metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 68| Part 4| April 2012| Pages m460-m461

Aqua­(μ-cone-26,28-dibut­­oxy-25,27-bis­­{N-[5-(di­methyl­amino)­naphthalene-1-sulfon­yl]carbamoylmeth­­oxy}-5,11,17,23-tetra­kis­(1,1-di­methyl­eth­yl)calix[4]arene(2−))disodium aceto­nitrile tetra­solvate

aDepartment of Chemistry, Howard University, 525 College Street, NW, Washington, DC 2059, USA
*Correspondence e-mail: rbutcher99@yahoo.com

(Received 9 March 2012; accepted 12 March 2012; online 21 March 2012)

The structure of the title complex, [Na2(C80H98N4O10S2)(H2O)]·4CH3CN, obtained after crystallization from aceto­nitrile, contains two formula units in the asymmetric unit (Z′ = 2) and an estimated four mol­ecules of acetonitrile per calixarene moiety. It is unusual for two Na+ ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na+ ion forming two O→ Na+ coordinate bonds with the two but­oxy groups and four such bonds with the two N-dansyl carboxamide groups, forming six dative bonds between Na+ and O. On the other hand, the other Na+ ion forms only five O→Na+ coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears to be an O→Na+ coordination coming from a dangling water mol­ecule. The structure contained both resolved and poorly resolved solvent mol­ecules. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]). Acta Cryst. D65, 148–155].

Related literature

For details of the synthesis, see: Talanova et al. (1998[Talanova, G. G., Hwang, H.-S., Talanov, V. S. & Bartsch, R. A. (1998). J. Chem Soc. Chem. Commun. pp. 1329-1330.]). For refinement details concerning the use of SQUEEZE, see: Spek (2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]). For Hg sensing properties, see: Dinake et al. (2010[Dinake, P., Prokhorova, P. E., Talanov, V. S., Butcher, R. J. & Talanova, G. G. (2010). Tetrahedron Lett. 51, 5016-5019.]).

[Scheme 1]

Experimental

Crystal data
  • [Na2(C80H98N4O10S2)(H2O)]·4C2H3N

  • Mr = 1567.96

  • Triclinic, [P \overline 1]

  • a = 18.9264 (3) Å

  • b = 19.3850 (5) Å

  • c = 26.0062 (7) Å

  • α = 81.799 (2)°

  • β = 87.108 (2)°

  • γ = 64.007 (2)°

  • V = 8487.8 (3) Å3

  • Z = 4

  • Cu Kα radiation

  • μ = 1.18 mm−1

  • T = 123 K

  • 0.82 × 0.25 × 0.07 mm

Data collection
  • Oxford Diffraction Xcalibur Ruby Gemini diffractometer

  • Absorption correction: analytical (CrysAlis PRO; Oxford Diffraction, 2007[Oxford Diffraction (2007). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]) Tmin = 0.527, Tmax = 0.925

  • 65382 measured reflections

  • 34199 independent reflections

  • 26391 reflections with I > 2σ(I)

  • Rint = 0.040

Refinement
  • R[F2 > 2σ(F2)] = 0.080

  • wR(F2) = 0.253

  • S = 1.08

  • 34199 reflections

  • 1908 parameters

  • 38 restraints

  • H-atom parameters constrained

  • Δρmax = 1.54 e Å−3

  • Δρmin = −0.92 e Å−3

Data collection: CrysAlis PRO (Oxford Diffraction, 2007[Oxford Diffraction (2007). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]).

Supporting information


Comment top

The disodium cone-5,11,17,23-Tetrakis(1,1-dimethylethyl)-25,-27-bis(N-(5-dimethylamminonaphthalene-1-sulfonyl)carbamoylmethoxy)-26,28-dibutoxycalix[4]arene was obtained after crystallization from acetonitrile. The structure contains two formula units in the asymmetric unit (Z' = 2) and an estimated four molecules of acetonitrile solvate per calixarene moiety. The title disodium N-dansylcarboxamide calix[4]arene complex (Fig. 1) is an unusual crystallographic structure and is the first of such a structure to be reported. It is unusual for two Na+ ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na+ forming two ONa+ coordinate the two butoxy groups and four of such bonds with the two N-dansyl carboxamide groups forming six dative bonds between Na+ and O. On the other hand, the other Na+ ion forms only five ONa+ coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears an ONa+ coordination coming from a dangling H2O molecule. One Na+ ion is in a distorted octahedral coordination geometry, while the other is in a distorted trigonal bipyramidal shape. The two Na+ ions are at a bond distance of 3.6001 (12) Å from each other. This compound has been found to have sensorial capabilities towards Hg2+ (Dinake et al., 2010) in which the structure of the monosodium form of the title compound was obtained.

The structure contained two resolved acteonitrile solvate molecules and two poorly resolved solvate molecules. The latter were treated using the SQUEEZE routine from PLATON (Spek, 2009).

Related literature top

For details of the synthesis, see: Talanova et al. (1998). For refinement details concerning the use of SQUEEZE, see: Spek (2009). For Hg sensing properties, see: Dinake et al. (2010).

Experimental top

The title compund was synthesized from a cone diacid (Talanova et al., 1998) by treatment with (COCl)2. The compound was found to possess extreme affinity towards Na+ ions and it could therefore not be obtained free from Na+ after washing with 0.1 M HCl.

Refinement top

H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms with a C—H distances of 0.95, 0.98 and 0.99%A [Uĩso~(H) = 1.2U~eq~(CH and CH2); Uĩso~(H) = 1.5U~eq~) for CH3]. The water H's were found in the difference Fourier and then constrained with O—H = 0.82 Å and H—O—H angle of 104.5°.

This structure contains n-butyl groups. Even though this structure was collected at 123 K the thermal parameters for one of the four n-butyl groups were very high. This was attempted to be modeled as disorder but this was not successful. The conclusion is that this group is not well defined and thus was refined isotropically. In addition, the structure contains two resolved acteonitrile molecules and two poorly resolved solvate molecules. The latter were treated using the SQUEEZE routine from PLATON (Spek, 2009).

Structure description top

The disodium cone-5,11,17,23-Tetrakis(1,1-dimethylethyl)-25,-27-bis(N-(5-dimethylamminonaphthalene-1-sulfonyl)carbamoylmethoxy)-26,28-dibutoxycalix[4]arene was obtained after crystallization from acetonitrile. The structure contains two formula units in the asymmetric unit (Z' = 2) and an estimated four molecules of acetonitrile solvate per calixarene moiety. The title disodium N-dansylcarboxamide calix[4]arene complex (Fig. 1) is an unusual crystallographic structure and is the first of such a structure to be reported. It is unusual for two Na+ ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na+ forming two ONa+ coordinate the two butoxy groups and four of such bonds with the two N-dansyl carboxamide groups forming six dative bonds between Na+ and O. On the other hand, the other Na+ ion forms only five ONa+ coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears an ONa+ coordination coming from a dangling H2O molecule. One Na+ ion is in a distorted octahedral coordination geometry, while the other is in a distorted trigonal bipyramidal shape. The two Na+ ions are at a bond distance of 3.6001 (12) Å from each other. This compound has been found to have sensorial capabilities towards Hg2+ (Dinake et al., 2010) in which the structure of the monosodium form of the title compound was obtained.

The structure contained two resolved acteonitrile solvate molecules and two poorly resolved solvate molecules. The latter were treated using the SQUEEZE routine from PLATON (Spek, 2009).

For details of the synthesis, see: Talanova et al. (1998). For refinement details concerning the use of SQUEEZE, see: Spek (2009). For Hg sensing properties, see: Dinake et al. (2010).

