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We report here for the first time a cocrystal of the so-called neutral calix[4]tube, which is two tail-to-tail-arranged and partially deprotonated tetrakis­(carb­oxy­meth­oxy)calix[4]arenes, including three sodium ions, with 2-(thio­phen-2-yl)-1,3-benzo­thia­zole, namely trisodium bis­(carb­oxy­meth­oxy)bis­(carboxyl­atometh­oxy)calix[4]arene tris­(carb­oxy­meth­oxy)(carboxyl­atometh­oxy)calix[4]arene–2-(thio­phen-2-yl)-1,3-benzo­thia­zole–dimethyl sulfoxide–water (1/1/2/2), 3Na+·C36H30O122−·C36H31O12·C11H7NS2·2C2H6OS·2H2O, which provides a new approach into the host–guest chemistry of inclusion complexes. Three packing polymorphs of the same benzo­thia­zole with high Z′ (one with Z′ = 8 and two with Z′ = 4) were also discovered in the course of our desired cocrystallization. The inspection of these polymorphs and a previously known polymorph with Z′ = 2 revealed that Z′ increases as the strength of inter­molecular contacts decreases. Also, these results expand the frontier of invoking calixarenes as a host for non­solvent small mol­ecules, besides providing knowledge on the rare formation of high-Z′ packing polymorphs of simple mol­ecules, such as the target benzo­thia­zole.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619005886/qs3080sup1.cif
Contains datablocks global, 1, 2, 3, 4

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30801sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30802sup3.hkl
Contains datablock 2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30803sup4.hkl
Contains datablock 3

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30804sup5.hkl
Contains datablock 4

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2053229619005886/qs30801sup6.cml
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229619005886/qs3080sup7.pdf
Structural description of disordered part B and the literature polymorph, and additional figures

CCDC references: 1844545; 1844542; 1844543; 1844544

Computing details top

For all structures, data collection: APEX2 (Bruker, 2003); cell refinement: APEX2 (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS2014 (Sheldrick, 2015); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 (Farrugia, 2012), Mercury (Macrae et al., 2008) and Chimera< (Pettersen et al., 2004); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

2-(Thiophen-2-yl)-1,3-benzothiazole (1) top
Crystal data top
C11H7NS2Z = 16
Mr = 217.30F(000) = 1792
Triclinic, P1Dx = 1.437 Mg m3
a = 13.1146 (6) ÅCu Kα radiation, λ = 1.54178 Å
b = 14.8676 (7) ÅCell parameters from 9135 reflections
c = 22.4297 (10) Åθ = 3.2–65.9°
α = 87.244 (2)°µ = 4.42 mm1
β = 80.719 (2)°T = 296 K
γ = 68.535 (2)°Prism, colourless
V = 4016.5 (3) Å30.15 × 0.10 × 0.08 mm
Data collection top
Bruker APEXII CCD
diffractometer
9644 reflections with I > 2σ(I)
CCD scansRint = 0.050
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 66.7°, θmin = 2.0°
Tmin = 0.464, Tmax = 0.702h = 1415
47968 measured reflectionsk = 1717
13974 independent reflectionsl = 2626
Refinement top
Refinement on F22933 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.062H-atom parameters constrained
wR(F2) = 0.194 w = 1/[σ2(Fo2) + (0.1203P)2 + 0.8318P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
13974 reflectionsΔρmax = 0.55 e Å3
1557 parametersΔρmin = 0.35 e Å3
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. Refined as a 2-component inversion twin.

All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
S3A0.5579 (2)0.3896 (2)0.42613 (19)0.0592 (6)0.732 (2)
S11A0.63769 (16)0.19007 (15)0.30708 (10)0.0545 (4)0.762 (2)
S5A0.66414 (15)0.43149 (14)0.25647 (10)0.0554 (4)0.742 (2)
S1A0.0191 (2)0.6152 (2)0.19317 (6)0.0520 (4)0.866 (3)
S4A0.9094 (2)0.32919 (19)0.4230 (2)0.0953 (12)0.732 (2)
S12A0.35580 (19)0.29506 (14)0.20799 (14)0.0675 (5)0.762 (2)
S6A1.02244 (19)0.35484 (16)0.2448 (2)0.0710 (6)0.742 (2)
S20.05758 (9)0.67363 (8)0.37701 (4)0.0721 (3)
C45B0.8723 (19)0.9716 (15)0.0519 (15)0.082 (5)0.402 (2)
H45B0.84150.94590.02570.098*0.402 (2)
S10A0.8594 (5)0.9755 (4)0.0427 (4)0.1023 (13)0.598 (2)
S8A0.1385 (2)0.39477 (17)0.0800 (2)0.0692 (6)0.687 (2)
S7A0.22039 (19)0.48260 (18)0.08773 (14)0.0612 (6)0.687 (2)
C140.3578 (4)0.6696 (3)0.4113 (2)0.0843 (12)
H140.28310.70540.41080.101*
C150.3945 (3)0.5713 (3)0.41729 (17)0.0667 (9)
H150.34130.54290.42090.080*
C16A0.4984 (5)0.5124 (4)0.4184 (3)0.0617 (13)0.732 (2)
C18A0.6868 (4)0.4016 (4)0.42274 (19)0.0564 (11)0.732 (2)
C19A0.7834 (5)0.3170 (5)0.4247 (3)0.0620 (14)0.732 (2)
C220.9707 (4)0.2131 (4)0.4249 (2)0.1080 (16)
H221.04680.18410.42470.130*
C130.4345 (5)0.7147 (3)0.40597 (19)0.0882 (13)
H130.41360.78130.40170.106*
C23B1.015 (2)0.3365 (15)0.247 (3)0.079 (6)0.258 (2)
H23B1.05800.37520.24270.095*0.258 (2)
S4B0.5462 (16)0.6642 (10)0.4063 (10)0.079 (3)0.268 (2)
C17A0.5776 (5)0.5547 (4)0.4142 (2)0.0569 (12)0.732 (2)
C210.9053 (4)0.1603 (4)0.4268 (2)0.0929 (13)
H210.93230.09330.42980.112*
C15B0.789 (6)0.214 (3)0.437 (2)0.077 (7)0.268 (2)
H15B0.74770.17940.45570.092*0.268 (2)
C580.8576 (4)0.0813 (3)0.2647 (2)0.0845 (12)
H580.92450.12400.27460.101*
C590.8085 (3)0.0102 (3)0.29224 (19)0.0691 (9)
H590.84420.02610.32040.083*
C60A0.7141 (5)0.0749 (4)0.2802 (3)0.0571 (12)0.762 (2)
C62A0.5409 (4)0.1988 (3)0.25950 (19)0.0497 (9)0.762 (2)
C63A0.4475 (5)0.2876 (5)0.2572 (3)0.0567 (15)0.762 (2)
C660.2837 (3)0.4077 (3)0.2283 (2)0.0814 (11)
H660.22050.44440.21200.098*
C570.8080 (4)0.1083 (3)0.2233 (2)0.0850 (12)
H570.83850.16850.20410.102*
C61A0.6613 (4)0.0494 (3)0.2385 (2)0.0508 (10)0.762 (2)
N6A0.5615 (6)0.1230 (5)0.2269 (5)0.0581 (15)0.762 (2)
C640.4174 (3)0.3797 (3)0.28997 (17)0.0641 (9)
H640.45500.39240.31830.077*
C650.3219 (3)0.4439 (3)0.2703 (2)0.0741 (10)
H650.28700.50700.28500.089*
C321.0097 (4)0.1900 (3)0.2561 (2)0.0804 (11)
H321.03440.12300.25880.096*
C310.8983 (3)0.2468 (3)0.25926 (17)0.0661 (9)
H310.83910.22540.26440.079*
C30A0.8921 (5)0.3482 (5)0.2528 (3)0.0539 (14)0.742 (2)
C29A0.7963 (4)0.4369 (3)0.25223 (18)0.0485 (9)0.742 (2)
N3A0.8005 (5)0.5210 (4)0.2483 (4)0.0544 (14)0.742 (2)
C28A0.6960 (5)0.5923 (4)0.2474 (2)0.0510 (11)0.742 (2)
S6B0.6767 (13)0.6948 (8)0.2453 (6)0.079 (3)0.258 (2)
C240.5600 (4)0.7551 (3)0.24544 (19)0.0868 (12)
H240.54200.82160.24300.104*
C331.0797 (4)0.2387 (4)0.2489 (2)0.0893 (13)
H331.15600.20740.24640.107*
C27A0.6100 (4)0.5561 (4)0.2514 (3)0.0560 (12)0.742 (2)
C250.4786 (4)0.7166 (3)0.24937 (19)0.0807 (11)
H250.40480.75650.25010.097*
C260.5090 (3)0.6162 (3)0.25226 (17)0.0711 (10)
H260.45320.59100.25500.085*
C20.2704 (3)0.7211 (3)0.08847 (19)0.0730 (10)
H20.32250.74520.06830.088*
C10.2475 (3)0.7254 (2)0.15166 (15)0.0548 (8)
H10.28470.75070.17410.066*
C60.1670 (3)0.6903 (2)0.17967 (16)0.0584 (8)
N10.1366 (2)0.6898 (2)0.24238 (14)0.0638 (7)
C70.0614 (3)0.6524 (2)0.25533 (16)0.0564 (8)
C80.0149 (3)0.6386 (2)0.31627 (14)0.0562 (8)
C110.0285 (3)0.6346 (3)0.42696 (16)0.0688 (10)
H110.03410.63880.46870.083*
C30.2154 (3)0.6806 (3)0.05525 (17)0.0669 (9)
H30.23280.67660.01340.080*
C50.1130 (3)0.6518 (2)0.14569 (16)0.0564 (8)
C100.0881 (3)0.5966 (3)0.39923 (17)0.0675 (9)
H100.13950.57220.41990.081*
C90.0642 (3)0.5981 (3)0.33622 (16)0.0624 (9)
H90.09780.57450.31050.075*
C40.1368 (3)0.6472 (3)0.08388 (16)0.0633 (9)
H40.09950.62160.06170.076*
C52A0.8384 (8)1.0691 (7)0.0938 (5)0.069 (2)0.598 (2)
C50A0.5847 (7)1.2620 (6)0.0691 (4)0.0558 (18)0.598 (2)
C49A0.6051 (6)1.3211 (5)0.1095 (3)0.0559 (15)0.598 (2)
C480.5419 (3)1.4044 (3)0.11774 (19)0.0760 (10)
H480.55851.44070.14470.091*
C470.4487 (3)1.4510 (3)0.0917 (2)0.0841 (12)
H470.40581.51550.10080.101*
C460.4209 (4)1.4007 (4)0.0525 (2)0.0863 (12)
H460.35971.42860.03280.104*
C45A0.4890 (16)1.3061 (14)0.0440 (12)0.088 (5)0.598 (2)
H45A0.46951.26840.01940.105*0.598 (2)
C530.9352 (4)1.0415 (3)0.1293 (2)0.0842 (11)
H530.94631.07860.15800.101*
C541.0028 (4)0.9494 (4)0.1093 (3)0.1130 (18)
H541.06730.91560.12520.136*
C440.1913 (4)0.2782 (4)0.0813 (2)0.0885 (12)
H440.26680.24480.08100.106*
C41A0.0068 (6)0.3920 (5)0.0814 (3)0.0545 (15)0.687 (2)
C40A0.0847 (4)0.4820 (4)0.0822 (2)0.0502 (10)0.687 (2)
C39A0.1814 (5)0.6399 (5)0.0831 (4)0.0533 (14)0.687 (2)
C34A0.202 (2)0.7473 (16)0.0825 (13)0.072 (4)0.687 (2)
H34A0.14500.77130.08120.087*0.687 (2)
C350.3126 (5)0.8064 (3)0.08420 (19)0.0909 (13)
H350.33090.87290.08140.109*
C42A0.0124 (11)0.2958 (7)0.0837 (10)0.067 (3)0.687 (2)
H42A0.04880.27770.08560.081*0.687 (2)
C430.1190 (4)0.2319 (3)0.0827 (2)0.0919 (13)
H430.13920.16510.08310.110*
C38A0.2703 (5)0.6075 (5)0.0874 (3)0.0586 (13)0.687 (2)
C360.3955 (4)0.7703 (3)0.08974 (19)0.0878 (13)
H360.46910.81170.09270.105*
C370.3680 (4)0.6706 (3)0.09093 (17)0.0837 (12)
H370.42620.64800.09460.100*
S9A0.72798 (19)1.25409 (17)0.13664 (11)0.0609 (5)0.598 (2)
N5A0.6640 (6)1.1679 (6)0.0604 (5)0.0606 (17)0.598 (2)
C51A0.7438 (6)1.1544 (5)0.0921 (3)0.0576 (14)0.598 (2)
C700.6808 (4)0.9657 (3)0.45428 (18)0.0687 (9)
