 (15)0.0041 (17)
C44A0.076 (4)0.057 (3)0.049 (3)0.004 (3)0.031 (2)0.006 (2)
C45A0.0333 (19)0.0297 (19)0.0240 (15)0.0063 (15)0.0011 (13)0.0007 (13)
C46A0.053 (3)0.061 (3)0.0273 (18)0.026 (2)0.0011 (17)0.0036 (18)
C47A0.049 (2)0.055 (3)0.0234 (17)0.019 (2)0.0064 (16)0.0111 (17)
C48A0.053 (3)0.067 (3)0.0286 (19)0.001 (2)0.0096 (18)0.0141 (19)
C49A0.040 (3)0.097 (4)0.035 (2)0.006 (3)0.0115 (18)0.019 (2)
C50A0.053 (3)0.082 (4)0.060 (3)0.027 (3)0.007 (2)0.004 (3)
C51A0.068 (4)0.056 (3)0.075 (3)0.023 (3)0.007 (3)0.000 (3)
C52A0.044 (3)0.060 (3)0.057 (3)0.012 (2)0.002 (2)0.001 (2)
C53A0.087 (4)0.063 (3)0.0236 (18)0.026 (3)0.011 (2)0.0047 (19)
C54A0.046 (2)0.045 (2)0.0312 (18)0.0036 (19)0.0042 (16)0.0079 (16)
C55A0.057 (3)0.037 (2)0.048 (2)0.013 (2)0.018 (2)0.0044 (19)
C56A0.056 (3)0.092 (4)0.079 (4)0.010 (3)0.022 (3)0.011 (3)
C57A0.0343 (19)0.038 (2)0.0249 (15)0.0016 (16)0.0021 (13)0.0023 (14)
C58A0.043 (2)0.057 (3)0.0262 (17)0.003 (2)0.0016 (15)0.0044 (17)
C59A0.038 (2)0.051 (2)0.0246 (16)0.0087 (18)0.0034 (14)0.0052 (16)
C60A0.041 (2)0.061 (3)0.042 (2)0.011 (2)0.0067 (17)0.009 (2)
C61A0.040 (3)0.084 (4)0.059 (3)0.007 (3)0.011 (2)0.007 (3)
C62A0.047 (3)0.101 (5)0.044 (3)0.013 (3)0.006 (2)0.001 (3)
C63A0.069 (4)0.092 (5)0.046 (3)0.048 (3)0.003 (2)0.007 (3)
C64A0.063 (3)0.048 (3)0.045 (2)0.014 (2)0.005 (2)0.0042 (19)
C65A0.040 (2)0.043 (2)0.053 (2)0.0069 (18)0.0228 (19)0.0059 (18)
C66A0.037 (2)0.073 (3)0.041 (2)0.015 (2)0.0050 (17)0.010 (2)
C67A0.049 (3)0.057 (3)0.045 (2)0.012 (2)0.0112 (19)0.009 (2)
C68A0.100 (4)0.056 (3)0.042 (2)0.011 (3)0.008 (3)0.000 (2)
C69A0.0291 (18)0.0290 (18)0.0306 (17)0.0011 (15)0.0042 (13)0.0018 (14)
C70A0.0302 (19)0.032 (2)0.0411 (19)0.0009 (15)0.0042 (15)0.0011 (15)
C71A0.033 (2)0.038 (2)0.0382 (19)0.0004 (17)0.0006 (15)0.0072 (16)
C72A0.045 (2)0.051 (3)0.046 (2)0.006 (2)0.0045 (18)0.0000 (19)
C73A0.047 (3)0.064 (3)0.053 (3)0.010 (2)0.014 (2)0.004 (2)
C74A0.036 (2)0.074 (4)0.076 (3)0.018 (2)0.012 (2)0.025 (3)
C75A0.035 (2)0.099 (4)0.055 (3)0.006 (3)0.003 (2)0.019 (3)
C76A0.036 (2)0.077 (3)0.040 (2)0.000 (2)0.0025 (17)0.002 (2)
O1B0.0579 (18)0.0345 (15)0.0222 (12)0.0081 (13)0.0111 (11)0.0023 (10)
O2B0.0559 (18)0.0388 (15)0.0286 (12)0.0081 (13)0.0062 (11)0.0121 (11)
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O4D0.048 (2)0.062 (2)0.070 (2)0.0097 (16)0.0229 (16)0.0108 (17)
O5D0.0229 (12)0.0432 (15)0.0266 (11)0.0001 (11)0.0054 (9)0.0046 (10)
O6D0.0314 (13)0.0247 (12)0.0291 (12)0.0022 (10)0.0083 (10)0.0040 (9)
O7D0.066 (2)0.0456 (19)0.0582 (19)0.0045 (16)0.0135 (16)0.0159 (15)
O8D0.068 (2)0.0372 (16)0.0415 (15)0.0041 (15)0.0246 (14)0.0015 (12)
O9D0.068 (2)0.0470 (18)0.0229 (13)0.0121 (15)0.0080 (12)0.0029 (12)
O10D0.066 (2)0.0449 (17)0.0290 (13)0.0021 (15)0.0100 (12)0.0124 (12)
O11D0.129 (4)0.209 (7)0.051 (2)0.071 (4)0.021 (2)0.029 (3)
O12D0.073 (3)0.113 (3)0.0442 (18)0.001 (2)0.0042 (17)0.015 (2)
O13D0.0304 (13)0.0445 (15)0.0282 (11)0.0058 (11)0.0070 (10)0.0016 (11)
O14D0.0252 (12)0.0397 (14)0.0230 (10)0.0041 (11)0.0026 (9)0.0024 (10)
O15D0.058 (2)0.146 (4)0.0466 (18)0.047 (2)0.0134 (15)0.001 (2)
O16D0.0404 (15)0.0494 (17)0.0273 (12)0.0010 (12)0.0043 (11)0.0002 (11)
C1D0.0221 (16)0.0267 (17)0.0237 (15)0.0009 (13)0.0016 (12)0.0013 (13)
C2D0.0270 (17)0.0270 (17)0.0229 (15)0.0047 (14)0.0023 (12)0.0043 (13)
C3D0.0300 (18)0.035 (2)0.0195 (14)0.0033 (15)0.0002 (12)0.0009 (13)
C4D0.0241 (17)0.0290 (18)0.0243 (15)0.0009 (14)0.0033 (13)0.0034 (13)
C5D0.0214 (16)0.0286 (18)0.0232 (15)0.0005 (14)0.0016 (12)0.0041 (13)
C6D0.0239 (16)0.0265 (17)0.0211 (14)0.0002 (13)0.0005 (12)0.0012 (12)
C7D0.0233 (16)0.0225 (16)0.0246 (15)0.0000 (13)0.0001 (12)0.0008 (12)
C8D0.0224 (16)0.0231 (16)0.0221 (14)0.0048 (13)0.0009 (12)0.0028 (12)
C9D0.0261 (17)0.0245 (17)0.0261 (15)0.0045 (13)0.0028 (13)0.0040 (12)
C10D0.0200 (16)0.0292 (18)0.0305 (16)0.0040 (14)0.0009 (13)0.0034 (14)
C11D0.0268 (17)0.0197 (16)0.0283 (16)0.0042 (13)0.0017 (13)0.0026 (12)
C12D0.0268 (17)0.0228 (16)0.0243 (15)0.0026 (13)0.0024 (12)0.0055 (12)
C13D0.0219 (16)0.0238 (17)0.0270 (15)0.0026 (13)0.0016 (12)0.0028 (12)
C14D0.0258 (17)0.0319 (19)0.0230 (15)0.0014 (14)0.0027 (12)0.0063 (13)
C15D0.0230 (17)0.037 (2)0.0208 (14)0.0003 (14)0.0047 (12)0.0010 (13)
C16D0.035 (2)0.042 (2)0.0217 (15)0.0047 (16)0.0028 (14)0.0036 (14)
C17D0.048 (2)0.047 (2)0.0184 (15)0.0031 (18)0.0027 (15)0.0019 (15)
C18D0.039 (2)0.041 (2)0.0265 (17)0.0034 (17)0.0027 (15)0.0056 (15)
C19D0.0260 (17)0.0311 (19)0.0254 (15)0.0019 (14)0.0033 (13)0.0017 (13)
C20D0.0233 (17)0.0368 (19)0.0183 (14)0.0016 (14)0.0002 (12)0.0001 (13)
C21D0.0356 (19)0.0293 (19)0.0223 (15)0.0037 (15)0.0031 (13)0.0020 (13)
C22D0.0327 (18)0.0239 (17)0.0220 (14)0.0018 (14)0.0016 (13)0.0029 (12)
C23D0.0323 (18)0.0238 (17)0.0258 (15)0.0012 (14)0.0070 (13)0.0009 (13)
C24D0.0238 (17)0.0281 (18)0.0285 (15)0.0029 (14)0.0008 (13)0.0016 (14)
C25D0.0265 (17)0.0207 (16)0.0248 (15)0.0012 (13)0.0007 (12)0.0010 (12)
C26D0.0277 (18)0.0223 (17)0.0223 (14)0.0032 (13)0.0015 (12)0.0006 (12)
C27D0.0234 (17)0.0226 (17)0.0296 (16)0.0018 (13)0.0007 (13)0.0012 (13)
C28D0.0268 (17)0.0235 (17)0.0237 (15)0.0009 (13)0.0036 (12)0.0004 (12)
C29D0.060 (3)0.043 (2)0.0259 (17)0.003 (2)0.0002 (17)0.0114 (16)