Computing details top

Data collection: CrysAlis PRO (Oxford Diffraction, 2007); cell refinement: CrysAlis PRO (Oxford Diffraction, 2007); data reduction: CrysAlis PRO (Oxford Diffraction, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. A view of one molecule from the asymmetric unit (Z' = 2) of the title compound, showing the heteroatom numbering. Displacement ellipsoids are drawn at the 30% probability level.
Aqua(µ-cone-26,28-dibutoxy-25,27-bis{N-[5-(dimethylamino)naphthalene- 1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1- dimethylethyl)calix[4]arene(2-))disodium acetonitrile tetrasolvate top
Crystal data top
[Na2(C80H98N4O10S2)(H2O)]·4(C2H3N)Z = 4
Mr = 1567.96F(000) = 3176
Triclinic, P1Dx = 1.227 Mg m3
Hall symbol: -P 1Cu Kα radiation, λ = 1.54178 Å
a = 18.9264 (3) ÅCell parameters from 19166 reflections
b = 19.3850 (5) Åθ = 2.7–75.6°
c = 26.0062 (7) ŵ = 1.18 mm1
α = 81.799 (2)°T = 123 K
β = 87.108 (2)°Plate, colorless
γ = 64.007 (2)°0.82 × 0.25 × 0.07 mm
V = 8487.8 (3) Å3
Data collection top
Oxford Diffraction Xcalibur Ruby Gemini
diffractometer
34199 independent reflections
Radiation source: Enhance (Cu) X-ray Source26391 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
Detector resolution: 10.5081 pixels mm-1θmax = 75.7°, θmin = 2.7°
ω scansh = 1523
Absorption correction: analytical
(CrysAlis PRO; Oxford Diffraction, 2007)
k = 2324
Tmin = 0.527, Tmax = 0.925l = 3132
65382 measured reflections
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)] = 0.080Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.253H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.1615P)2 + 2.9659P]
where P = (Fo2 + 2Fc2)/3
34199 reflections(Δ/σ)max = 0.001
1908 parametersΔρmax = 1.54 e Å3
38 restraintsΔρmin = 0.92 e Å3
Crystal data top
[Na2(C80H98N4O10S2)(H2O)]·4(C2H3N)γ = 64.007 (2)°
Mr = 1567.96V = 8487.8 (3) Å3
Triclinic, P1Z = 4
a = 18.9264 (3) ÅCu Kα radiation
b = 19.3850 (5) ŵ = 1.18 mm1
c = 26.0062 (7) ÅT = 123 K
α = 81.799 (2)°0.82 × 0.25 × 0.07 mm
β = 87.108 (2)°
Data collection top
Oxford Diffraction Xcalibur Ruby Gemini
diffractometer
34199 independent reflections
Absorption correction: analytical
(CrysAlis PRO; Oxford Diffraction, 2007)
26391 reflections with I > 2σ(I)
Tmin = 0.527, Tmax = 0.925Rint = 0.040
65382 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.08038 restraints
wR(F2) = 0.253H-atom parameters constrained
S = 1.08Δρmax = 1.54 e Å3
34199 reflectionsΔρmin = 0.92 e Å3
1908 parameters
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
S1A0.51353 (4)0.61647 (3)0.36288 (2)0.03841 (13)
S2A0.44161 (4)0.96872 (3)0.38756 (2)0.03441 (12)
Na1A0.33272 (5)0.87110 (5)0.24731 (4)0.03182 (19)
Na2A0.47429 (3)0.79912 (5)0.35234 (4)0.0384 (2)
O1A0.31408 (9)0.76703 (8)0.22503 (6)0.0288 (3)
O2A0.21297 (10)0.90401 (10)0.29489 (7)0.0350 (4)
O3A0.27596 (9)1.00639 (8)0.23513 (6)0.0285 (3)
O4A0.38475 (9)0.87190 (10)0.16306 (7)0.0357 (4)
O5A0.41757 (10)0.75671 (9)0.29278 (7)0.0367 (4)
O6A0.59331 (12)0.59701 (13)0.34715 (9)0.0534 (5)
O7A0.47953 (13)0.68057 (11)0.39304 (8)0.0492 (5)
O8A0.39788 (9)0.91474 (9)0.29900 (7)0.0327 (3)
O9A0.51710 (11)0.96324 (12)0.36985 (7)0.0452 (4)
O10A0.44125 (13)0.89548 (11)0.40937 (7)0.0460 (5)
O1W0.59359 (5)0.80068 (18)0.34534 (10)0.1235 (15)
H1W10.62650.75590.33440.185*
H1W20.61470.78710.37600.185*
N1A0.45908 (13)0.62449 (11)0.31496 (8)0.0374 (5)
N2A0.38431 (17)0.39210 (16)0.50674 (10)0.0546 (6)
N3A0.37469 (13)1.01864 (11)0.34416 (8)0.0358 (4)
N4A0.23365 (19)1.1513 (3)0.57481 (13)0.0805 (11)
C1A0.25576 (13)0.76883 (12)0.19343 (9)0.0286 (4)
C2A0.27076 (13)0.76422 (12)0.14043 (9)0.0301 (5)
C3A0.21364 (14)0.76213 (14)0.10967 (10)0.0354 (5)
H3AA0.22380.75710.07390.042*
C4A0.14182 (14)0.76725 (14)0.12987 (11)0.0370 (5)
C5A0.12821 (14)0.77527 (14)0.18229 (11)0.0363 (5)
H5AA0.07930.78000.19650.044*
C6A0.18451 (13)0.77656 (12)0.21464 (10)0.0307 (5)
C7A0.08024 (16)0.76607 (17)0.09425 (13)0.0478 (7)
C8A0.1171 (2)0.6949 (2)0.06615 (18)0.0767 (12)
H8AA0.16130.69630.04540.115*
H8AB0.07780.69460.04330.115*
H8AC0.13610.64810.09170.115*
C9A0.0533 (3)0.8376 (2)0.0540 (2)0.0977 (15)
H9AA0.02630.88400.07130.147*
H9AB0.01720.83560.02910.147*
H9AC0.09900.83950.03560.147*
C10A0.0090 (2)0.7659 (4)0.1239 (2)0.0999 (15)
H10A0.01580.81230.14130.150*
H10B0.02570.71960.14990.150*
H10C0.02870.76550.09960.150*
C11A0.16477 (14)0.78942 (13)0.27093 (10)0.0334 (5)
H11A0.14000.75610.28690.040*
H11B0.21330.77590.29090.040*
C12A0.10853 (14)0.87415 (14)0.27209 (10)0.0335 (5)
C13A0.02936 (14)0.90019 (15)0.26012 (10)0.0369 (5)
H13A0.01000.86310.25760.044*
C14A0.02267 (14)0.97858 (16)0.25176 (11)0.0394 (6)
C15A0.00718 (15)1.03149 (15)0.25570 (12)0.0408 (6)
H15A0.02681.08520.24870.049*
C16A0.08550 (14)1.00849 (14)0.26958 (11)0.0372 (5)
C17A0.13504 (14)0.92919 (14)0.27923 (10)0.0337 (5)
C18A0.10971 (15)1.00211 (17)0.23978 (13)0.0455 (6)
C19A0.14768 (18)0.9826 (2)0.28923 (15)0.0597 (9)
H19A0.12050.92690.30110.090*
H19B0.20310.99710.28220.090*
H19C0.14391.01140.31620.090*
C20A0.15429 (18)1.0883 (2)0.21931 (19)0.0657 (10)
H20A0.15621.11920.24650.099*
H20B0.20791.09970.20930.099*
H20C0.12731.10110.18900.099*
C21A0.11595 (17)0.9558 (2)0.19799 (14)0.0549 (8)
H21A0.08630.90030.20950.082*
H21B0.09430.96990.16530.082*
H21C0.17130.96800.19260.082*
C22A0.11665 (15)1.06894 (14)0.27185 (11)0.0389 (5)
H22A0.07561.11410.28640.047*
H22B0.16301.04630.29550.047*
C23A0.13981 (14)1.09613 (13)0.21881 (11)0.0352 (5)
C24A0.08372 (15)1.15606 (14)0.18551 (12)0.0414 (6)
H24A0.03081.17940.19670.050*
C25A0.10214 (16)1.18282 (15)0.13692 (12)0.0432 (6)
C26A0.17925 (15)1.14529 (14)0.12037 (11)0.0393 (5)
H26A0.19271.16210.08680.047*
C27A0.23755 (13)1.08366 (13)0.15146 (10)0.0330 (5)
C28A0.21717 (13)1.06223 (12)0.20142 (9)0.0302 (5)
C29A0.04207 (19)1.25256 (18)0.10172 (15)0.0574 (8)
C30A0.0420 (2)1.2751 (3)0.1218 (2)0.0952 (17)
H30A0.04511.28750.15730.143*
H30B0.05541.23180.12160.143*
H30C0.07891.32050.09930.143*
C31A0.0618 (2)1.3207 (2)0.10166 (19)0.0735 (11)
H31A0.05781.33390.13700.110*
H31B0.02471.36540.07870.110*
H31C0.11541.30670.08920.110*
C32A0.0469 (3)1.2325 (3)0.0462 (2)0.1041 (18)
H32A0.09881.22310.03200.156*
H32B0.00621.27560.02430.156*
H32C0.03871.18580.04680.156*
C33A0.31772 (14)1.03813 (14)0.12911 (10)0.0353 (5)
H33A0.35701.01100.15760.042*
H33B0.33431.07380.10640.042*
C34A0.31318 (14)0.97931 (15)0.09782 (10)0.0346 (5)
C35A0.27532 (16)1.00493 (16)0.04919 (10)0.0399 (5)
H35A0.25811.05770.03490.048*
C36A0.26193 (16)0.95554 (16)0.02088 (10)0.0402 (6)
C37A0.28557 (15)0.87945 (15)0.04342 (10)0.0386 (5)
H37A0.27480.84560.02550.046*
C38A0.32436 (13)0.85071 (14)0.09118 (9)0.0330 (5)
C39A0.34024 (13)0.90133 (14)0.11704 (9)0.0331 (5)
C40A0.22002 (18)0.98372 (18)0.03236 (11)0.0472 (7)
C41A0.1415 (2)0.9789 (3)0.02748 (16)0.0748 (11)
H41A0.10981.01000.00090.112*
H41B0.15100.92480.01750.112*
H41C0.11330.99870.06090.112*
C42A0.2036 (3)1.0673 (2)0.05302 (16)0.0855 (14)
H42A0.17051.10170.02850.128*
H42B0.17641.08230.08670.128*
H42C0.25331.07150.05710.128*
C43A0.2702 (2)0.9311 (3)0.07185 (13)0.0700 (11)
H43A0.27930.87760.05970.105*
H43B0.32080.93370.07550.105*
H43C0.24270.94830.10550.105*
C44A0.34373 (14)0.76752 (14)0.11561 (10)0.0346 (5)
H44A0.36290.73260.08860.042*
H44B0.38580.74990.14220.042*
C45A0.22228 (19)0.90783 (17)0.34877 (10)0.0536 (7)
H45A0.17170.94480.36170.064*
H45B0.26160.92790.35200.064*
C46A0.2480 (2)0.83112 (18)0.38188 (10)0.0653 (10)
H46A0.29930.79400.36990.078*
H46B0.20920.81040.37890.078*
C47A0.2550 (3)0.8403 (2)0.43777 (11)0.0695 (10)
H47A0.28940.86640.43970.083*
H47B0.20240.87410.45010.083*
C48A0.2874 (3)0.7659 (2)0.47260 (14)0.0847 (13)
H48A0.29000.77550.50830.127*
H48B0.34030.73270.46130.127*
H48C0.25330.74000.47130.127*
C49A0.46812 (14)0.8440 (2)0.14930 (14)0.0594 (8)
H49A0.48060.88870.13990.071*
H49B0.47840.81600.11870.071*
C50A0.51951 (15)0.79136 (19)0.19353 (13)0.0587 (8)
H50A0.50330.74960.20520.070*
H50B0.51320.82080.22290.070*
C51A0.60476 (16)0.7561 (2)0.17791 (16)0.0754 (11)
H51A0.62100.79760.16550.090*
H51B0.61180.72510.14930.090*
C52A0.6550 (2)0.7048 (3)0.2245 (2)0.114 (2)
H52A0.70870.67440.21320.171*
H52B0.63290.66970.24040.171*
H52C0.65590.73710.25000.171*
C53A0.36162 (13)0.69015 (12)0.25003 (9)0.0301 (5)
H53A0.39230.65670.22380.036*
H53B0.32770.66780.26820.036*
C54A0.41714 (13)0.69385 (13)0.28890 (9)0.0285 (4)
C55A0.51325 (15)0.53437 (13)0.40287 (10)0.0351 (5)
C56A0.58467 (16)0.47611 (15)0.41798 (10)0.0396 (5)
H56A0.63130.47810.40430.047*
C57A0.58920 (17)0.41232 (15)0.45425 (11)0.0419 (6)
H57A0.63910.37260.46600.050*
C58A0.52261 (17)0.40770 (15)0.47234 (10)0.0414 (6)
H58A0.52660.36530.49730.050*
C59A0.44761 (16)0.46456 (15)0.45481 (10)0.0390 (5)
C60A0.37674 (19)0.45871 (17)0.47294 (11)0.0467 (6)
C61A0.30504 (18)0.51978 (19)0.45956 (13)0.0521 (7)
H61A0.25830.51680.47210.063*
C62A0.30007 (18)0.58614 (18)0.42786 (12)0.0505 (7)
H62A0.24980.62780.41950.061*
C63A0.36558 (16)0.59297 (15)0.40849 (11)0.0420 (6)
H63A0.36020.63870.38660.050*
C64A0.44164 (15)0.53202 (13)0.42096 (9)0.0355 (5)
C65A0.4193 (2)0.3187 (2)0.48626 (16)0.0660 (9)
H65A0.45640.32020.45890.099*
H65B0.37800.30940.47170.099*
H65C0.44730.27700.51430.099*
C66A0.3173 (2)0.3993 (3)0.53831 (16)0.0740 (10)
H66A0.29930.44600.55530.111*
H66B0.33220.35380.56480.111*
H66C0.27490.40310.51630.111*
C67A0.30717 (14)1.04375 (13)0.26547 (9)0.0325 (5)
H67A0.26381.08310.28310.039*
H67B0.33341.07030.24230.039*
C68A0.36576 (13)0.98418 (13)0.30566 (9)0.0287 (4)
C69A0.41109 (14)1.03086 (13)0.43660 (9)0.0326 (5)
C70A0.45821 (14)1.06473 (14)0.44613 (9)0.0335 (5)
H70A0.50501.05500.42700.040*
C71A0.43636 (16)1.11445 (15)0.48488 (11)0.0396 (5)
H71A0.46811.13910.49130.048*
C72A0.36977 (18)1.12731 (17)0.51314 (11)0.0451 (6)
H72A0.35621.16060.53920.054*
C73A0.32075 (17)1.09213 (17)0.50446 (11)0.0439 (6)
C74A0.24974 (19)1.1046 (2)0.53411 (14)0.0609 (9)
C75A0.2014 (2)1.0747 (3)0.52080 (16)0.0693 (10)
H75A0.15371.08520.53900.083*
C76A0.2208 (2)1.0290 (2)0.48102 (16)0.0644 (9)
H76A0.18631.00830.47280.077*
C77A0.28779 (18)1.01326 (19)0.45372 (13)0.0512 (7)
H77A0.29970.98130.42700.061*
C78A0.34064 (15)1.04397 (15)0.46461 (10)0.0383 (5)
C79A0.2852 (3)1.1051 (4)0.6212 (2)0.0998 (17)
H79A0.33851.07390.60960.150*
H79B0.26391.07100.64000.150*
H79C0.28671.14040.64410.150*
C80A0.1528 (3)1.1838 (4)0.5922 (2)0.113 (2)
H80A0.11841.22040.56400.170*
H80B0.14851.21080.62220.170*
H80C0.13681.14200.60230.170*
S1B0.00248 (4)0.67528 (4)0.29971 (4)0.05278 (19)
S2B0.03275 (4)0.36767 (4)0.26417 (4)0.0613 (2)
Na1B0.006053 (16)0.51233 (3)0.258386 (17)0.0751 (5)
Na2B0.21544 (5)0.41753 (5)0.24189 (4)0.0349 (2)
O1B0.26323 (9)0.51072 (8)0.23582 (7)0.0317 (3)
O2B0.22183 (10)0.43315 (10)0.15011 (8)0.0408 (4)
O3B0.24895 (8)0.28883 (9)0.23450 (7)0.0310 (3)
O4B0.28388 (9)0.37151 (9)0.32189 (7)0.0337 (4)
O5B0.12010 (10)0.53136 (10)0.26675 (9)0.0471 (5)
O6B0.04104 (12)0.63448 (14)0.27932 (12)0.0635 (7)
O7B0.04735 (13)0.75726 (13)0.29601 (11)0.0615 (6)
O8B0.10564 (10)0.39458 (10)0.24480 (10)0.0498 (5)
O9B0.07649 (15)0.41413 (15)0.21792 (15)0.0868 (10)
O10B0.03405 (15)0.41209 (14)0.30427 (14)0.0848 (9)
O2W0.06963 (8)0.55631 (4)0.17973 (4)0.258 (4)*
H2W10.07930.52080.17280.387*
H2W20.08450.59490.17100.387*
N1B0.08127 (13)0.66047 (13)0.27480 (11)0.0472 (6)
N2B0.1262 (3)0.6200 (3)0.53855 (18)0.0932 (12)
N3B0.05368 (14)0.30579 (14)0.25186 (12)0.0530 (6)
N4B0.07703 (17)0.07382 (17)0.39399 (13)0.0599 (7)
C1B0.33879 (12)0.50430 (12)0.22439 (10)0.0298 (5)
C2B0.39294 (13)0.48242 (12)0.26478 (10)0.0306 (5)
C3B0.46769 (13)0.47863 (13)0.25263 (10)0.0320 (5)
H3BA0.50520.46420.27990.038*
C4B0.48837 (13)0.49545 (13)0.20195 (10)0.0335 (5)
C5B0.43318 (14)0.51460 (13)0.16267 (10)0.0338 (5)
H5BA0.44680.52550.12780.041*
C6B0.35810 (13)0.51839 (12)0.17270 (10)0.0313 (5)
C7B0.56901 (14)0.49492 (15)0.18909 (12)0.0398 (6)
C8B0.60471 (18)0.4520 (2)0.14241 (15)0.0604 (8)
H8BA0.61020.39890.15000.091*
H8BB0.65650.45090.13530.091*
H8BC0.57030.47880.11190.091*
C9B0.62623 (18)0.4576 (3)0.23493 (16)0.0680 (10)
H9BA0.60460.48640.26450.102*
H9BB0.67660.45850.22520.102*
H9BC0.63440.40390.24460.102*
C10B0.55740 (17)0.57857 (18)0.17609 (17)0.0582 (9)
H10D0.53490.60620.20600.087*
H10E0.52160.60400.14610.087*
H10F0.60820.57920.16780.087*
C11B0.30293 (14)0.53119 (13)0.12810 (10)0.0341 (5)
H11C0.30540.57100.10060.041*
H11D0.24820.55010.14070.041*
C12B0.32604 (14)0.45578 (13)0.10580 (10)0.0336 (5)
C13B0.38980 (15)0.43093 (14)0.07186 (10)0.0365 (5)
H13B0.41440.46400.06100.044*
C14B0.41822 (16)0.35965 (15)0.05368 (10)0.0381 (5)
C15B0.38314 (16)0.31082 (14)0.07236 (10)0.0370 (5)
H15B0.40330.26090.06160.044*
C16B0.32016 (14)0.33238 (14)0.10590 (10)0.0349 (5)
C17B0.28948 (14)0.40753 (14)0.12043 (10)0.0345 (5)
C18B0.48584 (18)0.33250 (16)0.01536 (12)0.0470 (6)
C19B0.4575 (3)0.3132 (3)0.03287 (14)0.0704 (9)
H19D0.44080.27220.02230.106*
H19E0.50060.29570.05760.106*
H19F0.41320.35960.04930.106*
C20B0.5538 (2)0.2603 (2)0.04142 (17)0.0678 (10)
H20D0.57070.27230.07270.102*
H20E0.59780.24300.01730.102*
H20F0.53680.21920.05110.102*
C21B0.5139 (2)0.39474 (19)0.00341 (14)0.0578 (8)
H21D0.52970.41040.02660.087*
H21E0.47110.43980.02240.087*
H21F0.55890.37390.02640.087*
C22B0.28957 (15)0.27357 (14)0.12793 (10)0.0362 (5)
H22C0.23520.30100.14020.043*
H22D0.28860.24370.10030.043*
C23B0.34173 (13)0.21854 (13)0.17282 (10)0.0320 (5)
C24B0.41299 (14)0.15695 (13)0.16328 (10)0.0350 (5)
H24B0.42650.14740.12850.042*
C25B0.46491 (14)0.10904 (13)0.20324 (10)0.0342 (5)
C26B0.44493 (13)0.12565 (13)0.25397 (10)0.0322 (5)
H26B0.48070.09460.28150.039*
C27B0.37391 (13)0.18665 (12)0.26553 (9)0.0291 (4)
C28B0.32219 (13)0.23060 (12)0.22410 (10)0.0300 (5)
C29B0.54265 (15)0.03962 (15)0.19378 (12)0.0412 (6)
C30B0.5440 (2)0.03375 (17)0.22678 (15)0.0619 (9)
H30D0.54590.02950.26370.093*
H30E0.59050.07930.21820.093*
H30F0.49650.03900.21940.093*
C31B0.55011 (19)0.02481 (18)0.13690 (13)0.0541 (8)
H31D0.54740.07100.11430.081*
H31E0.50710.01330.12790.081*
H31F0.60060.01930.13220.081*
C32B0.61116 (19)0.0550 (2)0.20686 (19)0.0720 (11)