H700.71130.98250.48460.082*
C67B0.2375 (17)1.2665 (13)0.3810 (13)0.086 (6)0.503 (2)
H67B0.21181.23590.35490.103*0.503 (2)
S16B0.1370 (11)0.8940 (9)0.3314 (5)0.0791 (15)0.506 (2)
S14B0.5848 (6)0.9139 (4)0.3692 (4)0.0743 (11)0.503 (2)
S14A0.2420 (4)1.2596 (3)0.3749 (3)0.0733 (11)0.497 (2)
C760.2114 (3)1.4030 (3)0.4383 (2)0.0766 (10)
H760.17371.46630.45230.092*
C690.7382 (4)0.8729 (3)0.4304 (3)0.0946 (14)
H690.80340.83260.44350.114*
C750.3046 (3)1.3447 (3)0.45978 (17)0.0707 (10)
H750.34041.35950.48840.085*
C770.1752 (4)1.3644 (4)0.3953 (2)0.0890 (13)
H770.11201.40090.37910.107*
S16A0.2924 (9)0.9561 (8)0.1048 (5)0.0692 (12)0.494 (2)
C78A0.128 (4)0.905 (3)0.333 (2)0.069 (5)0.494 (2)
H78A0.08300.88610.31190.082*0.494 (2)
C870.4223 (3)1.0464 (3)0.07246 (17)0.0712 (10)
H870.46351.07260.04420.085*
C880.3595 (3)0.9996 (3)0.05519 (18)0.0755 (10)
H880.35660.99350.01450.091*
C800.1762 (4)0.9481 (3)0.42691 (19)0.0804 (11)
H800.17070.95420.46850.096*
C790.1197 (4)0.9024 (3)0.4024 (2)0.0826 (11)
H790.07850.87090.42620.099*
C810.2421 (4)0.9849 (3)0.3866 (2)0.0868 (12)
H810.27861.01610.40530.104*
C860.4222 (4)1.0531 (3)0.1327 (2)0.0818 (11)
H860.46041.08170.15200.098*
C83A0.2067 (10)0.9394 (9)0.3050 (5)0.060 (2)0.494 (2)
C82A0.2614 (7)0.9848 (6)0.3342 (4)0.0612 (19)0.494 (2)
C72A0.5426 (7)1.0072 (6)0.4010 (4)0.0552 (18)0.497 (2)
C680.6951 (4)0.8437 (3)0.3872 (2)0.0948 (14)
H680.72480.78300.36880.114*
C71B0.3651 (7)1.2603 (6)0.4463 (4)0.0511 (17)0.503 (2)
C71A0.6008 (8)1.0254 (6)0.4422 (4)0.0613 (19)0.497 (2)
C72B0.3351 (7)1.2122 (6)0.4032 (4)0.0526 (18)0.503 (2)
C74B0.5805 (8)1.0026 (7)0.4214 (4)0.055 (2)0.503 (2)
C74A0.3377 (8)1.2461 (7)0.4246 (4)0.057 (2)0.497 (2)
C67A0.601 (2)0.9173 (14)0.3749 (13)0.070 (4)0.497 (2)
H67A0.57120.90390.34300.084*0.497 (2)
C78B0.291 (3)0.968 (3)0.1047 (19)0.072 (5)0.506 (2)
H78B0.24170.94020.09670.086*0.506 (2)
C73B0.4892 (6)1.0919 (5)0.4236 (3)0.0477 (13)0.503 (2)
C73A0.4269 (7)1.1562 (6)0.4243 (3)0.0571 (15)0.497 (2)
C85B0.2265 (9)0.9584 (8)0.3225 (5)0.060 (2)0.506 (2)
S9B0.7696 (3)1.2098 (3)0.13805 (17)0.0694 (9)0.402 (2)
S10B0.4940 (5)1.2937 (5)0.0365 (4)0.0764 (14)0.402 (2)
C50B0.8110 (10)1.0634 (9)0.0695 (5)0.062 (3)0.402 (2)
C49B0.8568 (11)1.0927 (9)0.1124 (7)0.069 (3)0.402 (2)
C52B0.5859 (11)1.2959 (10)0.0862 (6)0.060 (3)0.402 (2)
C550.9711 (5)0.9100 (4)0.0655 (3)0.1219 (19)
H551.01260.84830.04980.146*
S8B0.1910 (13)0.7359 (11)0.0795 (8)0.085 (3)0.313 (2)
S7B0.1805 (4)0.4464 (4)0.0842 (3)0.0668 (13)0.313 (2)
C37B0.001 (3)0.276 (2)0.082 (2)0.066 (4)0.313 (2)
H37B0.04410.24040.08300.080*0.313 (2)
N4A0.0764 (6)0.5662 (5)0.0804 (5)0.0561 (15)0.687 (2)
C41B0.2326 (17)0.6402 (15)0.0843 (9)0.069 (4)0.313 (2)
C34B0.1340 (19)0.3749 (13)0.077 (2)0.076 (6)0.313 (2)
H34B0.17950.41100.06920.092*0.313 (2)
N4B0.0411 (14)0.5336 (13)0.0819 (11)0.062 (3)0.313 (2)
C38B0.0362 (12)0.3690 (12)0.0813 (7)0.062 (3)0.313 (2)
C40B0.1441 (11)0.5484 (10)0.0835 (5)0.057 (2)0.313 (2)
S13A0.5255 (3)1.1440 (2)0.47092 (15)0.0615 (7)0.497 (2)
S13B0.4850 (2)1.1839 (2)0.47136 (14)0.0543 (6)0.503 (2)
N7B0.4066 (9)1.1135 (8)0.3919 (7)0.053 (2)0.503 (2)
N7A0.4449 (9)1.0861 (9)0.3912 (8)0.062 (2)0.497 (2)
S15A0.3438 (2)1.0288 (2)0.28136 (13)0.0607 (6)0.494 (2)
S15B0.3678 (2)1.03475 (19)0.25317 (12)0.0564 (6)0.506 (2)
C85A0.3377 (11)0.9979 (10)0.1632 (5)0.060 (3)0.494 (2)
C84B0.2712 (6)0.9763 (5)0.2635 (4)0.0579 (16)0.506 (2)
C84A0.2983 (7)0.9826 (5)0.2241 (5)0.0587 (16)0.494 (2)
N8A0.2330 (10)0.9385 (9)0.2411 (4)0.066 (2)0.494 (2)
N8B0.2453 (10)0.9516 (8)0.2146 (4)0.061 (2)0.506 (2)
C82B0.3738 (7)1.0278 (6)0.1748 (4)0.0558 (17)0.506 (2)
C83B0.3036 (11)0.9811 (11)0.1625 (5)0.059 (2)0.506 (2)
C39B0.0240 (11)0.4296 (10)0.0814 (7)0.052 (3)0.313 (2)
S11B0.5966 (5)0.2236 (5)0.3057 (3)0.0521 (13)0.238 (2)
C62B0.6045 (13)0.1312 (11)0.2555 (6)0.048 (2)0.238 (2)
C56B0.347 (3)0.3101 (17)0.218 (2)0.079 (7)0.238 (2)
H56B0.31810.27640.19620.095*0.238 (2)
N6B0.526 (2)0.1509 (19)0.2250 (15)0.061 (4)0.238 (2)
C63B0.7052 (15)0.0428 (15)0.2604 (10)0.063 (4)0.238 (2)
S12B0.6978 (12)0.0464 (9)0.2031 (7)0.071 (2)0.238 (2)
C60B0.4768 (13)0.2954 (11)0.2777 (8)0.052 (3)0.238 (2)
C61B0.4471 (17)0.2565 (14)0.2365 (9)0.056 (3)0.238 (2)
C56A0.7089 (13)0.0392 (10)0.2122 (8)0.073 (3)0.762 (2)
H57A0.67220.05470.18440.087*0.762 (2)
S5B0.7046 (4)0.3946 (4)0.2596 (3)0.0570 (12)0.258 (2)
S3B0.5935 (6)0.3602 (6)0.4249 (5)0.0598 (16)0.268 (2)
S1B0.0011 (14)0.6083 (13)0.2127 (5)0.067 (3)0.134 (3)
C51B0.6809 (9)1.2080 (8)0.0880 (4)0.0587 (19)0.402 (2)
N5B0.7075 (10)1.1327 (10)0.0560 (7)0.067 (3)0.402 (2)
C20A0.7954 (19)0.2138 (11)0.4241 (8)0.070 (3)0.732 (2)
H20A0.73970.18990.42220.084*0.732 (2)
C17B0.7920 (12)0.3619 (11)0.4235 (9)0.062 (3)0.268 (2)
C19B0.5158 (11)0.5539 (11)0.4158 (8)0.065 (3)0.268 (2)
N2A0.6862 (5)0.4879 (5)0.4178 (5)0.0608 (14)0.732 (2)
C12A0.553 (2)0.6508 (14)0.4074 (12)0.073 (4)0.732 (2)
H12A0.60790.67680.40370.088*0.732 (2)
C18B0.6145 (10)0.4717 (8)0.4211 (5)0.056 (2)0.268 (2)
C12B0.9093 (17)0.3099 (14)0.4138 (18)0.072 (5)0.268 (2)
H12B0.95150.34610.39750.087*0.268 (2)
C16B0.7345 (13)0.2955 (11)0.4255 (6)0.057 (3)0.268 (2)
N2B0.7220 (13)0.4608 (14)0.4174 (17)0.069 (4)0.268 (2)
C29B0.7326 (10)0.5023 (9)0.2514 (6)0.053 (2)0.258 (2)
C27B0.8504 (12)0.3254 (12)0.2541 (7)0.050 (3)0.258 (2)
C28B0.9049 (13)0.3894 (12)0.2492 (9)0.054 (3)0.258 (2)
N3B0.8393 (12)0.4924 (15)0.2450 (14)0.056 (4)0.258 (2)
C30B0.6409 (15)0.5892 (12)0.2509 (8)0.057 (3)0.258 (2)
C23A0.6719 (16)0.6924 (11)0.2451 (7)0.075 (4)0.742 (2)
H23A0.72800.71710.24340.090*0.742 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S3A0.0602 (15)0.0611 (16)0.0643 (9)0.0313 (11)0.0097 (13)0.0015 (12)
S11A0.0542 (11)0.0577 (12)0.0580 (7)0.0243 (8)0.0161 (9)0.0020 (8)
S5A0.0495 (10)0.0580 (12)0.0667 (8)0.0271 (8)0.0142 (8)0.0017 (9)
S1A0.0538 (9)0.0592 (9)0.0517 (6)0.0288 (6)0.0127 (6)0.0020 (7)
S4A0.0696 (11)0.1038 (14)0.122 (3)0.0387 (11)0.0264 (14)0.0041 (16)
S12A0.0577 (9)0.0766 (10)0.0729 (12)0.0253 (8)0.0221 (8)0.0025 (9)
S6A0.0510 (8)0.0772 (11)0.0904 (12)0.0289 (8)0.0152 (9)0.0060 (11)
S20.0829 (7)0.0806 (7)0.0667 (5)0.0404 (5)0.0237 (5)0.0036 (5)
C45B0.072 (9)0.063 (8)0.108 (13)0.033 (6)0.013 (7)0.010 (8)
S10A0.103 (3)0.0707 (19)0.123 (3)0.0208 (17)0.012 (2)0.0115 (17)
S8A0.0547 (10)0.0739 (12)0.0772 (14)0.0196 (9)0.0132 (9)0.0022 (12)
S7A0.0545 (13)0.0680 (15)0.0693 (10)0.0294 (10)0.0151 (11)0.0013 (11)
C140.084 (3)0.074 (3)0.088 (3)0.015 (2)0.027 (2)0.002 (2)
C150.068 (2)0.061 (2)0.072 (2)0.0234 (18)0.0130 (18)0.0006 (18)
C16A0.079 (3)0.060 (3)0.056 (3)0.034 (3)0.014 (3)0.002 (3)
C18A0.064 (3)0.068 (3)0.047 (2)0.035 (2)0.008 (2)0.001 (2)
C19A0.060 (3)0.081 (4)0.054 (3)0.033 (3)0.012 (3)0.001 (3)
C220.069 (3)0.133 (4)0.109 (4)0.025 (3)0.010 (3)0.012 (3)
C130.124 (4)0.067 (3)0.078 (3)0.034 (3)0.031 (3)0.002 (2)
C23B0.058 (7)0.078 (7)0.109 (15)0.039 (6)0.002 (11)0.010 (12)
S4B0.105 (5)0.056 (3)0.079 (6)0.033 (3)0.014 (5)0.000 (3)
C17A0.083 (3)0.057 (3)0.043 (2)0.037 (3)0.011 (3)0.003 (2)
C210.084 (3)0.088 (3)0.090 (3)0.016 (2)0.004 (2)0.010 (2)
C15B0.073 (7)0.082 (9)0.061 (17)0.020 (7)0.001 (12)0.029 (11)
C580.072 (3)0.064 (2)0.111 (3)0.015 (2)0.020 (2)0.012 (2)
C590.067 (2)0.053 (2)0.087 (3)0.0207 (18)0.0137 (19)0.0028 (18)
C60A0.063 (3)0.050 (3)0.066 (3)0.028 (2)0.013 (2)0.001 (2)
C62A0.048 (2)0.055 (3)0.053 (2)0.025 (2)0.0106 (18)0.0052 (19)
C63A0.041 (3)0.074 (4)0.059 (5)0.025 (3)0.012 (3)0.012 (3)
C660.056 (2)0.090 (3)0.096 (3)0.022 (2)0.024 (2)0.022 (2)
C570.087 (3)0.062 (2)0.099 (3)0.025 (2)0.000 (2)0.005 (2)
C61A0.053 (3)0.043 (2)0.059 (3)0.024 (2)0.001 (2)0.003 (2)
N6A0.054 (4)0.072 (4)0.058 (3)0.034 (3)0.011 (3)0.000 (3)
C640.0477 (18)0.074 (2)0.070 (2)0.0216 (17)0.0088 (16)0.0011 (18)
C650.058 (2)0.064 (2)0.093 (3)0.0146 (18)0.0064 (19)0.003 (2)
C320.077 (3)0.064 (2)0.096 (3)0.015 (2)0.027 (2)0.009 (2)
C310.054 (2)0.069 (2)0.076 (2)0.0202 (18)0.0181 (17)0.0120 (19)
C30A0.048 (3)0.067 (3)0.054 (3)0.026 (3)0.018 (3)0.003 (3)
C29A0.048 (2)0.060 (3)0.046 (2)0.028 (2)0.0129 (18)0.0030 (19)
N3A0.051 (3)0.068 (4)0.051 (3)0.029 (3)0.010 (3)0.001 (3)
C28A0.066 (3)0.052 (3)0.042 (2)0.027 (2)0.014 (3)0.0024 (19)
S6B0.094 (4)0.048 (3)0.092 (7)0.022 (3)0.008 (5)0.017 (4)
C240.119 (4)0.064 (2)0.076 (3)0.024 (2)0.031 (3)0.002 (2)
C330.056 (2)0.107 (3)0.093 (3)0.013 (2)0.019 (2)0.001 (3)
C27A0.059 (3)0.064 (3)0.051 (3)0.028 (2)0.011 (2)0.002 (2)
C250.074 (2)0.073 (3)0.080 (3)0.003 (2)0.025 (2)0.005 (2)
C260.070 (2)0.071 (2)0.069 (2)0.0184 (19)0.0176 (19)0.0066 (19)
C20.069 (2)0.066 (2)0.090 (3)0.035 (2)0.004 (2)0.001 (2)
C10.0516 (18)0.0537 (19)0.071 (2)0.0318 (16)0.0126 (15)0.0037 (15)
C60.0567 (19)0.0516 (19)0.0654 (19)0.0175 (16)0.0110 (15)0.0009 (15)
N10.0649 (18)0.0581 (18)0.0737 (18)0.0239 (15)0.0207 (14)0.0037 (14)
C70.0534 (18)0.0436 (18)0.074 (2)0.0145 (15)0.0206 (16)0.0014 (15)
C80.0582 (19)0.0456 (18)0.0561 (17)0.0067 (15)0.0136 (15)0.0006 (14)
C110.079 (2)0.071 (2)0.0546 (19)0.022 (2)0.0157 (18)0.0022 (17)