C30D0.034 (2)0.038 (2)0.0341 (18)0.0073 (16)0.0109 (15)0.0002 (15)
C31D0.049 (3)0.035 (2)0.044 (2)0.0111 (19)0.0204 (19)0.0037 (17)
C32D0.093 (5)0.069 (4)0.109 (5)0.023 (3)0.054 (4)0.012 (4)
C33D0.0239 (17)0.028 (2)0.0289 (17)0.0025 (14)0.0026 (13)0.0038 (13)
C34D0.0234 (17)0.033 (2)0.0349 (17)0.0020 (14)0.0003 (14)0.0050 (15)
C35D0.031 (2)0.0220 (18)0.0370 (18)0.0012 (15)0.0045 (15)0.0025 (14)
C36D0.047 (2)0.040 (2)0.039 (2)0.0071 (18)0.0044 (17)0.0002 (17)
C37D0.056 (3)0.042 (2)0.057 (3)0.020 (2)0.016 (2)0.004 (2)
C38D0.032 (2)0.044 (2)0.069 (3)0.0080 (18)0.005 (2)0.019 (2)
C39D0.035 (2)0.058 (3)0.050 (2)0.003 (2)0.0036 (19)0.007 (2)
C40D0.037 (2)0.045 (2)0.0376 (19)0.0045 (18)0.0005 (16)0.0009 (17)
C41D0.035 (2)0.055 (3)0.037 (2)0.0089 (18)0.0090 (16)0.0075 (18)
C42D0.033 (2)0.0240 (18)0.0389 (19)0.0015 (15)0.0015 (15)0.0012 (14)
C43D0.042 (2)0.036 (2)0.0335 (18)0.0058 (17)0.0001 (16)0.0018 (16)
C44D0.098 (4)0.063 (3)0.051 (3)0.007 (3)0.046 (3)0.003 (2)
C45D0.0308 (19)0.036 (2)0.0248 (16)0.0055 (15)0.0026 (13)0.0015 (14)
C46D0.047 (3)0.064 (3)0.0298 (19)0.022 (2)0.0068 (16)0.0006 (18)
C47D0.047 (3)0.066 (3)0.0231 (17)0.019 (2)0.0017 (16)0.0126 (18)
C48D0.050 (3)0.070 (3)0.044 (2)0.014 (2)0.006 (2)0.001 (2)
C49D0.061 (3)0.068 (4)0.063 (3)0.026 (3)0.003 (2)0.007 (3)
C50D0.051 (3)0.088 (4)0.046 (3)0.028 (3)0.005 (2)0.007 (3)
C51D0.038 (2)0.091 (4)0.035 (2)0.016 (2)0.0099 (17)0.019 (2)
C52D0.051 (3)0.067 (3)0.032 (2)0.005 (2)0.0058 (18)0.0172 (19)
C53D0.115 (5)0.083 (4)0.0167 (18)0.048 (3)0.010 (2)0.002 (2)
C54D0.066 (3)0.056 (3)0.052 (3)0.018 (3)0.002 (2)0.012 (2)
C55D0.079 (4)0.057 (3)0.043 (2)0.010 (3)0.013 (2)0.013 (2)
C56D0.133 (7)0.141 (7)0.054 (3)0.009 (5)0.038 (4)0.003 (4)
C57D0.035 (2)0.036 (2)0.0270 (16)0.0012 (16)0.0061 (14)0.0039 (14)
C58D0.039 (2)0.078 (3)0.039 (2)0.000 (2)0.0046 (17)0.018 (2)
C59D0.049 (2)0.046 (2)0.0364 (19)0.0013 (19)0.0108 (17)0.0086 (17)
C60D0.056 (3)0.077 (4)0.084 (4)0.013 (3)0.028 (3)0.038 (3)
C61D0.058 (4)0.143 (7)0.096 (5)0.032 (4)0.011 (3)0.041 (5)
C62D0.047 (3)0.118 (6)0.065 (3)0.014 (3)0.017 (2)0.003 (3)
C63D0.087 (4)0.076 (4)0.064 (3)0.024 (3)0.038 (3)0.002 (3)
C64D0.069 (3)0.073 (4)0.043 (2)0.010 (3)0.018 (2)0.010 (2)
C65D0.037 (2)0.037 (2)0.0407 (19)0.0032 (17)0.0104 (16)0.0077 (16)
C66D0.035 (2)0.062 (3)0.0344 (18)0.0153 (19)0.0014 (15)0.0046 (18)
C67D0.042 (2)0.071 (3)0.0325 (19)0.010 (2)0.0041 (17)0.0015 (19)
C68D0.059 (3)0.058 (3)0.034 (2)0.007 (2)0.0142 (19)0.0001 (19)
C69D0.0284 (18)0.0288 (18)0.0337 (17)0.0024 (15)0.0088 (14)0.0054 (14)
C70D0.036 (2)0.036 (2)0.046 (2)0.0039 (17)0.0048 (17)0.0035 (17)
C71D0.029 (2)0.033 (2)0.075 (3)0.0055 (17)0.0044 (19)0.011 (2)
C72D0.046 (3)0.093 (5)0.094 (4)0.018 (3)0.025 (3)0.043 (4)
C73D0.046 (4)0.113 (7)0.185 (9)0.029 (4)0.048 (5)0.078 (7)
C74D0.047 (4)0.083 (6)0.256 (13)0.013 (4)0.005 (6)0.038 (7)
C75D0.047 (3)0.058 (4)0.207 (9)0.004 (3)0.024 (5)0.017 (5)
C76D0.037 (3)0.052 (3)0.118 (5)0.005 (2)0.005 (3)0.020 (3)
Geometric parameters (Å, °) top
O1A—C2A1.373 (4)O1C—C2C1.381 (4)
O1A—C29A1.430 (5)O1C—C29C1.439 (5)
O2A—C4A1.398 (4)O2C—C4C1.394 (4)
O2A—C30A1.425 (5)O2C—C30C1.431 (5)
O3A—C31A1.196 (6)O3C—C31C1.177 (6)
O4A—C31A1.341 (6)O4C—C31C1.354 (6)
O4A—C32A1.452 (7)O4C—C32C1.454 (6)
O5A—C9A1.375 (4)O5C—C9C1.375 (4)
O5A—C41A1.412 (4)O5C—C41C1.433 (5)
O6A—C11A1.393 (4)O6C—C11C1.388 (4)
O6A—C42A1.415 (4)O6C—C42C1.425 (5)
O7A—C43A1.209 (5)O7C—C43C1.201 (5)
O8A—C43A1.316 (5)O8C—C43C1.333 (6)
O8A—C44A1.443 (5)O8C—C44C1.458 (6)
O9A—C16A1.362 (4)O9C—C16C1.374 (4)
O9A—C53A1.412 (4)O9C—C53C1.403 (5)
O10A—C18A1.383 (5)C54C—C55C1.428 (8)
O10A—C54A1.426 (4)C54C—O10C1.444 (6)
O11A—C55A1.197 (6)C54C—H54E0.9900
O12A—C55A1.289 (5)C54C—H54F0.9900
O12A—C56A1.454 (6)O11C—C55C1.166 (7)
O13A—C23A1.375 (4)O12C—C55C1.338 (8)
O13A—C65A1.426 (5)O12C—C56C1.536 (8)
O14A—C25A1.382 (4)O13C—C23C1.373 (4)
O14A—C66A1.396 (5)O13C—C65C1.427 (5)
O15A—C67A1.196 (6)O14C—C25C1.399 (4)
O16A—C67A1.314 (5)O14C—C66C1.402 (6)
O16A—C68A1.441 (5)O15C—C67C1.193 (6)
C1A—C6A1.393 (5)O16C—C67C1.337 (6)
C1A—C2A1.404 (4)O16C—C68C1.455 (5)
C1A—C28A1.529 (5)C1C—C6C1.393 (5)
C2A—C3A1.377 (5)C1C—C2C1.403 (5)
C3A—C4A1.392 (5)C1C—C28C1.517 (5)
C3A—H3A0.9500C2C—C3C1.372 (5)
C4A—C5A1.395 (4)C3C—C4C1.390 (5)
C5A—C6A1.393 (5)C3C—H3C0.9500
C5A—C7A1.524 (5)C4C—C5C1.397 (4)
C6A—H6A0.9500C5C—C6C1.382 (5)
C7A—C8A1.528 (4)C5C—C7C1.534 (4)
C7A—C33A1.553 (5)C6C—H6C0.9500
C7A—H7A1.0000C7C—C8C1.518 (5)
C8A—C13A1.393 (4)C7C—C33C1.532 (5)
C8A—C9A1.401 (5)C7C—H7C1.0000
C9A—C10A1.391 (5)C8C—C13C1.388 (4)
C10A—C11A1.388 (5)C8C—C9C1.405 (5)
C10A—H10A0.9500C9C—C10C1.381 (5)
C11A—C12A1.390 (5)C10C—C11C1.388 (5)
C12A—C13A1.409 (4)C10C—H10C0.9500
C12A—C14A1.511 (4)C11C—C12C1.389 (5)
C13A—H13A0.9500C12C—C13C1.398 (5)
C14A—C15A1.513 (5)C12C—C14C1.516 (4)
C14A—C45A1.546 (5)C13C—H13C0.9500
C14A—H14A1.0000C14C—C15C1.514 (5)
C15A—C20A1.397 (5)C14C—C45C1.535 (5)
C15A—C16A1.400 (4)C14C—H14C1.0000
C16A—C17A1.393 (5)C15C—C16C1.396 (5)
C17A—C18A1.387 (5)C15C—C20C1.397 (5)
C17A—H17A0.9500C16C—C17C1.381 (5)
C18A—C19A1.405 (4)C17C—C18C1.393 (5)
C19A—C20A1.384 (5)C17C—H17C0.9500
C19A—C21A1.518 (5)C18C—O10C1.387 (5)
C20A—H20A0.9500C18C—C19C1.395 (5)
C21A—C57A1.531 (5)C19C—C20C1.388 (5)
C21A—C22A1.534 (5)C19C—C21C1.519 (5)
C21A—H21A1.0000C20C—H20C0.9500