H32D0.60890.10120.18450.108*
H32E0.66070.01040.20120.108*
H32F0.60820.06350.24330.108*
C33B0.35632 (13)0.20541 (13)0.32090 (10)0.0318 (5)
H33C0.37250.15690.34530.038*
H33D0.29910.23680.32460.038*
C34B0.40062 (13)0.25007 (13)0.33382 (9)0.0312 (5)
C35B0.48024 (14)0.21088 (14)0.34609 (10)0.0332 (5)
H35B0.50460.15590.34950.040*
C36B0.52639 (14)0.24894 (15)0.35371 (10)0.0352 (5)
C37B0.48935 (13)0.32943 (14)0.34627 (9)0.0330 (5)
H37B0.51960.35670.35000.040*
C38B0.40985 (13)0.37187 (13)0.33356 (9)0.0316 (5)
C39B0.36485 (13)0.33107 (13)0.33017 (9)0.0293 (4)
C40B0.61283 (15)0.20154 (17)0.37079 (12)0.0434 (6)
C41B0.65415 (16)0.2539 (2)0.37139 (15)0.0559 (8)
H41D0.62620.29290.39450.084*
H41E0.65430.27960.33610.084*
H41F0.70840.22250.38390.084*
C42B0.6157 (2)0.1605 (3)0.42614 (15)0.0680 (10)
H42D0.59290.19920.45010.102*
H42E0.67040.12610.43630.102*
H42F0.58560.13010.42730.102*
C43B0.6563 (2)0.1420 (2)0.33456 (18)0.0769 (12)
H43D0.65430.16840.29920.115*
H43E0.63150.10700.33490.115*
H43F0.71120.11220.34610.115*
C44B0.37512 (14)0.45953 (13)0.32037 (10)0.0323 (5)
H44C0.31750.48210.32510.039*
H44D0.39730.48060.34430.039*
C45B0.15266 (19)0.4740 (3)0.11606 (19)0.0959 (15)*
H45C0.14930.43670.09510.115*
H45D0.16050.51420.09170.115*
C46B0.0758 (3)0.5120 (5)0.14246 (19)0.151 (3)*
H46C0.07850.54870.16430.181*
H46D0.06540.47230.16540.181*
C47B0.00954 (15)0.5551 (2)0.10306 (11)0.208 (5)*
H47C0.03570.54390.11370.250*
H47D0.00780.61150.10120.250*
C48B0.0376 (7)0.5299 (8)0.0505 (2)0.397 (13)*
H48D0.00470.55890.02470.595*
H48E0.05270.47430.05220.595*
H48F0.08310.54000.04050.595*
C49B0.24115 (15)0.40263 (15)0.36751 (10)0.0452 (6)
H49C0.18910.44490.35630.054*
H49D0.27010.42540.38440.054*
C50B0.22906 (16)0.34466 (18)0.40667 (13)0.0564 (8)
H50C0.27910.29680.41140.068*
H50D0.21650.36530.44040.068*
C51B0.1662 (2)0.3241 (2)0.39340 (15)0.0677 (9)
H51C0.18120.29670.36240.081*
H51D0.11680.37170.38520.081*
C52B0.1538 (4)0.2721 (4)0.4393 (3)0.154 (3)
H52D0.10370.27000.43480.231*
H52E0.15290.29320.47160.231*
H52F0.19690.21980.44110.231*
C53B0.21057 (14)0.58709 (13)0.24726 (12)0.0405 (6)
H53C0.20290.62530.21590.049*
H53D0.23370.60100.27510.049*
C54B0.13147 (15)0.58940 (14)0.26465 (12)0.0404 (6)
C55B0.02160 (19)0.6349 (2)0.36650 (16)0.0594 (8)
C56B0.0184 (3)0.5659 (2)0.38267 (19)0.0759 (11)
H56B0.00380.54550.36050.091*
C57B0.0485 (3)0.5245 (3)0.43286 (19)0.0816 (12)
H57B0.04830.47560.44350.098*
C58B0.0771 (3)0.5550 (3)0.46467 (19)0.0771 (11)
H58B0.10000.52610.49710.093*
C59B0.0738 (2)0.6301 (2)0.45087 (18)0.0672 (10)
C60B0.0987 (2)0.6634 (3)0.48673 (17)0.0723 (10)
C61B0.1011 (3)0.7335 (3)0.4726 (2)0.0791 (12)
H61B0.11700.75620.49700.095*
C62B0.0792 (2)0.7716 (2)0.42102 (19)0.0702 (10)
H62B0.08310.81890.41090.084*
C63B0.05304 (19)0.7425 (2)0.38582 (16)0.0592 (8)
H63B0.03770.76990.35190.071*
C64B0.04862 (17)0.67105 (19)0.39975 (15)0.0548 (8)
C65B0.0655 (5)0.6177 (5)0.5711 (3)0.134 (2)
H65D0.02800.60960.55100.201*
H65E0.03840.66690.58530.201*
H65F0.08760.57510.59960.201*
C66B0.1772 (4)0.6390 (4)0.5667 (2)0.110 (2)
H66D0.22030.63930.54430.166*
H66E0.19880.60030.59740.166*
H66F0.14730.69030.57760.166*
C67B0.18976 (13)0.26105 (13)0.24091 (11)0.0354 (5)
H67C0.20160.22210.27230.043*
H67D0.18880.23610.21040.043*
C68B0.11111 (15)0.32850 (15)0.24627 (11)0.0394 (6)
C69B0.07567 (17)0.30435 (17)0.28910 (16)0.0560 (8)
C70B0.14417 (17)0.3182 (2)0.26614 (18)0.0644 (10)
H70B0.16770.36110.23990.077*
C71B0.18059 (17)0.2686 (2)0.28132 (17)0.0622 (10)
H71B0.22860.27830.26530.075*
C72B0.14672 (17)0.20683 (18)0.31911 (15)0.0554 (8)
H72B0.17170.17390.32890.067*
C73B0.07589 (17)0.19070 (18)0.34392 (13)0.0502 (7)
C74B0.03831 (18)0.12351 (19)0.38177 (14)0.0529 (7)
C75B0.0322 (2)0.1075 (2)0.40296 (16)0.0654 (9)
H75B0.05790.06160.42670.078*
C76B0.0677 (2)0.1585 (2)0.39010 (18)0.0687 (10)
H76B0.11640.14700.40590.082*
C77B0.03293 (19)0.22359 (19)0.35536 (16)0.0589 (8)
H77B0.05690.25790.34820.071*
C78B0.03867 (16)0.24120 (17)0.32965 (14)0.0515 (7)
C79B0.1335 (2)0.0987 (3)0.43592 (17)0.0743 (11)
H79D0.16420.15510.42990.111*
H79E0.10510.08390.46920.111*
H79F0.16890.07390.43670.111*
C80B0.0254 (2)0.0087 (2)0.40292 (18)0.0699 (10)
H80D0.01440.02210.37580.105*
H80E0.05630.03790.40210.105*
H80F0.00060.02170.43700.105*
N1S0.6342 (2)0.2529 (3)0.1977 (3)0.136 (2)
C11S0.5674 (2)0.2728 (2)0.19960 (18)0.0694 (11)
C12S0.48415 (16)0.29893 (15)0.20309 (12)0.0421 (6)
H12A0.46870.26590.18570.063*
H12B0.45740.35250.18620.063*
H12C0.46930.29630.23970.063*
N2S0.02722 (19)1.0791 (2)0.09920 (16)0.0775 (10)
C21S0.03342 (18)1.03317 (18)0.11284 (14)0.0522 (7)
C22S0.11086 (17)0.97632 (17)0.13048 (13)0.0469 (6)
H22E0.10810.95340.16620.070*
H22F0.14621.00130.12940.070*
H22G0.13090.93570.10780.070*
N3S0.2787 (3)0.6907 (5)0.0167 (2)0.146 (3)
C31S0.2538 (2)0.7199 (4)0.0571 (2)0.0889 (15)
C32S0.2221 (2)0.7589 (3)0.10680 (19)0.0825 (13)
H32G0.17320.80520.10290.124*
H32H0.21110.72430.12580.124*
H32I0.25990.77410.12610.124*
N4S0.7989 (9)0.7774 (11)0.1604 (5)0.405 (5)
C41S0.8028 (7)0.7888 (7)0.2000 (4)0.178 (3)
C42S0.7803 (5)0.8001 (6)0.2453 (4)0.167 (4)
H42G0.75350.85590.24710.251*
H42H0.82580.77620.26900.251*
H42I0.74390.77700.25540.251*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S1A0.0492 (3)0.0285 (3)0.0396 (3)0.0185 (2)0.0181 (2)0.0007 (2)
S2A0.0456 (3)0.0288 (2)0.0305 (3)0.0157 (2)0.0086 (2)0.0077 (2)
Na1A0.0361 (4)0.0230 (4)0.0374 (5)0.0123 (3)0.0105 (4)0.0058 (3)
Na2A0.0460 (5)0.0278 (4)0.0439 (5)0.0170 (4)0.0163 (4)0.0035 (4)
O1A0.0299 (7)0.0221 (7)0.0355 (8)0.0107 (6)0.0099 (6)0.0057 (6)
O2A0.0357 (8)0.0330 (8)0.0390 (9)0.0157 (6)0.0043 (7)0.0085 (7)
O3A0.0310 (7)0.0218 (7)0.0350 (8)0.0123 (6)0.0092 (6)0.0053 (6)
O4A0.0335 (7)0.0326 (8)0.0416 (9)0.0134 (6)0.0124 (7)0.0059 (7)
O5A0.0416 (8)0.0266 (7)0.0444 (9)0.0161 (6)0.0176 (7)0.0021 (7)
O6A0.0529 (10)0.0558 (11)0.0558 (12)0.0309 (9)0.0163 (9)0.0098 (9)
O7A0.0788 (12)0.0315 (8)0.0434 (10)0.0279 (9)0.0244 (9)0.0022 (7)
O8A0.0352 (7)0.0255 (7)0.0381 (8)0.0118 (6)0.0089 (7)0.0076 (6)
O9A0.0455 (9)0.0472 (10)0.0379 (9)0.0119 (8)0.0024 (8)0.0173 (8)
O10A0.0695 (12)0.0311 (8)0.0384 (9)0.0211 (8)0.0170 (9)0.0040 (7)
O1W0.0736 (19)0.132 (3)0.177 (4)0.041 (2)0.003 (2)0.067 (3)
N1A0.0470 (11)0.0245 (9)0.0388 (11)0.0119 (8)0.0162 (9)0.0048 (8)
N2A0.0783 (15)0.0619 (14)0.0446 (13)0.0479 (12)0.0042 (12)0.0147 (11)
N3A0.0492 (10)0.0263 (9)0.0343 (10)0.0173 (8)0.0113 (9)0.0048 (7)
N4A0.0526 (15)0.117 (3)0.0589 (17)0.0223 (17)0.0216 (14)0.0301 (18)
C1A0.0294 (9)0.0211 (9)0.0370 (11)0.0108 (8)0.0077 (8)0.0072 (8)
C2A0.0302 (10)0.0230 (9)0.0365 (11)0.0090 (8)0.0070 (9)0.0080 (8)
C3A0.0372 (11)0.0326 (11)0.0372 (12)0.0132 (9)0.0093 (9)0.0104 (9)
C4A0.0340 (11)0.0308 (11)0.0473 (13)0.0126 (9)0.0142 (10)0.0091 (10)
C5A0.0316 (10)0.0290 (11)0.0502 (14)0.0139 (9)0.0078 (10)0.0064 (10)
C6A0.0305 (10)0.0205 (9)0.0399 (12)0.0088 (8)0.0068 (9)0.0058 (8)
C7A0.0363 (12)0.0454 (14)0.0624 (17)0.0135 (11)0.0193 (12)0.0169 (13)
C8A0.0577 (17)0.068 (2)0.106 (3)0.0147 (16)0.0360 (19)0.044 (2)
C9A0.104 (2)0.058 (2)0.130 (4)0.032 (2)0.090 (3)0.016 (2)
C10A0.0674 (19)0.173 (4)0.099 (3)0.078 (2)0.005 (2)0.054 (3)
C11A0.0349 (10)0.0270 (10)0.0403 (12)0.0151 (9)0.0046 (9)0.0040 (9)
C12A0.0336 (10)0.0300 (11)0.0367 (12)0.0133 (9)0.0022 (9)0.0065 (9)
C13A0.0347 (11)0.0364 (12)0.0439 (13)0.0186 (9)0.0024 (10)0.0089 (10)
C14A0.0318 (11)0.0409 (13)0.0468 (14)0.0160 (10)0.0053 (10)0.0107 (10)
C15A0.0346 (11)0.0305 (11)0.0540 (15)0.0106 (9)0.0075 (11)0.0105 (10)
C16A0.0355 (11)0.0337 (11)0.0451 (13)0.0160 (9)0.0076 (10)0.0132 (10)
C17A0.0345 (10)0.0326 (11)0.0372 (12)0.0164 (9)0.0028 (9)0.0093 (9)
C18A0.0294 (11)0.0452 (14)0.0593 (17)0.0129 (10)0.0023 (11)0.0110 (12)
C19A0.0361 (13)0.072 (2)0.069 (2)0.0217 (14)0.0116 (13)0.0133 (17)
C20A0.0343 (13)0.0484 (17)0.105 (3)0.0099 (13)0.0076 (16)0.0070 (18)
C21A0.0364 (13)0.0601 (18)0.0669 (19)0.0180 (13)0.0068 (13)0.0127 (15)
C22A0.0388 (11)0.0305 (11)0.0501 (14)0.0151 (9)0.0066 (10)0.0161 (10)
C23A0.0328 (10)0.0252 (10)0.0504 (14)0.0127 (8)0.0053 (10)0.0113 (9)
C24A0.0314 (11)0.0272 (11)0.0641 (17)0.0095 (9)0.0085 (11)0.0098 (11)
C25A0.0435 (12)0.0272 (11)0.0589 (16)0.0143 (10)0.0213 (12)0.0019 (11)
C26A0.0462 (12)0.0319 (11)0.0423 (13)0.0190 (10)0.0163 (11)0.0000 (10)
C27A0.0350 (10)0.0269 (10)0.0421 (12)0.0166 (8)0.0094 (9)0.0061 (9)
C28A0.0325 (10)0.0218 (9)0.0381 (11)0.0126 (8)0.0101 (9)0.0038 (8)
C29A0.0526 (15)0.0379 (14)0.073 (2)0.0124 (12)0.0314 (15)0.0051 (14)
C30A0.0469 (18)0.065 (2)0.152 (5)0.0135 (17)0.043 (2)0.030 (3)
C31A0.077 (2)0.0363 (15)0.096 (3)0.0170 (15)0.039 (2)0.0136 (16)
C32A0.115 (3)0.075 (3)0.094 (3)0.011 (3)0.074 (3)0.000 (2)
C33A0.0384 (11)0.0347 (11)0.0385 (12)0.0210 (9)0.0044 (9)0.0041 (9)
C34A0.0341 (10)0.0368 (11)0.0356 (12)0.0173 (9)0.0012 (9)0.0075 (9)
C35A0.0450 (12)0.0390 (12)0.0368 (12)0.0190 (10)0.0012 (10)0.0057 (10)
C36A0.0445 (12)0.0429 (13)0.0323 (12)0.0172 (11)0.0032 (10)0.0076 (10)
C37A0.0422 (12)0.0398 (12)0.0348 (12)0.0163 (10)0.0023 (10)0.0127 (10)
C38A0.0313 (10)0.0348 (11)0.0324 (11)0.0124 (9)0.0001 (9)0.0094 (9)
C39A0.0313 (10)0.0350 (11)0.0336 (11)0.0137 (9)0.0023 (9)0.0078 (9)
C40A0.0579 (15)0.0472 (15)0.0323 (12)0.0181 (13)0.0102 (11)0.0044 (11)
C41A0.0589 (19)0.095 (3)0.058 (2)0.023 (2)0.0217 (16)0.0012 (19)
C42A0.139 (4)0.061 (2)0.054 (2)0.041 (2)0.040 (2)0.0069 (16)
C43A0.077 (2)0.077 (2)0.0371 (15)0.0145 (19)0.0082 (15)0.0111 (15)
C44A0.0341 (11)0.0312 (11)0.0383 (12)0.0112 (9)0.0021 (9)0.0137 (9)
C45A0.0553 (15)0.0601 (17)0.0498 (16)0.0253 (14)0.0043 (13)0.0188 (13)
C46A0.074 (2)0.0555 (19)0.0480 (17)0.0090 (17)0.0086 (16)0.0131 (14)
C47A0.088 (2)0.072 (2)0.0480 (18)0.033 (2)0.0028 (17)0.0112 (16)
C48A0.109 (3)0.070 (2)0.065 (2)0.027 (2)0.009 (2)0.017 (2)
C49A0.0414 (14)0.0609 (18)0.077 (2)0.0244 (13)0.0053 (15)0.0024 (16)
C50A0.0503 (15)0.0538 (17)0.073 (2)0.0231 (14)0.0055 (15)0.0077 (15)
C51A0.0450 (16)0.073 (2)0.109 (3)0.0229 (16)0.0008 (19)0.025 (2)
C52A0.065 (3)0.106 (4)0.163 (6)0.031 (3)0.022 (3)0.004 (4)
C53A0.0316 (10)0.0224 (9)0.0359 (11)0.0098 (8)0.0074 (9)0.0067 (8)
C54A0.0304 (9)0.0265 (10)0.0294 (10)0.0120 (8)0.0036 (8)0.0060 (8)
C55A0.0480 (12)0.0244 (10)0.0336 (11)0.0147 (9)0.0122 (10)0.0050 (8)
C56A0.0449 (12)0.0352 (12)0.0388 (12)0.0161 (10)0.0109 (10)0.0061 (10)
C57A0.0503 (13)0.0272 (11)0.0435 (13)0.0119 (10)0.0200 (11)0.0006 (10)
C58A0.0608 (15)0.0319 (11)0.0358 (12)0.0231 (11)0.0097 (11)0.0047 (9)
C59A0.0544 (13)0.0351 (11)0.0344 (12)0.0227 (10)0.0063 (10)0.0124 (9)
C60A0.0678 (16)0.0499 (14)0.0378 (13)0.0363 (13)0.0029 (12)0.0179 (11)
C61A0.0521 (14)0.0599 (16)0.0538 (16)0.0279 (13)0.0055 (13)0.0267 (13)
C62A0.0480 (14)0.0500 (15)0.0519 (16)0.0147 (12)0.0024 (12)0.0231 (13)
C63A0.0492 (13)0.0335 (12)0.0427 (13)0.0134 (10)0.0058 (11)0.0167 (10)
C64A0.0505 (12)0.0277 (10)0.0317 (11)0.0168 (9)0.0078 (10)0.0123 (9)
C65A0.091 (2)0.0520 (17)0.066 (2)0.0413 (17)0.0145 (18)0.0036 (15)
C66A0.085 (2)0.102 (3)0.061 (2)0.063 (2)0.0051 (18)0.0156 (19)
C67A0.0385 (11)0.0245 (10)0.0384 (12)0.0151 (9)0.0097 (9)0.0081 (9)
C68A0.0348 (10)0.0278 (10)0.0297 (10)0.0187 (8)0.0021 (8)0.0052 (8)
C69A0.0411 (11)0.0295 (10)0.0294 (10)0.0166 (9)0.0062 (9)0.0046 (8)
C70A0.0374 (11)0.0315 (11)0.0334 (11)0.0156 (9)0.0042 (9)0.0072 (9)
C71A0.0489 (13)0.0343 (11)0.0418 (13)0.0217 (10)0.0085 (11)0.0094 (10)
C72A0.0560 (15)0.0404 (13)0.0363 (13)0.0164 (12)0.0003 (11)0.0125 (10)
C73A0.0449 (13)0.0457 (14)0.0379 (13)0.0173 (11)0.0066 (11)0.0066 (11)
C74A0.0420 (15)0.080 (2)0.0513 (17)0.0184 (15)0.0077 (13)0.0114 (16)
C75A0.0463 (15)0.089 (3)0.072 (2)0.0351 (17)0.0068 (15)0.0069 (19)
C76A0.0538 (15)0.073 (2)0.076 (2)0.0411 (15)0.0047 (16)0.0048 (18)
C77A0.0527 (14)0.0532 (15)0.0557 (17)0.0330 (13)0.0044 (13)0.0032 (13)
C78A0.0412 (12)0.0378 (12)0.0368 (12)0.0187 (10)0.0008 (10)0.0026 (10)
C79A0.078 (3)0.146 (5)0.079 (3)0.045 (3)0.016 (2)0.042 (3)
C80A0.072 (3)0.128 (5)0.113 (4)0.016 (3)0.045 (3)0.038 (3)
S1B0.0368 (3)0.0371 (3)0.0843 (5)0.0136 (3)0.0180 (3)0.0222 (3)
S2B0.0422 (3)0.0352 (3)0.1073 (7)0.0177 (3)0.0296 (4)0.0195 (4)
Na1B0.0398 (6)0.0378 (6)0.1526 (15)0.0173 (5)0.0169 (7)0.0318 (7)
Na2B0.0294 (4)0.0241 (4)0.0554 (6)0.0128 (3)0.0024 (4)0.0150 (4)
O1B0.0272 (7)0.0210 (7)0.0495 (9)0.0105 (6)0.0042 (6)0.0142 (6)
O2B0.0323 (8)0.0347 (8)0.0584 (11)0.0148 (7)0.0023 (8)0.0152 (8)
O3B0.0272 (7)0.0224 (7)0.0473 (9)0.0120 (6)0.0017 (6)0.0132 (6)
O4B0.0295 (7)0.0300 (7)0.0447 (9)0.0131 (6)0.0030 (7)0.0153 (7)
O5B0.0296 (8)0.0304 (8)0.0857 (14)0.0137 (7)0.0103 (9)0.0226 (9)
O6B0.0361 (9)0.0506 (12)0.1038 (19)0.0151 (9)0.0095 (11)0.0269 (12)
O7B0.0470 (11)0.0440 (11)0.0907 (17)0.0136 (9)0.0123 (11)0.0253 (11)
O8B0.0328 (8)0.0284 (8)0.0918 (16)0.0145 (7)0.0070 (9)0.0169 (9)
O9B0.0567 (13)0.0455 (13)0.141 (3)0.0166 (11)0.0258 (16)0.0140 (15)
O10B0.0669 (13)0.0534 (12)0.149 (3)0.0347 (11)0.0592 (15)0.0528 (14)
N1B0.0401 (11)0.0301 (10)0.0738 (16)0.0153 (9)0.0169 (11)0.0195 (10)
N2B0.090 (2)0.104 (3)0.090 (3)0.046 (2)0.020 (2)0.023 (2)
N3B0.0385 (10)0.0400 (11)0.0897 (19)0.0221 (9)0.0245 (12)0.0281 (12)
N4B0.0565 (14)0.0558 (15)0.0691 (18)0.0287 (12)0.0110 (13)0.0026 (13)
C1B0.0281 (9)0.0205 (9)0.0450 (12)0.0122 (8)0.0052 (9)0.0133 (8)
C2B0.0324 (10)0.0216 (9)0.0428 (12)0.0137 (8)0.0059 (9)0.0155 (8)
C3B0.0317 (10)0.0243 (9)0.0437 (12)0.0132 (8)0.0000 (9)0.0118 (9)
C4B0.0288 (10)0.0247 (10)0.0487 (13)0.0119 (8)0.0063 (9)0.0117 (9)
C5B0.0335 (10)0.0238 (10)0.0444 (13)0.0124 (8)0.0044 (9)0.0077 (9)
C6B0.0294 (10)0.0196 (9)0.0457 (13)0.0098 (8)0.0001 (9)0.0094 (8)
C7B0.0288 (10)0.0372 (12)0.0545 (15)0.0149 (9)0.0072 (10)0.0101 (11)
C8B0.0418 (14)0.0656 (19)0.077 (2)0.0218 (13)0.0224 (14)0.0310 (16)
C9B0.0327 (13)0.091 (3)0.072 (2)0.0254 (15)0.0026 (14)0.0103 (19)
C10B0.0419 (13)0.0458 (15)0.094 (3)0.0271 (12)0.0138 (15)0.0097 (15)
C11B0.0331 (10)0.0227 (10)0.0454 (13)0.0106 (8)0.0016 (10)0.0053 (9)
C12B0.0348 (11)0.0275 (10)0.0369 (12)0.0113 (9)0.0065 (9)0.0046 (9)
C13B0.0427 (12)0.0319 (11)0.0376 (12)0.0188 (10)0.0009 (10)0.0040 (9)