C30.074 (2)0.066 (2)0.061 (2)0.0261 (19)0.0076 (17)0.0007 (17)
C50.0540 (19)0.0462 (18)0.071 (2)0.0179 (15)0.0157 (16)0.0032 (15)
C100.062 (2)0.068 (2)0.070 (2)0.0235 (19)0.0053 (17)0.0012 (18)
C90.059 (2)0.060 (2)0.068 (2)0.0176 (17)0.0184 (16)0.0081 (17)
C40.065 (2)0.063 (2)0.068 (2)0.0274 (18)0.0161 (17)0.0024 (17)
C52A0.058 (5)0.061 (4)0.085 (9)0.023 (4)0.005 (4)0.011 (4)
C50A0.047 (3)0.082 (5)0.045 (4)0.031 (3)0.007 (3)0.003 (3)
C49A0.057 (4)0.069 (4)0.052 (4)0.034 (3)0.011 (3)0.003 (3)
C480.065 (2)0.089 (3)0.079 (3)0.034 (2)0.016 (2)0.010 (2)
C470.068 (3)0.073 (3)0.102 (3)0.018 (2)0.008 (2)0.009 (2)
C460.062 (2)0.112 (3)0.082 (3)0.026 (2)0.020 (2)0.015 (2)
C45A0.083 (8)0.115 (8)0.067 (8)0.029 (6)0.028 (6)0.013 (7)
C530.083 (3)0.080 (3)0.097 (3)0.038 (2)0.021 (2)0.018 (2)
C540.060 (3)0.106 (4)0.164 (5)0.025 (3)0.023 (3)0.058 (4)
C440.066 (2)0.097 (3)0.086 (3)0.011 (2)0.009 (2)0.001 (2)
C41A0.055 (3)0.060 (4)0.053 (3)0.026 (3)0.009 (3)0.003 (4)
C40A0.051 (3)0.059 (3)0.044 (2)0.022 (3)0.011 (2)0.001 (2)
C39A0.070 (4)0.052 (3)0.043 (3)0.024 (3)0.018 (4)0.001 (2)
C34A0.103 (7)0.039 (5)0.079 (8)0.029 (5)0.016 (7)0.009 (5)
C350.120 (4)0.068 (3)0.073 (3)0.012 (3)0.035 (3)0.003 (2)
C42A0.063 (4)0.048 (5)0.086 (5)0.018 (4)0.009 (4)0.004 (6)
C430.104 (3)0.059 (2)0.095 (3)0.011 (2)0.009 (3)0.001 (2)
C38A0.059 (3)0.068 (3)0.053 (3)0.023 (3)0.016 (3)0.003 (3)
C360.077 (3)0.083 (3)0.078 (3)0.008 (2)0.028 (2)0.010 (2)
C370.090 (3)0.087 (3)0.063 (2)0.013 (2)0.023 (2)0.010 (2)
S9A0.0578 (13)0.0644 (14)0.0680 (10)0.0269 (10)0.0202 (10)0.0020 (11)
N5A0.064 (5)0.066 (5)0.059 (4)0.030 (3)0.013 (4)0.005 (4)
C51A0.060 (3)0.062 (4)0.057 (3)0.031 (3)0.006 (3)0.013 (3)
C700.082 (3)0.057 (2)0.072 (2)0.028 (2)0.021 (2)0.0058 (18)
C67B0.079 (10)0.109 (9)0.073 (10)0.028 (7)0.035 (8)0.009 (8)
S16B0.080 (4)0.075 (3)0.095 (2)0.043 (3)0.018 (2)0.005 (2)
S14B0.095 (2)0.0579 (16)0.074 (2)0.0324 (15)0.0114 (17)0.0072 (14)
S14A0.062 (2)0.0821 (19)0.083 (3)0.0321 (16)0.0205 (17)0.0091 (18)
C760.064 (2)0.065 (2)0.089 (3)0.0169 (19)0.002 (2)0.008 (2)
C690.066 (3)0.077 (3)0.132 (4)0.017 (2)0.019 (3)0.022 (3)
C750.064 (2)0.086 (3)0.062 (2)0.029 (2)0.0048 (17)0.0056 (19)
C770.061 (2)0.106 (3)0.097 (3)0.027 (2)0.019 (2)0.031 (3)
S16A0.065 (3)0.073 (2)0.0736 (19)0.023 (2)0.0235 (19)0.0073 (19)
C78A0.051 (8)0.061 (11)0.104 (7)0.030 (7)0.014 (7)0.005 (8)
C870.071 (2)0.069 (2)0.069 (2)0.022 (2)0.0057 (19)0.0020 (18)
C880.073 (2)0.081 (3)0.068 (2)0.016 (2)0.0221 (19)0.009 (2)
C800.094 (3)0.083 (3)0.072 (2)0.041 (2)0.014 (2)0.009 (2)
C790.077 (3)0.071 (3)0.106 (3)0.038 (2)0.010 (2)0.014 (2)
C810.081 (3)0.080 (3)0.107 (3)0.039 (2)0.015 (3)0.019 (3)
C860.081 (3)0.071 (3)0.081 (3)0.005 (2)0.025 (2)0.018 (2)
C83A0.043 (5)0.050 (5)0.092 (5)0.018 (3)0.023 (4)0.006 (5)
C82A0.052 (5)0.054 (5)0.085 (4)0.023 (3)0.025 (4)0.005 (4)
C72A0.064 (5)0.059 (4)0.054 (5)0.039 (3)0.003 (3)0.002 (3)
C680.107 (4)0.061 (3)0.101 (3)0.027 (2)0.022 (3)0.013 (2)
C71B0.057 (4)0.060 (4)0.045 (5)0.030 (3)0.013 (3)0.002 (3)
C71A0.076 (5)0.065 (5)0.057 (5)0.040 (4)0.014 (4)0.001 (3)
C72B0.056 (4)0.069 (5)0.046 (5)0.036 (3)0.014 (3)0.010 (3)
C74B0.058 (5)0.056 (4)0.057 (7)0.026 (4)0.008 (4)0.001 (4)
C74A0.055 (5)0.071 (5)0.047 (7)0.027 (4)0.007 (4)0.010 (4)
C67A0.096 (8)0.082 (7)0.050 (7)0.053 (5)0.011 (6)0.007 (5)
C78B0.069 (11)0.079 (13)0.076 (7)0.027 (9)0.032 (8)0.012 (9)
C73B0.059 (4)0.044 (3)0.048 (3)0.027 (3)0.010 (3)0.005 (3)
C73A0.059 (4)0.070 (4)0.051 (4)0.035 (3)0.008 (3)0.010 (3)
C85B0.047 (6)0.056 (7)0.082 (5)0.022 (4)0.024 (4)0.017 (5)
S9B0.066 (2)0.081 (2)0.0723 (16)0.0358 (18)0.0197 (16)0.0007 (19)
S10B0.059 (2)0.098 (3)0.073 (3)0.026 (2)0.0177 (19)0.003 (2)
C50B0.061 (6)0.059 (5)0.066 (7)0.026 (4)0.001 (4)0.005 (5)
C49B0.057 (5)0.083 (7)0.078 (8)0.038 (5)0.011 (5)0.011 (5)
C52B0.048 (5)0.080 (7)0.057 (10)0.031 (5)0.009 (5)0.014 (5)
C550.085 (3)0.074 (3)0.182 (6)0.015 (3)0.015 (3)0.011 (3)
S8B0.097 (4)0.072 (6)0.083 (5)0.018 (4)0.031 (4)0.007 (4)
S7B0.064 (3)0.075 (4)0.074 (2)0.039 (2)0.014 (3)0.003 (3)
C37B0.086 (7)0.058 (7)0.075 (9)0.052 (6)0.006 (8)0.008 (9)
N4A0.054 (4)0.060 (4)0.058 (3)0.024 (3)0.011 (3)0.001 (4)
C41B0.082 (7)0.063 (5)0.051 (7)0.009 (6)0.025 (10)0.005 (7)
C34B0.060 (7)0.084 (7)0.089 (12)0.033 (6)0.002 (9)0.022 (10)
N4B0.066 (7)0.068 (7)0.057 (6)0.030 (5)0.012 (8)0.001 (8)
C38B0.069 (6)0.074 (6)0.056 (6)0.040 (5)0.013 (6)0.001 (6)
C40B0.065 (5)0.071 (6)0.042 (5)0.032 (5)0.012 (5)0.003 (5)
S13A0.071 (2)0.0656 (19)0.0581 (11)0.0339 (14)0.0170 (14)0.0034 (14)
S13B0.0603 (16)0.0517 (16)0.0571 (11)0.0236 (12)0.0176 (12)0.0015 (12)
N7B0.058 (6)0.064 (5)0.054 (4)0.038 (4)0.013 (5)0.000 (4)
N7A0.058 (6)0.080 (6)0.056 (4)0.034 (4)0.010 (5)0.001 (5)
S15A0.0642 (14)0.0635 (13)0.0650 (15)0.0324 (11)0.0179 (13)0.0007 (13)
S15B0.0566 (13)0.0558 (11)0.0617 (14)0.0232 (9)0.0156 (12)0.0011 (12)
C85A0.061 (9)0.047 (7)0.061 (4)0.000 (4)0.024 (4)0.009 (4)
C84B0.050 (4)0.049 (4)0.078 (4)0.016 (3)0.024 (4)0.001 (4)
C84A0.058 (4)0.036 (4)0.078 (4)0.006 (3)0.026 (4)0.005 (4)
N8A0.065 (5)0.061 (5)0.077 (5)0.023 (4)0.028 (5)0.002 (5)
N8B0.063 (4)0.048 (4)0.076 (5)0.017 (3)0.028 (5)0.004 (5)
C82B0.050 (4)0.048 (4)0.067 (4)0.007 (3)0.023 (3)0.012 (3)
C83B0.055 (7)0.045 (5)0.073 (4)0.003 (4)0.027 (4)0.008 (3)
C39B0.060 (5)0.062 (6)0.048 (6)0.038 (4)0.008 (5)0.002 (7)
S11B0.053 (3)0.055 (4)0.055 (2)0.025 (2)0.015 (3)0.002 (2)
C62B0.059 (6)0.051 (6)0.045 (6)0.036 (5)0.004 (5)0.009 (5)
C56B0.077 (12)0.090 (9)0.079 (14)0.029 (8)0.032 (10)0.026 (10)
N6B0.064 (11)0.074 (9)0.056 (8)0.037 (6)0.008 (8)0.004 (8)
C63B0.065 (8)0.050 (7)0.074 (12)0.027 (6)0.001 (7)0.002 (6)
S12B0.084 (4)0.058 (3)0.075 (4)0.032 (3)0.006 (3)0.013 (3)
C60B0.039 (7)0.066 (6)0.056 (9)0.025 (5)0.009 (6)0.009 (6)
C61B0.052 (7)0.078 (8)0.052 (9)0.039 (6)0.008 (6)0.011 (6)
C56A0.085 (5)0.072 (5)0.073 (6)0.036 (4)0.022 (4)0.012 (4)
S5B0.049 (3)0.058 (3)0.071 (2)0.025 (2)0.015 (2)0.001 (2)
S3B0.058 (4)0.062 (4)0.068 (3)0.031 (3)0.012 (4)0.000 (3)
S1B0.051 (6)0.047 (5)0.112 (7)0.022 (4)0.029 (6)0.006 (8)
C51B0.057 (5)0.080 (5)0.045 (4)0.035 (4)0.005 (4)0.008 (4)
N5B0.065 (7)0.085 (7)0.051 (5)0.027 (4)0.010 (5)0.003 (5)
C20A0.060 (4)0.078 (4)0.059 (7)0.011 (3)0.006 (5)0.003 (4)
C17B0.055 (5)0.083 (7)0.063 (7)0.043 (5)0.006 (6)0.007 (9)
C19B0.073 (6)0.064 (6)0.056 (8)0.022 (6)0.010 (8)0.004 (8)
N2A0.063 (3)0.075 (4)0.055 (3)0.036 (3)0.009 (4)0.007 (3)
C12A0.097 (6)0.073 (6)0.068 (7)0.045 (6)0.031 (6)0.005 (7)
C18B0.062 (5)0.069 (6)0.048 (6)0.033 (5)0.011 (5)0.009 (6)
C12B0.055 (7)0.109 (8)0.056 (9)0.044 (6)0.019 (8)0.017 (10)
C16B0.064 (6)0.068 (6)0.052 (7)0.038 (5)0.010 (6)0.005 (6)
N2B0.064 (7)0.075 (7)0.076 (9)0.035 (6)0.003 (10)0.011 (9)
C29B0.051 (5)0.062 (5)0.050 (6)0.025 (5)0.010 (5)0.001 (6)
C27B0.049 (6)0.067 (6)0.045 (6)0.027 (5)0.021 (6)0.002 (6)
C28B0.056 (6)0.061 (6)0.055 (7)0.028 (5)0.019 (6)0.013 (8)
N3B0.052 (7)0.066 (7)0.058 (7)0.029 (5)0.006 (9)0.008 (9)
C30B0.060 (7)0.058 (6)0.058 (8)0.025 (5)0.017 (9)0.004 (7)
C23A0.097 (6)0.076 (6)0.067 (7)0.042 (5)0.036 (6)0.027 (6)
Geometric parameters (Å, º) top
S3A—C16A1.716 (6)C41A—C40A1.433 (8)
S3A—C18A1.753 (5)C40A—N4A1.293 (10)
S11A—C60A1.717 (5)C39A—C38A1.405 (9)
S11A—C62A1.752 (4)C39A—N4A1.406 (9)
S5A—C27A1.731 (6)C39A—C34A1.52 (2)
S5A—C29A1.751 (4)C34A—C351.39 (2)
S1A—C51.720 (4)C35—C361.364 (7)
S1A—C71.762 (4)C35—S8B1.545 (17)
S4A—C221.618 (7)C42A—C431.370 (14)
S4A—C19A1.722 (7)C43—C37B1.44 (3)
S12A—C661.638 (5)C38A—C371.274 (7)
S12A—C63A1.731 (6)C36—C371.391 (6)
S6A—C331.617 (6)C37—C41B1.65 (2)
S6A—C30A1.728 (7)S9A—C51A1.757 (7)
S2—C111.696 (4)N5A—C51A1.309 (11)
S2—C81.723 (3)C70—C71A1.162 (9)
C45B—C50B1.346 (17)C70—C691.392 (6)
C45B—C551.358 (16)C70—C74B1.524 (10)
S10A—C551.583 (8)C67B—C72B1.396 (17)
S10A—C52A1.760 (10)C67B—C771.407 (17)
S8A—C441.614 (6)S16B—C791.576 (14)
S8A—C41A1.738 (8)S16B—C85B1.750 (18)
S7A—C38A1.728 (7)S14B—C681.546 (8)
S7A—C40A1.761 (6)S14B—C74B1.785 (10)
C14—C151.370 (5)S14A—C771.532 (8)
C14—C131.386 (6)S14A—C74A1.763 (12)
C15—C16A1.326 (7)C76—C751.361 (5)
C15—C19B1.510 (14)C76—C771.372 (6)
C16A—C17A1.386 (8)C69—C681.356 (7)
C18A—N2A1.280 (8)C75—C71B1.236 (8)
C18A—C19A1.426 (8)C75—C74A1.579 (11)
C19A—C20A1.484 (17)S16A—C881.570 (12)
C22—C211.353 (7)S16A—C85A1.748 (19)
C22—C12B1.402 (17)C78A—C83A1.36 (5)
C13—S4B1.38 (2)C78A—C791.55 (4)
C13—C12A1.50 (2)C87—C861.359 (5)
C23B—C28B1.367 (18)C87—C881.364 (5)
C23B—C331.392 (18)C88—C78B1.48 (4)
S4B—C19B1.819 (17)C80—C791.359 (6)
C17A—C12A1.350 (18)C80—C811.382 (6)
C17A—N2A1.421 (8)C81—C82A1.162 (9)
C21—C20A1.38 (2)C81—C85B1.573 (11)
C21—C15B1.42 (7)C86—C82B1.176 (9)
C15B—C16B1.20 (6)C86—C85A1.654 (13)
C58—C571.367 (6)C83A—C82A1.396 (11)
C58—C591.399 (6)C83A—N8A1.420 (15)
C59—C60A1.320 (6)C82A—S15A1.742 (9)
C59—C63B1.543 (16)C72A—C67A1.377 (16)
C60A—C61A1.390 (7)C72A—C71A1.383 (10)
C62A—N6A1.292 (9)C72A—N7A1.425 (11)
C62A—C63A1.441 (8)C68—C67A1.376 (16)
C63A—C641.476 (8)C71B—C72B1.414 (9)