C22A—C27A1.393 (4)C21C—C22C1.519 (5)
C22A—C23A1.397 (5)C21C—C57C1.528 (5)
C23A—C24A1.395 (5)C21C—H21C1.0000
C24A—C25A1.383 (5)C22C—C27C1.394 (5)
C24A—H24A0.9500C22C—C23C1.402 (5)
C25A—C26A1.398 (5)C23C—C24C1.397 (5)
C26A—C27A1.395 (5)C24C—C25C1.384 (5)
C26A—C28A1.522 (4)C24C—H24C0.9500
C27A—H27A0.9500C25C—C26C1.397 (5)
C28A—C69A1.543 (5)C26C—C27C1.401 (5)
C28A—H28A1.0000C26C—C28C1.517 (4)
C29A—H29A0.9800C27C—H27C0.9500
C29A—H29B0.9800C28C—C69C1.548 (5)
C29A—H29C0.9800C28C—H28C1.0000
C30A—C31A1.500 (6)C29C—H29G0.9800
C30A—H30A0.9900C29C—H29H0.9800
C30A—H30B0.9900C29C—H29I0.9800
C32A—H32A0.9800C30C—C31C1.521 (6)
C32A—H32B0.9800C30C—H30E0.9900
C32A—H32C0.9800C30C—H30F0.9900
C33A—C34A1.535 (5)C32C—H32G0.9800
C33A—H33A0.9900C32C—H32H0.9800
C33A—H33B0.9900C32C—H32I0.9800
C34A—C35A1.508 (5)C33C—C34C1.537 (5)
C34A—H34A0.9900C33C—H33E0.9900
C34A—H34B0.9900C33C—H33F0.9900
C35A—C40A1.387 (5)C34C—C35C1.521 (5)
C35A—C36A1.397 (5)C34C—H34E0.9900
C36A—C37A1.378 (6)C34C—H34F0.9900
C36A—H36A0.9500C35C—C40C1.370 (5)
C37A—C38A1.380 (6)C35C—C36C1.387 (6)
C37A—H37A0.9500C36C—C37C1.389 (7)
C38A—C39A1.370 (6)C36C—H36C0.9500
C38A—H38A0.9500C37C—C38C1.360 (7)
C39A—C40A1.391 (6)C37C—H37C0.9500
C39A—H39A0.9500C38C—C39C1.373 (7)
C40A—H40A0.9500C38C—H38C0.9500
C41A—H41A0.9800C39C—C40C1.395 (6)
C41A—H41B0.9800C39C—H39C0.9500
C41A—H41C0.9800C40C—H40C0.9500
C42A—C43A1.513 (5)C41C—H41G0.9800
C42A—H42A0.9900C41C—H41H0.9800
C42A—H42B0.9900C41C—H41I0.9800
C44A—H44A0.9800C42C—C43C1.508 (6)
C44A—H44B0.9800C42C—H42E0.9900
C44A—H44C0.9800C42C—H42F0.9900
C45A—C46A1.534 (5)C44C—H44G0.9800
C45A—H45A0.9900C44C—H44H0.9800
C45A—H45B0.9900C44C—H44I0.9800
C46A—C47A1.500 (6)C45C—C46C1.524 (5)
C46A—H46A0.9900C45C—H45E0.9900
C46A—H46B0.9900C45C—H45F0.9900
C47A—C48A1.390 (7)C46C—C47C1.521 (6)
C47A—C52A1.393 (7)C46C—H46E0.9900
C48A—C49A1.388 (7)C46C—H46F0.9900
C48A—H48A0.9500C47C—C52C1.374 (7)
C49A—C50A1.365 (8)C47C—C48C1.381 (7)
C49A—H49A0.9500C48C—C49C1.377 (7)
C50A—C51A1.372 (8)C48C—H48C0.9500
C50A—H50A0.9500C49C—C50C1.377 (8)
C51A—C52A1.372 (7)C49C—H49C0.9500
C51A—H51A0.9500C50C—C51C1.357 (8)
C52A—H52A0.9500C50C—H50C0.9500
C53A—H53A0.9800C51C—C52C1.390 (7)
C53A—H53B0.9800C51C—H51C0.9500
C53A—H53C0.9800C52C—H52C0.9500
C54A—C55A1.503 (6)C53C—H53G0.9800
C54A—H54A0.9900C53C—H53H0.9800
C54A—H54B0.9900C53C—H53I0.9800
C56A—H56A0.9800C56C—H56G0.9800
C56A—H56B0.9800C56C—H56H0.9800
C56A—H56C0.9800C56C—H56I0.9800
C57A—C58A1.532 (5)C57C—C58C1.527 (5)
C57A—H57A0.9900C57C—H57E0.9900
C57A—H57B0.9900C57C—H57F0.9900
C58A—C59A1.496 (6)C58C—C59C1.508 (6)
C58A—H58A0.9900C58C—H58E0.9900
C58A—H58B0.9900C58C—H58F0.9900
C59A—C60A1.373 (7)C59C—C60C1.368 (7)
C59A—C64A1.398 (6)C59C—C64C1.392 (6)
C60A—C61A1.406 (6)C60C—C61C1.387 (7)
C60A—H60A0.9500C60C—H60C0.9500
C61A—C62A1.354 (8)C61C—C62C1.370 (9)
C61A—H61A0.9500C61C—H61C0.9500
C62A—C63A1.360 (9)C62C—C63C1.373 (10)
C62A—H62A0.9500C62C—H62C0.9500
C63A—C64A1.397 (8)C63C—C64C1.371 (9)
C63A—H63A0.9500C63C—H63C0.9500
C64A—H64A0.9500C64C—H64C0.9500
C65A—H65A0.9800C65C—H65G0.9800
C65A—H65B0.9800C65C—H65H0.9800
C65A—H65C0.9800C65C—H65I0.9800
C66A—C67A1.513 (6)C66C—C67C1.485 (6)
C66A—H66A0.9900C66C—H66E0.9900
C66A—H66B0.9900C66C—H66F0.9900
C68A—H68A0.9800C68C—H68G0.9800
C68A—H68B0.9800C68C—H68H0.9800
C68A—H68C0.9800C68C—H68I0.9800
C69A—C70A1.542 (5)C69C—C70C1.539 (5)
C69A—H69A0.9900C69C—H69E0.9900
C69A—H69B0.9900C69C—H69F0.9900
C70A—C71A1.509 (5)C70C—C71C1.498 (6)
C70A—H70A0.9900C70C—H70E0.9900
C70A—H70B0.9900C70C—H70F0.9900
C71A—C76A1.376 (6)C71C—C72C1.384 (7)
C71A—C72A1.405 (6)C71C—C76C1.391 (7)
C72A—C73A1.388 (6)C72C—C73C1.380 (8)
C72A—H72A0.9500C72C—H72C0.9500
C73A—C74A1.379 (7)C73C—C74C1.384 (13)
C73A—H73A0.9500C73C—H73C0.9500
C74A—C75A1.374 (8)C74C—C75C1.394 (13)
C74A—H74A0.9500C74C—H74C0.9500
C75A—C76A1.407 (7)C75C—C76C1.394 (9)
C75A—H75A0.9500C75C—H75C0.9500
C76A—H76A0.9500C76C—H76C0.9500
O1B—C2B1.380 (4)O1D—C2D1.370 (4)
O1B—C29B1.425 (4)O1D—C29D1.429 (4)
O2B—C4B1.380 (4)O2D—C4D1.394 (4)
O2B—C30B1.426 (4)O2D—C30D1.436 (4)
O3B—C31B1.202 (5)O3D—C31D1.190 (5)
O4B—C31B1.317 (5)O4D—C31D1.334 (6)
O4B—C32B1.425 (7)O4D—C32D1.453 (6)
O5B—C9B1.360 (4)O5D—C9D1.378 (4)
O5B—C41B1.420 (5)O5D—C41D1.421 (5)
O6B—C11B1.389 (4)O6D—C11D1.396 (4)
O6B—C42B1.433 (5)O6D—C42D1.423 (4)
O7B—C43B1.209 (7)O7D—C43D1.203 (5)
O8B—C43B1.303 (7)O8D—C43D1.325 (5)
O8B—C44B1.461 (6)O8D—C44D1.448 (5)
O9B—C16B1.375 (4)O9D—C16D1.372 (5)
O9B—C53B1.414 (5)O9D—C53D1.403 (5)
O10B—C18B1.397 (4)O10D—C18D1.384 (5)
O10B—C54B1.420 (5)O10D—C54D1.409 (5)
O11B—C55B1.178 (6)O11D—C55D1.176 (6)
O12B—C55B1.346 (7)O12D—C55D1.326 (7)
O12B—C56B1.444 (8)O12D—C56D1.466 (6)
O13B—C23B1.371 (4)O13D—C23D1.378 (4)
O13B—C65B1.415 (5)O13D—C65D1.420 (5)
O14B—C25B1.398 (4)O14D—C25D1.378 (4)
O14B—C66B1.416 (5)O14D—C66D1.402 (4)
O15B—C67B1.190 (5)O15D—C67D1.212 (5)
O16B—C67B1.316 (5)O16D—C67D1.304 (5)
O16B—C68B1.468 (5)O16D—C68D1.459 (4)
C1B—C6B1.386 (5)C1D—C6D1.383 (5)
C1B—C2B1.394 (4)C1D—C2D1.416 (4)
C1B—C28B1.528 (5)C1D—C28D1.519 (5)
C2B—C3B1.392 (5)C2D—C3D1.379 (5)
C3B—C4B1.396 (5)C3D—C4D1.393 (5)
C3B—H3B0.9500C3D—H3D0.9500
C4B—C5B1.401 (4)C4D—C5D1.398 (4)
C5B—C6B1.387 (5)C5D—C6D1.395 (5)
C5B—C7B1.519 (5)C5D—C7D1.521 (5)
C6B—H6B0.9500C6D—H6D0.9500
C7B—C8B1.528 (4)C7D—C8D1.530 (4)
C7B—C33B1.537 (5)C7D—C33D1.542 (5)