C14B0.0458 (12)0.0341 (12)0.0343 (12)0.0168 (10)0.0007 (10)0.0063 (9)
C15B0.0484 (13)0.0290 (11)0.0342 (12)0.0159 (10)0.0019 (10)0.0079 (9)
C16B0.0393 (11)0.0327 (11)0.0363 (12)0.0175 (9)0.0037 (9)0.0081 (9)
C17B0.0349 (11)0.0307 (11)0.0389 (12)0.0137 (9)0.0036 (9)0.0077 (9)
C18B0.0593 (15)0.0387 (13)0.0471 (15)0.0248 (12)0.0145 (12)0.0121 (11)
C19B0.093 (2)0.091 (2)0.0494 (17)0.055 (2)0.0292 (17)0.0350 (16)
C20B0.0582 (18)0.0496 (18)0.076 (2)0.0108 (15)0.0224 (17)0.0014 (16)
C21B0.0681 (18)0.0467 (15)0.0629 (19)0.0297 (14)0.0223 (15)0.0130 (14)
C22B0.0420 (11)0.0327 (11)0.0408 (12)0.0206 (9)0.0023 (10)0.0106 (9)
C23B0.0370 (10)0.0254 (9)0.0419 (12)0.0194 (8)0.0020 (9)0.0109 (9)
C24B0.0409 (11)0.0277 (10)0.0427 (12)0.0186 (9)0.0079 (10)0.0144 (9)
C25B0.0335 (10)0.0256 (10)0.0480 (13)0.0152 (8)0.0076 (10)0.0135 (9)
C26B0.0317 (10)0.0232 (9)0.0441 (13)0.0128 (8)0.0003 (9)0.0088 (9)
C27B0.0312 (9)0.0211 (9)0.0406 (12)0.0150 (8)0.0020 (9)0.0104 (8)
C28B0.0294 (9)0.0206 (9)0.0443 (12)0.0124 (8)0.0023 (9)0.0128 (8)
C29B0.0373 (12)0.0294 (11)0.0544 (15)0.0106 (10)0.0094 (11)0.0148 (10)
C30B0.0653 (19)0.0308 (14)0.068 (2)0.0019 (13)0.0200 (16)0.0096 (13)
C31B0.0551 (16)0.0403 (14)0.0618 (18)0.0140 (12)0.0181 (14)0.0205 (13)
C32B0.0363 (14)0.074 (2)0.106 (3)0.0149 (15)0.0101 (16)0.047 (2)
C33B0.0333 (10)0.0245 (9)0.0410 (12)0.0142 (8)0.0020 (9)0.0098 (9)
C34B0.0356 (10)0.0297 (10)0.0326 (11)0.0166 (9)0.0012 (9)0.0099 (8)
C35B0.0350 (11)0.0298 (10)0.0357 (11)0.0132 (9)0.0009 (9)0.0099 (9)
C36B0.0317 (10)0.0414 (12)0.0339 (11)0.0154 (9)0.0011 (9)0.0118 (9)
C37B0.0342 (10)0.0399 (11)0.0335 (11)0.0216 (9)0.0042 (9)0.0148 (9)
C38B0.0345 (10)0.0332 (10)0.0330 (11)0.0172 (9)0.0049 (9)0.0160 (9)
C39B0.0286 (9)0.0271 (10)0.0352 (11)0.0128 (8)0.0026 (8)0.0124 (8)
C40B0.0315 (11)0.0484 (14)0.0506 (15)0.0148 (10)0.0008 (10)0.0159 (12)
C41B0.0320 (12)0.0623 (18)0.076 (2)0.0209 (12)0.0006 (13)0.0164 (16)
C42B0.0459 (15)0.085 (2)0.066 (2)0.0271 (16)0.0173 (15)0.0144 (18)
C43B0.0398 (15)0.080 (2)0.098 (3)0.0018 (16)0.0081 (17)0.052 (2)
C44B0.0353 (10)0.0297 (10)0.0388 (12)0.0173 (8)0.0053 (9)0.0167 (9)
C49B0.0405 (12)0.0426 (13)0.0535 (15)0.0163 (11)0.0130 (11)0.0201 (12)
C50B0.0497 (15)0.0583 (18)0.0561 (18)0.0206 (14)0.0087 (14)0.0041 (14)
C51B0.0688 (19)0.068 (2)0.078 (2)0.0401 (17)0.0066 (18)0.0130 (18)
C52B0.154 (4)0.167 (5)0.179 (7)0.127 (4)0.051 (5)0.070 (5)
C53B0.0350 (11)0.0239 (10)0.0647 (16)0.0121 (9)0.0123 (11)0.0188 (10)
C54B0.0354 (11)0.0279 (11)0.0591 (16)0.0133 (9)0.0078 (11)0.0141 (10)
C55B0.0498 (15)0.0488 (16)0.083 (2)0.0235 (13)0.0212 (15)0.0191 (15)
C56B0.092 (2)0.073 (2)0.085 (3)0.055 (2)0.017 (2)0.0202 (19)
C57B0.104 (3)0.068 (2)0.088 (3)0.051 (2)0.023 (2)0.018 (2)
C58B0.081 (2)0.072 (2)0.083 (3)0.037 (2)0.012 (2)0.014 (2)
C59B0.0595 (18)0.0594 (19)0.087 (3)0.0293 (15)0.0233 (18)0.0195 (18)
C60B0.070 (2)0.075 (2)0.071 (2)0.0284 (19)0.0264 (18)0.0295 (19)
C61B0.075 (2)0.076 (2)0.095 (3)0.034 (2)0.014 (2)0.040 (2)
C62B0.0608 (18)0.060 (2)0.097 (3)0.0292 (16)0.0122 (19)0.0266 (19)
C63B0.0485 (15)0.0512 (16)0.082 (2)0.0241 (13)0.0163 (15)0.0173 (16)
C64B0.0407 (13)0.0530 (16)0.076 (2)0.0213 (12)0.0236 (13)0.0304 (15)
C65B0.159 (6)0.153 (6)0.101 (4)0.075 (5)0.050 (4)0.051 (4)
C66B0.137 (5)0.107 (4)0.081 (3)0.041 (4)0.019 (3)0.029 (3)
C67B0.0346 (10)0.0297 (10)0.0499 (14)0.0187 (9)0.0046 (10)0.0153 (9)
C68B0.0361 (11)0.0331 (11)0.0558 (15)0.0193 (9)0.0101 (10)0.0164 (10)
C69B0.0391 (13)0.0374 (13)0.093 (2)0.0186 (11)0.0265 (14)0.0172 (14)
C70B0.0339 (13)0.0457 (16)0.102 (3)0.0117 (12)0.0169 (16)0.0002 (17)
C71B0.0303 (12)0.0533 (17)0.098 (3)0.0165 (12)0.0063 (15)0.0021 (17)
C72B0.0373 (13)0.0461 (15)0.085 (2)0.0208 (11)0.0170 (14)0.0114 (15)
C73B0.0405 (13)0.0454 (14)0.0657 (18)0.0187 (11)0.0193 (13)0.0175 (13)
C74B0.0467 (14)0.0497 (16)0.0627 (18)0.0208 (12)0.0129 (13)0.0137 (14)
C75B0.0627 (19)0.063 (2)0.072 (2)0.0281 (16)0.0042 (17)0.0098 (17)
C76B0.0553 (17)0.071 (2)0.085 (3)0.0293 (16)0.0044 (18)0.0177 (19)
C77B0.0481 (15)0.0488 (16)0.085 (2)0.0231 (13)0.0071 (15)0.0217 (16)
C78B0.0390 (13)0.0400 (14)0.077 (2)0.0169 (11)0.0201 (13)0.0193 (13)
C79B0.0581 (19)0.081 (3)0.076 (2)0.0287 (18)0.0148 (18)0.002 (2)
C80B0.069 (2)0.061 (2)0.083 (3)0.0345 (17)0.0098 (19)0.0035 (18)
N1S0.053 (2)0.093 (3)0.218 (6)0.014 (2)0.029 (3)0.039 (4)
C11S0.0584 (19)0.0479 (17)0.092 (3)0.0198 (15)0.0169 (19)0.0044 (17)
C12S0.0449 (13)0.0344 (12)0.0497 (15)0.0187 (10)0.0026 (11)0.0105 (11)
N2S0.0559 (16)0.069 (2)0.100 (3)0.0175 (15)0.0169 (17)0.0164 (18)
C21S0.0477 (14)0.0487 (15)0.0674 (19)0.0246 (12)0.0011 (14)0.0170 (14)
C22S0.0470 (13)0.0414 (13)0.0541 (16)0.0191 (11)0.0015 (12)0.0121 (12)
N3S0.099 (3)0.228 (7)0.094 (4)0.061 (4)0.000 (3)0.002 (4)
C31S0.0535 (19)0.139 (4)0.074 (3)0.042 (2)0.0053 (19)0.018 (3)
C32S0.0501 (18)0.099 (3)0.089 (3)0.024 (2)0.0007 (19)0.014 (2)
N4S0.537 (8)0.806 (13)0.206 (11)0.5960.109 (11)0.109 (12)
C41S0.262 (8)0.262 (9)0.100 (5)0.203 (8)0.018 (6)0.012 (6)
C42S0.098 (5)0.164 (8)0.162 (8)0.003 (5)0.012 (5)0.039 (6)
Geometric parameters (Å, º) top
S1A—O6A1.439 (2)Na1B—O5B2.3686 (18)
S1A—O7A1.449 (2)Na1B—O2W2.3854 (1)
S1A—N1A1.604 (2)Na1B—O10B2.513 (3)
S1A—C55A1.775 (3)Na1B—Na2B3.5967 (9)
S2A—O9A1.442 (2)Na2B—O8B2.304 (2)
S2A—O10A1.455 (2)Na2B—O5B2.3114 (19)
S2A—N3A1.604 (2)Na2B—O3B2.3241 (17)
S2A—C69A1.779 (2)Na2B—O1B2.3329 (18)
Na1A—O5A2.2840 (18)Na2B—O4B2.352 (2)
Na1A—O8A2.3344 (18)Na2B—O2B2.366 (2)
Na1A—O3A2.3367 (17)O1B—C1B1.400 (3)
Na1A—O1A2.3468 (17)O1B—C53B1.441 (2)
Na1A—O4A2.357 (2)O2B—C17B1.391 (3)
Na1A—O2A2.398 (2)O2B—C45B1.461 (4)
Na1A—Na2A3.6001 (12)O3B—C28B1.395 (3)
Na2A—O1W2.2692 (9)O3B—C67B1.434 (2)
Na2A—O8A2.3481 (18)O4B—C39B1.393 (3)
Na2A—O7A2.351 (2)O4B—C49B1.451 (3)
Na2A—O5A2.3519 (19)O5B—C54B1.228 (3)
Na2A—O10A2.399 (2)O8B—C68B1.234 (3)
O1A—C1A1.395 (3)O2W—H2W10.8306
O1A—C53A1.435 (2)O2W—H2W20.6805
O2A—C17A1.397 (3)N1B—C54B1.342 (3)
O2A—C45A1.437 (3)N2B—C65B1.405 (8)
O3A—C28A1.397 (3)N2B—C66B1.436 (8)
O3A—C67A1.443 (2)N2B—C60B1.469 (6)
O4A—C39A1.398 (3)N3B—C68B1.335 (3)
O4A—C49A1.470 (3)N4B—C74B1.440 (4)
O5A—C54A1.241 (3)N4B—C80B1.454 (5)
O8A—C68A1.245 (3)N4B—C79B1.464 (5)
O1W—H1W10.8943C1B—C2B1.391 (3)
O1W—H1W20.8636C1B—C6B1.396 (4)
N1A—C54A1.325 (3)C2B—C3B1.406 (3)
N2A—C60A1.410 (4)C2B—C44B1.517 (3)
N2A—C66A1.440 (5)C3B—C4B1.391 (4)
N2A—C65A1.449 (5)C3B—H3BA0.9500
N3A—C68A1.336 (3)C4B—C5B1.390 (4)
N4A—C74A1.426 (5)C4B—C7B1.542 (3)
N4A—C80A1.453 (5)C5B—C6B1.403 (3)
N4A—C79A1.501 (6)C5B—H5BA0.9500
C1A—C6A1.384 (3)C6B—C11B1.520 (3)
C1A—C2A1.401 (3)C7B—C9B1.521 (4)
C2A—C3A1.395 (3)C7B—C10B1.527 (4)
C2A—C44A1.518 (3)C7B—C8B1.528 (4)
C3A—C4A1.399 (4)C8B—H8BA0.9800
C3A—H3AA0.9500C8B—H8BB0.9800
C4A—C5A1.392 (4)C8B—H8BC0.9800
C4A—C7A1.535 (3)C9B—H9BA0.9800
C5A—C6A1.401 (3)C9B—H9BB0.9800
C5A—H5AA0.9500C9B—H9BC0.9800
C6A—C11A1.520 (3)C10B—H10D0.9800
C7A—C9A1.516 (5)C10B—H10E0.9800
C7A—C10A1.520 (6)C10B—H10F0.9800
C7A—C8A1.522 (4)C11B—C12B1.523 (3)
C8A—H8AA0.9800C11B—H11C0.9900
C8A—H8AB0.9800C11B—H11D0.9900
C8A—H8AC0.9800C12B—C17B1.392 (4)
C9A—H9AA0.9800C12B—C13B1.404 (4)
C9A—H9AB0.9800C13B—C14B1.390 (4)
C9A—H9AC0.9800C13B—H13B0.9500
C10A—H10A0.9800C14B—C15B1.400 (4)
C10A—H10B0.9800C14B—C18B1.529 (4)
C10A—H10C0.9800C15B—C16B1.385 (4)
C11A—C12A1.520 (3)C15B—H15B0.9500
C11A—H11A0.9900C16B—C17B1.413 (3)
C11A—H11B0.9900C16B—C22B1.524 (3)
C12A—C13A1.391 (3)C18B—C20B1.520 (5)
C12A—C17A1.400 (3)C18B—C21B1.531 (4)
C13A—C14A1.394 (4)C18B—C19B1.542 (5)
C13A—H13A0.9500C19B—H19D0.9800
C14A—C15A1.387 (4)C19B—H19E0.9800
C14A—C18A1.540 (3)C19B—H19F0.9800
C15A—C16A1.398 (4)C20B—H20D0.9800
C15A—H15A0.9500C20B—H20E0.9800
C16A—C17A1.398 (3)C20B—H20F0.9800
C16A—C22A1.534 (4)C21B—H21D0.9800
C18A—C19A1.523 (5)C21B—H21E0.9800
C18A—C20A1.530 (4)C21B—H21F0.9800
C18A—C21A1.544 (5)C22B—C23B1.521 (3)
C19A—H19A0.9800C22B—H22C0.9900
C19A—H19B0.9800C22B—H22D0.9900
C19A—H19C0.9800C23B—C28B1.390 (3)
C20A—H20A0.9800C23B—C24B1.395 (3)
C20A—H20B0.9800C24B—C25B1.391 (4)
C20A—H20C0.9800C24B—H24B0.9500
C21A—H21A0.9800C25B—C26B1.397 (4)
C21A—H21B0.9800C25B—C29B1.536 (3)
C21A—H21C0.9800C26B—C27B1.401 (3)
C22A—C23A1.519 (4)C26B—H26B0.9500
C22A—H22A0.9900C27B—C28B1.399 (3)
C22A—H22B0.9900C27B—C33B1.520 (3)
C23A—C24A1.397 (4)C29B—C32B1.516 (5)
C23A—C28A1.398 (3)C29B—C31B1.535 (4)
C24A—C25A1.384 (4)C29B—C30B1.543 (4)
C24A—H24A0.9500C30B—H30D0.9800
C25A—C26A1.393 (4)C30B—H30E0.9800
C25A—C29A1.537 (4)C30B—H30F0.9800
C26A—C27A1.399 (3)C31B—H31D0.9800
C26A—H26A0.9500C31B—H31E0.9800
C27A—C28A1.395 (4)C31B—H31F0.9800
C27A—C33A1.518 (3)C32B—H32D0.9800
C29A—C31A1.521 (5)C32B—H32E0.9800
C29A—C30A1.538 (6)C32B—H32F0.9800
C29A—C32A1.538 (6)C33B—C34B1.521 (3)
C30A—H30A0.9800C33B—H33C0.9900
C30A—H30B0.9800C33B—H33D0.9900
C30A—H30C0.9800C34B—C35B1.388 (3)
C31A—H31A0.9800C34B—C39B1.402 (3)
C31A—H31B0.9800C35B—C36B1.404 (4)
C31A—H31C0.9800C35B—H35B0.9500
C32A—H32A0.9800C36B—C37B1.390 (4)
C32A—H32B0.9800C36B—C40B1.535 (3)
C32A—H32C0.9800C37B—C38B1.392 (3)
C33A—C34A1.526 (3)C37B—H37B0.9500
C33A—H33A0.9900C38B—C39B1.406 (3)
C33A—H33B0.9900C38B—C44B1.522 (3)
C34A—C39A1.389 (4)C40B—C43B1.515 (4)
C34A—C35A1.400 (4)C40B—C41B1.530 (4)
C35A—C36A1.398 (4)C40B—C42B1.533 (5)
C35A—H35A0.9500C41B—H41D0.9800
C36A—C37A1.386 (4)C41B—H41E0.9800
C36A—C40A1.536 (4)C41B—H41F0.9800
C37A—C38A1.388 (3)C42B—H42D0.9800
C37A—H37A0.9500C42B—H42E0.9800
C38A—C39A1.405 (3)C42B—H42F0.9800
C38A—C44A1.534 (3)C43B—H43D0.9800
C40A—C41A1.528 (5)C43B—H43E0.9800
C40A—C42A1.529 (5)C43B—H43F0.9800
C40A—C43A1.533 (5)C44B—H44C0.9900
C41A—H41A0.9800C44B—H44D0.9900
C41A—H41B0.9800C45B—C46B1.494 (4)
C41A—H41C0.9800C45B—H45C0.9900
C42A—H42A0.9800C45B—H45D0.9900
C42A—H42B0.9800C46B—C47B1.513 (4)
C42A—H42C0.9800C46B—H46C0.9900
C43A—H43A0.9800C46B—H46D0.9900
C43A—H43B0.9800C47B—C48B1.5100 (3)
C43A—H43C0.9800C47B—H47C0.9900
C44A—H44A0.9900C47B—H47D0.9900
C44A—H44B0.9900C48B—H48D0.9800
C45A—C46A1.494 (3)C48B—H48E0.9800
C45A—H45A0.9900C48B—H48F0.9800
C45A—H45B0.9900C49B—C50B1.493 (3)
C46A—C47A1.509 (3)C49B—H49C0.9900
C46A—H46A0.9900C49B—H49D0.9900
C46A—H46B0.9900C50B—C51B1.480 (3)
C47A—C48A1.479 (4)C50B—H50C0.9900
C47A—H47A0.9900C50B—H50D0.9900
C47A—H47B0.9900C51B—C52B1.527 (4)
C48A—H48A0.9800C51B—H51C0.9900
C48A—H48B0.9800C51B—H51D0.9900
C48A—H48C0.9800C52B—H52D0.9800
C49A—C50A1.489 (3)C52B—H52E0.9800
C49A—H49A0.9900C52B—H52F0.9800
C49A—H49B0.9900C53B—C54B1.525 (3)
C50A—C51A1.511 (3)C53B—H53C0.9900
C50A—H50A0.9900C53B—H53D0.9900
C50A—H50B0.9900C55B—C56B1.369 (5)
C51A—C52A1.519 (4)C55B—C64B1.426 (5)
C51A—H51A0.9900C56B—C57B1.431 (7)
C51A—H51B0.9900C56B—H56B0.9500
C52A—H52A0.9800C57B—C58B1.339 (7)
C52A—H52B0.9800C57B—H57B0.9500
C52A—H52C0.9800C58B—C59B1.422 (6)
C53A—C54A1.525 (3)C58B—H58B0.9500
C53A—H53A0.9900C59B—C60B1.412 (6)
C53A—H53B0.9900C59B—C64B1.434 (6)
C55A—C56A1.359 (4)C60B—C61B1.376 (6)
C55A—C64A1.430 (4)C61B—C62B1.423 (7)
C56A—C57A1.417 (4)C61B—H61B0.9500
C56A—H56A0.9500C62B—C63B1.357 (6)
C57A—C58A1.358 (4)C62B—H62B0.9500
C57A—H57A0.9500C63B—C64B1.418 (5)
C58A—C59A1.410 (4)C63B—H63B0.9500
C58A—H58A0.9500C65B—H65D0.9800
C59A—C64A1.432 (4)C65B—H65E0.9800
C59A—C60A1.445 (4)C65B—H65F0.9800
C60A—C61A1.373 (4)C66B—H66D0.9800
C61A—C62A1.394 (5)C66B—H66E0.9800
C61A—H61A0.9500C66B—H66F0.9800
C62A—C63A1.368 (5)C67B—C68B1.507 (3)
C62A—H62A0.9500C67B—H67C0.9900
C63A—C64A1.421 (4)C67B—H67D0.9900
C63A—H63A0.9500C69B—C70B1.355 (5)
C65A—H65A0.9800C69B—C78B1.434 (5)
C65A—H65B0.9800C70B—C71B1.414 (5)
C65A—H65C0.9800C70B—H70B0.9500
C66A—H66A0.9800C71B—C72B1.366 (5)
C66A—H66B0.9800C71B—H71B0.9500
C66A—H66C0.9800C72B—C73B1.405 (5)
C67A—C68A1.518 (3)C72B—H72B0.9500
C67A—H67A0.9900C73B—C74B1.437 (5)
C67A—H67B0.9900C73B—C78B1.438 (4)
C69A—C70A1.367 (3)C74B—C75B1.357 (5)
C69A—C78A1.425 (4)C75B—C76B1.416 (6)
C70A—C71A1.415 (3)C75B—H75B0.9500
C70A—H70A0.9500C76B—C77B1.360 (6)
C71A—C72A1.369 (4)C76B—H76B0.9500
C71A—H71A0.9500C77B—C78B1.422 (5)
C72A—C73A1.413 (4)C77B—H77B0.9500
C72A—H72A0.9500C79B—H79D0.9800
C73A—C78A1.420 (4)C79B—H79E0.9800
C73A—C74A1.457 (4)C79B—H79F0.9800
C74A—C75A1.358 (6)C80B—H80D0.9800
C75A—C76A1.389 (6)C80B—H80E0.9800
C75A—H75A0.9500C80B—H80F0.9800
C76A—C77A1.356 (5)N1S—C11S1.149 (5)
C76A—H76A0.9500C11S—C12S1.431 (5)
C77A—C78A1.426 (4)C12S—H12A0.9800
C77A—H77A0.9500C12S—H12B0.9800
C79A—H79A0.9800C12S—H12C0.9800
C79A—H79B0.9800N2S—C21S1.136 (4)
C79A—H79C0.9800C21S—C22S1.443 (4)
C80A—H80A0.9800C22S—H22E0.9800
C80A—H80B0.9800C22S—H22F0.9800
C80A—H80C0.9800C22S—H22G0.9800
S1B—O7B1.427 (2)N3S—C31S1.137 (7)
S1B—O6B1.450 (3)C31S—C32S1.415 (7)
S1B—N1B1.601 (2)C32S—H32G0.9800
S1B—C55B1.794 (4)C32S—H32H0.9800
S2B—O10B1.437 (3)C32S—H32I0.9800
S2B—O9B1.443 (4)N4S—C41S1.097 (15)
S2B—N3B1.598 (2)C41S—C42S1.248 (12)
S2B—C69B1.783 (3)C42S—H42G0.9800
S2B—Na1B3.1780 (10)C42S—H42H0.9800
Na1B—O6B2.273 (2)C42S—H42I0.9800
Na1B—O8B2.2978 (18)
O6A—S1A—O7A114.79 (14)N4A—C80A—H80B109.5
O6A—S1A—N1A111.52 (13)H80A—C80A—H80B109.5
O7A—S1A—N1A113.59 (11)N4A—C80A—H80C109.5
O6A—S1A—C55A107.52 (12)H80A—C80A—H80C109.5
O7A—S1A—C55A106.72 (12)H80B—C80A—H80C109.5
N1A—S1A—C55A101.49 (11)O7B—S1B—O6B115.24 (15)
O6A—S1A—Na2A90.94 (9)O7B—S1B—N1B106.57 (14)
O7A—S1A—Na2A40.52 (9)O6B—S1B—N1B114.62 (14)
N1A—S1A—Na2A96.23 (8)O7B—S1B—C55B109.66 (17)
C55A—S1A—Na2A147.21 (9)O6B—S1B—C55B106.87 (17)
O9A—S2A—O10A114.90 (13)N1B—S1B—C55B103.17 (15)
O9A—S2A—N3A110.93 (12)O10B—S2B—O9B113.79 (19)
O10A—S2A—N3A114.01 (11)O10B—S2B—N3B113.29 (16)
O9A—S2A—C69A107.05 (12)O9B—S2B—N3B112.71 (18)
O10A—S2A—C69A108.12 (12)O10B—S2B—C69B108.21 (18)
N3A—S2A—C69A100.55 (11)O9B—S2B—C69B107.46 (18)
O9A—S2A—Na2A93.39 (8)N3B—S2B—C69B100.21 (13)
O10A—S2A—Na2A39.96 (8)O10B—S2B—Na1B50.18 (12)
N3A—S2A—Na2A94.49 (8)O9B—S2B—Na1B79.54 (13)
C69A—S2A—Na2A148.01 (9)N3B—S2B—Na1B96.97 (9)
O5A—Na1A—O8A79.29 (6)C69B—S2B—Na1B156.92 (12)
O5A—Na1A—O3A148.95 (7)O6B—Na1B—O8B153.12 (8)
O8A—Na1A—O3A70.07 (6)O6B—Na1B—O5B75.86 (7)
O5A—Na1A—O1A69.01 (6)O8B—Na1B—O5B77.40 (6)
O8A—Na1A—O1A148.24 (7)O6B—Na1B—O2W92.22 (7)
O3A—Na1A—O1A141.18 (6)O8B—Na1B—O2W104.06 (7)
O5A—Na1A—O4A105.22 (7)O5B—Na1B—O2W121.68 (7)
O8A—Na1A—O4A107.72 (7)O6B—Na1B—O10B123.18 (9)