C66—C651.352 (6)C71B—S13B1.731 (8)
C66—C56B1.391 (19)C71A—S13A1.770 (9)
C57—C56A1.382 (13)C72B—N7B1.431 (13)
C57—S12B1.529 (14)C74B—C73B1.422 (12)
C61A—C56A1.351 (13)C74A—C73A1.417 (13)
C61A—N6A1.419 (7)C78B—C83B1.36 (5)
C64—C60B1.226 (14)C73B—N7B1.324 (13)
C64—C651.391 (5)C73B—S13B1.758 (7)
C32—C331.349 (6)C73A—N7A1.239 (16)
C32—C311.386 (5)C73A—S13A1.745 (8)
C31—C27B1.117 (16)C85B—C84B1.413 (14)
C31—C30A1.481 (7)S9B—C51B1.751 (12)
C30A—C29A1.452 (8)S9B—C49B1.760 (12)
C29A—N3A1.270 (8)S10B—C52B1.778 (13)
N3A—C28A1.395 (8)C50B—C49B1.376 (13)
C28A—C23A1.404 (16)C50B—N5B1.441 (16)
C28A—C27A1.405 (7)C52B—C51B1.442 (18)
S6B—C241.464 (16)S8B—C41B1.69 (3)
S6B—C30B1.79 (3)S7B—C40B1.747 (15)
C24—C251.374 (6)S7B—C38B1.812 (16)
C24—C23A1.421 (18)C37B—C38B1.29 (3)
C27A—C261.296 (6)C41B—C40B1.43 (2)
C25—C261.398 (5)C34B—C39B1.363 (18)
C26—C30B1.622 (19)N4B—C40B1.28 (2)
C2—C11.400 (5)N4B—C39B1.47 (2)
C2—C31.404 (5)C38B—C39B1.398 (16)
C1—C61.393 (4)S15A—C84A1.764 (10)
C6—C51.386 (5)S15B—C82B1.754 (8)
C6—N11.399 (4)S15B—C84B1.762 (9)
N1—C71.288 (4)C85A—C84A1.420 (15)
C7—C81.442 (5)C84B—N8B1.305 (13)
C7—S1B1.649 (11)C84A—N8A1.261 (15)
C8—C91.386 (5)N8B—C83B1.432 (16)
C11—C101.352 (5)C82B—C83B1.405 (11)
C3—C41.361 (5)S11B—C60B1.740 (15)
C5—C41.370 (5)S11B—C62B1.780 (17)
C5—S1B2.193 (13)C62B—N6B1.26 (3)
C10—C91.398 (5)C62B—C63B1.50 (2)
C52A—C51A1.418 (12)C56B—C61B1.377 (18)
C52A—C531.526 (10)N6B—C61B1.54 (3)
C50A—C45A1.382 (16)C63B—S12B1.93 (2)
C50A—N5A1.405 (11)C60B—C61B1.29 (2)
C50A—C49A1.412 (9)S5B—C29B1.763 (12)
C49A—C481.216 (8)S5B—C27B1.797 (16)
C49A—S9A1.744 (7)S3B—C16B1.746 (17)
C48—C471.373 (5)S3B—C18B1.774 (11)
C48—C52B1.654 (14)C51B—N5B1.265 (18)
C47—C461.354 (6)C17B—C12B1.431 (18)
C46—C45A1.365 (16)C17B—N2B1.434 (17)
C46—S10B1.551 (10)C17B—C16B1.441 (19)
C53—C49B1.142 (13)C19B—C18B1.435 (15)
C53—C541.381 (7)C18B—N2B1.348 (16)
C54—C551.358 (8)C29B—N3B1.337 (15)
C44—C431.357 (6)C29B—C30B1.408 (16)
C44—C34B1.364 (16)C27B—C28B1.37 (2)
C41A—C42A1.404 (11)C28B—N3B1.46 (3)
C16A—S3A—C18A89.0 (3)C76—C75—C74A103.6 (5)
C60A—S11A—C62A89.5 (3)C76—C77—C67B114.9 (10)
C27A—S5A—C29A89.0 (3)C76—C77—S14A118.1 (4)
C5—S1A—C789.10 (18)C88—S16A—C85A92.2 (7)
C22—S4A—C19A90.7 (3)C83A—C78A—C79113 (3)
C66—S12A—C63A90.8 (3)C86—C87—C88117.2 (4)
C33—S6A—C30A91.3 (3)C87—C88—C78B115.9 (18)
C11—S2—C891.97 (17)C87—C88—S16A119.2 (5)
C50B—C45B—C55131.4 (18)C79—C80—C81116.3 (4)
C55—S10A—C52A92.0 (5)C80—C79—C78A116.6 (17)
C44—S8A—C41A90.9 (3)C80—C79—S16B117.7 (6)
C38A—S7A—C40A89.4 (3)C82A—C81—C80133.2 (6)
C15—C14—C13118.5 (4)C80—C81—C85B104.7 (5)
C16A—C15—C14126.5 (4)C82B—C86—C87131.5 (6)
C14—C15—C19B97.6 (6)C87—C86—C85A103.2 (5)
C15—C16A—C17A116.9 (5)C78A—C83A—C82A125 (2)
C15—C16A—S3A132.5 (4)C78A—C83A—N8A121 (2)
C17A—C16A—S3A110.7 (4)C82A—C83A—N8A113.7 (9)
N2A—C18A—C19A124.8 (6)C81—C82A—C83A114.6 (9)
N2A—C18A—S3A116.0 (5)C81—C82A—S15A135.3 (7)
C19A—C18A—S3A119.2 (4)C83A—C82A—S15A110.2 (8)
C18A—C19A—C20A129.3 (10)C67A—C72A—C71A109.7 (11)
C18A—C19A—S4A119.1 (5)C67A—C72A—N7A135.1 (12)
C20A—C19A—S4A111.5 (10)C71A—C72A—N7A114.9 (9)
C21—C22—C12B109.3 (12)C69—C68—C67A109.9 (9)
C21—C22—S4A116.4 (4)C69—C68—S14B118.3 (4)
S4B—C13—C14122.5 (7)C75—C71B—C72B117.8 (7)
C14—C13—C12A116.6 (8)C75—C71B—S13B132.0 (6)
C28B—C23B—C33135 (2)C72B—C71B—S13B110.2 (6)
C13—S4B—C19B88.2 (10)C70—C71A—C72A120.7 (8)
C12A—C17A—C16A122.6 (12)C70—C71A—S13A131.7 (6)
C12A—C17A—N2A123.6 (12)C72A—C71A—S13A107.5 (7)
C16A—C17A—N2A113.8 (5)C67B—C72B—C71B115.1 (12)
C22—C21—C20A114.6 (8)C67B—C72B—N7B130.3 (12)
C22—C21—C15B115.2 (17)C71B—C72B—N7B114.4 (8)
C16B—C15B—C21133 (4)C73B—C74B—C70132.9 (7)
C57—C58—C59120.6 (4)C73B—C74B—S14B116.2 (7)
C60A—C59—C58123.2 (4)C70—C74B—S14B110.9 (6)
C58—C59—C63B95.5 (9)C73A—C74A—C75133.3 (9)
C59—C60A—C61A117.7 (5)C73A—C74A—S14A117.8 (8)
C59—C60A—S11A132.3 (4)C75—C74A—S14A108.8 (6)
C61A—C60A—S11A110.0 (4)C68—C67A—C72A131.9 (16)
N6A—C62A—C63A124.2 (5)C83B—C78B—C88118 (3)
N6A—C62A—S11A115.8 (4)N7B—C73B—C74B126.0 (8)
C63A—C62A—S11A120.0 (4)N7B—C73B—S13B116.1 (7)
C62A—C63A—C64129.5 (5)C74B—C73B—S13B117.9 (6)
C62A—C63A—S12A118.8 (5)N7A—C73A—C74A125.6 (9)
C64—C63A—S12A111.7 (4)N7A—C73A—S13A116.2 (8)
C65—C66—C56B109.9 (12)C74A—C73A—S13A118.1 (7)
C65—C66—S12A115.6 (3)C84B—C85B—C81132.1 (9)
C58—C57—C56A114.6 (6)C84B—C85B—S16B118.9 (9)
C58—C57—S12B125.5 (6)C81—C85B—S16B109.1 (7)
C56A—C61A—C60A118.9 (7)C51B—S9B—C49B88.3 (6)
C56A—C61A—N6A126.5 (7)C46—S10B—C52B90.6 (6)
C60A—C61A—N6A114.6 (5)C45B—C50B—C49B110.5 (13)
C62A—N6A—C61A110.0 (6)C45B—C50B—N5B134.1 (13)
C60B—C64—C65134.3 (8)C49B—C50B—N5B115.3 (11)
C65—C64—C63A106.9 (4)C53—C49B—C50B121.3 (11)
C66—C65—C64115.0 (4)C53—C49B—S9B129.3 (9)
C33—C32—C31115.4 (4)C50B—C49B—S9B109.2 (9)
C27B—C31—C32135.1 (9)C51B—C52B—C48135.2 (10)
C32—C31—C30A106.5 (4)C51B—C52B—S10B115.5 (10)
C29A—C30A—C31129.9 (5)C48—C52B—S10B109.3 (7)
C29A—C30A—S6A118.9 (5)C45B—C55—C54110.0 (10)
C31—C30A—S6A111.2 (4)C54—C55—S10A116.0 (5)
N3A—C29A—C30A124.5 (5)C35—S8B—C41B90.6 (11)
N3A—C29A—S5A115.8 (4)C40B—S7B—C38B90.1 (7)
C30A—C29A—S5A119.7 (4)C38B—C37B—C43114.7 (17)
C29A—N3A—C28A111.9 (6)C40A—N4A—C39A110.8 (7)
N3A—C28A—C23A126.0 (10)C40B—C41B—C37132.0 (17)
N3A—C28A—C27A114.0 (5)C40B—C41B—S8B114.2 (15)
C23A—C28A—C27A120.1 (10)C37—C41B—S8B113.8 (12)
C24—S6B—C30B89.8 (10)C39B—C34B—C44133 (2)
C25—C24—C23A119.4 (8)C40B—N4B—C39B110.4 (16)
C25—C24—S6B122.2 (6)C37B—C38B—C39B127.3 (18)
C32—C33—C23B107.1 (13)C37B—C38B—S7B125.6 (17)
C32—C33—S6A115.7 (3)C39B—C38B—S7B106.9 (12)
C26—C27A—C28A119.2 (5)N4B—C40B—C41B126.5 (17)
C26—C27A—S5A131.4 (5)N4B—C40B—S7B117.0 (13)
C28A—C27A—S5A109.4 (4)C41B—C40B—S7B116.5 (12)
C24—C25—C26118.7 (4)C73A—S13A—C71A89.5 (4)
C27A—C26—C25124.1 (5)C71B—S13B—C73B89.6 (4)
C25—C26—C30B97.6 (7)C73B—N7B—C72B109.5 (9)
C1—C2—C3120.6 (3)C73A—N7A—C72A111.9 (11)
C6—C1—C2117.5 (3)C82A—S15A—C84A88.1 (4)
C5—C6—C1120.6 (3)C82B—S15B—C84B89.3 (4)
C5—C6—N1116.0 (3)C84A—C85A—C86132.4 (10)
C1—C6—N1123.4 (3)C84A—C85A—S16A119.5 (9)
C7—N1—C6109.8 (3)C86—C85A—S16A108.2 (7)
N1—C7—C8123.5 (3)N8B—C84B—C85B123.6 (10)
N1—C7—S1B132.2 (5)N8B—C84B—S15B116.5 (9)
C8—C7—S1B104.2 (5)C85B—C84B—S15B119.9 (7)
N1—C7—S1A115.8 (3)N8A—C84A—C85A125.5 (11)
C8—C7—S1A120.7 (3)N8A—C84A—S15A116.8 (9)
C9—C8—C7129.2 (3)C85A—C84A—S15A117.7 (8)
C9—C8—S2110.1 (2)C84A—N8A—C83A111.1 (11)
C7—C8—S2120.6 (3)C84B—N8B—C83B109.7 (11)
C10—C11—S2112.3 (3)C86—C82B—C83B116.4 (9)
C4—C3—C2120.5 (4)C86—C82B—S15B134.3 (7)
C4—C5—C6121.4 (3)C83B—C82B—S15B109.3 (8)
C4—C5—S1A129.3 (3)C78B—C83B—C82B121 (2)
C6—C5—S1A109.4 (3)C78B—C83B—N8B123.5 (19)
C4—C5—S1B134.2 (4)C82B—C83B—N8B115.2 (9)
C6—C5—S1B104.5 (4)C34B—C39B—C38B109.3 (16)
C11—C10—C9112.9 (4)C34B—C39B—N4B134.9 (15)
C8—C9—C10112.7 (3)C38B—C39B—N4B115.6 (14)
C3—C4—C5119.4 (3)C60B—S11B—C62B87.0 (8)
C51A—C52A—C53132.7 (7)N6B—C62B—C63B133.3 (19)
C51A—C52A—S10A117.3 (7)N6B—C62B—S11B116.2 (16)
C53—C52A—S10A109.8 (6)C63B—C62B—S11B110.4 (12)
C45A—C50A—N5A129.9 (11)C61B—C56B—C66129 (2)
C45A—C50A—C49A114.6 (11)C62B—N6B—C61B110 (2)
N5A—C50A—C49A115.5 (7)C62B—C63B—C59139.1 (17)
C48—C49A—C50A119.2 (7)C62B—C63B—S12B103.6 (12)
C48—C49A—S9A132.5 (5)C59—C63B—S12B117.0 (12)
C50A—C49A—S9A108.3 (6)C57—S12B—C63B81.3 (8)
C49A—C48—C47127.4 (5)C64—C60B—C61B114.3 (14)
C47—C48—C52B101.1 (5)C64—C60B—S11B129.3 (12)
C46—C47—C48118.3 (4)C61B—C60B—S11B116.3 (13)
C47—C46—C45A115.2 (9)C60B—C61B—C56B116 (2)
C47—C46—S10B120.7 (4)C60B—C61B—N6B110.0 (16)
C46—C45A—C50A125.2 (16)C56B—C61B—N6B133.0 (19)
C49B—C53—C54129.0 (8)C61A—C56A—C57125.1 (9)
C54—C53—C52A104.8 (5)C29B—S5B—C27B90.1 (7)
C55—C54—C53117.3 (5)C16B—S3B—C18B91.5 (8)
C43—C44—C34B108.0 (11)C7—S1B—C577.5 (5)
C43—C44—S8A116.0 (4)N5B—C51B—C52B126.8 (13)
C42A—C41A—C40A132.0 (8)N5B—C51B—S9B117.9 (10)
C42A—C41A—S8A109.7 (6)C52B—C51B—S9B115.3 (9)
C40A—C41A—S8A118.3 (5)C51B—N5B—C50B109.2 (13)
N4A—C40A—C41A124.7 (6)C21—C20A—C19A106.7 (13)
N4A—C40A—S7A115.5 (5)C12B—C17B—N2B134.7 (16)
C41A—C40A—S7A119.8 (5)C12B—C17B—C16B109.9 (17)
C38A—C39A—N4A114.8 (6)N2B—C17B—C16B113.3 (14)
C38A—C39A—C34A120.7 (11)C18B—C19B—C15136.1 (12)
N4A—C39A—C34A124.4 (11)C18B—C19B—S4B110.8 (11)
C35—C34A—C39A113.9 (16)C15—C19B—S4B113.1 (10)
C36—C35—C34A122.4 (10)C18A—N2A—C17A110.6 (6)
C36—C35—S8B119.4 (7)C17A—C12A—C13118.9 (16)
C43—C42A—C41A111.8 (8)N2B—C18B—C19B133.0 (14)
C44—C43—C42A111.6 (5)N2B—C18B—S3B113.0 (12)
C44—C43—C37B126.6 (9)C19B—C18B—S3B113.5 (10)
C37—C38A—C39A118.1 (6)C22—C12B—C17B130.4 (18)
C37—C38A—S7A132.4 (5)C15B—C16B—C17B114 (3)
C39A—C38A—S7A109.5 (4)C15B—C16B—S3B136 (3)
C35—C36—C37119.0 (4)C17B—C16B—S3B109.5 (11)
C38A—C37—C36125.8 (5)C18B—N2B—C17B112.3 (16)
C36—C37—C41B97.3 (8)N3B—C29B—C30B126.8 (16)
C49A—S9A—C51A90.3 (3)N3B—C29B—S5B116.3 (13)
C51A—N5A—C50A111.0 (8)C30B—C29B—S5B116.8 (12)
N5A—C51A—C52A126.6 (8)C31—C27B—C28B119.2 (14)
N5A—C51A—S9A114.8 (7)C31—C27B—S5B132.6 (13)
C52A—C51A—S9A118.6 (6)C28B—C27B—S5B107.7 (12)
C71A—C70—C69130.1 (6)C23B—C28B—C27B107.4 (18)
C69—C70—C74B103.0 (5)C23B—C28B—N3B134.5 (18)
C72B—C67B—C77124.6 (18)C27B—C28B—N3B118.0 (14)