C7B—H7B1.0000C7D—H7D1.0000
C8B—C13B1.383 (4)C8D—C9D1.393 (5)
C8B—C9B1.406 (5)C8D—C13D1.399 (4)
C9B—C10B1.385 (5)C9D—C10D1.388 (5)
C10B—C11B1.390 (5)C10D—C11D1.387 (5)
C10B—H10B0.9500C10D—H10D0.9500
C11B—C12B1.391 (5)C11D—C12D1.381 (5)
C12B—C13B1.401 (5)C12D—C13D1.394 (4)
C12B—C14B1.517 (4)C12D—C14D1.533 (4)
C13B—H13B0.9500C13D—H13D0.9500
C14B—C15B1.527 (5)C14D—C15D1.516 (5)
C14B—C45B1.535 (5)C14D—C45D1.533 (5)
C14B—H14B1.0000C14D—H14D1.0000
C15B—C20B1.381 (5)C15D—C20D1.386 (5)
C15B—C16B1.402 (4)C15D—C16D1.404 (5)
C16B—C17B1.387 (5)C16D—C17D1.388 (6)
C17B—C18B1.394 (5)C17D—C18D1.398 (6)
C17B—H17B0.9500C17D—H17D0.9500
C18B—C19B1.396 (4)C18D—C19D1.387 (5)
C19B—C20B1.398 (5)C19D—C20D1.386 (5)
C19B—C21B1.525 (5)C19D—C21D1.530 (5)
C20B—H20B0.9500C20D—H20D0.9500
C21B—C22B1.521 (4)C21D—C22D1.528 (4)
C21B—C57B1.544 (5)C21D—C57D1.546 (5)
C21B—H21B1.0000C21D—H21D1.0000
C22B—C27B1.396 (4)C22D—C27D1.392 (5)
C22B—C23B1.408 (5)C22D—C23D1.394 (5)
C23B—C24B1.383 (5)C23D—C24D1.393 (5)
C24B—C25B1.383 (5)C24D—C25D1.389 (5)
C24B—H24B0.9500C24D—H24D0.9500
C25B—C26B1.393 (5)C25D—C26D1.394 (5)
C26B—C27B1.391 (4)C26D—C27D1.394 (4)
C26B—C28B1.524 (4)C26D—C28D1.530 (4)
C27B—H27B0.9500C27D—H27D0.9500
C28B—C69B1.527 (5)C28D—C69D1.536 (5)
C28B—H28B1.0000C28D—H28D1.0000
C29B—H29D0.9800C29D—H29J0.9800
C29B—H29E0.9800C29D—H29K0.9800
C29B—H29F0.9800C29D—H29L0.9800
C30B—C31B1.483 (6)C30D—C31D1.499 (5)
C30B—H30C0.9900C30D—H30G0.9900
C30B—H30D0.9900C30D—H30H0.9900
C32B—H32D0.9800C32D—H32J0.9800
C32B—H32E0.9800C32D—H32K0.9800
C32B—H32F0.9800C32D—H32L0.9800
C33B—C34B1.539 (5)C33D—C34D1.535 (5)
C33B—H33C0.9900C33D—H33G0.9900
C33B—H33D0.9900C33D—H33H0.9900
C34B—C35B1.514 (5)C34D—C35D1.511 (5)
C34B—H34C0.9900C34D—H34G0.9900
C34B—H34D0.9900C34D—H34H0.9900
C35B—C36B1.370 (6)C35D—C40D1.388 (5)
C35B—C40B1.387 (6)C35D—C36D1.398 (5)
C36B—C37B1.385 (6)C36D—C37D1.402 (6)
C36B—H36B0.9500C36D—H36D0.9500
C37B—C38B1.377 (6)C37D—C38D1.368 (7)
C37B—H37B0.9500C37D—H37D0.9500
C38B—C39B1.374 (7)C38D—C39D1.376 (7)
C38B—H38B0.9500C38D—H38D0.9500
C39B—C40B1.377 (6)C39D—C40D1.395 (6)
C39B—H39B0.9500C39D—H39D0.9500
C40B—H40B0.9500C40D—H40D0.9500
C41B—H41D0.9800C41D—H41J0.9800
C41B—H41E0.9800C41D—H41K0.9800
C41B—H41F0.9800C41D—H41L0.9800
C42B—C43B1.491 (6)C42D—C43D1.511 (5)
C42B—H42C0.9900C42D—H42G0.9900
C42B—H42D0.9900C42D—H42H0.9900
C44B—H44D0.9800C44D—H44J0.9800
C44B—H44E0.9800C44D—H44K0.9800
C44B—H44F0.9800C44D—H44L0.9800
C45B—C46B1.538 (5)C45D—C46D1.531 (5)
C45B—H45C0.9900C45D—H45G0.9900
C45B—H45D0.9900C45D—H45H0.9900
C46B—C47B1.519 (5)C46D—C47D1.509 (6)
C46B—H46C0.9900C46D—H46G0.9900
C46B—H46D0.9900C46D—H46H0.9900
C47B—C52B1.378 (6)C47D—C48D1.376 (7)
C47B—C48B1.384 (6)C47D—C52D1.390 (7)
C48B—C49B1.387 (7)C48D—C49D1.384 (7)
C48B—H48B0.9500C48D—H48D0.9500
C49B—C50B1.360 (8)C49D—C50D1.390 (8)
C49B—H49B0.9500C49D—H49D0.9500
C50B—C51B1.395 (7)C50D—C51D1.360 (8)
C50B—H50B0.9500C50D—H50D0.9500
C51B—C52B1.390 (7)C51D—C52D1.391 (7)
C51B—H51B0.9500C51D—H51D0.9500
C52B—H52B0.9500C52D—H52D0.9500
C53B—H53D0.9800C53D—H53J0.9800
C53B—H53E0.9800C53D—H53K0.9800
C53B—H53F0.9800C53D—H53L0.9800
C54B—C55B1.520 (6)C54D—C55D1.494 (7)
C54B—H54C0.9900C54D—H54G0.9900
C54B—H54D0.9900C54D—H54H0.9900
C56B—H56D0.9800C56D—H56J0.9800
C56B—H56E0.9800C56D—H56K0.9800
C56B—H56F0.9800C56D—H56L0.9800
C57B—C58B1.536 (5)C57D—C58D1.527 (5)
C57B—H57C0.9900C57D—H57G0.9900
C57B—H57D0.9900C57D—H57H0.9900
C58B—C59B1.507 (5)C58D—C59D1.510 (6)
C58B—H58C0.9900C58D—H58G0.9900
C58B—H58D0.9900C58D—H58H0.9900
C59B—C64B1.386 (5)C59D—C64D1.368 (7)
C59B—C60B1.388 (5)C59D—C60D1.369 (7)
C60B—C61B1.385 (6)C60D—C61D1.392 (8)
C60B—H60B0.9500C60D—H60D0.9500
C61B—C62B1.379 (6)C61D—C62D1.368 (9)
C61B—H61B0.9500C61D—H61D0.9500
C62B—C63B1.363 (6)C62D—C63D1.348 (9)
C62B—H62B0.9500C62D—H62D0.9500
C63B—C64B1.390 (6)C63D—C64D1.399 (8)
C63B—H63B0.9500C63D—H63D0.9500
C64B—H64B0.9500C64D—H64D0.9500
C65B—H65D0.9800C65D—H65J0.9800
C65B—H65E0.9800C65D—H65K0.9800
C65B—H65F0.9800C65D—H65L0.9800
C66B—C67B1.527 (5)C66D—C67D1.513 (5)
C66B—H66C0.9900C66D—H66G0.9900
C66B—H66D0.9900C66D—H66H0.9900
C68B—H68D0.9800C68D—H68J0.9800
C68B—H68E0.9800C68D—H68K0.9800
C68B—H68F0.9800C68D—H68L0.9800
C69B—C70B1.532 (5)C69D—C70D1.533 (5)
C69B—H69C0.9900C69D—H69G0.9900
C69B—H69D0.9900C69D—H69H0.9900
C70B—C71B1.507 (6)C70D—C71D1.507 (6)
C70B—H70C0.9900C70D—H70G0.9900
C70B—H70D0.9900C70D—H70H0.9900
C71B—C76B1.363 (7)C71D—C72D1.379 (7)
C71B—C72B1.392 (7)C71D—C76D1.392 (8)
C72B—C73B1.385 (7)C72D—C73D1.431 (11)
C72B—H72B0.9500C72D—H72D0.9500
C73B—C74B1.351 (9)C73D—C74D1.389 (13)
C73B—H73B0.9500C73D—H73D0.9500
C74B—C75B1.355 (9)C74D—C75D1.369 (13)
C74B—H74B0.9500C74D—H74D0.9500
C75B—C76B1.413 (8)C75D—C76D1.377 (8)
C75B—H75B0.9500C75D—H75D0.9500
C76B—H76B0.9500C76D—H76D0.9500
C29A—O1A—C2A—C3A9.2 (6)C29C—O1C—C2C—C3C5.1 (6)
C29A—O1A—C2A—C1A169.7 (4)C29C—O1C—C2C—C1C175.9 (4)
C6A—C1A—C2A—O1A175.3 (3)C6C—C1C—C2C—C3C0.8 (5)
C28A—C1A—C2A—O1A1.1 (5)C28C—C1C—C2C—C3C176.5 (3)
C6A—C1A—C2A—C3A3.6 (5)C6C—C1C—C2C—O1C178.3 (3)
C28A—C1A—C2A—C3A180.0 (3)C28C—C1C—C2C—O1C2.5 (5)
O1A—C2A—C3A—C4A175.6 (3)O1C—C2C—C3C—C4C178.2 (3)
C1A—C2A—C3A—C4A3.3 (5)C1C—C2C—C3C—C4C0.8 (6)
C2A—C3A—C4A—C5A0.1 (5)C2C—C3C—C4C—O2C178.0 (3)
C2A—C3A—C4A—O2A176.5 (3)C2C—C3C—C4C—C5C0.4 (6)