O3A—Na1A—O4A89.12 (7)O8B—Na1B—O10B74.18 (7)
O1A—Na1A—O4A83.18 (7)O5B—Na1B—O10B131.35 (9)
O5A—Na1A—O2A103.29 (7)O2W—Na1B—O10B103.20 (9)
O8A—Na1A—O2A99.18 (7)O6B—Na1B—S2B142.94 (6)
O3A—Na1A—O2A77.49 (6)O8B—Na1B—S2B61.34 (5)
O1A—Na1A—O2A86.58 (6)O5B—Na1B—S2B136.16 (5)
O4A—Na1A—O2A143.74 (7)O2W—Na1B—S2B84.39 (2)
O5A—Na1A—C68A98.69 (6)O10B—Na1B—S2B26.05 (8)
O8A—Na1A—C68A20.58 (6)O6B—Na1B—Na2B114.93 (6)
O3A—Na1A—C68A50.30 (6)O8B—Na1B—Na2B38.65 (5)
O1A—Na1A—C68A165.01 (7)O5B—Na1B—Na2B39.20 (5)
O4A—Na1A—C68A109.04 (7)O2W—Na1B—Na2B115.00 (4)
O2A—Na1A—C68A88.11 (6)O10B—Na1B—Na2B107.06 (6)
O5A—Na1A—Na2A39.74 (5)S2B—Na1B—Na2B99.68 (2)
O8A—Na1A—Na2A39.89 (4)O8B—Na2B—O5B78.44 (7)
O3A—Na1A—Na2A109.24 (5)O8B—Na2B—O3B68.83 (6)
O1A—Na1A—Na2A108.37 (5)O5B—Na2B—O3B145.74 (7)
O4A—Na1A—Na2A115.62 (5)O8B—Na2B—O1B146.22 (7)
O2A—Na1A—Na2A100.62 (5)O5B—Na2B—O1B69.83 (6)
C68A—Na1A—Na2A58.95 (4)O3B—Na2B—O1B144.19 (7)
O1W—Na2A—O8A100.32 (10)O8B—Na2B—O4B110.89 (9)
O1W—Na2A—O7A113.50 (11)O5B—Na2B—O4B96.09 (8)
O8A—Na2A—O7A144.59 (7)O3B—Na2B—O4B86.63 (7)
O1W—Na2A—O5A126.12 (6)O1B—Na2B—O4B84.30 (7)
O8A—Na2A—O5A77.65 (6)O8B—Na2B—O2B94.84 (8)
O7A—Na2A—O5A74.19 (7)O5B—Na2B—O2B108.30 (8)
O1W—Na2A—O10A86.34 (7)O3B—Na2B—O2B84.83 (7)
O8A—Na2A—O10A76.91 (6)O1B—Na2B—O2B84.63 (7)
O7A—Na2A—O10A114.11 (8)O4B—Na2B—O2B147.70 (7)
O5A—Na2A—O10A141.80 (7)O8B—Na2B—Na1B38.53 (5)
O1W—Na2A—S1A104.55 (8)O5B—Na2B—Na1B40.37 (5)
O8A—Na2A—S1A138.21 (5)O3B—Na2B—Na1B107.32 (5)
O7A—Na2A—S1A23.60 (5)O1B—Na2B—Na1B108.20 (5)
O5A—Na2A—S1A60.56 (5)O4B—Na2B—Na1B112.11 (5)
O10A—Na2A—S1A137.12 (6)O2B—Na2B—Na1B100.17 (5)
O1W—Na2A—S2A76.12 (6)C1B—O1B—C53B111.74 (17)
O8A—Na2A—S2A59.85 (4)C1B—O1B—Na2B130.00 (12)
O7A—Na2A—S2A136.97 (6)C53B—O1B—Na2B118.21 (14)
O5A—Na2A—S2A135.92 (5)C17B—O2B—C45B109.8 (2)
O10A—Na2A—S2A22.92 (5)C17B—O2B—Na2B126.71 (15)
S1A—Na2A—S2A159.34 (4)C45B—O2B—Na2B123.5 (2)
O1W—Na2A—Na1A123.42 (8)C28B—O3B—C67B111.77 (16)
O8A—Na2A—Na1A39.61 (4)C28B—O3B—Na2B128.60 (13)
O7A—Na2A—Na1A108.28 (6)C67B—O3B—Na2B119.62 (13)
O5A—Na2A—Na1A38.38 (4)C39B—O4B—C49B113.46 (19)
O10A—Na2A—Na1A109.57 (5)C39B—O4B—Na2B127.68 (14)
S1A—Na2A—Na1A98.70 (3)C49B—O4B—Na2B117.24 (14)
S2A—Na2A—Na1A97.84 (3)C54B—O5B—Na2B121.32 (16)
O1W—Na2A—H1W118.8C54B—O5B—Na1B133.30 (16)
O8A—Na2A—H1W1110.5Na2B—O5B—Na1B100.44 (7)
O7A—Na2A—H1W199.6S1B—O6B—Na1B131.76 (13)
O5A—Na2A—H1W1111.4C68B—O8B—Na1B134.79 (17)
O10A—Na2A—H1W1104.0C68B—O8B—Na2B121.47 (16)
S1A—Na2A—H1W187.0Na1B—O8B—Na2B102.82 (8)
S2A—Na2A—H1W195.0S2B—O10B—Na1B103.78 (17)
Na1A—Na2A—H1W1121.3Na1B—O2W—H2W1108.2
O1W—Na2A—H1W218.0Na1B—O2W—H2W2116.8
O8A—Na2A—H1W2113.1H2W1—O2W—H2W2133.5
O7A—Na2A—H1W2102.3C54B—N1B—S1B120.2 (2)
O5A—Na2A—H1W2139.0C65B—N2B—C66B109.5 (5)
O10A—Na2A—H1W277.8C65B—N2B—C60B113.6 (5)
S1A—Na2A—H1W299.9C66B—N2B—C60B117.6 (5)
S2A—Na2A—H1W274.2C68B—N3B—S2B118.4 (2)
Na1A—Na2A—H1W2141.2C74B—N4B—C80B115.5 (3)
H1W1—Na2A—H1W227.8C74B—N4B—C79B111.5 (3)
C1A—O1A—C53A111.71 (16)C80B—N4B—C79B112.1 (3)
C1A—O1A—Na1A128.69 (12)C2B—C1B—C6B121.9 (2)
C53A—O1A—Na1A119.24 (12)C2B—C1B—O1B119.0 (2)
C17A—O2A—C45A114.1 (2)C6B—C1B—O1B119.1 (2)
C17A—O2A—Na1A132.34 (15)C1B—C2B—C3B118.1 (2)
C45A—O2A—Na1A113.04 (16)C1B—C2B—C44B122.3 (2)
C28A—O3A—C67A109.64 (16)C3B—C2B—C44B119.6 (2)
C28A—O3A—Na1A132.67 (13)C4B—C3B—C2B121.9 (2)
C67A—O3A—Na1A117.62 (12)C4B—C3B—H3BA119.0
C39A—O4A—C49A107.9 (2)C2B—C3B—H3BA119.0
C39A—O4A—Na1A125.11 (14)C5B—C4B—C3B117.9 (2)
C49A—O4A—Na1A126.96 (16)C5B—C4B—C7B120.3 (2)
C54A—O5A—Na1A122.86 (14)C3B—C4B—C7B121.8 (2)
C54A—O5A—Na2A134.09 (15)C4B—C5B—C6B122.3 (2)
Na1A—O5A—Na2A101.89 (7)C4B—C5B—H5BA118.8
S1A—O7A—Na2A115.87 (12)C6B—C5B—H5BA118.8
C68A—O8A—Na1A118.18 (14)C1B—C6B—C5B117.7 (2)
C68A—O8A—Na2A133.82 (15)C1B—C6B—C11B121.8 (2)
Na1A—O8A—Na2A100.50 (7)C5B—C6B—C11B120.4 (2)
S2A—O10A—Na2A117.12 (12)C9B—C7B—C10B107.4 (3)
Na2A—O1W—H1W1106.1C9B—C7B—C8B109.2 (3)
Na2A—O1W—H1W2107.5C10B—C7B—C8B109.1 (3)
H1W1—O1W—H1W293.1C9B—C7B—C4B112.0 (2)
C54A—N1A—S1A119.33 (17)C10B—C7B—C4B108.5 (2)
C60A—N2A—C66A116.4 (3)C8B—C7B—C4B110.5 (2)
C60A—N2A—C65A117.5 (3)C7B—C8B—H8BA109.5
C66A—N2A—C65A111.4 (3)C7B—C8B—H8BB109.5
C68A—N3A—S2A119.03 (17)H8BA—C8B—H8BB109.5
C74A—N4A—C80A115.4 (4)C7B—C8B—H8BC109.5
C74A—N4A—C79A109.9 (4)H8BA—C8B—H8BC109.5
C80A—N4A—C79A107.6 (4)H8BB—C8B—H8BC109.5
C6A—C1A—O1A119.7 (2)C7B—C9B—H9BA109.5
C6A—C1A—C2A121.7 (2)C7B—C9B—H9BB109.5
O1A—C1A—C2A118.5 (2)H9BA—C9B—H9BB109.5
C3A—C2A—C1A118.0 (2)C7B—C9B—H9BC109.5
C3A—C2A—C44A120.0 (2)H9BA—C9B—H9BC109.5
C1A—C2A—C44A121.8 (2)H9BB—C9B—H9BC109.5
C2A—C3A—C4A122.0 (2)C7B—C10B—H10D109.5
C2A—C3A—H3AA119.0C7B—C10B—H10E109.5
C4A—C3A—H3AA119.0H10D—C10B—H10E109.5
C5A—C4A—C3A117.8 (2)C7B—C10B—H10F109.5
C5A—C4A—C7A122.1 (2)H10D—C10B—H10F109.5
C3A—C4A—C7A120.1 (2)H10E—C10B—H10F109.5
C4A—C5A—C6A121.9 (2)C6B—C11B—C12B110.11 (18)
C4A—C5A—H5AA119.0C6B—C11B—H11C109.6
C6A—C5A—H5AA119.0C12B—C11B—H11C109.6
C1A—C6A—C5A118.4 (2)C6B—C11B—H11D109.6
C1A—C6A—C11A122.1 (2)C12B—C11B—H11D109.6
C5A—C6A—C11A119.5 (2)H11C—C11B—H11D108.2
C9A—C7A—C10A108.7 (3)C17B—C12B—C13B118.2 (2)
C9A—C7A—C8A108.4 (3)C17B—C12B—C11B122.4 (2)
C10A—C7A—C8A109.2 (3)C13B—C12B—C11B119.3 (2)
C9A—C7A—C4A108.4 (3)C14B—C13B—C12B122.3 (2)
C10A—C7A—C4A112.4 (3)C14B—C13B—H13B118.9
C8A—C7A—C4A109.7 (2)C12B—C13B—H13B118.9
C7A—C8A—H8AA109.5C13B—C14B—C15B117.5 (2)
C7A—C8A—H8AB109.5C13B—C14B—C18B123.2 (2)
H8AA—C8A—H8AB109.5C15B—C14B—C18B119.4 (2)
C7A—C8A—H8AC109.5C16B—C15B—C14B122.6 (2)
H8AA—C8A—H8AC109.5C16B—C15B—H15B118.7
H8AB—C8A—H8AC109.5C14B—C15B—H15B118.7
C7A—C9A—H9AA109.5C15B—C16B—C17B118.0 (2)
C7A—C9A—H9AB109.5C15B—C16B—C22B119.4 (2)
H9AA—C9A—H9AB109.5C17B—C16B—C22B122.5 (2)
C7A—C9A—H9AC109.5O2B—C17B—C12B119.8 (2)
H9AA—C9A—H9AC109.5O2B—C17B—C16B119.1 (2)
H9AB—C9A—H9AC109.5C12B—C17B—C16B121.1 (2)
C7A—C10A—H10A109.5C20B—C18B—C14B108.9 (2)
C7A—C10A—H10B109.5C20B—C18B—C21B109.6 (3)
H10A—C10A—H10B109.5C14B—C18B—C21B112.4 (2)
C7A—C10A—H10C109.5C20B—C18B—C19B109.6 (3)
H10A—C10A—H10C109.5C14B—C18B—C19B109.0 (3)
H10B—C10A—H10C109.5C21B—C18B—C19B107.3 (3)
C12A—C11A—C6A108.44 (19)C18B—C19B—H19D109.5
C12A—C11A—H11A110.0C18B—C19B—H19E109.5
C6A—C11A—H11A110.0H19D—C19B—H19E109.5
C12A—C11A—H11B110.0C18B—C19B—H19F109.5
C6A—C11A—H11B110.0H19D—C19B—H19F109.5
H11A—C11A—H11B108.4H19E—C19B—H19F109.5
C13A—C12A—C17A118.1 (2)C18B—C20B—H20D109.5
C13A—C12A—C11A119.6 (2)C18B—C20B—H20E109.5
C17A—C12A—C11A122.0 (2)H20D—C20B—H20E109.5
C12A—C13A—C14A122.5 (2)C18B—C20B—H20F109.5
C12A—C13A—H13A118.7H20D—C20B—H20F109.5
C14A—C13A—H13A118.7H20E—C20B—H20F109.5
C15A—C14A—C13A117.5 (2)C18B—C21B—H21D109.5
C15A—C14A—C18A123.5 (2)C18B—C21B—H21E109.5
C13A—C14A—C18A119.0 (2)H21D—C21B—H21E109.5
C14A—C15A—C16A122.3 (2)C18B—C21B—H21F109.5
C14A—C15A—H15A118.8H21D—C21B—H21F109.5
C16A—C15A—H15A118.8H21E—C21B—H21F109.5
C15A—C16A—C17A118.2 (2)C23B—C22B—C16B110.41 (19)
C15A—C16A—C22A120.6 (2)C23B—C22B—H22C109.6
C17A—C16A—C22A121.2 (2)C16B—C22B—H22C109.6
O2A—C17A—C16A119.8 (2)C23B—C22B—H22D109.6
O2A—C17A—C12A119.1 (2)C16B—C22B—H22D109.6
C16A—C17A—C12A121.1 (2)H22C—C22B—H22D108.1
C19A—C18A—C20A110.0 (3)C28B—C23B—C24B118.2 (2)
C19A—C18A—C14A108.5 (3)C28B—C23B—C22B121.3 (2)
C20A—C18A—C14A112.2 (3)C24B—C23B—C22B120.4 (2)
C19A—C18A—C21A108.5 (3)C25B—C24B—C23B122.0 (2)
C20A—C18A—C21A107.6 (3)C25B—C24B—H24B119.0
C14A—C18A—C21A109.9 (2)C23B—C24B—H24B119.0
C18A—C19A—H19A109.5C24B—C25B—C26B118.0 (2)
C18A—C19A—H19B109.5C24B—C25B—C29B122.9 (2)
H19A—C19A—H19B109.5C26B—C25B—C29B119.2 (2)
C18A—C19A—H19C109.5C25B—C26B—C27B122.1 (2)
H19A—C19A—H19C109.5C25B—C26B—H26B118.9
H19B—C19A—H19C109.5C27B—C26B—H26B118.9
C18A—C20A—H20A109.5C28B—C27B—C26B117.4 (2)
C18A—C20A—H20B109.5C28B—C27B—C33B122.08 (19)
H20A—C20A—H20B109.5C26B—C27B—C33B120.4 (2)
C18A—C20A—H20C109.5C23B—C28B—O3B118.9 (2)
H20A—C20A—H20C109.5C23B—C28B—C27B122.1 (2)
H20B—C20A—H20C109.5O3B—C28B—C27B119.0 (2)
C18A—C21A—H21A109.5C32B—C29B—C31B108.1 (3)
C18A—C21A—H21B109.5C32B—C29B—C25B109.7 (2)
H21A—C21A—H21B109.5C31B—C29B—C25B111.7 (2)
C18A—C21A—H21C109.5C32B—C29B—C30B112.1 (3)
H21A—C21A—H21C109.5C31B—C29B—C30B106.7 (2)
H21B—C21A—H21C109.5C25B—C29B—C30B108.6 (2)
C23A—C22A—C16A112.5 (2)C29B—C30B—H30D109.5
C23A—C22A—H22A109.1C29B—C30B—H30E109.5
C16A—C22A—H22A109.1H30D—C30B—H30E109.5
C23A—C22A—H22B109.1C29B—C30B—H30F109.5
C16A—C22A—H22B109.1H30D—C30B—H30F109.5
H22A—C22A—H22B107.8H30E—C30B—H30F109.5
C24A—C23A—C28A117.7 (2)C29B—C31B—H31D109.5
C24A—C23A—C22A120.6 (2)C29B—C31B—H31E109.5
C28A—C23A—C22A121.7 (2)H31D—C31B—H31E109.5
C25A—C24A—C23A122.6 (2)C29B—C31B—H31F109.5
C25A—C24A—H24A118.7H31D—C31B—H31F109.5
C23A—C24A—H24A118.7H31E—C31B—H31F109.5
C24A—C25A—C26A117.7 (2)C29B—C32B—H32D109.5
C24A—C25A—C29A122.9 (3)C29B—C32B—H32E109.5
C26A—C25A—C29A119.4 (3)H32D—C32B—H32E109.5
C25A—C26A—C27A122.3 (3)C29B—C32B—H32F109.5
C25A—C26A—H26A118.9H32D—C32B—H32F109.5
C27A—C26A—H26A118.9H32E—C32B—H32F109.5
C28A—C27A—C26A117.8 (2)C27B—C33B—C34B109.63 (19)
C28A—C27A—C33A121.9 (2)C27B—C33B—H33C109.7
C26A—C27A—C33A120.1 (2)C34B—C33B—H33C109.7
C27A—C28A—O3A119.0 (2)C27B—C33B—H33D109.7
C27A—C28A—C23A121.7 (2)C34B—C33B—H33D109.7
O3A—C28A—C23A119.3 (2)H33C—C33B—H33D108.2
C31A—C29A—C25A108.4 (3)C35B—C34B—C39B118.1 (2)
C31A—C29A—C30A108.9 (3)C35B—C34B—C33B119.8 (2)
C25A—C29A—C30A111.0 (3)C39B—C34B—C33B121.9 (2)
C31A—C29A—C32A109.7 (4)C34B—C35B—C36B122.9 (2)
C25A—C29A—C32A109.6 (3)C34B—C35B—H35B118.6
C30A—C29A—C32A109.3 (4)C36B—C35B—H35B118.6
C29A—C30A—H30A109.5C37B—C36B—C35B116.8 (2)
C29A—C30A—H30B109.5C37B—C36B—C40B123.3 (2)
H30A—C30A—H30B109.5C35B—C36B—C40B119.9 (2)
C29A—C30A—H30C109.5C36B—C37B—C38B122.9 (2)
H30A—C30A—H30C109.5C36B—C37B—H37B118.6
H30B—C30A—H30C109.5C38B—C37B—H37B118.6
C29A—C31A—H31A109.5C37B—C38B—C39B118.1 (2)
C29A—C31A—H31B109.5C37B—C38B—C44B120.0 (2)
H31A—C31A—H31B109.5C39B—C38B—C44B121.7 (2)
C29A—C31A—H31C109.5O4B—C39B—C34B119.4 (2)
H31A—C31A—H31C109.5O4B—C39B—C38B119.79 (19)
H31B—C31A—H31C109.5C34B—C39B—C38B120.8 (2)
C29A—C32A—H32A109.5C43B—C40B—C41B108.8 (3)
C29A—C32A—H32B109.5C43B—C40B—C42B109.7 (3)
H32A—C32A—H32B109.5C41B—C40B—C42B108.0 (3)
C29A—C32A—H32C109.5C43B—C40B—C36B110.6 (2)
H32A—C32A—H32C109.5C41B—C40B—C36B111.2 (2)
H32B—C32A—H32C109.5C42B—C40B—C36B108.5 (2)
C27A—C33A—C34A109.19 (19)C40B—C41B—H41D109.5
C27A—C33A—H33A109.8C40B—C41B—H41E109.5
C34A—C33A—H33A109.8H41D—C41B—H41E109.5
C27A—C33A—H33B109.8C40B—C41B—H41F109.5
C34A—C33A—H33B109.8H41D—C41B—H41F109.5
H33A—C33A—H33B108.3H41E—C41B—H41F109.5
C39A—C34A—C35A117.8 (2)C40B—C42B—H42D109.5
C39A—C34A—C33A122.7 (2)C40B—C42B—H42E109.5
C35A—C34A—C33A119.3 (2)H42D—C42B—H42E109.5
C36A—C35A—C34A122.3 (2)C40B—C42B—H42F109.5
C36A—C35A—H35A118.9H42D—C42B—H42F109.5
C34A—C35A—H35A118.9H42E—C42B—H42F109.5
C37A—C36A—C35A117.5 (2)C40B—C43B—H43D109.5
C37A—C36A—C40A120.2 (2)C40B—C43B—H43E109.5
C35A—C36A—C40A122.3 (3)H43D—C43B—H43E109.5
C36A—C37A—C38A122.6 (2)C40B—C43B—H43F109.5
C36A—C37A—H37A118.7H43D—C43B—H43F109.5
C38A—C37A—H37A118.7H43E—C43B—H43F109.5
C37A—C38A—C39A118.0 (2)C2B—C44B—C38B110.85 (18)
C37A—C38A—C44A119.8 (2)C2B—C44B—H44C109.5
C39A—C38A—C44A122.1 (2)C38B—C44B—H44C109.5
C34A—C39A—O4A119.6 (2)C2B—C44B—H44D109.5
C34A—C39A—C38A121.6 (2)C38B—C44B—H44D109.5
O4A—C39A—C38A118.8 (2)H44C—C44B—H44D108.1
C41A—C40A—C42A108.1 (3)O2B—C45B—C46B116.0 (4)
C41A—C40A—C43A108.5 (3)O2B—C45B—H45C108.3
C42A—C40A—C43A108.7 (3)C46B—C45B—H45C108.3
C41A—C40A—C36A108.8 (3)O2B—C45B—H45D108.3
C42A—C40A—C36A113.0 (3)C46B—C45B—H45D108.3
C43A—C40A—C36A109.6 (2)H45C—C45B—H45D107.4
C40A—C41A—H41A109.5C45B—C46B—C47B110.9 (3)
C40A—C41A—H41B109.5C45B—C46B—H46C109.5
H41A—C41A—H41B109.5C47B—C46B—H46C109.5
C40A—C41A—H41C109.5C45B—C46B—H46D109.5
H41A—C41A—H41C109.5C47B—C46B—H46D109.5
H41B—C41A—H41C109.5H46C—C46B—H46D108.1
C40A—C42A—H42A109.5C48B—C47B—C46B109.4 (3)
C40A—C42A—H42B109.5C48B—C47B—H47C109.8
H42A—C42A—H42B109.5C46B—C47B—H47C109.8
C40A—C42A—H42C109.5C48B—C47B—H47D109.8
H42A—C42A—H42C109.5C46B—C47B—H47D109.8
H42B—C42A—H42C109.5H47C—C47B—H47D108.3
C40A—C43A—H43A109.5C47B—C48B—H48D109.5
C40A—C43A—H43B109.5C47B—C48B—H48E109.5
H43A—C43A—H43B109.5H48D—C48B—H48E109.5
C40A—C43A—H43C109.5C47B—C48B—H48F109.5
H43A—C43A—H43C109.5H48D—C48B—H48F109.5
H43B—C43A—H43C109.5H48E—C48B—H48F109.5
C2A—C44A—C38A109.74 (18)O4B—C49B—C50B114.4 (2)
C2A—C44A—H44A109.7O4B—C49B—H49C108.7
C38A—C44A—H44A109.7C50B—C49B—H49C108.7
C2A—C44A—H44B109.7O4B—C49B—H49D108.7
C38A—C44A—H44B109.7C50B—C49B—H49D108.7
H44A—C44A—H44B108.2H49C—C49B—H49D107.6
O2A—C45A—C46A112.9 (2)C51B—C50B—C49B115.0 (3)
O2A—C45A—H45A109.0C51B—C50B—H50C108.5
C46A—C45A—H45A109.0C49B—C50B—H50C108.5
O2A—C45A—H45B109.0C51B—C50B—H50D108.5
C46A—C45A—H45B109.0C49B—C50B—H50D108.5
H45A—C45A—H45B107.8H50C—C50B—H50D107.5
C45A—C46A—C47A109.6 (3)C50B—C51B—C52B109.3 (3)
C45A—C46A—H46A109.7C50B—C51B—H51C109.8
C47A—C46A—H46A109.7C52B—C51B—H51C109.8
C45A—C46A—H46B109.7C50B—C51B—H51D109.8
C47A—C46A—H46B109.7C52B—C51B—H51D109.8
H46A—C46A—H46B108.2H51C—C51B—H51D108.3
C48A—C47A—C46A113.2 (3)C51B—C52B—H52D109.5
C48A—C47A—H47A108.9C51B—C52B—H52E109.5
C46A—C47A—H47A108.9H52D—C52B—H52E109.5
C48A—C47A—H47B108.9C51B—C52B—H52F109.5
C46A—C47A—H47B108.9H52D—C52B—H52F109.5
H47A—C47A—H47B107.8H52E—C52B—H52F109.5
C47A—C48A—H48A109.5O1B—C53B—C54B110.07 (19)
C47A—C48A—H48B109.5O1B—C53B—H53C109.6
H48A—C48A—H48B109.5C54B—C53B—H53C109.6
C47A—C48A—H48C109.5O1B—C53B—H53D109.6
H48A—C48A—H48C109.5C54B—C53B—H53D109.6
H48B—C48A—H48C109.5H53C—C53B—H53D108.2
O4A—C49A—C50A110.8 (2)O5B—C54B—N1B128.6 (2)
O4A—C49A—H49A109.5O5B—C54B—C53B120.4 (2)
C50A—C49A—H49A109.5N1B—C54B—C53B110.9 (2)
O4A—C49A—H49B109.5C56B—C55B—C64B122.1 (4)
C50A—C49A—H49B109.5C56B—C55B—S1B117.4 (3)
H49A—C49A—H49B108.1C64B—C55B—S1B120.4 (3)
C49A—C50A—C51A111.0 (3)C55B—C56B—C57B120.3 (4)
C49A—C50A—H50A109.4C55B—C56B—H56B119.9
C51A—C50A—H50A109.4C57B—C56B—H56B119.9
C49A—C50A—H50B109.4C58B—C57B—C56B119.5 (4)
C51A—C50A—H50B109.4C58B—C57B—H57B120.2
H50A—C50A—H50B108.0C56B—C57B—H57B120.2
C50A—C51A—C52A109.2 (3)C57B—C58B—C59B121.3 (5)
C50A—C51A—H51A109.8C57B—C58B—H58B119.4
C52A—C51A—H51A109.8C59B—C58B—H58B119.4
C50A—C51A—H51B109.8C60B—C59B—C58B120.1 (4)
C52A—C51A—H51B109.8C60B—C59B—C64B119.4 (4)
H51A—C51A—H51B108.3C58B—C59B—C64B120.5 (4)