C79—S16B—C85B92.3 (7)C29B—N3B—C28B107.8 (16)
C68—S14B—C74B90.6 (5)C29B—C30B—C26134.6 (16)
C77—S14A—C74A92.2 (5)C29B—C30B—S6B113.7 (14)
C75—C76—C77117.2 (4)C26—C30B—S6B111.7 (10)
C68—C69—C70117.2 (4)C28A—C23A—C24118.5 (14)
C71B—C75—C76130.2 (5)
C13—C14—C15—C16A0.3 (7)S13B—C71B—C72B—N7B1.8 (14)
C13—C14—C15—C19B0.5 (9)C69—C70—C74B—C73B179.3 (8)
C14—C15—C16A—C17A1.2 (9)C69—C70—C74B—S14B0.8 (7)
C14—C15—C16A—S3A179.4 (5)C68—S14B—C74B—C73B178.8 (7)
C18A—S3A—C16A—C15178.6 (6)C68—S14B—C74B—C700.0 (8)
C18A—S3A—C16A—C17A0.3 (5)C76—C75—C74A—C73A178.4 (8)
C16A—S3A—C18A—N2A1.4 (7)C76—C75—C74A—S14A1.1 (6)
C16A—S3A—C18A—C19A177.7 (5)C77—S14A—C74A—C73A178.8 (6)
N2A—C18A—C19A—C20A173.0 (11)C77—S14A—C74A—C751.0 (6)
S3A—C18A—C19A—C20A6.0 (12)C69—C68—C67A—C72A6 (4)
N2A—C18A—C19A—S4A2.3 (10)C71A—C72A—C67A—C688 (4)
S3A—C18A—C19A—S4A178.6 (4)N7A—C72A—C67A—C68179 (2)
C22—S4A—C19A—C18A178.7 (5)C87—C88—C78B—C83B5 (3)
C22—S4A—C19A—C20A2.6 (9)C70—C74B—C73B—N7B179.6 (11)
C19A—S4A—C22—C210.0 (5)S14B—C74B—C73B—N7B1.9 (14)
C15—C14—C13—S4B0.2 (13)C70—C74B—C73B—S13B1.7 (12)
C15—C14—C13—C12A0.1 (13)S14B—C74B—C73B—S13B176.8 (6)
C14—C13—S4B—C19B0.7 (15)C75—C74A—C73A—N7A175.8 (12)
C15—C16A—C17A—C12A1.9 (16)S14A—C74A—C73A—N7A1.3 (15)
S3A—C16A—C17A—C12A179.6 (14)C75—C74A—C73A—S13A0.0 (12)
C15—C16A—C17A—N2A177.9 (6)S14A—C74A—C73A—S13A177.1 (5)
S3A—C16A—C17A—N2A0.6 (9)C80—C81—C85B—C84B179.7 (10)
S4A—C22—C21—C20A2.9 (10)C80—C81—C85B—S16B1.1 (9)
C12B—C22—C21—C15B19 (3)C79—S16B—C85B—C84B179.1 (8)
C22—C21—C15B—C16B28 (7)C79—S16B—C85B—C811.6 (9)
C57—C58—C59—C60A0.4 (7)C47—C46—S10B—C52B0.8 (8)
C57—C58—C59—C63B1.5 (9)C55—C45B—C50B—C49B6 (5)
C58—C59—C60A—C61A0.8 (8)C55—C45B—C50B—N5B179 (2)
C58—C59—C60A—S11A179.9 (4)C54—C53—C49B—C50B6 (3)
C62A—S11A—C60A—C59179.3 (6)C54—C53—C49B—S9B179.4 (8)
C62A—S11A—C60A—C61A1.4 (5)C45B—C50B—C49B—C531 (3)
C60A—S11A—C62A—N6A0.9 (6)N5B—C50B—C49B—C53175.3 (12)
C60A—S11A—C62A—C63A177.3 (4)C45B—C50B—C49B—S9B176.1 (18)
N6A—C62A—C63A—C64177.3 (8)N5B—C50B—C49B—S9B1 (2)
S11A—C62A—C63A—C640.8 (8)C51B—S9B—C49B—C53174.7 (16)
N6A—C62A—C63A—S12A0.1 (9)C51B—S9B—C49B—C50B0.6 (14)
S11A—C62A—C63A—S12A178.0 (3)C47—C48—C52B—C51B176.5 (13)
C66—S12A—C63A—C62A178.1 (5)C47—C48—C52B—S10B0.3 (9)
C66—S12A—C63A—C640.4 (5)C46—S10B—C52B—C51B177.7 (10)
C63A—S12A—C66—C650.2 (4)C46—S10B—C52B—C480.3 (9)
C59—C58—C57—C56A0.1 (12)C50B—C45B—C55—C547 (4)
C59—C58—C57—S12B0.7 (11)C53—C54—C55—C45B2.6 (18)
C59—C60A—C61A—C56A0.6 (14)C53—C54—C55—S10A0.1 (8)
S11A—C60A—C61A—C56A180.0 (11)C52A—S10A—C55—C541.3 (8)
C59—C60A—C61A—N6A178.8 (6)C36—C35—S8B—C41B0.1 (12)
S11A—C60A—C61A—N6A1.8 (8)C44—C43—C37B—C38B1 (5)
C63A—C62A—N6A—C61A178.1 (6)C41A—C40A—N4A—C39A178.7 (7)
S11A—C62A—N6A—C61A0.0 (10)S7A—C40A—N4A—C39A0.3 (11)
C56A—C61A—N6A—C62A179.2 (13)C38A—C39A—N4A—C40A0.2 (13)
C60A—C61A—N6A—C62A1.2 (11)C34A—C39A—N4A—C40A179.4 (14)
C62A—C63A—C64—C65177.9 (6)C36—C37—C41B—C40B178.1 (16)
S12A—C63A—C64—C650.5 (5)C36—C37—C41B—S8B0.1 (13)
C56B—C66—C65—C644 (2)C35—S8B—C41B—C40B178.5 (13)
S12A—C66—C65—C640.1 (5)C35—S8B—C41B—C370.1 (14)
C60B—C64—C65—C660.1 (14)C43—C44—C34B—C39B10 (5)
C63A—C64—C65—C660.4 (5)C43—C37B—C38B—C39B1 (6)
C33—C32—C31—C27B5.2 (13)C43—C37B—C38B—S7B176.9 (19)
C33—C32—C31—C30A0.5 (6)C40B—S7B—C38B—C37B178 (3)
C32—C31—C30A—C29A179.3 (5)C40B—S7B—C38B—C39B1.3 (13)
C32—C31—C30A—S6A0.5 (5)C39B—N4B—C40B—C41B179.9 (15)
C33—S6A—C30A—C29A179.5 (5)C39B—N4B—C40B—S7B0 (2)
C33—S6A—C30A—C310.3 (5)C37—C41B—C40B—N4B175.1 (19)
C31—C30A—C29A—N3A177.7 (7)S8B—C41B—C40B—N4B3 (2)
S6A—C30A—C29A—N3A2.6 (9)C37—C41B—C40B—S7B5 (2)
C31—C30A—C29A—S5A2.9 (8)S8B—C41B—C40B—S7B176.8 (10)
S6A—C30A—C29A—S5A176.8 (3)C38B—S7B—C40B—N4B0.6 (16)
C27A—S5A—C29A—N3A0.8 (6)C38B—S7B—C40B—C41B179.0 (12)
C27A—S5A—C29A—C30A178.7 (4)N7A—C73A—S13A—C71A1.3 (11)
C30A—C29A—N3A—C28A178.7 (6)C74A—C73A—S13A—C71A177.5 (7)
S5A—C29A—N3A—C28A0.8 (9)C70—C71A—S13A—C73A176.7 (10)
C29A—N3A—C28A—C23A178.1 (9)C72A—C71A—S13A—C73A0.7 (8)
C29A—N3A—C28A—C27A0.4 (10)C75—C71B—S13B—C73B179.0 (9)
C30B—S6B—C24—C250.3 (10)C72B—C71B—S13B—C73B0.2 (8)
C31—C32—C33—C23B0 (3)N7B—C73B—S13B—C71B1.7 (9)
C31—C32—C33—S6A0.3 (6)C74B—C73B—S13B—C71B177.2 (6)
C28B—C23B—C33—C321 (7)C74B—C73B—N7B—C72B175.8 (9)
C30A—S6A—C33—C320.1 (5)S13B—C73B—N7B—C72B2.9 (14)
N3A—C28A—C27A—C26178.6 (6)C67B—C72B—N7B—C73B179.0 (18)
C23A—C28A—C27A—C260.7 (11)C71B—C72B—N7B—C73B3.0 (17)
N3A—C28A—C27A—S5A0.2 (8)C74A—C73A—N7A—C72A178.7 (9)
C23A—C28A—C27A—S5A177.7 (7)S13A—C73A—N7A—C72A2.8 (17)
C29A—S5A—C27A—C26178.6 (6)C67A—C72A—N7A—C73A176 (2)
C29A—S5A—C27A—C28A0.5 (5)C71A—C72A—N7A—C73A3.4 (19)
C23A—C24—C25—C260.7 (9)C81—C82A—S15A—C84A179.9 (10)
S6B—C24—C25—C261.2 (9)C83A—C82A—S15A—C84A0.1 (10)
C28A—C27A—C26—C250.1 (8)C87—C86—C85A—C84A177.4 (12)
S5A—C27A—C26—C25178.1 (4)C87—C86—C85A—S16A1.3 (9)
C24—C25—C26—C27A0.1 (7)C88—S16A—C85A—C84A177.6 (10)
C24—C25—C26—C30B1.3 (8)C88—S16A—C85A—C861.3 (9)
C3—C2—C1—C61.4 (5)C81—C85B—C84B—N8B177.3 (10)
C2—C1—C6—C50.6 (5)S16B—C85B—C84B—N8B3.6 (14)
C2—C1—C6—N1179.6 (3)C81—C85B—C84B—S15B2.7 (14)
C5—C6—N1—C70.3 (4)S16B—C85B—C84B—S15B176.3 (7)
C1—C6—N1—C7179.3 (3)C82B—S15B—C84B—N8B0.9 (8)
C6—N1—C7—C8178.0 (3)C82B—S15B—C84B—C85B179.2 (7)
C6—N1—C7—S1B0.3 (10)C86—C85A—C84A—N8A180.0 (12)
C6—N1—C7—S1A0.6 (4)S16A—C85A—C84A—N8A1.5 (17)
C5—S1A—C7—N11.0 (3)C86—C85A—C84A—S15A0.1 (16)
C5—S1A—C7—C8177.6 (3)S16A—C85A—C84A—S15A178.5 (8)
N1—C7—C8—C9178.8 (3)C82A—S15A—C84A—N8A1.4 (9)
S1B—C7—C8—C90.1 (8)C82A—S15A—C84A—C85A178.6 (8)
S1A—C7—C8—C90.3 (5)C85A—C84A—N8A—C83A177.6 (11)
N1—C7—C8—S20.7 (5)S15A—C84A—N8A—C83A2.3 (13)
S1B—C7—C8—S2179.4 (7)C78A—C83A—N8A—C84A172 (2)
S1A—C7—C8—S2179.2 (2)C82A—C83A—N8A—C84A2.3 (17)
C11—S2—C8—C90.1 (3)C85B—C84B—N8B—C83B179.2 (11)
C11—S2—C8—C7179.5 (3)S15B—C84B—N8B—C83B0.8 (13)
C8—S2—C11—C100.3 (3)C87—C86—C82B—C83B0.8 (15)
C1—C2—C3—C41.8 (6)C87—C86—C82B—S15B179.1 (5)
C1—C6—C5—C40.1 (5)C84B—S15B—C82B—C86179.3 (9)
N1—C6—C5—C4179.2 (3)C84B—S15B—C82B—C83B0.6 (10)
C1—C6—C5—S1A179.9 (3)C88—C78B—C83B—C82B4 (4)
N1—C6—C5—S1A1.0 (4)C88—C78B—C83B—N8B178.3 (18)
C1—C6—C5—S1B179.6 (6)C86—C82B—C83B—C78B1 (3)
N1—C6—C5—S1B0.5 (6)S15B—C82B—C83B—C78B179 (2)
C7—S1A—C5—C4179.2 (3)C86—C82B—C83B—N8B179.6 (9)
C7—S1A—C5—C61.0 (3)S15B—C82B—C83B—N8B0.3 (16)
S2—C11—C10—C90.3 (4)C84B—N8B—C83B—C78B178 (2)
C7—C8—C9—C10179.6 (3)C84B—N8B—C83B—C82B0.3 (17)
S2—C8—C9—C100.1 (4)C44—C34B—C39B—C38B11 (6)
C11—C10—C9—C80.3 (5)C44—C34B—C39B—N4B174 (3)
C2—C3—C4—C51.2 (6)C37B—C38B—C39B—C34B6 (4)
C6—C5—C4—C30.4 (5)S7B—C38B—C39B—C34B178 (2)
S1A—C5—C4—C3179.8 (3)C37B—C38B—C39B—N4B178 (3)
S1B—C5—C4—C3179.2 (8)S7B—C38B—C39B—N4B2 (2)
C55—S10A—C52A—C51A178.4 (8)C40B—N4B—C39B—C34B176 (3)
C55—S10A—C52A—C532.2 (8)C40B—N4B—C39B—C38B1 (3)
C45A—C50A—C49A—C482.3 (19)C60B—S11B—C62B—N6B3 (2)
N5A—C50A—C49A—C48177.7 (7)C60B—S11B—C62B—C63B178.9 (12)
C45A—C50A—C49A—S9A179.9 (14)C65—C66—C56B—C61B12 (6)
N5A—C50A—C49A—S9A0.1 (13)C63B—C62B—N6B—C61B177.5 (18)
C50A—C49A—C48—C470.0 (12)S11B—C62B—N6B—C61B5 (3)
S9A—C49A—C48—C47177.1 (5)N6B—C62B—C63B—C59176 (3)
C49A—C48—C47—C460.5 (8)S11B—C62B—C63B—C596 (3)
C52B—C48—C47—C460.8 (7)N6B—C62B—C63B—S12B2 (3)
C48—C47—C46—C45A1.4 (14)S11B—C62B—C63B—S12B179.9 (9)
C48—C47—C46—S10B1.2 (7)C58—C59—C63B—C62B175 (2)
C47—C46—C45A—C50A4 (3)C58—C59—C63B—S12B1.7 (13)
N5A—C50A—C45A—C46175.5 (15)C58—C57—S12B—C63B0.4 (12)
C49A—C50A—C45A—C465 (3)C65—C64—C60B—C61B2 (3)
C51A—C52A—C53—C54177.8 (9)C65—C64—C60B—S11B179.1 (8)
S10A—C52A—C53—C542.4 (8)C62B—S11B—C60B—C64177.8 (18)
C49B—C53—C54—C553.6 (14)C62B—S11B—C60B—C61B0 (2)
C52A—C53—C54—C551.7 (7)C64—C60B—C61B—C56B8 (4)
C41A—S8A—C44—C430.0 (5)S11B—C60B—C61B—C56B174 (3)
C44—S8A—C41A—C42A0.8 (11)C64—C60B—C61B—N6B179.5 (18)
C44—S8A—C41A—C40A178.8 (5)S11B—C60B—C61B—N6B3 (3)
C42A—C41A—C40A—N4A179.3 (15)C66—C56B—C61B—C60B15 (6)
S8A—C41A—C40A—N4A1.8 (9)C66—C56B—C61B—N6B176 (3)
C42A—C41A—C40A—S7A0.9 (15)C62B—N6B—C61B—C60B5 (4)
S8A—C41A—C40A—S7A176.6 (4)C62B—N6B—C61B—C56B174 (4)
C38A—S7A—C40A—N4A0.2 (7)C60A—C61A—C56A—C570 (2)
C38A—S7A—C40A—C41A178.7 (5)N6A—C61A—C56A—C57178.0 (13)
C38A—C39A—C34A—C352 (3)C58—C57—C56A—C61A0 (2)
N4A—C39A—C34A—C35178.5 (13)N1—C7—S1B—C50.5 (10)
C39A—C34A—C35—C364 (2)C8—C7—S1B—C5178.0 (3)
C40A—C41A—C42A—C43179.0 (8)C48—C52B—C51B—N5B172.8 (14)
S8A—C41A—C42A—C431.4 (18)S10B—C52B—C51B—N5B3.8 (18)
S8A—C44—C43—C42A0.9 (12)C48—C52B—C51B—S9B4.6 (18)
C34B—C44—C43—C37B2 (3)S10B—C52B—C51B—S9B178.8 (7)
C41A—C42A—C43—C441.4 (18)C49B—S9B—C51B—N5B0.5 (12)
N4A—C39A—C38A—C37179.0 (7)C49B—S9B—C51B—C52B177.1 (10)
C34A—C39A—C38A—C370.2 (17)C52B—C51B—N5B—C50B177.0 (12)
N4A—C39A—C38A—S7A0.1 (11)S9B—C51B—N5B—C50B0.3 (16)
C34A—C39A—C38A—S7A179.3 (13)C45B—C50B—N5B—C51B175 (3)
C40A—S7A—C38A—C37179.0 (7)C49B—C50B—N5B—C51B0 (2)
C40A—S7A—C38A—C39A0.0 (6)C22—C21—C20A—C19A4.5 (13)
C34A—C35—C36—C373.1 (15)C18A—C19A—C20A—C21180.0 (7)
S8B—C35—C36—C370.1 (9)S4A—C19A—C20A—C214.4 (13)
C39A—C38A—C37—C361.4 (10)C14—C15—C19B—C18B177.8 (19)
S7A—C38A—C37—C36179.7 (5)C14—C15—C19B—S4B0.9 (13)
C35—C36—C37—C38A0.1 (7)C13—S4B—C19B—C18B178.0 (13)
C35—C36—C37—C41B0.0 (8)C13—S4B—C19B—C151.0 (16)