C30A—O2A—C4A—C3A102.1 (4)C30C—O2C—C4C—C3C97.2 (4)
C30A—O2A—C4A—C5A81.3 (4)C30C—O2C—C4C—C5C84.4 (4)
C3A—C4A—C5A—C6A2.5 (5)C3C—C4C—C5C—C6C0.0 (5)
O2A—C4A—C5A—C6A179.0 (3)O2C—C4C—C5C—C6C178.4 (3)
C3A—C4A—C5A—C7A171.2 (3)C3C—C4C—C5C—C7C176.3 (3)
O2A—C4A—C5A—C7A5.3 (5)O2C—C4C—C5C—C7C2.0 (5)
C4A—C5A—C6A—C1A2.1 (5)C4C—C5C—C6C—C1C0.0 (5)
C7A—C5A—C6A—C1A171.7 (3)C7C—C5C—C6C—C1C176.3 (3)
C2A—C1A—C6A—C5A0.9 (5)C2C—C1C—C6C—C5C0.3 (5)
C28A—C1A—C6A—C5A177.3 (3)C28C—C1C—C6C—C5C176.1 (3)
C6A—C5A—C7A—C8A43.1 (4)C6C—C5C—C7C—C8C41.1 (4)
C4A—C5A—C7A—C8A143.5 (3)C4C—C5C—C7C—C8C142.7 (3)
C6A—C5A—C7A—C33A81.1 (4)C6C—C5C—C7C—C33C85.9 (4)
C4A—C5A—C7A—C33A92.3 (4)C4C—C5C—C7C—C33C90.3 (4)
C5A—C7A—C8A—C13A109.5 (4)C33C—C7C—C8C—C13C10.2 (5)
C33A—C7A—C8A—C13A10.8 (5)C5C—C7C—C8C—C13C113.0 (3)
C5A—C7A—C8A—C9A71.8 (4)C33C—C7C—C8C—C9C170.7 (3)
C33A—C7A—C8A—C9A168.0 (3)C5C—C7C—C8C—C9C66.1 (4)
C41A—O5A—C9A—C10A3.7 (5)C41C—O5C—C9C—C10C3.2 (5)
C41A—O5A—C9A—C8A177.4 (3)C41C—O5C—C9C—C8C177.7 (3)
C13A—C8A—C9A—O5A178.5 (3)C13C—C8C—C9C—O5C178.8 (3)
C7A—C8A—C9A—O5A2.7 (5)C7C—C8C—C9C—O5C0.4 (5)
C13A—C8A—C9A—C10A2.6 (5)C13C—C8C—C9C—C10C2.1 (5)
C7A—C8A—C9A—C10A176.3 (3)C7C—C8C—C9C—C10C178.7 (3)
O5A—C9A—C10A—C11A178.7 (3)O5C—C9C—C10C—C11C179.2 (3)
C8A—C9A—C10A—C11A0.2 (5)C8C—C9C—C10C—C11C0.2 (5)
C9A—C10A—C11A—C12A3.0 (5)C42C—O6C—C11C—C10C67.8 (4)
C9A—C10A—C11A—O6A172.7 (3)C42C—O6C—C11C—C12C116.2 (3)
C42A—O6A—C11A—C10A73.0 (4)C9C—C10C—C11C—O6C174.4 (3)
C42A—O6A—C11A—C12A111.2 (4)C9C—C10C—C11C—C12C1.4 (5)
C10A—C11A—C12A—C13A2.7 (5)O6C—C11C—C12C—C13C175.0 (3)
O6A—C11A—C12A—C13A173.0 (3)C10C—C11C—C12C—C13C1.0 (5)
C10A—C11A—C12A—C14A177.8 (3)O6C—C11C—C12C—C14C5.7 (5)
O6A—C11A—C12A—C14A6.5 (5)C10C—C11C—C12C—C14C178.3 (3)
C9A—C8A—C13A—C12A2.8 (5)C9C—C8C—C13C—C12C2.6 (5)
C7A—C8A—C13A—C12A176.0 (3)C7C—C8C—C13C—C12C178.3 (3)
C11A—C12A—C13A—C8A0.2 (5)C11C—C12C—C13C—C8C1.1 (5)
C14A—C12A—C13A—C8A179.2 (3)C14C—C12C—C13C—C8C179.7 (3)
C11A—C12A—C14A—C15A69.7 (4)C11C—C12C—C14C—C15C63.2 (4)
C13A—C12A—C14A—C15A110.9 (4)C13C—C12C—C14C—C15C116.1 (3)
C11A—C12A—C14A—C45A165.1 (3)C11C—C12C—C14C—C45C170.9 (3)
C13A—C12A—C14A—C45A14.4 (5)C13C—C12C—C14C—C45C9.8 (5)
C12A—C14A—C15A—C20A50.4 (4)C12C—C14C—C15C—C16C129.2 (3)
C45A—C14A—C15A—C20A76.4 (4)C45C—C14C—C15C—C16C103.6 (4)
C12A—C14A—C15A—C16A129.9 (3)C12C—C14C—C15C—C20C46.6 (4)
C45A—C14A—C15A—C16A103.3 (4)C45C—C14C—C15C—C20C80.5 (4)
C53A—O9A—C16A—C17A9.7 (6)C53C—O9C—C16C—C17C3.7 (6)
C53A—O9A—C16A—C15A171.4 (4)C53C—O9C—C16C—C15C176.8 (4)
C20A—C15A—C16A—O9A176.7 (3)C20C—C15C—C16C—O9C178.9 (3)
C14A—C15A—C16A—O9A3.6 (5)C14C—C15C—C16C—O9C5.1 (5)
C20A—C15A—C16A—C17A2.3 (5)C20C—C15C—C16C—C17C1.7 (5)
C14A—C15A—C16A—C17A177.4 (3)C14C—C15C—C16C—C17C174.3 (3)
O9A—C16A—C17A—C18A178.3 (3)O9C—C16C—C17C—C18C178.9 (4)
C15A—C16A—C17A—C18A0.5 (5)C15C—C16C—C17C—C18C0.5 (6)
C54A—O10A—C18A—C17A1.5 (5)C16C—C17C—C18C—O10C178.1 (4)
C54A—O10A—C18A—C19A179.7 (3)C16C—C17C—C18C—C19C3.6 (6)
C16A—C17A—C18A—O10A176.7 (3)O10C—C18C—C19C—C20C177.4 (3)
C16A—C17A—C18A—C19A1.9 (5)C17C—C18C—C19C—C20C4.2 (5)
O10A—C18A—C19A—C20A176.3 (3)O10C—C18C—C19C—C21C2.1 (5)
C17A—C18A—C19A—C20A2.4 (5)C17C—C18C—C19C—C21C176.4 (4)
O10A—C18A—C19A—C21A4.7 (5)C18C—C19C—C20C—C15C1.9 (5)
C17A—C18A—C19A—C21A176.5 (3)C21C—C19C—C20C—C15C178.6 (3)
C18A—C19A—C20A—C15A0.6 (5)C16C—C15C—C20C—C19C1.0 (5)
C21A—C19A—C20A—C15A178.4 (3)C14C—C15C—C20C—C19C175.1 (3)
C16A—C15A—C20A—C19A1.7 (5)C20C—C19C—C21C—C22C50.3 (5)
C14A—C15A—C20A—C19A178.0 (3)C18C—C19C—C21C—C22C129.2 (4)
C20A—C19A—C21A—C57A83.0 (4)C20C—C19C—C21C—C57C76.0 (4)
C18A—C19A—C21A—C57A98.1 (4)C18C—C19C—C21C—C57C104.6 (4)
C20A—C19A—C21A—C22A42.7 (4)C19C—C21C—C22C—C27C111.7 (4)
C18A—C19A—C21A—C22A136.2 (3)C57C—C21C—C22C—C27C13.3 (5)
C19A—C21A—C22A—C27A113.5 (4)C19C—C21C—C22C—C23C69.6 (4)
C57A—C21A—C22A—C27A11.2 (5)C57C—C21C—C22C—C23C165.4 (3)
C19A—C21A—C22A—C23A67.6 (4)C65C—O13C—C23C—C24C6.8 (5)
C57A—C21A—C22A—C23A167.6 (3)C65C—O13C—C23C—C22C173.6 (4)
C65A—O13A—C23A—C24A12.6 (5)C27C—C22C—C23C—O13C179.8 (3)
C65A—O13A—C23A—C22A168.3 (3)C21C—C22C—C23C—O13C1.4 (5)
C27A—C22A—C23A—O13A178.9 (3)C27C—C22C—C23C—C24C0.7 (5)
C21A—C22A—C23A—O13A0.0 (5)C21C—C22C—C23C—C24C178.1 (3)
C27A—C22A—C23A—C24A0.1 (5)O13C—C23C—C24C—C25C179.8 (3)
C21A—C22A—C23A—C24A179.0 (3)C22C—C23C—C24C—C25C0.3 (5)
O13A—C23A—C24A—C25A178.0 (3)C23C—C24C—C25C—C26C0.2 (6)
C22A—C23A—C24A—C25A1.0 (5)C23C—C24C—C25C—O14C177.4 (3)
C66A—O14A—C25A—C24A45.0 (5)C66C—O14C—C25C—C24C58.6 (6)
C66A—O14A—C25A—C26A136.0 (4)C66C—O14C—C25C—C26C123.6 (5)
C23A—C24A—C25A—O14A178.4 (3)C24C—C25C—C26C—C27C0.3 (5)
C23A—C24A—C25A—C26A0.6 (5)O14C—C25C—C26C—C27C177.5 (3)
O14A—C25A—C26A—C27A179.7 (3)C24C—C25C—C26C—C28C177.9 (3)
C24A—C25A—C26A—C27A0.7 (5)O14C—C25C—C26C—C28C4.4 (5)
O14A—C25A—C26A—C28A3.2 (5)C23C—C22C—C27C—C26C0.6 (5)
C24A—C25A—C26A—C28A177.8 (3)C21C—C22C—C27C—C26C178.2 (3)
C23A—C22A—C27A—C26A1.2 (5)C25C—C26C—C27C—C22C0.1 (5)
C21A—C22A—C27A—C26A177.7 (3)C28C—C26C—C27C—C22C178.3 (3)
C25A—C26A—C27A—C22A1.6 (5)C6C—C1C—C28C—C26C46.2 (4)
C28A—C26A—C27A—C22A178.6 (3)C2C—C1C—C28C—C26C138.2 (3)
C27A—C26A—C28A—C1A116.2 (4)C6C—C1C—C28C—C69C80.0 (4)
C25A—C26A—C28A—C1A60.7 (4)C2C—C1C—C28C—C69C95.6 (4)
C27A—C26A—C28A—C69A7.2 (5)C25C—C26C—C28C—C1C65.1 (4)
C25A—C26A—C28A—C69A176.0 (3)C27C—C26C—C28C—C1C113.0 (4)