C51A—C52A—H52A109.5C61B—C60B—C59B120.7 (4)
C51A—C52A—H52B109.5C61B—C60B—N2B120.3 (4)
H52A—C52A—H52B109.5C59B—C60B—N2B118.9 (4)
C51A—C52A—H52C109.5C60B—C61B—C62B119.1 (4)
H52A—C52A—H52C109.5C60B—C61B—H61B120.4
H52B—C52A—H52C109.5C62B—C61B—H61B120.4
O1A—C53A—C54A108.92 (17)C63B—C62B—C61B122.0 (4)
O1A—C53A—H53A109.9C63B—C62B—H62B119.0
C54A—C53A—H53A109.9C61B—C62B—H62B119.0
O1A—C53A—H53B109.9C62B—C63B—C64B119.9 (4)
C54A—C53A—H53B109.9C62B—C63B—H63B120.0
H53A—C53A—H53B108.3C64B—C63B—H63B120.0
O5A—C54A—N1A129.3 (2)C63B—C64B—C55B125.2 (4)
O5A—C54A—C53A119.86 (19)C63B—C64B—C59B118.9 (3)
N1A—C54A—C53A110.82 (19)C55B—C64B—C59B115.9 (3)
C56A—C55A—C64A121.9 (2)N2B—C65B—H65D109.5
C56A—C55A—S1A116.4 (2)N2B—C65B—H65E109.5
C64A—C55A—S1A121.60 (18)H65D—C65B—H65E109.5
C55A—C56A—C57A119.7 (3)N2B—C65B—H65F109.5
C55A—C56A—H56A120.2H65D—C65B—H65F109.5
C57A—C56A—H56A120.2H65E—C65B—H65F109.5
C58A—C57A—C56A120.4 (2)N2B—C66B—H66D109.5
C58A—C57A—H57A119.8N2B—C66B—H66E109.5
C56A—C57A—H57A119.8H66D—C66B—H66E109.5
C57A—C58A—C59A121.4 (2)N2B—C66B—H66F109.5
C57A—C58A—H58A119.3H66D—C66B—H66F109.5
C59A—C58A—H58A119.3H66E—C66B—H66F109.5
C58A—C59A—C64A119.0 (3)O3B—C67B—C68B108.80 (18)
C58A—C59A—C60A121.5 (3)O3B—C67B—H67C109.9
C64A—C59A—C60A119.4 (2)C68B—C67B—H67C109.9
C61A—C60A—N2A122.4 (3)O3B—C67B—H67D109.9
C61A—C60A—C59A119.3 (3)C68B—C67B—H67D109.9
N2A—C60A—C59A118.2 (3)H67C—C67B—H67D108.3
C60A—C61A—C62A120.7 (3)O8B—C68B—N3B128.1 (2)
C60A—C61A—H61A119.6O8B—C68B—C67B120.7 (2)
C62A—C61A—H61A119.6N3B—C68B—C67B111.2 (2)
C63A—C62A—C61A121.8 (3)C70B—C69B—C78B122.1 (3)
C63A—C62A—H62A119.1C70B—C69B—S2B115.8 (3)
C61A—C62A—H62A119.1C78B—C69B—S2B122.1 (2)
C62A—C63A—C64A120.3 (3)C69B—C70B—C71B120.0 (3)
C62A—C63A—H63A119.8C69B—C70B—H70B120.0
C64A—C63A—H63A119.8C71B—C70B—H70B120.0
C63A—C64A—C55A124.2 (2)C72B—C71B—C70B120.0 (3)
C63A—C64A—C59A118.4 (3)C72B—C71B—H71B120.0
C55A—C64A—C59A117.5 (2)C70B—C71B—H71B120.0
N2A—C65A—H65A109.5C71B—C72B—C73B121.7 (3)
N2A—C65A—H65B109.5C71B—C72B—H72B119.1
H65A—C65A—H65B109.5C73B—C72B—H72B119.1
N2A—C65A—H65C109.5C72B—C73B—C74B121.6 (3)
H65A—C65A—H65C109.5C72B—C73B—C78B119.1 (3)
H65B—C65A—H65C109.5C74B—C73B—C78B119.2 (3)
N2A—C66A—H66A109.5C75B—C74B—C73B120.1 (3)
N2A—C66A—H66B109.5C75B—C74B—N4B122.7 (3)
H66A—C66A—H66B109.5C73B—C74B—N4B117.2 (3)
N2A—C66A—H66C109.5C74B—C75B—C76B120.7 (4)
H66A—C66A—H66C109.5C74B—C75B—H75B119.7
H66B—C66A—H66C109.5C76B—C75B—H75B119.7
O3A—C67A—C68A110.02 (17)C77B—C76B—C75B120.8 (4)
O3A—C67A—H67A109.7C77B—C76B—H76B119.6
C68A—C67A—H67A109.7C75B—C76B—H76B119.6
O3A—C67A—H67B109.7C76B—C77B—C78B121.1 (3)
C68A—C67A—H67B109.7C76B—C77B—H77B119.5
H67A—C67A—H67B108.2C78B—C77B—H77B119.5
O8A—C68A—N3A130.1 (2)C77B—C78B—C69B125.0 (3)
O8A—C68A—C67A119.7 (2)C77B—C78B—C73B118.0 (3)
N3A—C68A—C67A110.23 (19)C69B—C78B—C73B117.1 (3)
O8A—C68A—Na1A41.23 (11)N4B—C79B—H79D109.5
N3A—C68A—Na1A160.77 (16)N4B—C79B—H79E109.5
C67A—C68A—Na1A81.61 (12)H79D—C79B—H79E109.5
C70A—C69A—C78A122.0 (2)N4B—C79B—H79F109.5
C70A—C69A—S2A117.11 (19)H79D—C79B—H79F109.5
C78A—C69A—S2A120.88 (19)H79E—C79B—H79F109.5
C69A—C70A—C71A119.1 (2)N4B—C80B—H80D109.5
C69A—C70A—H70A120.5N4B—C80B—H80E109.5
C71A—C70A—H70A120.5H80D—C80B—H80E109.5
C72A—C71A—C70A120.5 (2)N4B—C80B—H80F109.5
C72A—C71A—H71A119.8H80D—C80B—H80F109.5
C70A—C71A—H71A119.8H80E—C80B—H80F109.5
C71A—C72A—C73A121.4 (3)N1S—C11S—C12S178.4 (6)
C71A—C72A—H72A119.3C11S—C12S—H12A109.5
C73A—C72A—H72A119.3C11S—C12S—H12B109.5
C72A—C73A—C78A118.7 (3)H12A—C12S—H12B109.5
C72A—C73A—C74A122.6 (3)C11S—C12S—H12C109.5
C78A—C73A—C74A118.7 (3)H12A—C12S—H12C109.5
C75A—C74A—N4A123.7 (3)H12B—C12S—H12C109.5
C75A—C74A—C73A119.7 (3)N2S—C21S—C22S178.6 (4)
N4A—C74A—C73A116.6 (3)C21S—C22S—H22E109.5
C74A—C75A—C76A120.9 (3)C21S—C22S—H22F109.5
C74A—C75A—H75A119.5H22E—C22S—H22F109.5
C76A—C75A—H75A119.5C21S—C22S—H22G109.5
C77A—C76A—C75A121.5 (3)H22E—C22S—H22G109.5
C77A—C76A—H76A119.3H22F—C22S—H22G109.5
C75A—C76A—H76A119.3N3S—C31S—C32S177.9 (8)
C76A—C77A—C78A120.9 (3)C31S—C32S—H32G109.5
C76A—C77A—H77A119.5C31S—C32S—H32H109.5
C78A—C77A—H77A119.5H32G—C32S—H32H109.5
C73A—C78A—C69A118.2 (2)C31S—C32S—H32I109.5
C73A—C78A—C77A118.2 (3)H32G—C32S—H32I109.5
C69A—C78A—C77A123.5 (3)H32H—C32S—H32I109.5
N4A—C79A—H79A109.5N4S—C41S—C42S155.7 (13)
N4A—C79A—H79B109.5C41S—C42S—H42G109.5
H79A—C79A—H79B109.5C41S—C42S—H42H109.5
N4A—C79A—H79C109.5H42G—C42S—H42H109.5
H79A—C79A—H79C109.5C41S—C42S—H42I109.5
H79B—C79A—H79C109.5H42G—C42S—H42I109.5
N4A—C80A—H80A109.5H42H—C42S—H42I109.5
O6A—S1A—Na2A—O1W13.01 (11)O5A—Na1A—C68A—C67A177.67 (13)
O7A—S1A—Na2A—O1W115.76 (14)O8A—Na1A—C68A—C67A158.0 (2)
N1A—S1A—Na2A—O1W124.78 (11)O3A—Na1A—C68A—C67A3.91 (12)
C55A—S1A—Na2A—O1W112.56 (17)O1A—Na1A—C68A—C67A148.4 (2)
O6A—S1A—Na2A—O8A111.62 (12)O4A—Na1A—C68A—C67A68.18 (14)
O7A—S1A—Na2A—O8A119.61 (15)O2A—Na1A—C68A—C67A79.18 (13)
N1A—S1A—Na2A—O8A0.15 (12)Na2A—Na1A—C68A—C67A177.23 (14)
C55A—S1A—Na2A—O8A122.81 (17)O9A—S2A—C69A—C70A4.1 (2)
O6A—S1A—Na2A—O7A128.77 (16)O10A—S2A—C69A—C70A128.36 (19)
N1A—S1A—Na2A—O7A119.46 (16)N3A—S2A—C69A—C70A111.9 (2)
C55A—S1A—Na2A—O7A3.2 (2)Na2A—S2A—C69A—C70A131.48 (17)
O6A—S1A—Na2A—O5A110.56 (11)O9A—S2A—C69A—C78A175.67 (19)
O7A—S1A—Na2A—O5A120.67 (14)O10A—S2A—C69A—C78A51.4 (2)
N1A—S1A—Na2A—O5A1.21 (10)N3A—S2A—C69A—C78A68.4 (2)
C55A—S1A—Na2A—O5A123.88 (17)Na2A—S2A—C69A—C78A48.2 (3)
O6A—S1A—Na2A—O10A113.52 (12)C78A—C69A—C70A—C71A0.1 (4)
O7A—S1A—Na2A—O10A15.25 (15)S2A—C69A—C70A—C71A179.85 (18)
N1A—S1A—Na2A—O10A134.71 (12)C69A—C70A—C71A—C72A1.2 (4)
C55A—S1A—Na2A—O10A12.04 (18)C70A—C71A—C72A—C73A0.4 (4)
O6A—S1A—Na2A—S2A102.19 (12)C71A—C72A—C73A—C78A1.5 (4)
O7A—S1A—Na2A—S2A26.59 (15)C71A—C72A—C73A—C74A179.7 (3)
N1A—S1A—Na2A—S2A146.05 (11)C80A—N4A—C74A—C75A16.6 (6)
C55A—S1A—Na2A—S2A23.38 (19)C79A—N4A—C74A—C75A105.3 (5)
O6A—S1A—Na2A—Na1A114.97 (9)C80A—N4A—C74A—C73A160.7 (4)
O7A—S1A—Na2A—Na1A116.26 (13)C79A—N4A—C74A—C73A77.4 (5)
N1A—S1A—Na2A—Na1A3.20 (9)C72A—C73A—C74A—C75A174.1 (3)
C55A—S1A—Na2A—Na1A119.46 (16)C78A—C73A—C74A—C75A4.6 (5)
O9A—S2A—Na2A—O1W11.31 (11)C72A—C73A—C74A—N4A3.2 (5)
O10A—S2A—Na2A—O1W114.56 (15)C78A—C73A—C74A—N4A178.0 (3)
N3A—S2A—Na2A—O1W122.63 (11)N4A—C74A—C75A—C76A179.4 (4)
C69A—S2A—Na2A—O1W119.18 (17)C73A—C74A—C75A—C76A3.4 (6)
O9A—S2A—Na2A—O8A99.61 (10)C74A—C75A—C76A—C77A0.8 (6)
O10A—S2A—Na2A—O8A134.52 (14)C75A—C76A—C77A—C78A0.7 (5)
N3A—S2A—Na2A—O8A11.71 (10)C72A—C73A—C78A—C69A2.5 (4)
C69A—S2A—Na2A—O8A129.90 (16)C74A—C73A—C78A—C69A178.7 (3)
O9A—S2A—Na2A—O7A121.01 (12)C72A—C73A—C78A—C77A175.6 (3)
O10A—S2A—Na2A—O7A4.87 (15)C74A—C73A—C78A—C77A3.2 (4)
N3A—S2A—Na2A—O7A127.67 (12)C70A—C69A—C78A—C73A1.8 (4)
C69A—S2A—Na2A—O7A9.48 (18)S2A—C69A—C78A—C73A177.95 (19)
O9A—S2A—Na2A—O5A116.84 (11)C70A—C69A—C78A—C77A176.3 (3)
O10A—S2A—Na2A—O5A117.29 (15)S2A—C69A—C78A—C77A4.0 (4)
N3A—S2A—Na2A—O5A5.51 (12)C76A—C77A—C78A—C73A0.7 (4)
C69A—S2A—Na2A—O5A112.68 (17)C76A—C77A—C78A—C69A178.7 (3)
O9A—S2A—Na2A—O10A125.87 (16)O10B—S2B—Na1B—O6B50.1 (2)
N3A—S2A—Na2A—O10A122.81 (16)O9B—S2B—Na1B—O6B83.36 (18)
C69A—S2A—Na2A—O10A4.6 (2)N3B—S2B—Na1B—O6B164.75 (17)
O9A—S2A—Na2A—S1A105.78 (11)C69B—S2B—Na1B—O6B26.8 (3)
O10A—S2A—Na2A—S1A20.09 (15)O10B—S2B—Na1B—O8B114.26 (17)
N3A—S2A—Na2A—S1A142.90 (11)O9B—S2B—Na1B—O8B112.26 (14)
C69A—S2A—Na2A—S1A24.71 (18)N3B—S2B—Na1B—O8B0.37 (14)
O9A—S2A—Na2A—Na1A111.28 (8)C69B—S2B—Na1B—O8B137.6 (3)
O10A—S2A—Na2A—Na1A122.84 (13)O10B—S2B—Na1B—O5B92.38 (17)
N3A—S2A—Na2A—Na1A0.04 (9)O9B—S2B—Na1B—O5B134.14 (15)
C69A—S2A—Na2A—Na1A118.23 (15)N3B—S2B—Na1B—O5B22.25 (16)
O5A—Na1A—Na2A—O1W107.72 (11)C69B—S2B—Na1B—O5B115.7 (3)
O8A—Na1A—Na2A—O1W62.58 (10)O10B—S2B—Na1B—O2W136.36 (15)
O3A—Na1A—Na2A—O1W73.89 (9)O9B—S2B—Na1B—O2W2.88 (13)
O1A—Na1A—Na2A—O1W115.88 (9)N3B—S2B—Na1B—O2W109.01 (13)
O4A—Na1A—Na2A—O1W24.71 (10)C69B—S2B—Na1B—O2W113.1 (3)
O2A—Na1A—Na2A—O1W154.22 (9)O9B—S2B—Na1B—O10B133.5 (2)
C68A—Na1A—Na2A—O1W72.96 (9)N3B—S2B—Na1B—O10B114.6 (2)
O5A—Na1A—Na2A—O8A170.30 (11)C69B—S2B—Na1B—O10B23.3 (3)
O3A—Na1A—Na2A—O8A11.31 (8)O10B—S2B—Na1B—Na2B109.18 (15)
O1A—Na1A—Na2A—O8A178.46 (9)O9B—S2B—Na1B—Na2B117.34 (12)
O4A—Na1A—Na2A—O8A87.28 (9)N3B—S2B—Na1B—Na2B5.44 (13)
O2A—Na1A—Na2A—O8A91.64 (9)C69B—S2B—Na1B—Na2B132.5 (3)
C68A—Na1A—Na2A—O8A10.39 (8)O6B—Na1B—Na2B—O8B173.55 (14)
O5A—Na1A—Na2A—O7A28.42 (10)O5B—Na1B—Na2B—O8B168.66 (14)
O8A—Na1A—Na2A—O7A161.28 (10)O2W—Na1B—Na2B—O8B81.15 (11)
O3A—Na1A—Na2A—O7A149.97 (8)O10B—Na1B—Na2B—O8B32.84 (14)
O1A—Na1A—Na2A—O7A20.26 (9)S2B—Na1B—Na2B—O8B7.13 (11)
O4A—Na1A—Na2A—O7A111.44 (8)O6B—Na1B—Na2B—O5B4.89 (13)
O2A—Na1A—Na2A—O7A69.64 (8)O8B—Na1B—Na2B—O5B168.66 (14)
C68A—Na1A—Na2A—O7A150.89 (8)O2W—Na1B—Na2B—O5B110.19 (10)
O8A—Na1A—Na2A—O5A170.30 (11)O10B—Na1B—Na2B—O5B135.82 (13)
O3A—Na1A—Na2A—O5A178.39 (10)S2B—Na1B—Na2B—O5B161.53 (10)
O1A—Na1A—Na2A—O5A8.16 (9)O6B—Na1B—Na2B—O3B170.82 (10)
O4A—Na1A—Na2A—O5A83.02 (10)O8B—Na1B—Na2B—O3B2.73 (11)
O2A—Na1A—Na2A—O5A98.06 (9)O5B—Na1B—Na2B—O3B165.93 (12)
C68A—Na1A—Na2A—O5A179.31 (10)O2W—Na1B—Na2B—O3B83.88 (6)
O5A—Na1A—Na2A—O10A153.46 (10)O10B—Na1B—Na2B—O3B30.12 (10)
O8A—Na1A—Na2A—O10A36.25 (9)S2B—Na1B—Na2B—O3B4.41 (6)
O3A—Na1A—Na2A—O10A24.93 (8)O6B—Na1B—Na2B—O1B13.83 (11)
O1A—Na1A—Na2A—O10A145.30 (8)O8B—Na1B—Na2B—O1B172.62 (12)
O4A—Na1A—Na2A—O10A123.53 (8)O5B—Na1B—Na2B—O1B18.72 (11)
O2A—Na1A—Na2A—O10A55.39 (8)O2W—Na1B—Na2B—O1B91.47 (6)
C68A—Na1A—Na2A—O10A25.86 (8)O10B—Na1B—Na2B—O1B154.53 (10)
O5A—Na1A—Na2A—S1A6.20 (8)S2B—Na1B—Na2B—O1B179.76 (6)
O8A—Na1A—Na2A—S1A176.50 (8)O6B—Na1B—Na2B—O4B77.37 (10)
O3A—Na1A—Na2A—S1A172.19 (5)O8B—Na1B—Na2B—O4B96.18 (12)
O1A—Na1A—Na2A—S1A1.96 (6)O5B—Na1B—Na2B—O4B72.48 (11)
O4A—Na1A—Na2A—S1A89.22 (6)O2W—Na1B—Na2B—O4B177.34 (5)
O2A—Na1A—Na2A—S1A91.86 (5)O10B—Na1B—Na2B—O4B63.34 (10)
C68A—Na1A—Na2A—S1A173.11 (6)S2B—Na1B—Na2B—O4B89.05 (6)
O5A—Na1A—Na2A—S2A173.78 (8)O6B—Na1B—Na2B—O2B101.47 (10)
O8A—Na1A—Na2A—S2A15.93 (7)O8B—Na1B—Na2B—O2B84.98 (12)
O3A—Na1A—Na2A—S2A4.61 (6)O5B—Na1B—Na2B—O2B106.36 (11)
O1A—Na1A—Na2A—S2A165.62 (5)O2W—Na1B—Na2B—O2B3.83 (6)
O4A—Na1A—Na2A—S2A103.21 (6)O10B—Na1B—Na2B—O2B117.82 (10)
O2A—Na1A—Na2A—S2A75.71 (5)S2B—Na1B—Na2B—O2B92.11 (6)
C68A—Na1A—Na2A—S2A5.54 (5)O8B—Na2B—O1B—C1B165.0 (2)
O5A—Na1A—O1A—C1A173.17 (19)O5B—Na2B—O1B—C1B174.0 (2)
O8A—Na1A—O1A—C1A169.47 (17)O3B—Na2B—O1B—C1B0.9 (3)
O3A—Na1A—O1A—C1A2.4 (2)O4B—Na2B—O1B—C1B75.31 (19)
O4A—Na1A—O1A—C1A77.62 (18)O2B—Na2B—O1B—C1B74.3 (2)
O2A—Na1A—O1A—C1A67.53 (18)Na1B—Na2B—O1B—C1B173.26 (18)
C68A—Na1A—O1A—C1A137.0 (3)O8B—Na2B—O1B—C53B17.9 (3)
Na2A—Na1A—O1A—C1A167.59 (17)O5B—Na2B—O1B—C53B3.12 (18)
O5A—Na1A—O1A—C53A0.63 (15)O3B—Na2B—O1B—C53B177.93 (18)
O8A—Na1A—O1A—C53A3.1 (2)O4B—Na2B—O1B—C53B101.76 (18)
O3A—Na1A—O1A—C53A170.14 (15)O2B—Na2B—O1B—C53B108.63 (18)
O4A—Na1A—O1A—C53A109.84 (16)Na1B—Na2B—O1B—C53B9.67 (19)
O2A—Na1A—O1A—C53A105.00 (16)O8B—Na2B—O2B—C17B141.56 (18)
C68A—Na1A—O1A—C53A35.6 (3)O5B—Na2B—O2B—C17B139.04 (18)
Na2A—Na1A—O1A—C53A4.94 (16)O3B—Na2B—O2B—C17B73.38 (19)
O5A—Na1A—O2A—C17A133.20 (19)O1B—Na2B—O2B—C17B72.35 (18)
O8A—Na1A—O2A—C17A145.74 (19)O4B—Na2B—O2B—C17B1.9 (3)
O3A—Na1A—O2A—C17A78.66 (19)Na1B—Na2B—O2B—C17B179.92 (18)
O1A—Na1A—O2A—C17A65.7 (2)O8B—Na2B—O2B—C45B39.9 (3)
O4A—Na1A—O2A—C17A7.9 (3)O5B—Na2B—O2B—C45B39.5 (3)
C68A—Na1A—O2A—C17A128.3 (2)O3B—Na2B—O2B—C45B108.1 (3)
Na2A—Na1A—O2A—C17A173.77 (19)O1B—Na2B—O2B—C45B106.1 (3)
O5A—Na1A—O2A—C45A55.97 (17)O4B—Na2B—O2B—C45B176.6 (3)
O8A—Na1A—O2A—C45A25.09 (17)Na1B—Na2B—O2B—C45B1.4 (3)
O3A—Na1A—O2A—C45A92.16 (16)O8B—Na2B—O3B—C28B173.4 (2)
O1A—Na1A—O2A—C45A123.47 (16)O5B—Na2B—O3B—C28B168.52 (19)
O4A—Na1A—O2A—C45A162.95 (16)O1B—Na2B—O3B—C28B2.8 (3)
C68A—Na1A—O2A—C45A42.50 (16)O4B—Na2B—O3B—C28B72.63 (19)
Na2A—Na1A—O2A—C45A15.41 (17)O2B—Na2B—O3B—C28B76.19 (19)
O5A—Na1A—O3A—C28A175.66 (19)Na1B—Na2B—O3B—C28B175.24 (17)
O8A—Na1A—O3A—C28A174.7 (2)O8B—Na2B—O3B—C67B6.52 (17)
O1A—Na1A—O3A—C28A12.5 (3)O5B—Na2B—O3B—C67B11.5 (3)
O4A—Na1A—O3A—C28A65.4 (2)O1B—Na2B—O3B—C67B177.13 (17)
O2A—Na1A—O3A—C28A80.62 (19)O4B—Na2B—O3B—C67B107.43 (17)
C68A—Na1A—O3A—C28A178.7 (2)O2B—Na2B—O3B—C67B103.75 (17)
Na2A—Na1A—O3A—C28A177.65 (18)Na1B—Na2B—O3B—C67B4.69 (18)
O5A—Na1A—O3A—C67A7.6 (2)O8B—Na2B—O4B—C39B137.27 (17)
O8A—Na1A—O3A—C67A2.07 (15)O5B—Na2B—O4B—C39B142.81 (17)
O1A—Na1A—O3A—C67A170.74 (15)O3B—Na2B—O4B—C39B71.46 (17)
O4A—Na1A—O3A—C67A111.30 (16)O1B—Na2B—O4B—C39B73.85 (17)
O2A—Na1A—O3A—C67A102.66 (16)O2B—Na2B—O4B—C39B3.3 (2)
C68A—Na1A—O3A—C67A4.59 (14)Na1B—Na2B—O4B—C39B178.79 (16)
Na2A—Na1A—O3A—C67A5.62 (16)O8B—Na2B—O4B—C49B58.28 (17)
O5A—Na1A—O4A—C39A142.67 (17)O5B—Na2B—O4B—C49B21.64 (16)
O8A—Na1A—O4A—C39A133.95 (17)O3B—Na2B—O4B—C49B124.09 (16)
O3A—Na1A—O4A—C39A65.22 (18)O1B—Na2B—O4B—C49B90.59 (15)
O1A—Na1A—O4A—C39A76.65 (18)O2B—Na2B—O4B—C49B161.10 (16)
O2A—Na1A—O4A—C39A2.0 (2)Na1B—Na2B—O4B—C49B16.76 (16)
C68A—Na1A—O4A—C39A112.29 (18)O8B—Na2B—O5B—C54B165.4 (3)
Na2A—Na1A—O4A—C39A176.21 (16)O3B—Na2B—O5B—C54B177.5 (2)
O5A—Na1A—O4A—C49A39.0 (2)O1B—Na2B—O5B—C54B2.9 (2)
O8A—Na1A—O4A—C49A44.4 (2)O4B—Na2B—O5B—C54B84.5 (2)
O3A—Na1A—O4A—C49A113.1 (2)O2B—Na2B—O5B—C54B74.0 (2)
O1A—Na1A—O4A—C49A105.0 (2)Na1B—Na2B—O5B—C54B158.2 (3)
O2A—Na1A—O4A—C49A179.6 (2)O8B—Na2B—O5B—Na1B7.18 (9)
C68A—Na1A—O4A—C49A66.1 (2)O3B—Na2B—O5B—Na1B24.3 (2)
Na2A—Na1A—O4A—C49A2.2 (2)O1B—Na2B—O5B—Na1B161.05 (10)
O8A—Na1A—O5A—C54A175.6 (2)O4B—Na2B—O5B—Na1B117.32 (8)
O3A—Na1A—O5A—C54A166.31 (17)O2B—Na2B—O5B—Na1B84.14 (9)
O1A—Na1A—O5A—C54A2.44 (18)O6B—Na1B—O5B—C54B21.3 (3)
O4A—Na1A—O5A—C54A78.8 (2)O8B—Na1B—O5B—C54B161.4 (3)
O2A—Na1A—O5A—C54A78.6 (2)O2W—Na1B—O5B—C54B62.5 (3)
C68A—Na1A—O5A—C54A168.67 (19)O10B—Na1B—O5B—C54B143.3 (3)
Na2A—Na1A—O5A—C54A169.3 (2)S2B—Na1B—O5B—C54B179.1 (2)
O8A—Na1A—O5A—Na2A6.32 (7)Na2B—Na1B—O5B—C54B154.1 (3)
O3A—Na1A—O5A—Na2A2.95 (18)O6B—Na1B—O5B—Na2B175.43 (12)
O1A—Na1A—O5A—Na2A171.71 (9)O8B—Na1B—O5B—Na2B7.23 (9)
O4A—Na1A—O5A—Na2A111.95 (8)O2W—Na1B—O5B—Na2B91.66 (8)
O2A—Na1A—O5A—Na2A90.70 (8)O10B—Na1B—O5B—Na2B62.57 (14)
C68A—Na1A—O5A—Na2A0.59 (9)S2B—Na1B—O5B—Na2B26.81 (14)
O1W—Na2A—O5A—C54A92.4 (3)O7B—S1B—O6B—Na1B165.1 (2)
O8A—Na2A—O5A—C54A173.7 (2)N1B—S1B—O6B—Na1B40.9 (3)
O7A—Na2A—O5A—C54A15.4 (2)C55B—S1B—O6B—Na1B72.7 (2)
O10A—Na2A—O5A—C54A124.5 (2)O8B—Na1B—O6B—S1B8.6 (4)