C48—C49A—S9A—C51A176.7 (8)C19A—C18A—N2A—C17A177.1 (6)
C50A—C49A—S9A—C51A0.7 (8)S3A—C18A—N2A—C17A1.9 (10)
C45A—C50A—N5A—C51A179.2 (18)C12A—C17A—N2A—C18A178.6 (15)
C49A—C50A—N5A—C51A0.8 (14)C16A—C17A—N2A—C18A1.6 (11)
C50A—N5A—C51A—C52A178.9 (9)C16A—C17A—C12A—C132 (3)
C50A—N5A—C51A—S9A1.4 (11)N2A—C17A—C12A—C13178.2 (13)
C53—C52A—C51A—N5A177.8 (9)C14—C13—C12A—C17A1 (3)
S10A—C52A—C51A—N5A7.0 (13)C15—C19B—C18B—N2B177 (3)
C53—C52A—C51A—S9A1.9 (13)S4B—C19B—C18B—N2B4 (3)
S10A—C52A—C51A—S9A173.3 (6)C15—C19B—C18B—S3B6 (2)
C49A—S9A—C51A—N5A1.2 (7)S4B—C19B—C18B—S3B175.5 (12)
C49A—S9A—C51A—C52A179.0 (6)C16B—S3B—C18B—N2B3 (2)
C71A—C70—C69—C682.0 (10)C16B—S3B—C18B—C19B176.4 (12)
C74B—C70—C69—C681.4 (6)C21—C22—C12B—C17B22 (4)
C77—C76—C75—C71B0.8 (8)N2B—C17B—C12B—C22175 (3)
C77—C76—C75—C74A0.8 (6)C16B—C17B—C12B—C2222 (5)
C75—C76—C77—C67B3.0 (14)C21—C15B—C16B—C17B28 (7)
C75—C76—C77—S14A0.0 (6)C21—C15B—C16B—S3B167 (3)
C72B—C67B—C77—C766 (3)C12B—C17B—C16B—C15B21 (4)
C74A—S14A—C77—C760.6 (6)N2B—C17B—C16B—C15B173 (3)
C86—C87—C88—C78B4.6 (18)C12B—C17B—C16B—S3B170 (2)
C86—C87—C88—S16A0.4 (7)N2B—C17B—C16B—S3B4 (3)
C85A—S16A—C88—C871.1 (8)C18B—S3B—C16B—C15B166 (4)
C81—C80—C79—C78A5 (2)C18B—S3B—C16B—C17B0.7 (15)
C81—C80—C79—S16B1.3 (8)C19B—C18B—N2B—C17B177.6 (18)
C83A—C78A—C79—C8011 (4)S3B—C18B—N2B—C17B6 (3)
C85B—S16B—C79—C801.7 (9)C12B—C17B—N2B—C18B168 (3)
C79—C80—C81—C82A0.6 (10)C16B—C17B—N2B—C18B6 (4)
C79—C80—C81—C85B0.0 (7)C27B—S5B—C29B—N3B0.0 (18)
C88—C87—C86—C82B2.7 (9)C27B—S5B—C29B—C30B178.5 (12)
C88—C87—C86—C85A0.6 (7)C32—C31—C27B—C28B8 (3)
C79—C78A—C83A—C82A12 (4)C32—C31—C27B—S5B179.3 (7)
C79—C78A—C83A—N8A173.8 (18)C29B—S5B—C27B—C31174.2 (15)
C80—C81—C82A—C83A0.7 (16)C29B—S5B—C27B—C28B2.5 (15)
C80—C81—C82A—S15A179.4 (6)C33—C23B—C28B—C27B1 (7)
C78A—C83A—C82A—C817 (3)C33—C23B—C28B—N3B178 (4)
N8A—C83A—C82A—C81178.8 (8)C31—C27B—C28B—C23B5 (4)
C78A—C83A—C82A—S15A173 (2)S5B—C27B—C28B—C23B178 (3)
N8A—C83A—C82A—S15A1.3 (15)C31—C27B—C28B—N3B177.5 (17)
C70—C69—C68—C67A1.8 (18)S5B—C27B—C28B—N3B4 (3)
C70—C69—C68—S14B1.7 (8)C30B—C29B—N3B—C28B179.4 (16)
C74B—S14B—C68—C690.9 (7)S5B—C29B—N3B—C28B2 (3)
C76—C75—C71B—C72B1.9 (13)C23B—C28B—N3B—C29B179 (4)
C76—C75—C71B—S13B179.0 (5)C27B—C28B—N3B—C29B4 (3)
C69—C70—C71A—C72A4.8 (15)N3B—C29B—C30B—C26174 (2)
C69—C70—C71A—S13A179.6 (5)S5B—C29B—C30B—C264 (2)
C67A—C72A—C71A—C707 (2)N3B—C29B—C30B—S6B4 (3)
N7A—C72A—C71A—C70178.9 (10)S5B—C29B—C30B—S6B177.7 (9)
C67A—C72A—C71A—S13A176.8 (17)C25—C26—C30B—C29B179.0 (17)
N7A—C72A—C71A—S13A2.4 (14)C25—C26—C30B—S6B1.0 (11)
C77—C67B—C72B—C71B5 (3)C24—S6B—C30B—C29B178.9 (12)
C77—C67B—C72B—N7B179.2 (16)C24—S6B—C30B—C260.5 (12)
C75—C71B—C72B—C67B0.9 (19)N3A—C28A—C23A—C24179.1 (8)
S13B—C71B—C72B—C67B178.4 (14)C27A—C28A—C23A—C241.4 (15)
C75—C71B—C72B—N7B177.5 (9)C25—C24—C23A—C28A1.4 (14)
2-(Thiophen-2-yl)-1,3-benzothiazole (2) top
Crystal data top
C11H7NS2F(000) = 1792
Mr = 217.30Dx = 1.426 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 13.0549 (6) ÅCell parameters from 9752 reflections
b = 15.6867 (8) Åθ = 2.8–66.2°
c = 20.0965 (10) ŵ = 4.39 mm1
β = 100.315 (2)°T = 296 K
V = 4049.0 (3) Å3Prism, colourless
Z = 160.20 × 0.10 × 0.08 mm
Data collection top
Bruker APEXII CCD
diffractometer
5404 reflections with I > 2σ(I)
CCD scansRint = 0.038
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 66.5°, θmin = 3.6°
Tmin = 0.474, Tmax = 0.704h = 1215
30248 measured reflectionsk = 1817
6807 independent reflectionsl = 2323
Refinement top
Refinement on F21617 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.127H-atom parameters constrained
wR(F2) = 0.347 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.53(Δ/σ)max = 0.008
6807 reflectionsΔρmax = 1.02 e Å3
745 parametersΔρmin = 0.76 e Å3
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. Refined as a 2-component inversion twin.

All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
N4B0.5211 (9)0.4502 (6)0.7115 (6)0.020 (2)0.451 (2)
N4A0.5125 (8)0.4106 (6)0.7091 (5)0.0240 (18)0.549 (2)
S1A0.2733 (2)0.57679 (12)0.49450 (10)0.0281 (5)0.884 (2)
S2A0.19743 (19)0.37657 (11)0.34298 (10)0.0462 (6)0.884 (2)
C100.2069 (5)0.2923 (4)0.4509 (4)0.0594 (18)
H100.20490.24590.47940.071*
C90.2274 (4)0.3756 (3)0.4747 (3)0.0382 (12)
H90.23940.39230.51980.046*
C5A0.2812 (5)0.6690 (3)0.4505 (3)0.0283 (12)0.884 (2)
C40.3048 (4)0.7509 (3)0.4715 (3)0.0352 (11)
H40.32080.76170.51770.042*
C30.3060 (4)0.8181 (4)0.4276 (3)0.0457 (14)
H30.32080.87320.44360.055*
C6A0.2623 (4)0.6528 (3)0.3807 (3)0.0240 (10)0.884 (2)
S2B0.260 (2)0.7204 (10)0.3369 (7)0.051 (6)0.116 (2)
C20.2842 (4)0.8009 (4)0.3576 (3)0.0476 (14)
H20.28500.84600.32770.057*
S5A0.3865 (3)0.0718 (4)0.7113 (3)0.0294 (9)0.536 (3)
S6B0.1684 (6)0.0633 (8)0.5461 (5)0.052 (2)0.464 (3)
C23A0.1530 (19)0.0711 (19)0.5404 (16)0.0290 (18)0.536 (3)
H23A0.14740.07670.49390.035*0.536 (3)
C250.0746 (5)0.0698 (3)0.6435 (3)0.0411 (13)
H250.01490.07070.66280.049*
N3A0.3643 (11)0.0609 (19)0.5808 (10)0.031 (3)0.536 (3)
C260.1691 (5)0.0718 (3)0.6810 (3)0.0439 (13)
H260.16930.07520.72720.053*
C240.0694 (6)0.0661 (4)0.5744 (3)0.0538 (15)
H240.00370.05960.54800.065*
C28A0.2637 (9)0.0658 (6)0.5949 (5)0.0290 (18)0.536 (3)
C27A0.2610 (7)0.0701 (4)0.6655 (5)0.0263 (17)0.536 (3)
S5B0.4279 (6)0.0661 (5)0.7092 (3)0.0514 (16)0.464 (3)
C29A0.4338 (8)0.0661 (5)0.6351 (4)0.0250 (13)0.536 (3)
C29B0.3452 (12)0.0688 (6)0.6303 (6)0.0367 (17)0.464 (3)
N3B0.3921 (15)0.071 (2)0.5773 (11)0.035 (3)0.464 (3)
C310.6301 (5)0.0582 (3)0.6966 (3)0.0497 (15)
H310.62610.05630.74230.060*
C30B0.2397 (13)0.0679 (7)0.6214 (8)0.0367 (17)0.464 (3)
C30A0.5420 (9)0.0632 (5)0.6351 (7)0.0250 (13)0.536 (3)
C370.4459 (4)0.2469 (3)0.5952 (3)0.0453 (14)
H370.43390.24190.54830.054*
C430.5296 (5)0.6987 (3)0.6442 (3)0.0469 (15)
H430.53060.75110.62280.056*
C360.4402 (5)0.1696 (3)0.6309 (4)0.0510 (15)
H360.42290.11840.60820.061*
C330.7016 (7)0.0620 (4)0.5975 (5)0.076 (2)
H330.75710.06230.57420.091*
S8A0.5410 (7)0.5984 (3)0.7455 (2)0.0417 (12)0.549 (2)
C34B0.548 (4)0.6071 (10)0.7321 (10)0.042 (6)0.451 (2)
H34B0.56940.59780.77820.050*0.451 (2)
C420.5143 (4)0.6234 (4)0.6086 (3)0.0426 (13)
H420.50230.61620.56190.051*
C41A0.5217 (8)0.5514 (6)0.6650 (8)0.021 (2)0.549 (2)
C38A0.4642 (7)0.3195 (5)0.6168 (5)0.0262 (17)0.549 (2)
C40A0.5052 (6)0.4625 (6)0.6576 (4)0.0212 (16)0.549 (2)
C38B0.5097 (8)0.5527 (7)0.6242 (6)0.0177 (19)0.451 (2)
C40B0.4957 (6)0.4034 (7)0.6583 (6)0.0173 (17)0.451 (2)
C39B0.5274 (11)0.5351 (8)0.6951 (6)0.018 (2)0.451 (2)
C39A0.4869 (12)0.3263 (7)0.6855 (6)0.024 (2)0.549 (2)
C41B0.4789 (15)0.3120 (9)0.6589 (9)0.026 (3)0.451 (2)
C350.4609 (5)0.1730 (3)0.6994 (4)0.0503 (15)
H350.45950.12590.72740.060*
C440.5433 (5)0.6916 (4)0.7136 (4)0.0522 (16)
H440.55360.73970.74100.063*
S7B0.4810 (2)0.4572 (2)0.58118 (15)0.0216 (7)0.451 (2)
S7A0.4709 (2)0.4170 (2)0.57857 (13)0.0256 (6)0.549 (2)
S8B0.4898 (12)0.2621 (4)0.7377 (3)0.0376 (13)0.451 (2)
C320.7181 (6)0.0574 (4)0.6658 (4)0.0645 (19)
H320.78490.05380.69110.077*
C27B0.5393 (12)0.0638 (6)0.6703 (7)0.039 (2)0.464 (3)
S6A0.5906 (3)0.0668 (4)0.5600 (2)0.0423 (10)0.536 (3)
C34A0.484 (3)0.2543 (10)0.7224 (9)0.037 (4)0.549 (2)
H34A0.49990.26080.76910.045*0.549 (2)
C28B0.5051 (11)0.0671 (6)0.6011 (6)0.036 (2)0.464 (3)
C23B0.5957 (13)0.069 (2)0.5756 (12)0.063 (5)0.464 (3)
H23B0.58130.07850.52920.075*0.464 (3)
C110.1904 (5)0.2853 (4)0.3825 (4)0.0637 (18)
H110.17640.23370.36000.076*
C8A0.2267 (4)0.4306 (3)0.4179 (3)0.0250 (12)0.884 (2)
C7A0.2456 (3)0.5211 (3)0.4182 (2)0.0225 (10)0.884 (2)
N1A0.2423 (4)0.5672 (3)0.3640 (2)0.0249 (10)0.884 (2)
S1B0.2660 (12)0.5404 (9)0.4926 (7)0.025 (3)0.116 (2)
C7B0.2598 (17)0.5881 (13)0.4196 (10)0.0225 (10)0.116 (2)
C1B0.206 (4)0.3636 (16)0.3520 (16)0.046 (8)0.116 (2)
H1B0.20240.36100.30540.055*0.116 (2)
N1B0.238 (3)0.5335 (17)0.3603 (16)0.0249 (10)0.116 (2)
C6B0.226 (2)0.4455 (17)0.3801 (15)0.031 (5)0.116 (2)
C8B0.277 (3)0.6865 (10)0.4215 (8)0.033 (6)0.116 (2)
C5B0.240 (2)0.4439 (15)0.4506 (15)0.023 (5)0.116 (2)
C1A0.2614 (10)0.7192 (6)0.3311 (5)0.041 (3)0.884 (2)
H1A0.24670.70860.28480.049*0.884 (2)
C19A0.3559 (6)0.0550 (4)0.1323 (3)0.0211 (8)0.785 (2)
C16A0.4566 (5)0.1748 (4)0.0985 (4)0.0264 (14)0.785 (2)
C17A0.3564 (5)0.1742 (3)0.1354 (3)0.0177 (12)0.785 (2)
C20A0.4193 (5)0.1244 (4)0.1065 (3)0.0211 (8)0.785 (2)
H20A0.48760.12060.08340.025*0.785 (2)
C18A0.3770 (5)0.0345 (4)0.1253 (3)0.0211 (8)0.785 (2)
S3A0.49662 (14)0.07094 (15)0.08184 (12)0.0394 (6)0.785 (2)
S4A0.23906 (19)0.08893 (13)0.17777 (14)0.0382 (6)0.785 (2)
N2A0.3120 (5)0.0943 (3)0.1501 (3)0.0209 (12)0.785 (2)
C12A0.311 (2)0.2497 (10)0.1563 (17)0.049 (6)0.785 (2)
H12A0.24510.24930.18370.058*0.785 (2)
S4B0.297 (2)0.2500 (11)0.1556 (16)0.046 (3)0.215 (2)
C20B0.424 (2)0.1377 (14)0.0881 (11)0.0254 (19)0.215 (2)
H20B0.47660.15020.05160.030*0.215 (2)
C16B0.4072 (18)0.0591 (13)0.1097 (10)0.0254 (19)0.215 (2)
S3B0.4862 (5)0.0280 (6)0.0841 (4)0.0385 (18)0.215 (2)
C18B0.3879 (19)0.0932 (15)0.1229 (10)0.0254 (19)0.215 (2)