C6A—C1A—C28A—C26A41.3 (4)C25C—C26C—C28C—C69C173.0 (3)
C2A—C1A—C28A—C26A142.4 (3)C27C—C26C—C28C—C69C8.9 (5)
C6A—C1A—C28A—C69A85.6 (4)C4C—O2C—C30C—C31C80.6 (4)
C2A—C1A—C28A—C69A90.6 (4)C32C—O4C—C31C—O3C0.3 (8)
C4A—O2A—C30A—C31A88.5 (4)C32C—O4C—C31C—C30C178.8 (5)
C32A—O4A—C31A—O3A2.8 (8)O2C—C30C—C31C—O3C23.6 (7)
C32A—O4A—C31A—C30A178.2 (5)O2C—C30C—C31C—O4C158.0 (3)
O2A—C30A—C31A—O3A7.1 (7)C8C—C7C—C33C—C34C68.0 (4)
O2A—C30A—C31A—O4A173.9 (3)C5C—C7C—C33C—C34C167.3 (3)
C5A—C7A—C33A—C34A168.7 (3)C7C—C33C—C34C—C35C177.3 (3)
C8A—C7A—C33A—C34A67.9 (4)C33C—C34C—C35C—C40C89.3 (4)
C7A—C33A—C34A—C35A174.2 (3)C33C—C34C—C35C—C36C88.2 (5)
C33A—C34A—C35A—C40A97.4 (4)C40C—C35C—C36C—C37C0.0 (7)
C33A—C34A—C35A—C36A80.2 (4)C34C—C35C—C36C—C37C177.5 (4)
C40A—C35A—C36A—C37A0.8 (6)C35C—C36C—C37C—C38C0.4 (8)
C34A—C35A—C36A—C37A177.0 (4)C36C—C37C—C38C—C39C0.1 (8)
C35A—C36A—C37A—C38A0.9 (7)C37C—C38C—C39C—C40C1.0 (8)
C36A—C37A—C38A—C39A0.8 (7)C36C—C35C—C40C—C39C0.8 (7)
C37A—C38A—C39A—C40A0.6 (7)C34C—C35C—C40C—C39C178.4 (4)
C36A—C35A—C40A—C39A0.6 (6)C38C—C39C—C40C—C35C1.3 (7)
C34A—C35A—C40A—C39A177.1 (4)C11C—O6C—C42C—C43C176.8 (3)
C38A—C39A—C40A—C35A0.5 (7)C44C—O8C—C43C—O7C1.3 (7)
C11A—O6A—C42A—C43A173.9 (3)C44C—O8C—C43C—C42C176.6 (4)
C44A—O8A—C43A—O7A1.0 (6)O6C—C42C—C43C—O7C154.8 (4)
C44A—O8A—C43A—C42A178.9 (4)O6C—C42C—C43C—O8C27.2 (5)
O6A—C42A—C43A—O7A151.3 (4)C15C—C14C—C45C—C46C65.2 (4)
O6A—C42A—C43A—O8A30.7 (5)C12C—C14C—C45C—C46C170.0 (3)
C12A—C14A—C45A—C46A170.6 (3)C14C—C45C—C46C—C47C170.9 (4)
C15A—C14A—C45A—C46A64.1 (4)C45C—C46C—C47C—C52C108.4 (4)
C14A—C45A—C46A—C47A171.9 (4)C45C—C46C—C47C—C48C72.3 (5)
C45A—C46A—C47A—C48A109.1 (4)C52C—C47C—C48C—C49C0.5 (7)
C45A—C46A—C47A—C52A72.6 (5)C46C—C47C—C48C—C49C179.8 (4)
C52A—C47A—C48A—C49A0.8 (5)C47C—C48C—C49C—C50C2.4 (8)
C46A—C47A—C48A—C49A177.6 (4)C48C—C49C—C50C—C51C2.4 (8)
C47A—C48A—C49A—C50A1.1 (6)C49C—C50C—C51C—C52C0.6 (7)
C48A—C49A—C50A—C51A0.8 (7)C48C—C47C—C52C—C51C1.4 (6)
C49A—C50A—C51A—C52A0.2 (8)C46C—C47C—C52C—C51C177.9 (4)
C50A—C51A—C52A—C47A0.2 (8)C50C—C51C—C52C—C47C1.3 (6)
C48A—C47A—C52A—C51A0.1 (7)C17C—C18C—O10C—C54C30.1 (6)
C46A—C47A—C52A—C51A178.3 (4)C19C—C18C—O10C—C54C151.5 (4)
C18A—O10A—C54A—C55A75.9 (4)C55C—C54C—O10C—C18C93.5 (6)
C56A—O12A—C55A—O11A0.9 (8)C56C—O12C—C55C—O11C0.4 (11)
C56A—O12A—C55A—C54A175.6 (4)C56C—O12C—C55C—C54C178.4 (6)
O10A—C54A—C55A—O11A40.8 (7)O10C—C54C—C55C—O11C175.9 (7)
O10A—C54A—C55A—O12A135.7 (4)O10C—C54C—C55C—O12C5.3 (8)
C19A—C21A—C57A—C58A63.9 (4)C19C—C21C—C57C—C58C60.4 (4)
C22A—C21A—C57A—C58A171.7 (3)C22C—C21C—C57C—C58C173.5 (3)
C21A—C57A—C58A—C59A179.7 (4)C21C—C57C—C58C—C59C173.4 (3)
C57A—C58A—C59A—C60A103.6 (4)C57C—C58C—C59C—C60C38.3 (6)
C57A—C58A—C59A—C64A73.5 (5)C57C—C58C—C59C—C64C140.5 (4)
C64A—C59A—C60A—C61A0.4 (6)C64C—C59C—C60C—C61C0.2 (8)
C58A—C59A—C60A—C61A176.9 (4)C58C—C59C—C60C—C61C178.6 (5)
C59A—C60A—C61A—C62A1.5 (7)C59C—C60C—C61C—C62C0.3 (9)
C60A—C61A—C62A—C63A0.8 (8)C60C—C61C—C62C—C63C1.8 (9)
C61A—C62A—C63A—C64A0.9 (8)C61C—C62C—C63C—C64C2.8 (9)
C62A—C63A—C64A—C59A2.0 (7)C62C—C63C—C64C—C59C2.3 (9)
C60A—C59A—C64A—C63A1.3 (6)C60C—C59C—C64C—C63C0.8 (7)
C58A—C59A—C64A—C63A178.6 (4)C58C—C59C—C64C—C63C179.6 (5)
C25A—O14A—C66A—C67A163.3 (4)C25C—O14C—C66C—C67C174.7 (5)
C68A—O16A—C67A—O15A2.2 (8)C68C—O16C—C67C—O15C2.3 (9)
C68A—O16A—C67A—C66A177.2 (4)C68C—O16C—C67C—C66C179.0 (5)
O14A—C66A—C67A—O15A165.1 (5)O14C—C66C—C67C—O15C178.2 (6)
O14A—C66A—C67A—O16A15.5 (6)O14C—C66C—C67C—O16C3.1 (8)
C26A—C28A—C69A—C70A68.2 (4)C1C—C28C—C69C—C70C166.4 (3)
C1A—C28A—C69A—C70A167.4 (3)C26C—C28C—C69C—C70C69.8 (4)
C28A—C69A—C70A—C71A175.5 (3)C28C—C69C—C70C—C71C174.4 (3)
C69A—C70A—C71A—C76A90.9 (5)C69C—C70C—C71C—C72C75.2 (5)
C69A—C70A—C71A—C72A84.1 (4)C69C—C70C—C71C—C76C100.0 (5)
C76A—C71A—C72A—C73A0.9 (7)C76C—C71C—C72C—C73C0.3 (8)
C70A—C71A—C72A—C73A176.0 (4)C70C—C71C—C72C—C73C175.4 (5)
C71A—C72A—C73A—C74A0.8 (7)C71C—C72C—C73C—C74C1.6 (10)
C72A—C73A—C74A—C75A0.8 (8)C72C—C73C—C74C—C75C2.6 (12)
C73A—C74A—C75A—C76A0.8 (8)C73C—C74C—C75C—C76C2.2 (13)
C72A—C71A—C76A—C75A0.9 (7)C72C—C71C—C76C—C75C0.1 (8)
C70A—C71A—C76A—C75A176.0 (4)C70C—C71C—C76C—C75C175.1 (5)
C74A—C75A—C76A—C71A0.9 (8)C74C—C75C—C76C—C71C0.9 (10)
C29B—O1B—C2B—C3B8.1 (5)C29D—O1D—C2D—C3D7.2 (5)
C29B—O1B—C2B—C1B173.4 (4)C29D—O1D—C2D—C1D173.6 (3)
C6B—C1B—C2B—O1B176.2 (3)C6D—C1D—C2D—O1D179.4 (3)
C28B—C1B—C2B—O1B3.5 (5)C28D—C1D—C2D—O1D2.0 (5)
C6B—C1B—C2B—C3B2.3 (5)C6D—C1D—C2D—C3D0.1 (5)
C28B—C1B—C2B—C3B178.0 (3)C28D—C1D—C2D—C3D177.2 (3)
O1B—C2B—C3B—C4B178.1 (3)O1D—C2D—C3D—C4D178.9 (3)
C1B—C2B—C3B—C4B0.3 (5)C1D—C2D—C3D—C4D0.3 (5)
C30B—O2B—C4B—C3B6.1 (5)C2D—C3D—C4D—O2D178.4 (3)
C30B—O2B—C4B—C5B174.1 (3)C2D—C3D—C4D—C5D0.8 (5)
C2B—C3B—C4B—O2B177.5 (3)C30D—O2D—C4D—C3D95.8 (4)
C2B—C3B—C4B—C5B2.3 (5)C30D—O2D—C4D—C5D85.0 (4)
O2B—C4B—C5B—C6B177.0 (3)C3D—C4D—C5D—C6D0.9 (5)
C3B—C4B—C5B—C6B2.9 (5)O2D—C4D—C5D—C6D178.3 (3)
O2B—C4B—C5B—C7B5.2 (5)C3D—C4D—C5D—C7D176.4 (3)
C3B—C4B—C5B—C7B175.0 (3)O2D—C4D—C5D—C7D2.7 (5)
C2B—C1B—C6B—C5B1.8 (5)C2D—C1D—C6D—C5D0.1 (5)
C28B—C1B—C6B—C5B178.5 (3)C28D—C1D—C6D—C5D177.3 (3)
C4B—C5B—C6B—C1B0.8 (5)C4D—C5D—C6D—C1D0.4 (5)
C7B—C5B—C6B—C1B177.1 (3)C7D—C5D—C6D—C1D176.0 (3)
C6B—C5B—C7B—C8B43.9 (4)C6D—C5D—C7D—C8D42.2 (4)
C4B—C5B—C7B—C8B133.9 (3)C4D—C5D—C7D—C8D142.5 (3)
C6B—C5B—C7B—C33B83.0 (4)C6D—C5D—C7D—C33D84.7 (4)