S1A—Na2A—O5A—C54A5.5 (2)O5B—Na1B—O6B—S1B14.3 (2)
S2A—Na2A—O5A—C54A158.54 (19)O2W—Na1B—O6B—S1B136.5 (2)
Na1A—Na2A—O5A—C54A167.4 (3)O10B—Na1B—O6B—S1B116.1 (2)
O1W—Na2A—O5A—Na1A100.18 (13)S2B—Na1B—O6B—S1B139.88 (16)
O8A—Na2A—O5A—Na1A6.32 (7)Na2B—Na1B—O6B—S1B17.5 (3)
O7A—Na2A—O5A—Na1A151.99 (10)O6B—Na1B—O8B—C68B155.6 (3)
O10A—Na2A—O5A—Na1A42.92 (15)O5B—Na1B—O8B—C68B161.3 (3)
S1A—Na2A—O5A—Na1A172.96 (9)O2W—Na1B—O8B—C68B78.8 (3)
S2A—Na2A—O5A—Na1A8.88 (12)O10B—Na1B—O8B—C68B21.2 (3)
O6A—S1A—O7A—Na2A59.17 (15)S2B—Na1B—O8B—C68B3.4 (3)
N1A—S1A—O7A—Na2A70.82 (16)Na2B—Na1B—O8B—C68B168.6 (4)
C55A—S1A—O7A—Na2A178.19 (11)O6B—Na1B—O8B—Na2B13.0 (3)
O1W—Na2A—O7A—S1A71.90 (13)O5B—Na1B—O8B—Na2B7.32 (9)
O8A—Na2A—O7A—S1A89.69 (18)O2W—Na1B—O8B—Na2B112.60 (9)
O5A—Na2A—O7A—S1A51.12 (12)O10B—Na1B—O8B—Na2B147.39 (13)
O10A—Na2A—O7A—S1A168.69 (11)S2B—Na1B—O8B—Na2B171.98 (12)
S2A—Na2A—O7A—S1A166.62 (7)O5B—Na2B—O8B—C68B163.0 (3)
Na1A—Na2A—O7A—S1A69.01 (13)O3B—Na2B—O8B—C68B6.7 (2)
O5A—Na1A—O8A—C68A160.23 (18)O1B—Na2B—O8B—C68B176.8 (2)
O3A—Na1A—O8A—C68A14.71 (16)O4B—Na2B—O8B—C68B70.9 (3)
O1A—Na1A—O8A—C68A156.71 (17)O2B—Na2B—O8B—C68B89.2 (2)
O4A—Na1A—O8A—C68A97.07 (17)Na1B—Na2B—O8B—C68B170.5 (3)
O2A—Na1A—O8A—C68A58.32 (18)O5B—Na2B—O8B—Na1B7.47 (10)
Na2A—Na1A—O8A—C68A153.9 (2)O3B—Na2B—O8B—Na1B177.21 (12)
O5A—Na1A—O8A—Na2A6.30 (7)O1B—Na2B—O8B—Na1B12.7 (2)
O3A—Na1A—O8A—Na2A168.64 (8)O4B—Na2B—O8B—Na1B99.64 (9)
O1A—Na1A—O8A—Na2A2.78 (17)O2B—Na2B—O8B—Na1B100.25 (9)
O4A—Na1A—O8A—Na2A109.00 (7)O9B—S2B—O10B—Na1B51.25 (17)
O2A—Na1A—O8A—Na2A95.61 (7)N3B—S2B—O10B—Na1B79.23 (17)
C68A—Na1A—O8A—Na2A153.9 (2)C69B—S2B—O10B—Na1B170.60 (12)
O1W—Na2A—O8A—C68A81.3 (2)O6B—Na1B—O10B—S2B146.46 (12)
O7A—Na2A—O8A—C68A115.8 (2)O8B—Na1B—O10B—S2B56.26 (13)
O5A—Na2A—O8A—C68A153.7 (2)O5B—Na1B—O10B—S2B112.80 (17)
O10A—Na2A—O8A—C68A2.4 (2)O2W—Na1B—O10B—S2B44.87 (15)
S1A—Na2A—O8A—C68A152.73 (18)Na2B—Na1B—O10B—S2B76.87 (15)
S2A—Na2A—O8A—C68A14.15 (19)O7B—S1B—N1B—C54B168.6 (3)
Na1A—Na2A—O8A—C68A147.5 (2)O6B—S1B—N1B—C54B39.9 (3)
O1W—Na2A—O8A—Na1A131.15 (6)C55B—S1B—N1B—C54B75.9 (3)
O7A—Na2A—O8A—Na1A31.73 (16)O10B—S2B—N3B—C68B46.2 (3)
O5A—Na2A—O8A—Na1A6.15 (7)O9B—S2B—N3B—C68B84.8 (3)
O10A—Na2A—O8A—Na1A145.11 (9)C69B—S2B—N3B—C68B161.2 (3)
S1A—Na2A—O8A—Na1A5.20 (11)Na1B—S2B—N3B—C68B3.3 (3)
S2A—Na2A—O8A—Na1A161.68 (8)C53B—O1B—C1B—C2B88.6 (2)
O9A—S2A—O10A—Na2A63.10 (15)Na2B—O1B—C1B—C2B88.6 (2)
N3A—S2A—O10A—Na2A66.53 (16)C53B—O1B—C1B—C6B92.8 (3)
C69A—S2A—O10A—Na2A177.43 (11)Na2B—O1B—C1B—C6B90.0 (2)
O1W—Na2A—O10A—S2A62.22 (15)C6B—C1B—C2B—C3B3.4 (3)
O8A—Na2A—O10A—S2A39.27 (12)O1B—C1B—C2B—C3B178.09 (18)
O7A—Na2A—O10A—S2A176.36 (12)C6B—C1B—C2B—C44B174.0 (2)
O5A—Na2A—O10A—S2A88.70 (18)O1B—C1B—C2B—C44B4.6 (3)
S1A—Na2A—O10A—S2A169.74 (7)C1B—C2B—C3B—C4B0.5 (3)
Na1A—Na2A—O10A—S2A62.04 (14)C44B—C2B—C3B—C4B176.9 (2)
O6A—S1A—N1A—C54A95.3 (2)C2B—C3B—C4B—C5B1.6 (3)
O7A—S1A—N1A—C54A36.3 (3)C2B—C3B—C4B—C7B177.1 (2)
C55A—S1A—N1A—C54A150.5 (2)C3B—C4B—C5B—C6B0.9 (3)
Na2A—S1A—N1A—C54A1.8 (2)C7B—C4B—C5B—C6B177.8 (2)
O9A—S2A—N3A—C68A82.5 (2)C2B—C1B—C6B—C5B4.0 (3)
O10A—S2A—N3A—C68A49.1 (2)O1B—C1B—C6B—C5B177.46 (18)
C69A—S2A—N3A—C68A164.5 (2)C2B—C1B—C6B—C11B171.3 (2)
Na2A—S2A—N3A—C68A12.8 (2)O1B—C1B—C6B—C11B7.3 (3)
C53A—O1A—C1A—C6A86.3 (2)C4B—C5B—C6B—C1B1.8 (3)
Na1A—O1A—C1A—C6A86.7 (2)C4B—C5B—C6B—C11B173.5 (2)
C53A—O1A—C1A—C2A94.9 (2)C5B—C4B—C7B—C9B168.8 (3)
Na1A—O1A—C1A—C2A92.1 (2)C3B—C4B—C7B—C9B12.6 (4)
C6A—C1A—C2A—C3A4.4 (3)C5B—C4B—C7B—C10B72.8 (3)
O1A—C1A—C2A—C3A176.82 (19)C3B—C4B—C7B—C10B105.8 (3)
C6A—C1A—C2A—C44A171.0 (2)C5B—C4B—C7B—C8B46.8 (3)
O1A—C1A—C2A—C44A7.8 (3)C3B—C4B—C7B—C8B134.6 (3)
C1A—C2A—C3A—C4A2.3 (3)C1B—C6B—C11B—C12B96.5 (3)
C44A—C2A—C3A—C4A173.2 (2)C5B—C6B—C11B—C12B78.7 (3)
C2A—C3A—C4A—C5A0.5 (4)C6B—C11B—C12B—C17B96.9 (3)
C2A—C3A—C4A—C7A179.0 (2)C6B—C11B—C12B—C13B78.8 (3)
C3A—C4A—C5A—C6A1.4 (4)C17B—C12B—C13B—C14B1.5 (4)
C7A—C4A—C5A—C6A179.8 (2)C11B—C12B—C13B—C14B174.3 (2)
O1A—C1A—C6A—C5A177.65 (19)C12B—C13B—C14B—C15B2.9 (4)
C2A—C1A—C6A—C5A3.6 (3)C12B—C13B—C14B—C18B178.0 (2)
O1A—C1A—C6A—C11A4.8 (3)C13B—C14B—C15B—C16B2.8 (4)
C2A—C1A—C6A—C11A174.0 (2)C18B—C14B—C15B—C16B178.0 (2)
C4A—C5A—C6A—C1A0.6 (3)C14B—C15B—C16B—C17B1.7 (4)
C4A—C5A—C6A—C11A177.0 (2)C14B—C15B—C16B—C22B175.1 (2)
C5A—C4A—C7A—C9A114.1 (4)C45B—O2B—C17B—C12B88.2 (4)
C3A—C4A—C7A—C9A64.3 (4)Na2B—O2B—C17B—C12B90.4 (3)
C5A—C4A—C7A—C10A6.1 (4)C45B—O2B—C17B—C16B92.1 (3)
C3A—C4A—C7A—C10A175.5 (3)Na2B—O2B—C17B—C16B89.2 (3)
C5A—C4A—C7A—C8A127.7 (3)C13B—C12B—C17B—O2B174.2 (2)
C3A—C4A—C7A—C8A53.9 (4)C11B—C12B—C17B—O2B10.1 (4)
C1A—C6A—C11A—C12A103.8 (2)C13B—C12B—C17B—C16B6.2 (4)
C5A—C6A—C11A—C12A73.8 (3)C11B—C12B—C17B—C16B169.5 (2)
C6A—C11A—C12A—C13A78.2 (3)C15B—C16B—C17B—O2B174.1 (2)
C6A—C11A—C12A—C17A94.6 (3)C22B—C16B—C17B—O2B9.3 (4)
C17A—C12A—C13A—C14A4.3 (4)C15B—C16B—C17B—C12B6.3 (4)
C11A—C12A—C13A—C14A168.8 (2)C22B—C16B—C17B—C12B170.3 (2)
C12A—C13A—C14A—C15A0.1 (4)C13B—C14B—C18B—C20B117.4 (3)
C12A—C13A—C14A—C18A178.8 (3)C15B—C14B—C18B—C20B61.7 (4)
C13A—C14A—C15A—C16A2.6 (4)C13B—C14B—C18B—C21B4.2 (4)
C18A—C14A—C15A—C16A176.2 (3)C15B—C14B—C18B—C21B176.6 (3)
C14A—C15A—C16A—C17A0.6 (4)C13B—C14B—C18B—C19B123.1 (3)
C14A—C15A—C16A—C22A178.1 (3)C15B—C14B—C18B—C19B57.8 (3)
C45A—O2A—C17A—C16A78.1 (3)C15B—C16B—C22B—C23B79.4 (3)
Na1A—O2A—C17A—C16A92.7 (3)C17B—C16B—C22B—C23B97.2 (3)
C45A—O2A—C17A—C12A103.7 (3)C16B—C22B—C23B—C28B97.0 (3)
Na1A—O2A—C17A—C12A85.6 (3)C16B—C22B—C23B—C24B79.3 (3)
C15A—C16A—C17A—O2A177.8 (2)C28B—C23B—C24B—C25B1.3 (3)
C22A—C16A—C17A—O2A4.7 (4)C22B—C23B—C24B—C25B175.0 (2)
C15A—C16A—C17A—C12A3.9 (4)C23B—C24B—C25B—C26B2.0 (3)
C22A—C16A—C17A—C12A173.6 (2)C23B—C24B—C25B—C29B178.3 (2)
C13A—C12A—C17A—O2A175.5 (2)C24B—C25B—C26B—C27B2.2 (3)
C11A—C12A—C17A—O2A11.7 (4)C29B—C25B—C26B—C27B178.1 (2)
C13A—C12A—C17A—C16A6.3 (4)C25B—C26B—C27B—C28B0.8 (3)
C11A—C12A—C17A—C16A166.6 (2)C25B—C26B—C27B—C33B176.8 (2)
C15A—C14A—C18A—C19A107.1 (3)C24B—C23B—C28B—O3B175.95 (19)
C13A—C14A—C18A—C19A71.6 (3)C22B—C23B—C28B—O3B7.7 (3)
C15A—C14A—C18A—C20A14.6 (4)C24B—C23B—C28B—C27B4.6 (3)
C13A—C14A—C18A—C20A166.6 (3)C22B—C23B—C28B—C27B171.7 (2)
C15A—C14A—C18A—C21A134.4 (3)C67B—O3B—C28B—C23B88.3 (3)
C13A—C14A—C18A—C21A46.9 (4)Na2B—O3B—C28B—C23B91.7 (2)
C15A—C16A—C22A—C23A82.6 (3)C67B—O3B—C28B—C27B92.3 (2)
C17A—C16A—C22A—C23A94.9 (3)Na2B—O3B—C28B—C27B87.8 (2)
C16A—C22A—C23A—C24A85.2 (3)C26B—C27B—C28B—C23B4.4 (3)
C16A—C22A—C23A—C28A94.4 (3)C33B—C27B—C28B—C23B173.2 (2)
C28A—C23A—C24A—C25A0.5 (4)C26B—C27B—C28B—O3B176.22 (19)
C22A—C23A—C24A—C25A179.9 (2)C33B—C27B—C28B—O3B6.2 (3)
C23A—C24A—C25A—C26A3.1 (4)C24B—C25B—C29B—C32B112.9 (3)
C23A—C24A—C25A—C29A175.4 (3)C26B—C25B—C29B—C32B66.8 (3)
C24A—C25A—C26A—C27A1.4 (4)C24B—C25B—C29B—C31B6.9 (4)
C29A—C25A—C26A—C27A177.2 (2)C26B—C25B—C29B—C31B173.4 (2)
C25A—C26A—C27A—C28A2.8 (4)C24B—C25B—C29B—C30B124.3 (3)
C25A—C26A—C27A—C33A172.1 (2)C26B—C25B—C29B—C30B56.1 (3)
C26A—C27A—C28A—O3A173.5 (2)C28B—C27B—C33B—C34B99.4 (2)
C33A—C27A—C28A—O3A11.8 (3)C26B—C27B—C33B—C34B78.1 (3)
C26A—C27A—C28A—C23A5.4 (3)C27B—C33B—C34B—C35B78.1 (3)
C33A—C27A—C28A—C23A169.3 (2)C27B—C33B—C34B—C39B97.2 (3)
C67A—O3A—C28A—C27A91.7 (2)C39B—C34B—C35B—C36B1.6 (4)
Na1A—O3A—C28A—C27A85.2 (2)C33B—C34B—C35B—C36B174.0 (2)
C67A—O3A—C28A—C23A87.2 (2)C34B—C35B—C36B—C37B2.6 (4)
Na1A—O3A—C28A—C23A95.9 (2)C34B—C35B—C36B—C40B175.9 (2)
C24A—C23A—C28A—C27A3.9 (3)C35B—C36B—C37B—C38B2.1 (4)
C22A—C23A—C28A—C27A175.7 (2)C40B—C36B—C37B—C38B176.4 (2)
C24A—C23A—C28A—O3A175.0 (2)C36B—C37B—C38B—C39B2.6 (4)
C22A—C23A—C28A—O3A5.4 (3)C36B—C37B—C38B—C44B173.5 (2)
C24A—C25A—C29A—C31A106.7 (4)C49B—O4B—C39B—C34B106.8 (2)
C26A—C25A—C29A—C31A71.7 (4)Na2B—O4B—C39B—C34B88.2 (2)
C24A—C25A—C29A—C30A12.8 (5)C49B—O4B—C39B—C38B74.6 (3)
C26A—C25A—C29A—C30A168.7 (3)Na2B—O4B—C39B—C38B90.3 (2)
C24A—C25A—C29A—C32A133.6 (4)C35B—C34B—C39B—O4B175.1 (2)
C26A—C25A—C29A—C32A47.9 (4)C33B—C34B—C39B—O4B9.5 (3)
C28A—C27A—C33A—C34A94.2 (3)C35B—C34B—C39B—C38B6.4 (4)
C26A—C27A—C33A—C34A80.4 (3)C33B—C34B—C39B—C38B169.0 (2)
C27A—C33A—C34A—C39A101.3 (3)C37B—C38B—C39B—O4B174.6 (2)
C27A—C33A—C34A—C35A74.0 (3)C44B—C38B—C39B—O4B9.4 (3)
C39A—C34A—C35A—C36A2.2 (4)C37B—C38B—C39B—C34B6.9 (3)
C33A—C34A—C35A—C36A173.3 (2)C44B—C38B—C39B—C34B169.1 (2)
C34A—C35A—C36A—C37A1.9 (4)C37B—C36B—C40B—C43B128.4 (3)
C34A—C35A—C36A—C40A179.7 (3)C35B—C36B—C40B—C43B53.2 (4)
C35A—C36A—C37A—C38A2.9 (4)C37B—C36B—C40B—C41B7.4 (4)
C40A—C36A—C37A—C38A179.3 (3)C35B—C36B—C40B—C41B174.2 (3)
C36A—C37A—C38A—C39A0.4 (4)C37B—C36B—C40B—C42B111.3 (3)
C36A—C37A—C38A—C44A175.8 (2)C35B—C36B—C40B—C42B67.1 (3)
C35A—C34A—C39A—O4A174.0 (2)C1B—C2B—C44B—C38B98.4 (2)
C33A—C34A—C39A—O4A10.6 (4)C3B—C2B—C44B—C38B78.9 (3)
C35A—C34A—C39A—C38A5.6 (4)C37B—C38B—C44B—C2B80.0 (3)
C33A—C34A—C39A—C38A169.7 (2)C39B—C38B—C44B—C2B96.0 (3)
C49A—O4A—C39A—C34A91.3 (3)C17B—O2B—C45B—C46B174.0 (5)
Na1A—O4A—C39A—C34A87.3 (3)Na2B—O2B—C45B—C46B4.7 (7)
C49A—O4A—C39A—C38A88.3 (3)O2B—C45B—C46B—C47B177.6 (5)
Na1A—O4A—C39A—C38A93.0 (2)C45B—C46B—C47B—C48B14.3 (11)
C37A—C38A—C39A—C34A4.8 (4)C39B—O4B—C49B—C50B78.6 (3)
C44A—C38A—C39A—C34A171.3 (2)Na2B—O4B—C49B—C50B114.8 (2)
C37A—C38A—C39A—O4A174.9 (2)O4B—C49B—C50B—C51B77.2 (3)
C44A—C38A—C39A—O4A9.1 (3)C49B—C50B—C51B—C52B173.4 (4)
C37A—C36A—C40A—C41A64.1 (4)C1B—O1B—C53B—C54B174.4 (2)
C35A—C36A—C40A—C41A113.6 (3)Na2B—O1B—C53B—C54B3.1 (3)
C37A—C36A—C40A—C42A175.8 (3)Na2B—O5B—C54B—N1B176.0 (3)
C35A—C36A—C40A—C42A6.4 (4)Na1B—O5B—C54B—N1B26.1 (5)
C37A—C36A—C40A—C43A54.4 (4)Na2B—O5B—C54B—C53B2.2 (4)
C35A—C36A—C40A—C43A127.9 (3)Na1B—O5B—C54B—C53B152.1 (2)
C3A—C2A—C44A—C38A79.7 (3)S1B—N1B—C54B—O5B8.4 (5)
C1A—C2A—C44A—C38A95.6 (2)S1B—N1B—C54B—C53B173.3 (2)
C37A—C38A—C44A—C2A78.6 (3)O1B—C53B—C54B—O5B0.7 (4)
C39A—C38A—C44A—C2A97.3 (3)O1B—C53B—C54B—N1B179.2 (2)
C17A—O2A—C45A—C46A100.6 (3)O7B—S1B—C55B—C56B140.4 (3)
Na1A—O2A—C45A—C46A86.8 (3)O6B—S1B—C55B—C56B14.9 (3)
O2A—C45A—C46A—C47A179.0 (3)N1B—S1B—C55B—C56B106.3 (3)
C45A—C46A—C47A—C48A174.6 (4)O7B—S1B—C55B—C64B44.2 (3)
C39A—O4A—C49A—C50A163.0 (3)O6B—S1B—C55B—C64B169.8 (2)
Na1A—O4A—C49A—C50A18.4 (4)N1B—S1B—C55B—C64B69.0 (3)
O4A—C49A—C50A—C51A174.3 (3)C64B—C55B—C56B—C57B5.1 (6)
C49A—C50A—C51A—C52A178.4 (4)S1B—C55B—C56B—C57B170.2 (3)
C1A—O1A—C53A—C54A173.02 (18)C55B—C56B—C57B—C58B2.5 (7)
Na1A—O1A—C53A—C54A0.7 (2)C56B—C57B—C58B—C59B3.8 (7)
Na1A—O5A—C54A—N1A175.4 (2)C57B—C58B—C59B—C60B175.1 (4)
Na2A—O5A—C54A—N1A10.1 (4)C57B—C58B—C59B—C64B7.8 (6)
Na1A—O5A—C54A—C53A3.8 (3)C58B—C59B—C60B—C61B175.4 (4)
Na2A—O5A—C54A—C53A169.13 (16)C64B—C59B—C60B—C61B1.7 (5)
S1A—N1A—C54A—O5A6.9 (4)C58B—C59B—C60B—N2B1.4 (6)
S1A—N1A—C54A—C53A172.35 (17)C64B—C59B—C60B—N2B178.5 (3)
O1A—C53A—C54A—O5A2.8 (3)C65B—N2B—C60B—C61B110.1 (6)
O1A—C53A—C54A—N1A176.5 (2)C66B—N2B—C60B—C61B19.5 (6)
O6A—S1A—C55A—C56A10.1 (2)C65B—N2B—C60B—C59B73.1 (6)
O7A—S1A—C55A—C56A113.5 (2)C66B—N2B—C60B—C59B157.2 (4)
N1A—S1A—C55A—C56A127.3 (2)C59B—C60B—C61B—C62B1.1 (6)
Na2A—S1A—C55A—C56A111.4 (2)N2B—C60B—C61B—C62B175.7 (4)
O6A—S1A—C55A—C64A173.9 (2)C60B—C61B—C62B—C63B2.8 (6)
O7A—S1A—C55A—C64A62.5 (2)C61B—C62B—C63B—C64B1.5 (5)
N1A—S1A—C55A—C64A56.7 (2)C62B—C63B—C64B—C55B179.4 (3)
Na2A—S1A—C55A—C64A64.6 (3)C62B—C63B—C64B—C59B1.3 (5)
C64A—C55A—C56A—C57A2.5 (4)C56B—C55B—C64B—C63B179.6 (3)
S1A—C55A—C56A—C57A173.5 (2)S1B—C55B—C64B—C63B5.3 (4)
C55A—C56A—C57A—C58A2.6 (4)C56B—C55B—C64B—C59B1.2 (5)
C56A—C57A—C58A—C59A1.7 (4)S1B—C55B—C64B—C59B173.9 (2)
C57A—C58A—C59A—C64A5.9 (4)C60B—C59B—C64B—C63B2.9 (5)
C57A—C58A—C59A—C60A178.3 (2)C58B—C59B—C64B—C63B174.2 (3)
C66A—N2A—C60A—C61A17.4 (4)C60B—C59B—C64B—C55B177.8 (3)
C65A—N2A—C60A—C61A118.5 (3)C58B—C59B—C64B—C55B5.1 (5)
C66A—N2A—C60A—C59A158.3 (3)C28B—O3B—C67B—C68B174.0 (2)
C65A—N2A—C60A—C59A65.9 (4)Na2B—O3B—C67B—C68B5.9 (3)
C58A—C59A—C60A—C61A172.4 (3)Na1B—O8B—C68B—N3B7.7 (5)
C64A—C59A—C60A—C61A3.4 (4)Na2B—O8B—C68B—N3B174.6 (3)
C58A—C59A—C60A—N2A3.4 (4)Na1B—O8B—C68B—C67B173.0 (2)
C64A—C59A—C60A—N2A179.2 (2)Na2B—O8B—C68B—C67B6.1 (4)
N2A—C60A—C61A—C62A177.1 (3)S2B—N3B—C68B—O8B7.0 (5)
C59A—C60A—C61A—C62A1.5 (4)S2B—N3B—C68B—C67B173.6 (2)
C60A—C61A—C62A—C63A0.7 (5)O3B—C67B—C68B—O8B0.0 (4)
C61A—C62A—C63A—C64A0.9 (4)O3B—C67B—C68B—N3B179.4 (2)
C62A—C63A—C64A—C55A179.5 (2)O10B—S2B—C69B—C70B114.4 (3)
C62A—C63A—C64A—C59A1.1 (4)O9B—S2B—C69B—C70B8.9 (3)
C56A—C55A—C64A—C63A176.7 (2)N3B—S2B—C69B—C70B126.8 (3)
S1A—C55A—C64A—C63A0.9 (3)Na1B—S2B—C69B—C70B95.8 (4)
C56A—C55A—C64A—C59A1.6 (3)O10B—S2B—C69B—C78B67.6 (3)
S1A—C55A—C64A—C59A177.43 (17)O9B—S2B—C69B—C78B169.1 (3)
C58A—C59A—C64A—C63A172.7 (2)N3B—S2B—C69B—C78B51.2 (3)
C60A—C59A—C64A—C63A3.2 (3)Na1B—S2B—C69B—C78B86.3 (3)
C58A—C59A—C64A—C55A5.7 (3)C78B—C69B—C70B—C71B1.3 (6)
C60A—C59A—C64A—C55A178.3 (2)S2B—C69B—C70B—C71B176.7 (3)
C28A—O3A—C67A—C68A174.81 (19)C69B—C70B—C71B—C72B0.0 (6)
Na1A—O3A—C67A—C68A7.8 (2)C70B—C71B—C72B—C73B0.2 (6)
Na1A—O8A—C68A—N3A155.8 (2)C71B—C72B—C73B—C74B176.8 (3)
Na2A—O8A—C68A—N3A12.6 (4)C71B—C72B—C73B—C78B0.9 (5)
Na1A—O8A—C68A—C67A25.2 (3)C72B—C73B—C74B—C75B176.5 (3)
Na2A—O8A—C68A—C67A168.43 (16)C78B—C73B—C74B—C75B1.2 (5)
Na2A—O8A—C68A—Na1A143.2 (3)C72B—C73B—C74B—N4B1.1 (5)
S2A—N3A—C68A—O8A6.5 (4)C78B—C73B—C74B—N4B178.7 (3)
S2A—N3A—C68A—C67A172.55 (17)C80B—N4B—C74B—C75B35.1 (5)
S2A—N3A—C68A—Na1A61.7 (6)C79B—N4B—C74B—C75B94.4 (4)
O3A—C67A—C68A—O8A21.7 (3)C80B—N4B—C74B—C73B142.4 (3)
O3A—C67A—C68A—N3A159.1 (2)C79B—N4B—C74B—C73B88.1 (4)
O3A—C67A—C68A—Na1A5.19 (16)C73B—C74B—C75B—C76B3.1 (6)
O5A—Na1A—C68A—O8A19.65 (18)N4B—C74B—C75B—C76B179.4 (4)
O3A—Na1A—C68A—O8A161.9 (2)C74B—C75B—C76B—C77B1.5 (6)
O1A—Na1A—C68A—O8A53.5 (3)C75B—C76B—C77B—C78B2.1 (6)
O4A—Na1A—C68A—O8A89.84 (18)C76B—C77B—C78B—C69B173.9 (4)
O2A—Na1A—C68A—O8A122.81 (18)C76B—C77B—C78B—C73B3.9 (5)
Na2A—Na1A—C68A—O8A19.21 (15)C70B—C69B—C78B—C77B179.9 (4)
O5A—Na1A—C68A—N3A52.7 (5)S2B—C69B—C78B—C77B2.3 (5)
O8A—Na1A—C68A—N3A72.3 (5)C70B—C69B—C78B—C73B2.3 (5)
O3A—Na1A—C68A—N3A125.7 (5)S2B—C69B—C78B—C73B175.6 (2)
O1A—Na1A—C68A—N3A18.8 (7)C72B—C73B—C78B—C77B180.0 (3)
O4A—Na1A—C68A—N3A162.2 (5)C74B—C73B—C78B—C77B2.3 (5)
O2A—Na1A—C68A—N3A50.5 (5)C72B—C73B—C78B—C69B2.0 (4)
Na2A—Na1A—C68A—N3A53.1 (5)C74B—C73B—C78B—C69B175.7 (3)