N2B0.3066 (19)0.0572 (14)0.1549 (13)0.023 (4)0.215 (2)
C17B0.3157 (17)0.0340 (13)0.1475 (10)0.0254 (19)0.215 (2)
C19B0.408 (3)0.1825 (16)0.1173 (15)0.025 (4)0.215 (2)
C12B0.254 (3)0.1027 (11)0.166 (2)0.0254 (19)0.215 (2)
H12B0.18840.08780.18960.030*0.215 (2)
C130.3590 (5)0.3284 (3)0.1376 (3)0.0492 (15)
H130.32560.38000.14970.059*
C140.4588 (5)0.3251 (3)0.1005 (3)0.0493 (15)
H140.49470.37530.08750.059*
C150.5057 (4)0.2469 (3)0.0825 (3)0.0451 (14)
H150.57350.24570.05850.054*
C210.3608 (5)0.2023 (3)0.1216 (3)0.0490 (15)
H210.38560.25600.10700.059*
C220.2669 (5)0.1882 (4)0.1591 (3)0.0530 (15)
H220.22060.23220.17360.064*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N4B0.021 (5)0.019 (4)0.021 (5)0.003 (5)0.006 (3)0.003 (4)
N4A0.028 (4)0.022 (4)0.022 (4)0.000 (4)0.003 (3)0.002 (4)
S1A0.0305 (10)0.0382 (11)0.0152 (7)0.0001 (10)0.0034 (6)0.0020 (8)
S2A0.0589 (12)0.0401 (9)0.0350 (10)0.0006 (8)0.0041 (9)0.0097 (7)
C100.065 (4)0.037 (3)0.070 (4)0.005 (3)0.004 (4)0.014 (3)
C90.033 (3)0.044 (3)0.037 (3)0.005 (2)0.004 (2)0.002 (2)
C5A0.027 (3)0.034 (3)0.023 (3)0.013 (2)0.002 (2)0.001 (2)
C40.032 (3)0.037 (3)0.035 (3)0.005 (2)0.002 (2)0.006 (2)
C30.044 (3)0.036 (3)0.057 (4)0.006 (2)0.010 (3)0.006 (2)
C6A0.013 (2)0.031 (2)0.026 (3)0.010 (2)0.0008 (19)0.004 (2)
S2B0.058 (15)0.048 (8)0.042 (7)0.003 (13)0.001 (11)0.000 (6)
C20.048 (3)0.041 (3)0.053 (3)0.012 (3)0.007 (3)0.011 (3)
S5A0.0426 (19)0.0365 (16)0.0097 (13)0.0057 (17)0.0064 (14)0.0005 (10)
S6B0.073 (4)0.061 (4)0.026 (3)0.011 (3)0.017 (3)0.012 (3)
C23A0.056 (4)0.017 (3)0.015 (4)0.010 (3)0.007 (3)0.001 (3)
C250.070 (4)0.025 (3)0.035 (3)0.005 (2)0.024 (3)0.003 (2)
N3A0.054 (5)0.026 (8)0.015 (5)0.005 (6)0.008 (4)0.000 (4)
C260.065 (4)0.020 (2)0.046 (3)0.002 (2)0.012 (3)0.002 (2)
C240.080 (4)0.037 (3)0.044 (3)0.015 (3)0.011 (3)0.010 (2)
C28A0.056 (4)0.017 (3)0.015 (4)0.010 (3)0.007 (3)0.001 (3)
C27A0.056 (4)0.007 (3)0.014 (4)0.004 (3)0.001 (3)0.001 (3)
S5B0.110 (5)0.034 (2)0.0095 (16)0.010 (4)0.009 (3)0.0010 (13)
C29A0.055 (3)0.008 (3)0.010 (3)0.003 (3)0.001 (3)0.001 (2)
C29B0.082 (4)0.015 (3)0.015 (4)0.001 (4)0.013 (3)0.004 (3)
N3B0.079 (7)0.017 (7)0.007 (5)0.004 (10)0.001 (6)0.002 (4)
C310.069 (4)0.029 (3)0.042 (3)0.005 (3)0.016 (3)0.001 (2)
C30B0.082 (4)0.015 (3)0.015 (4)0.001 (4)0.013 (3)0.004 (3)
C30A0.055 (3)0.008 (3)0.010 (3)0.003 (3)0.001 (3)0.001 (2)
C370.044 (3)0.028 (3)0.064 (4)0.012 (2)0.009 (3)0.008 (2)
C430.052 (3)0.018 (2)0.067 (4)0.002 (2)0.000 (3)0.011 (2)
C360.062 (4)0.022 (3)0.067 (4)0.006 (2)0.007 (3)0.009 (2)
C330.086 (4)0.053 (4)0.095 (5)0.009 (4)0.032 (4)0.022 (4)
S8A0.055 (2)0.0330 (16)0.033 (2)0.0031 (17)0.001 (2)0.0109 (13)
C34B0.071 (12)0.035 (6)0.017 (7)0.020 (8)0.004 (9)0.008 (5)
C420.033 (3)0.041 (3)0.053 (3)0.014 (2)0.004 (3)0.014 (2)
C41A0.015 (5)0.017 (4)0.034 (6)0.003 (3)0.009 (7)0.006 (4)
C38A0.021 (4)0.028 (4)0.030 (5)0.010 (3)0.006 (4)0.001 (3)
C40A0.016 (4)0.021 (4)0.026 (4)0.000 (3)0.003 (3)0.002 (3)
C38B0.012 (4)0.031 (4)0.011 (5)0.003 (4)0.003 (4)0.002 (4)
C40B0.005 (4)0.021 (4)0.027 (5)0.004 (3)0.004 (3)0.004 (3)
C39B0.013 (5)0.028 (4)0.012 (5)0.012 (4)0.000 (5)0.009 (4)
C39A0.012 (4)0.026 (4)0.035 (6)0.008 (4)0.005 (6)0.015 (4)
C41B0.023 (7)0.019 (4)0.039 (7)0.002 (4)0.012 (9)0.008 (5)
C350.054 (4)0.027 (3)0.071 (4)0.010 (2)0.017 (3)0.019 (3)
C440.054 (4)0.033 (3)0.067 (4)0.007 (3)0.003 (3)0.024 (3)
S7B0.0273 (15)0.0196 (16)0.0162 (13)0.0002 (14)0.0008 (10)0.0015 (13)
S7A0.0325 (13)0.0251 (15)0.0175 (12)0.0003 (13)0.0001 (9)0.0003 (12)
S8B0.055 (3)0.0260 (19)0.031 (2)0.0007 (18)0.004 (3)0.0111 (15)
C320.055 (4)0.037 (3)0.091 (5)0.001 (3)0.016 (4)0.012 (3)
C27B0.077 (5)0.020 (5)0.012 (5)0.005 (5)0.014 (4)0.000 (4)
S6A0.0561 (18)0.050 (2)0.0226 (19)0.0052 (15)0.0124 (13)0.0126 (15)
C34A0.042 (8)0.034 (6)0.032 (8)0.005 (6)0.003 (10)0.011 (5)
C28B0.082 (6)0.016 (5)0.007 (5)0.003 (5)0.001 (4)0.001 (4)
C23B0.090 (7)0.066 (12)0.031 (9)0.007 (10)0.006 (6)0.024 (10)
C110.066 (4)0.040 (3)0.078 (4)0.001 (3)0.005 (4)0.019 (3)
C8A0.013 (3)0.035 (3)0.026 (3)0.002 (2)0.001 (2)0.003 (2)
C7A0.010 (2)0.037 (2)0.020 (2)0.006 (2)0.0015 (17)0.0007 (18)
N1A0.021 (2)0.035 (2)0.018 (2)0.006 (2)0.0007 (16)0.0025 (19)
S1B0.013 (5)0.046 (7)0.012 (4)0.001 (7)0.006 (4)0.001 (5)
C7B0.010 (2)0.037 (2)0.020 (2)0.006 (2)0.0015 (17)0.0007 (18)
C1B0.06 (2)0.050 (9)0.034 (11)0.002 (18)0.014 (18)0.021 (8)
N1B0.021 (2)0.035 (2)0.018 (2)0.006 (2)0.0007 (16)0.0025 (19)
C6B0.022 (13)0.043 (7)0.024 (8)0.012 (12)0.005 (12)0.006 (7)
C8B0.027 (14)0.029 (6)0.041 (10)0.021 (12)0.002 (14)0.001 (6)
C5B0.006 (13)0.038 (7)0.022 (9)0.003 (12)0.000 (13)0.001 (7)
C1A0.044 (7)0.046 (5)0.034 (4)0.008 (6)0.008 (5)0.006 (3)
C19A0.0260 (17)0.0213 (18)0.0179 (18)0.0062 (14)0.0091 (15)0.0032 (13)
C16A0.013 (3)0.034 (3)0.030 (4)0.003 (2)0.004 (3)0.000 (3)
C17A0.019 (3)0.016 (2)0.020 (3)0.006 (2)0.006 (2)0.005 (2)
C20A0.0260 (17)0.0213 (18)0.0179 (18)0.0062 (14)0.0091 (15)0.0032 (13)
C18A0.0260 (17)0.0213 (18)0.0179 (18)0.0062 (14)0.0091 (15)0.0032 (13)
S3A0.0155 (9)0.0300 (11)0.0648 (13)0.0053 (8)0.0144 (8)0.0021 (11)
S4A0.0343 (12)0.0338 (10)0.0426 (16)0.0086 (8)0.0032 (9)0.0019 (8)
N2A0.016 (3)0.018 (2)0.027 (3)0.005 (2)0.001 (2)0.003 (3)
C12A0.041 (9)0.031 (5)0.068 (11)0.010 (5)0.008 (7)0.017 (7)
S4B0.044 (6)0.034 (5)0.057 (8)0.013 (4)0.001 (5)0.005 (6)
C20B0.036 (4)0.029 (3)0.011 (4)0.003 (3)0.005 (4)0.002 (3)
C16B0.036 (4)0.029 (3)0.011 (4)0.003 (3)0.005 (4)0.002 (3)
S3B0.018 (3)0.034 (4)0.057 (4)0.001 (3)0.009 (3)0.002 (4)
C18B0.036 (4)0.029 (3)0.011 (4)0.003 (3)0.005 (4)0.002 (3)
N2B0.019 (7)0.027 (6)0.026 (9)0.005 (7)0.007 (6)0.003 (9)
C17B0.036 (4)0.029 (3)0.011 (4)0.003 (3)0.005 (4)0.002 (3)
C19B0.025 (11)0.022 (5)0.028 (12)0.004 (6)0.004 (10)0.003 (7)
C12B0.036 (4)0.029 (3)0.011 (4)0.003 (3)0.005 (4)0.002 (3)
C130.066 (4)0.026 (3)0.055 (4)0.012 (2)0.009 (3)0.007 (2)
C140.064 (4)0.029 (3)0.055 (4)0.016 (3)0.011 (3)0.001 (2)
C150.034 (3)0.037 (3)0.060 (4)0.001 (2)0.005 (3)0.001 (3)
C210.073 (4)0.018 (2)0.058 (4)0.011 (2)0.017 (3)0.003 (2)
C220.072 (4)0.040 (3)0.048 (4)0.025 (3)0.013 (3)0.011 (3)
Geometric parameters (Å, º) top
N4B—C40B1.291 (16)C42—C38B1.157 (12)
N4B—C39B1.379 (16)C42—C41A1.590 (14)
N4A—C40A1.305 (13)C42—H420.9300
N4A—C39A1.424 (15)C41A—C40A1.416 (12)
S1A—C5A1.708 (6)C38A—C39A1.365 (14)
S1A—C7A1.746 (5)C38A—S7A1.722 (10)
S2A—C111.648 (8)C40A—S7A1.726 (9)
S2A—C8A1.711 (6)C38B—C39B1.428 (14)
C10—C111.357 (10)C38B—S7B1.737 (11)
C10—C91.400 (8)C40B—C41B1.452 (17)
C10—H100.9300C40B—S7B1.745 (11)
C9—C5B1.20 (3)C39A—C34A1.355 (16)
C9—C8A1.429 (8)C41B—S8B1.749 (19)
C9—H90.9300C35—C34A1.372 (15)
C5A—C41.370 (7)C35—S8B1.608 (8)
C5A—C6A1.404 (7)C35—H350.9300
C4—C31.376 (8)C44—H440.9300
C4—C8B1.427 (9)C32—H320.9300
C4—H40.9300C27B—C28B1.384 (12)
C3—C21.410 (9)C34A—H34A0.9300
C3—H30.9300C28B—C23B1.370 (17)
C6A—N1A1.397 (7)C23B—H23B0.9300
C6A—C1A1.442 (10)C11—C1B1.404 (19)
S2B—C21.349 (15)C11—H110.9300
S2B—C8B1.757 (10)C8A—C7A1.441 (8)
C2—C1A1.399 (10)C7A—N1A1.300 (7)
C2—H20.9300S1B—C7B1.637 (17)
S5A—C27A1.731 (10)S1B—C5B1.736 (18)
S5A—C29A1.752 (10)C7B—N1B1.453 (19)
S6B—C241.503 (12)C7B—C8B1.559 (16)
S6B—C30B1.631 (17)C1B—C6B1.408 (19)
C23A—C241.389 (19)C1B—H1B0.9300
C23A—C28A1.65 (3)N1B—C6B1.45 (2)
C23A—H23A0.9300C6B—C5B1.397 (19)
C25—C261.326 (9)C1A—H1A0.9300
C25—C241.380 (9)C19A—C20A1.409 (9)
C25—H250.9300C19A—C18A1.433 (8)
N3A—C29A1.29 (2)C19A—S4A1.717 (7)
N3A—C28A1.395 (18)C16A—C151.311 (8)
C26—C27A1.292 (11)C16A—C17A1.385 (8)
C26—C30B1.637 (16)C16A—S3A1.725 (7)
C26—H260.9300C17A—C12A1.359 (17)
C24—H240.9300C17A—N2A1.390 (8)
C28A—C27A1.427 (13)C20A—C211.444 (9)
S5B—C29B1.751 (14)C20A—H20A0.9300
S5B—C27B1.770 (18)C18A—N2A1.302 (8)
C29A—C30A1.414 (15)C18A—S3A1.743 (6)
C29B—N3B1.32 (2)S4A—C221.628 (7)
C29B—C30B1.36 (2)C12A—C131.408 (17)
N3B—C28B1.47 (2)C12A—H12A0.9300
C31—C27B1.212 (15)S4B—C131.48 (2)
C31—C321.400 (10)S4B—C19B1.85 (4)
C31—C30A1.532 (14)C20B—C16B1.313 (17)
C31—H310.9300C20B—C211.40 (3)
C30A—S6A1.741 (13)C20B—H20B0.9300
C37—C38A1.226 (9)C16B—C17B1.355 (17)
C37—C361.420 (8)C16B—S3B1.73 (2)
C37—C41B1.633 (17)S3B—C18B1.72 (2)
C37—H370.9300C18B—N2B1.27 (3)
C43—C441.377 (9)C18B—C19B1.42 (3)
C43—C421.377 (8)N2B—C17B1.44 (3)
C43—H430.9300C17B—C12B1.357 (19)
C36—C351.354 (9)C19B—C151.68 (3)
C36—H360.9300C12B—C221.356 (17)
C33—C321.353 (12)C12B—H12B0.9300
C33—C23B1.377 (16)C13—C141.382 (9)
C33—S6A1.511 (11)C13—H130.9300
C33—H330.9300C14—C151.389 (8)
S8A—C441.600 (8)C14—H140.9300
S8A—C41A1.755 (15)C15—H150.9300
C34B—C39B1.352 (17)C21—C221.337 (9)
C34B—C441.376 (16)C21—H210.9300
C34B—H34B0.9300C22—H220.9300
C40B—N4B—C39B111.6 (10)C36—C35—H35124.1
C40A—N4A—C39A109.6 (9)C34A—C35—H35124.1
C5A—S1A—C7A89.5 (3)C34B—C44—C43110.0 (10)
C11—S2A—C8A91.7 (3)C43—C44—S8A118.1 (5)
C11—C10—C9114.1 (6)C43—C44—H44121.0
C11—C10—H10123.0S8A—C44—H44121.0
C9—C10—H10123.0C38B—S7B—C40B89.7 (5)
C5B—C9—C10136.7 (13)C38A—S7A—C40A89.0 (4)
C10—C9—C8A108.5 (5)C35—S8B—C41B88.9 (6)