C4B—C5B—C7B—C33B99.2 (4)C4D—C5D—C7D—C33D90.6 (4)
C5B—C7B—C8B—C13B111.6 (4)C5D—C7D—C8D—C9D67.1 (4)
C33B—C7B—C8B—C13B14.9 (4)C33D—C7D—C8D—C9D169.0 (3)
C5B—C7B—C8B—C9B68.6 (4)C5D—C7D—C8D—C13D113.6 (3)
C33B—C7B—C8B—C9B164.9 (3)C33D—C7D—C8D—C13D10.3 (4)
C41B—O5B—C9B—C10B9.4 (6)C41D—O5D—C9D—C10D8.7 (5)
C41B—O5B—C9B—C8B170.6 (4)C41D—O5D—C9D—C8D172.1 (3)
C13B—C8B—C9B—O5B179.5 (3)C13D—C8D—C9D—O5D178.9 (3)
C7B—C8B—C9B—O5B0.7 (5)C7D—C8D—C9D—O5D1.8 (4)
C13B—C8B—C9B—C10B0.4 (5)C13D—C8D—C9D—C10D1.9 (5)
C7B—C8B—C9B—C10B179.4 (3)C7D—C8D—C9D—C10D177.4 (3)
O5B—C9B—C10B—C11B179.9 (4)O5D—C9D—C10D—C11D179.3 (3)
C8B—C9B—C10B—C11B0.2 (6)C8D—C9D—C10D—C11D0.1 (5)
C42B—O6B—C11B—C10B64.0 (5)C9D—C10D—C11D—C12D1.2 (5)
C42B—O6B—C11B—C12B117.4 (4)C9D—C10D—C11D—O6D175.3 (3)
C9B—C10B—C11B—O6B178.2 (3)C42D—O6D—C11D—C12D117.5 (3)
C9B—C10B—C11B—C12B0.3 (6)C42D—O6D—C11D—C10D66.0 (4)
O6B—C11B—C12B—C13B178.8 (3)C10D—C11D—C12D—C13D0.6 (5)
C10B—C11B—C12B—C13B0.3 (5)O6D—C11D—C12D—C13D175.8 (3)
O6B—C11B—C12B—C14B1.8 (5)C10D—C11D—C12D—C14D177.5 (3)
C10B—C11B—C12B—C14B179.6 (3)O6D—C11D—C12D—C14D6.0 (5)
C9B—C8B—C13B—C12B1.1 (5)C11D—C12D—C13D—C8D1.2 (5)
C7B—C8B—C13B—C12B178.7 (3)C14D—C12D—C13D—C8D179.3 (3)
C11B—C12B—C13B—C8B1.0 (5)C9D—C8D—C13D—C12D2.4 (5)
C14B—C12B—C13B—C8B179.7 (3)C7D—C8D—C13D—C12D176.9 (3)
C11B—C12B—C14B—C15B64.3 (4)C11D—C12D—C14D—C15D62.6 (4)
C13B—C12B—C14B—C15B115.0 (4)C13D—C12D—C14D—C15D115.4 (4)
C11B—C12B—C14B—C45B173.1 (3)C11D—C12D—C14D—C45D170.4 (3)
C13B—C12B—C14B—C45B7.6 (5)C13D—C12D—C14D—C45D11.6 (5)
C12B—C14B—C15B—C20B41.6 (4)C45D—C14D—C15D—C20D79.5 (4)
C45B—C14B—C15B—C20B85.3 (4)C12D—C14D—C15D—C20D47.5 (4)
C12B—C14B—C15B—C16B143.4 (3)C45D—C14D—C15D—C16D105.2 (4)
C45B—C14B—C15B—C16B89.7 (4)C12D—C14D—C15D—C16D127.7 (3)
C53B—O9B—C16B—C17B14.0 (7)C53D—O9D—C16D—C17D1.4 (6)
C53B—O9B—C16B—C15B165.5 (5)C53D—O9D—C16D—C15D179.8 (4)
C20B—C15B—C16B—O9B176.4 (3)C20D—C15D—C16D—O9D178.9 (3)
C14B—C15B—C16B—O9B1.3 (5)C14D—C15D—C16D—O9D5.7 (5)
C20B—C15B—C16B—C17B3.1 (5)C20D—C15D—C16D—C17D2.3 (5)
C14B—C15B—C16B—C17B178.3 (3)C14D—C15D—C16D—C17D173.2 (3)
O9B—C16B—C17B—C18B177.3 (4)O9D—C16D—C17D—C18D178.9 (4)
C15B—C16B—C17B—C18B2.2 (6)C15D—C16D—C17D—C18D0.1 (6)
C16B—C17B—C18B—C19B0.7 (6)C54D—O10D—C18D—C19D151.7 (4)
C16B—C17B—C18B—O10B176.4 (3)C54D—O10D—C18D—C17D28.7 (6)
C54B—O10B—C18B—C17B102.2 (4)C16D—C17D—C18D—O10D178.0 (4)
C54B—O10B—C18B—C19B82.0 (4)C16D—C17D—C18D—C19D2.3 (6)
C17B—C18B—C19B—C20B2.5 (5)O10D—C18D—C19D—C20D178.0 (3)
O10B—C18B—C19B—C20B178.2 (3)C17D—C18D—C19D—C20D2.4 (5)
C17B—C18B—C19B—C21B171.3 (3)O10D—C18D—C19D—C21D3.3 (5)
O10B—C18B—C19B—C21B4.4 (5)C17D—C18D—C19D—C21D176.4 (3)
C16B—C15B—C20B—C19B1.2 (5)C18D—C19D—C20D—C15D0.0 (5)
C14B—C15B—C20B—C19B176.4 (3)C21D—C19D—C20D—C15D178.7 (3)
C18B—C19B—C20B—C15B1.5 (5)C16D—C15D—C20D—C19D2.2 (5)
C21B—C19B—C20B—C15B172.4 (3)C14D—C15D—C20D—C19D173.2 (3)
C18B—C19B—C21B—C22B142.4 (3)C20D—C19D—C21D—C22D50.8 (4)
C20B—C19B—C21B—C22B44.1 (4)C18D—C19D—C21D—C22D130.5 (3)
C18B—C19B—C21B—C57B91.3 (4)C20D—C19D—C21D—C57D75.9 (4)
C20B—C19B—C21B—C57B82.2 (4)C18D—C19D—C21D—C57D102.8 (4)
C19B—C21B—C22B—C27B110.1 (3)C19D—C21D—C22D—C27D114.1 (4)
C57B—C21B—C22B—C27B12.5 (4)C57D—C21D—C22D—C27D11.0 (5)
C19B—C21B—C22B—C23B70.0 (4)C19D—C21D—C22D—C23D66.7 (4)
C57B—C21B—C22B—C23B167.4 (3)C57D—C21D—C22D—C23D168.3 (3)
C65B—O13B—C23B—C24B2.9 (5)C65D—O13D—C23D—C24D9.9 (5)
C65B—O13B—C23B—C22B179.4 (3)C65D—O13D—C23D—C22D171.0 (3)
C27B—C22B—C23B—O13B178.4 (3)C27D—C22D—C23D—O13D177.7 (3)
C21B—C22B—C23B—O13B1.7 (5)C21D—C22D—C23D—O13D2.9 (5)
C27B—C22B—C23B—C24B3.8 (5)C27D—C22D—C23D—C24D3.2 (5)
C21B—C22B—C23B—C24B176.1 (3)C21D—C22D—C23D—C24D176.1 (3)
O13B—C23B—C24B—C25B179.2 (3)O13D—C23D—C24D—C25D179.9 (3)
C22B—C23B—C24B—C25B1.6 (5)C22D—C23D—C24D—C25D1.1 (5)
C23B—C24B—C25B—C26B1.2 (5)C66D—O14D—C25D—C24D15.7 (5)
C23B—C24B—C25B—O14B172.0 (3)C66D—O14D—C25D—C26D163.0 (3)
C66B—O14B—C25B—C24B75.8 (4)C23D—C24D—C25D—O14D179.2 (3)
C66B—O14B—C25B—C26B110.8 (4)C23D—C24D—C25D—C26D2.2 (5)
C24B—C25B—C26B—C27B1.5 (5)O14D—C25D—C26D—C27D178.3 (3)
O14B—C25B—C26B—C27B171.9 (3)C24D—C25D—C26D—C27D3.1 (5)
C24B—C25B—C26B—C28B179.0 (3)O14D—C25D—C26D—C28D4.3 (5)
O14B—C25B—C26B—C28B7.7 (5)C24D—C25D—C26D—C28D174.3 (3)
C25B—C26B—C27B—C22B1.0 (5)C23D—C22D—C27D—C26D2.3 (5)
C28B—C26B—C27B—C22B178.5 (3)C21D—C22D—C27D—C26D177.0 (3)
C23B—C22B—C27B—C26B3.6 (5)C25D—C26D—C27D—C22D0.8 (5)
C21B—C22B—C27B—C26B176.3 (3)C28D—C26D—C27D—C22D176.5 (3)
C27B—C26B—C28B—C69B16.6 (5)C6D—C1D—C28D—C26D46.8 (4)
C25B—C26B—C28B—C69B162.9 (3)C2D—C1D—C28D—C26D136.0 (3)
C27B—C26B—C28B—C1B109.8 (4)C6D—C1D—C28D—C69D78.9 (4)
C25B—C26B—C28B—C1B70.7 (4)C2D—C1D—C28D—C69D98.3 (4)
C6B—C1B—C28B—C26B50.6 (4)C27D—C26D—C28D—C1D114.1 (4)
C2B—C1B—C28B—C26B129.1 (3)C25D—C26D—C28D—C1D63.1 (4)
C6B—C1B—C28B—C69B77.5 (4)C27D—C26D—C28D—C69D7.2 (5)
C2B—C1B—C28B—C69B102.8 (4)C25D—C26D—C28D—C69D175.6 (3)
C4B—O2B—C30B—C31B69.8 (4)C4D—O2D—C30D—C31D80.3 (4)
C32B—O4B—C31B—O3B2.3 (8)C32D—O4D—C31D—O3D1.5 (7)
C32B—O4B—C31B—C30B177.1 (5)C32D—O4D—C31D—C30D178.8 (4)
O2B—C30B—C31B—O3B22.0 (6)O2D—C30D—C31D—O3D28.2 (6)
O2B—C30B—C31B—O4B157.4 (4)O2D—C30D—C31D—O4D154.6 (3)
C5B—C7B—C33B—C34B63.3 (4)C5D—C7D—C33D—C34D166.2 (3)
C8B—C7B—C33B—C34B170.8 (3)C8D—C7D—C33D—C34D68.6 (4)
C7B—C33B—C34B—C35B177.5 (3)C7D—C33D—C34D—C35D176.3 (3)