Experimental details

Crystal data
Chemical formula[Na2(C80H98N4O10S2)(H2O)]·4(C2H3N)
Mr1567.96
Crystal system, space groupTriclinic, P1
Temperature (K)123
a, b, c (Å)18.9264 (3), 19.3850 (5), 26.0062 (7)
α, β, γ (°)81.799 (2), 87.108 (2), 64.007 (2)
V3)8487.8 (3)
Z4
Radiation typeCu Kα
µ (mm1)1.18
Crystal size (mm)0.82 × 0.25 × 0.07
Data collection
DiffractometerOxford Diffraction Xcalibur Ruby Gemini
Absorption correctionAnalytical
(CrysAlis PRO; Oxford Diffraction, 2007)
Tmin, Tmax0.527, 0.925
No. of measured, independent and
observed [I > 2σ(I)] reflections
65382, 34199, 26391
Rint0.040
(sin θ/λ)max1)0.629
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.080, 0.253, 1.08
No. of reflections34199
No. of parameters1908
No. of restraints38
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.54, 0.92

Computer programs: CrysAlis PRO (Oxford Diffraction, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009), SHELXTL (Sheldrick, 2008).

 

Acknowledgements

The authors thank Howard University (PD), the Botswana Government (BIUST Scholarship to PD) and the Presidential Fellowship of the Russian Federation (PEP) for financial support. RJB wishes to acknowledge the NSF–MRI program (grant CHE-0619278) for funds to purchase the diffractometer.

References

First citationDinake, P., Prokhorova, P. E., Talanov, V. S., Butcher, R. J. & Talanova, G. G. (2010). Tetrahedron Lett. 51, 5016–5019.  Web of Science CSD CrossRef CAS Google Scholar
First citationOxford Diffraction (2007). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.  Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationSpek, A. L. (2009). Acta Cryst. D65, 148–155.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationTalanova, G. G., Hwang, H.-S., Talanov, V. S. & Bartsch, R. A. (1998). J. Chem Soc. Chem. Commun. pp. 1329–1330.  CrossRef Google Scholar

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Volume 68| Part 4| April 2012| Pages m460-m461
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