C33B—C34B—C35B—C36B67.9 (5)C33D—C34D—C35D—C40D91.3 (4)
C33B—C34B—C35B—C40B111.1 (4)C33D—C34D—C35D—C36D86.7 (4)
C40B—C35B—C36B—C37B0.6 (7)C40D—C35D—C36D—C37D1.7 (6)
C34B—C35B—C36B—C37B179.7 (4)C34D—C35D—C36D—C37D176.3 (4)
C35B—C36B—C37B—C38B0.3 (7)C35D—C36D—C37D—C38D1.6 (7)
C36B—C37B—C38B—C39B1.0 (7)C36D—C37D—C38D—C39D0.7 (7)
C37B—C38B—C39B—C40B0.8 (7)C37D—C38D—C39D—C40D0.2 (7)
C38B—C39B—C40B—C35B0.1 (7)C36D—C35D—C40D—C39D0.9 (6)
C36B—C35B—C40B—C39B0.8 (6)C34D—C35D—C40D—C39D177.1 (4)
C34B—C35B—C40B—C39B179.9 (4)C38D—C39D—C40D—C35D0.0 (7)
C11B—O6B—C42B—C43B162.5 (4)C11D—O6D—C42D—C43D179.3 (3)
C44B—O8B—C43B—O7B4.1 (9)C44D—O8D—C43D—O7D0.5 (7)
C44B—O8B—C43B—C42B176.3 (6)C44D—O8D—C43D—C42D175.7 (4)
O6B—C42B—C43B—O7B171.6 (6)O6D—C42D—C43D—O7D158.3 (4)
O6B—C42B—C43B—O8B8.7 (7)O6D—C42D—C43D—O8D25.4 (5)
C12B—C14B—C45B—C46B68.3 (4)C15D—C14D—C45D—C46D65.7 (4)
C15B—C14B—C45B—C46B167.5 (3)C12D—C14D—C45D—C46D169.8 (3)
C14B—C45B—C46B—C47B173.1 (3)C14D—C45D—C46D—C47D168.0 (4)
C45B—C46B—C47B—C52B74.4 (4)C45D—C46D—C47D—C48D71.6 (5)
C45B—C46B—C47B—C48B106.2 (4)C45D—C46D—C47D—C52D110.0 (4)
C52B—C47B—C48B—C49B0.9 (7)C52D—C47D—C48D—C49D1.5 (6)
C46B—C47B—C48B—C49B179.7 (4)C46D—C47D—C48D—C49D177.1 (4)
C47B—C48B—C49B—C50B0.6 (8)C47D—C48D—C49D—C50D0.9 (8)
C48B—C49B—C50B—C51B0.6 (8)C48D—C49D—C50D—C51D0.9 (7)
C49B—C50B—C51B—C52B0.9 (8)C49D—C50D—C51D—C52D1.5 (7)
C48B—C47B—C52B—C51B1.2 (7)C48D—C47D—C52D—C51D2.1 (6)
C46B—C47B—C52B—C51B179.4 (4)C46D—C47D—C52D—C51D176.4 (4)
C50B—C51B—C52B—C47B1.2 (7)C50D—C51D—C52D—C47D2.1 (6)
C18B—O10B—C54B—C55B88.1 (4)C18D—O10D—C54D—C55D94.1 (5)
C56B—O12B—C55B—O11B1.5 (9)C56D—O12D—C55D—O11D3.1 (10)
C56B—O12B—C55B—C54B178.4 (6)C56D—O12D—C55D—C54D178.8 (6)
O10B—C54B—C55B—O11B5.8 (7)O10D—C54D—C55D—O11D170.8 (6)
O10B—C54B—C55B—O12B174.1 (4)O10D—C54D—C55D—O12D4.9 (7)
C22B—C21B—C57B—C58B66.4 (4)C22D—C21D—C57D—C58D166.4 (4)
C19B—C21B—C57B—C58B168.6 (3)C19D—C21D—C57D—C58D67.8 (4)
C21B—C57B—C58B—C59B173.8 (3)C21D—C57D—C58D—C59D170.4 (4)
C57B—C58B—C59B—C64B98.8 (4)C57D—C58D—C59D—C64D116.8 (5)
C57B—C58B—C59B—C60B77.1 (4)C57D—C58D—C59D—C60D63.1 (6)
C64B—C59B—C60B—C61B0.5 (6)C64D—C59D—C60D—C61D1.2 (9)
C58B—C59B—C60B—C61B176.6 (4)C58D—C59D—C60D—C61D178.9 (6)
C59B—C60B—C61B—C62B0.0 (7)C59D—C60D—C61D—C62D3.1 (11)
C60B—C61B—C62B—C63B0.3 (7)C60D—C61D—C62D—C63D3.4 (11)
C61B—C62B—C63B—C64B1.1 (7)C61D—C62D—C63D—C64D2.0 (10)
C60B—C59B—C64B—C63B1.4 (6)C60D—C59D—C64D—C63D0.2 (8)
C58B—C59B—C64B—C63B177.5 (4)C58D—C59D—C64D—C63D179.7 (4)
C62B—C63B—C64B—C59B1.7 (7)C62D—C63D—C64D—C59D0.3 (9)
C25B—O14B—C66B—C67B172.8 (3)C25D—O14D—C66D—C67D172.7 (3)
C68B—O16B—C67B—O15B1.6 (6)C68D—O16D—C67D—O15D4.3 (7)
C68B—O16B—C67B—C66B179.6 (4)C68D—O16D—C67D—C66D170.9 (4)
O14B—C66B—C67B—O15B150.2 (4)O14D—C66D—C67D—O15D155.8 (5)
O14B—C66B—C67B—O16B31.8 (5)O14D—C66D—C67D—O16D28.9 (6)
C26B—C28B—C69B—C70B168.7 (3)C1D—C28D—C69D—C70D167.6 (3)
C1B—C28B—C69B—C70B64.8 (4)C26D—C28D—C69D—C70D70.5 (4)
C28B—C69B—C70B—C71B172.6 (4)C28D—C69D—C70D—C71D178.8 (3)
C69B—C70B—C71B—C76B104.1 (4)C69D—C70D—C71D—C72D90.2 (5)
C69B—C70B—C71B—C72B76.8 (5)C69D—C70D—C71D—C76D84.1 (5)
C76B—C71B—C72B—C73B0.6 (7)C76D—C71D—C72D—C73D1.6 (8)
C70B—C71B—C72B—C73B178.5 (4)C70D—C71D—C72D—C73D172.8 (5)
C71B—C72B—C73B—C74B0.5 (8)C71D—C72D—C73D—C74D2.0 (10)
C72B—C73B—C74B—C75B0.5 (9)C72D—C73D—C74D—C75D1.0 (13)
C73B—C74B—C75B—C76B0.5 (8)C73D—C74D—C75D—C76D0.5 (13)
C72B—C71B—C76B—C75B1.6 (6)C74D—C75D—C76D—C71D0.9 (10)
C70B—C71B—C76B—C75B177.4 (4)C72D—C71D—C76D—C75D0.2 (8)
C74B—C75B—C76B—C71B1.6 (7)C70D—C71D—C76D—C75D174.3 (5)
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
C14B—H14B···O16Ai1.002.593.440 (4)142
C30B—H30C···O11Ai0.992.493.464 (6)169
C30C—H30F···O8Dii0.992.553.259 (4)128
C30D—H30G···O8Ciii0.992.563.270 (5)129
C44A—H44B···O10Biv0.982.543.292 (5)133
C56C—H56H···O7Bv0.982.553.375 (9)141
C56D—H56K···O15Avi0.982.373.251 (8)149
C62C—H62C···O7Cvii0.952.463.313 (6)149
C62D—H62D···O7Dvii0.952.593.421 (7)146
C63A—H63A···O3Bviii0.952.373.267 (7)156
Symmetry codes: (i) x, y+1, z; (ii) −x+1, y−1/2, −z+2; (iii) −x+1, y+1/2, −z+2; (iv) −x+2, y−1/2, −z+1; (v) −x+2, y−1/2, −z+2; (vi) −x+2, y+1/2, −z+2; (vii) x+1, y, z; (viii) x−1, y−1, z.
Table 1
Hydrogen-bond geometry (Å, °)
top
D—H···AD—HH···AD···AD—H···A
C14B—H14B···O16Ai1.002.593.440 (4)142
C30B—H30C···O11Ai0.992.493.464 (6)169
C30C—H30F···O8Dii0.992.553.259 (4)128
C30D—H30G···O8Ciii0.992.563.270 (5)129
C44A—H44B···O10Biv0.982.543.292 (5)133
C56C—H56H···O7Bv0.982.553.375 (9)141
C56D—H56K···O15Avi0.982.373.251 (8)149
C62C—H62C···O7Cvii0.952.463.313 (6)149
C62D—H62D···O7Dvii0.952.593.421 (7)146
C63A—H63A···O3Bviii0.952.373.267 (7)156
Symmetry codes: (i) x, y+1, z; (ii) −x+1, y−1/2, −z+2; (iii) −x+1, y+1/2, −z+2; (iv) −x+2, y−1/2, −z+1; (v) −x+2, y−1/2, −z+2; (vi) −x+2, y+1/2, −z+2; (vii) x+1, y, z; (viii) x−1, y−1, z.
Acknowledgements top

The authors wish to thank Dr Hong Su from the Chemistry Department of the University of Cape Town for her assistance with the data collection and refinement and the DST – National Research Foundation Centre of Excellence in Catalysis, c*change for financial support. PBP is thankful to the University of KwaZulu-Natal for a postdoctoral fellowship.

references
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