C10—C9—H9125.7C33—C32—C31117.0 (7)
C8A—C9—H9125.7C33—C32—H32121.5
C4—C5A—C6A117.9 (5)C31—C32—H32121.5
C4—C5A—S1A131.8 (4)C31—C27B—C28B123.7 (15)
C6A—C5A—S1A110.3 (4)C31—C27B—S5B128.7 (11)
C5A—C4—C3123.3 (5)C28B—C27B—S5B107.5 (11)
C3—C4—C8B97.0 (9)C33—S6A—C30A91.8 (6)
C5A—C4—H4118.3C39A—C34A—C35128.1 (14)
C3—C4—H4118.3C39A—C34A—H34A115.9
C4—C3—C2117.9 (5)C35—C34A—H34A115.9
C4—C3—H3121.0C23B—C28B—C27B103.4 (16)
C2—C3—H3121.0C23B—C28B—N3B139.6 (15)
N1A—C6A—C5A114.0 (5)C27B—C28B—N3B116.9 (13)
N1A—C6A—C1A123.4 (5)C28B—C23B—C33140 (2)
C5A—C6A—C1A122.6 (6)C28B—C23B—H23B110.1
C2—S2B—C8B90.2 (9)C33—C23B—H23B110.1
S2B—C2—C3118.8 (8)C10—C11—C1B111.2 (15)
C1A—C2—C3123.2 (6)C10—C11—S2A113.9 (5)
C1A—C2—H2118.4C10—C11—H11123.1
C3—C2—H2118.4S2A—C11—H11123.1
C27A—S5A—C29A89.0 (5)C9—C8A—C7A128.0 (5)
C24—S6B—C30B91.9 (8)C9—C8A—S2A111.8 (4)
C24—C23A—C28A110 (2)C7A—C8A—S2A120.1 (4)
C24—C23A—H23A125.0N1A—C7A—C8A124.4 (5)
C28A—C23A—H23A125.0N1A—C7A—S1A115.3 (4)
C26—C25—C24116.4 (6)C8A—C7A—S1A120.3 (4)
C26—C25—H25121.8C7A—N1A—C6A110.9 (5)
C24—C25—H25121.8C7B—S1B—C5B89.3 (13)
C29A—N3A—C28A111.7 (15)N1B—C7B—C8B127.6 (15)
C27A—C26—C25132.3 (7)N1B—C7B—S1B115.9 (18)
C25—C26—C30B100.0 (7)C8B—C7B—S1B116.5 (15)
C27A—C26—H26113.9C11—C1B—C6B131 (2)
C25—C26—H26113.9C11—C1B—H1B114.6
C25—C24—C23A126.2 (15)C6B—C1B—H1B114.6
C25—C24—S6B119.5 (7)C6B—N1B—C7B111 (3)
C25—C24—H24116.9C5B—C6B—C1B112 (2)
C23A—C24—H24116.9C5B—C6B—N1B107 (3)
N3A—C28A—C27A113.3 (12)C1B—C6B—N1B141 (2)
N3A—C28A—C23A127.8 (14)C4—C8B—C7B137.4 (14)
C27A—C28A—C23A118.8 (12)C4—C8B—S2B116.0 (10)
C26—C27A—C28A115.5 (9)C7B—C8B—S2B106.5 (9)
C26—C27A—S5A134.7 (7)C9—C5B—C6B115.0 (17)
C28A—C27A—S5A109.9 (8)C9—C5B—S1B128 (2)
C29B—S5B—C27B91.3 (7)C6B—C5B—S1B117 (2)
N3A—C29A—C30A123.3 (11)C2—C1A—C6A115.0 (7)
N3A—C29A—S5A116.0 (10)C2—C1A—H1A122.5
C30A—C29A—S5A120.6 (8)C6A—C1A—H1A122.5
N3B—C29B—C30B120.0 (15)C20A—C19A—C18A129.1 (7)
N3B—C29B—S5B115.6 (14)C20A—C19A—S4A111.3 (5)
C30B—C29B—S5B124.5 (11)C18A—C19A—S4A119.5 (5)
C29B—N3B—C28B108.7 (17)C15—C16A—C17A120.7 (6)
C27B—C31—C32128.6 (9)C15—C16A—S3A130.5 (6)
C32—C31—C30A101.6 (7)C17A—C16A—S3A108.8 (4)
C32—C31—H31129.2C12A—C17A—C16A118.8 (10)
C30A—C31—H31129.2C12A—C17A—N2A125.2 (10)
C29B—C30B—S6B121.3 (12)C16A—C17A—N2A116.0 (5)
C29B—C30B—C26126.5 (12)C19A—C20A—C21108.8 (6)
S6B—C30B—C26112.2 (10)C19A—C20A—H20A125.6
C29A—C30A—C31127.4 (10)C21—C20A—H20A125.6
C29A—C30A—S6A121.2 (10)N2A—C18A—C19A124.6 (6)
C31—C30A—S6A111.3 (7)N2A—C18A—S3A114.8 (5)
C38A—C37—C36129.7 (8)C19A—C18A—S3A120.6 (5)
C36—C37—C41B99.6 (7)C16A—S3A—C18A90.0 (3)
C38A—C37—H37115.2C22—S4A—C19A91.9 (3)
C36—C37—H37115.2C18A—N2A—C17A110.5 (5)
C44—C43—C42116.0 (5)C17A—C12A—C13122.1 (16)
C44—C43—H43122.0C17A—C12A—H12A119.0
C42—C43—H43122.0C13—C12A—H12A119.0
C35—C36—C37117.5 (5)C13—S4B—C19B91.0 (16)
C35—C36—H36121.3C16B—C20B—C21118.1 (19)
C37—C36—H36121.3C16B—C20B—H20B121.0
C32—C33—C23B107.2 (12)C21—C20B—H20B121.0
C32—C33—S6A118.2 (7)C20B—C16B—C17B123 (2)
C32—C33—H33120.9C20B—C16B—S3B126 (2)
S6A—C33—H33120.9C17B—C16B—S3B110.9 (15)
C44—S8A—C41A91.3 (5)C18B—S3B—C16B88.8 (10)
C39B—C34B—C44131.3 (17)N2B—C18B—C19B127 (3)
C39B—C34B—H34B114.3N2B—C18B—S3B117.0 (19)
C44—C34B—H34B114.3C19B—C18B—S3B116 (2)
C38B—C42—C43133.6 (8)C18B—N2B—C17B110 (2)
C43—C42—C41A104.7 (6)C16B—C17B—C12B110 (2)
C43—C42—H42127.7C16B—C17B—N2B113.2 (19)
C41A—C42—H42127.7C12B—C17B—N2B137 (2)
C40A—C41A—C42129.5 (11)C18B—C19B—C15138 (3)
C40A—C41A—S8A120.2 (10)C18B—C19B—S4B114 (2)
C42—C41A—S8A109.9 (6)C15—C19B—S4B108.1 (15)
C37—C38A—C39A115.2 (9)C22—C12B—C17B134 (2)
C37—C38A—S7A133.6 (8)C22—C12B—H12B112.8
C39A—C38A—S7A111.2 (7)C17B—C12B—H12B112.8
N4A—C40A—C41A122.9 (10)C14—C13—C12A116.5 (10)
N4A—C40A—S7A116.2 (8)C14—C13—S4B121.5 (9)
C41A—C40A—S7A120.8 (9)C14—C13—H13121.8
C42—C38B—C39B116.7 (10)C12A—C13—H13121.8
C42—C38B—S7B135.1 (9)C13—C14—C15120.2 (5)
C39B—C38B—S7B108.2 (8)C13—C14—H14119.9
N4B—C40B—C41B124.9 (12)C15—C14—H14119.9
N4B—C40B—S7B115.6 (9)C16A—C15—C14121.6 (6)
C41B—C40B—S7B119.5 (10)C14—C15—C19B99.0 (11)
C34B—C39B—N4B133.6 (14)C16A—C15—H15119.2
C34B—C39B—C38B111.6 (13)C14—C15—H15119.2
N4B—C39B—C38B114.8 (9)C22—C21—C20B123.6 (10)
C34A—C39A—C38A117.7 (12)C22—C21—C20A112.0 (5)
C34A—C39A—N4A128.4 (12)C22—C21—H21124.0
C38A—C39A—N4A113.9 (9)C20A—C21—H21124.0
C40B—C41B—C37129.0 (13)C21—C22—C12B107.9 (13)
C40B—C41B—S8B117.5 (12)C21—C22—S4A115.6 (4)
C37—C41B—S8B113.4 (8)C21—C22—H22122.2
C36—C35—C34A111.8 (9)S4A—C22—H22122.2
C36—C35—S8B120.5 (5)
C11—C10—C9—C5B5 (2)C32—C33—S6A—C30A0.0 (7)
C11—C10—C9—C8A1.1 (8)C29A—C30A—S6A—C33179.5 (7)
C7A—S1A—C5A—C4177.7 (6)C31—C30A—S6A—C330.5 (7)
C7A—S1A—C5A—C6A0.2 (4)C38A—C39A—C34A—C350 (5)
C6A—C5A—C4—C33.1 (9)N4A—C39A—C34A—C35179 (3)
S1A—C5A—C4—C3179.2 (5)C36—C35—C34A—C39A1 (5)
C5A—C4—C3—C21.6 (8)C31—C27B—C28B—C23B4 (2)
C8B—C4—C3—C21.3 (16)S5B—C27B—C28B—C23B177.2 (16)
C4—C5A—C6A—N1A178.0 (5)C31—C27B—C28B—N3B178.0 (16)
S1A—C5A—C6A—N1A0.2 (6)S5B—C27B—C28B—N3B0.3 (18)
C4—C5A—C6A—C1A3.4 (11)C29B—N3B—C28B—C23B177 (3)
S1A—C5A—C6A—C1A178.5 (7)C29B—N3B—C28B—C27B1 (3)
C8B—S2B—C2—C31.4 (13)C27B—C28B—C23B—C337 (5)
C4—C3—C2—S2B2.1 (18)N3B—C28B—C23B—C33176 (3)
C4—C3—C2—C1A0.1 (9)C32—C33—C23B—C28B6 (5)
C24—C25—C26—C27A0.9 (9)C9—C10—C11—C1B5 (2)
C24—C25—C26—C30B0.5 (7)C9—C10—C11—S2A0.4 (9)
C26—C25—C24—C23A5.4 (18)C8A—S2A—C11—C101.4 (6)
C26—C25—C24—S6B0.9 (9)C10—C9—C8A—C7A178.9 (6)
C28A—C23A—C24—C2510 (3)C10—C9—C8A—S2A2.0 (6)
C30B—S6B—C24—C250.8 (9)C11—S2A—C8A—C92.0 (5)
C29A—N3A—C28A—C27A4 (3)C11—S2A—C8A—C7A178.9 (5)
C29A—N3A—C28A—C23A173.6 (18)C9—C8A—C7A—N1A179.1 (5)
C24—C23A—C28A—N3A173.7 (19)S2A—C8A—C7A—N1A0.1 (7)
C24—C23A—C28A—C27A9 (2)C9—C8A—C7A—S1A0.1 (8)
C25—C26—C27A—C28A0.5 (11)S2A—C8A—C7A—S1A178.9 (3)
C25—C26—C27A—S5A179.4 (6)C5A—S1A—C7A—N1A0.1 (4)
N3A—C28A—C27A—C26177.8 (14)C5A—S1A—C7A—C8A179.1 (4)
C23A—C28A—C27A—C264.8 (16)C8A—C7A—N1A—C6A179.0 (5)
N3A—C28A—C27A—S5A2.2 (16)S1A—C7A—N1A—C6A0.0 (6)
C23A—C28A—C27A—S5A175.2 (13)C5A—C6A—N1A—C7A0.2 (6)
C29A—S5A—C27A—C26179.6 (8)C1A—C6A—N1A—C7A178.5 (7)
C29A—S5A—C27A—C28A0.3 (7)C5B—S1B—C7B—N1B0.1 (16)
C28A—N3A—C29A—C30A179.8 (12)C5B—S1B—C7B—C8B179.2 (19)
C28A—N3A—C29A—S5A3 (3)C10—C11—C1B—C6B6 (4)
C27A—S5A—C29A—N3A1.8 (16)C8B—C7B—N1B—C6B179 (2)
C27A—S5A—C29A—C30A178.7 (7)S1B—C7B—N1B—C6B0 (2)
C27B—S5B—C29B—N3B2.2 (17)C11—C1B—C6B—C5B5 (4)
C27B—S5B—C29B—C30B177.2 (10)C11—C1B—C6B—N1B175 (4)
C30B—C29B—N3B—C28B177.2 (13)C7B—N1B—C6B—C5B0.0 (19)
S5B—C29B—N3B—C28B2 (3)C7B—N1B—C6B—C1B179.5 (10)
N3B—C29B—C30B—S6B4 (2)C3—C4—C8B—C7B177 (3)
S5B—C29B—C30B—S6B175.3 (8)C3—C4—C8B—S2B0.4 (16)
N3B—C29B—C30B—C26175.4 (18)N1B—C7B—C8B—C4175 (3)
S5B—C29B—C30B—C265.2 (15)S1B—C7B—C8B—C46 (4)
C24—S6B—C30B—C29B179.1 (9)N1B—C7B—C8B—S2B2 (2)
C24—S6B—C30B—C260.4 (9)S1B—C7B—C8B—S2B177.3 (14)
C25—C26—C30B—C29B179.5 (10)C2—S2B—C8B—C40.6 (15)
C25—C26—C30B—S6B0.0 (9)C2—S2B—C8B—C7B177 (2)
N3A—C29A—C30A—C31172.2 (17)C10—C9—C5B—C6B4 (3)
S5A—C29A—C30A—C314.5 (11)C10—C9—C5B—S1B179.4 (11)
N3A—C29A—C30A—S6A8.9 (19)C1B—C6B—C5B—C94 (3)
S5A—C29A—C30A—S6A174.4 (5)N1B—C6B—C5B—C9177 (3)
C32—C31—C30A—C29A179.8 (7)C1B—C6B—C5B—S1B179.6 (12)
C32—C31—C30A—S6A0.8 (6)N1B—C6B—C5B—S1B0.1 (17)
C38A—C37—C36—C352.4 (11)C7B—S1B—C5B—C9176 (3)
C41B—C37—C36—C350.4 (10)C7B—S1B—C5B—C6B0.1 (14)
C44—C43—C42—C38B0.4 (13)C3—C2—C1A—C6A0.4 (13)
C44—C43—C42—C41A1.6 (8)N1A—C6A—C1A—C2179.4 (7)
C43—C42—C41A—C40A175.3 (9)C5A—C6A—C1A—C22.0 (14)
C43—C42—C41A—S8A2.0 (8)C15—C16A—C17A—C12A2 (2)
C44—S8A—C41A—C40A175.6 (8)S3A—C16A—C17A—C12A177.7 (19)
C44—S8A—C41A—C421.6 (8)C15—C16A—C17A—N2A179.5 (6)
C36—C37—C38A—C39A3.1 (15)S3A—C16A—C17A—N2A0.3 (8)
C36—C37—C38A—S7A178.7 (6)C18A—C19A—C20A—C21174.8 (6)
C39A—N4A—C40A—C41A177.3 (10)S4A—C19A—C20A—C215.3 (6)
C39A—N4A—C40A—S7A1.2 (12)C20A—C19A—C18A—N2A178.5 (6)
C42—C41A—C40A—N4A178.8 (9)S4A—C19A—C18A—N2A1.6 (9)
S8A—C41A—C40A—N4A6.2 (14)C20A—C19A—C18A—S3A2.1 (9)
C42—C41A—C40A—S7A0.4 (13)S4A—C19A—C18A—S3A177.9 (3)
S8A—C41A—C40A—S7A172.2 (6)C15—C16A—S3A—C18A179.2 (7)
C43—C42—C38B—C39B3.2 (17)C17A—C16A—S3A—C18A0.0 (5)
C43—C42—C38B—S7B174.1 (7)N2A—C18A—S3A—C16A0.3 (6)
C39B—N4B—C40B—C41B177.5 (13)C19A—C18A—S3A—C16A179.3 (5)
C39B—N4B—C40B—S7B2.3 (13)C20A—C19A—S4A—C224.1 (5)
C44—C34B—C39B—N4B172 (3)C18A—C19A—S4A—C22175.9 (5)
C44—C34B—C39B—C38B8 (6)C19A—C18A—N2A—C17A179.1 (6)
C40B—N4B—C39B—C34B178 (3)S3A—C18A—N2A—C17A0.5 (8)
C40B—N4B—C39B—C38B2.7 (17)C12A—C17A—N2A—C18A177 (2)
C42—C38B—C39B—C34B1 (3)C16A—C17A—N2A—C18A0.5 (9)
S7B—C38B—C39B—C34B179 (2)C16A—C17A—C12A—C134 (4)
C42—C38B—C39B—N4B180.0 (9)N2A—C17A—C12A—C13177.9 (19)
S7B—C38B—C39B—N4B1.9 (15)C21—C20B—C16B—C17B20 (3)
C37—C38A—C39A—C34A2 (3)C21—C20B—C16B—S3B170.4 (16)
S7A—C38A—C39A—C34A180 (2)C20B—C16B—S3B—C18B168 (2)
C37—C38A—C39A—N4A177.3 (9)C17B—C16B—S3B—C18B2.7 (18)
S7A—C38A—C39A—N4A1.3 (16)C16B—S3B—C18B—N2B3 (2)
C40A—N4A—C39A—C34A179 (3)C16B—S3B—C18B—C19B178.5 (19)
C40A—N4A—C39A—C38A1.6 (16)C19B—C18B—N2B—C17B179 (2)
N4B—C40B—C41B—C37179.4 (12)S3B—C18B—N2B—C17B3 (3)
S7B—C40B—C41B—C370 (2)C20B—C16B—C17B—C12B9 (4)
N4B—C40B—C41B—S8B2 (2)S3B—C16B—C17B—C12B179 (2)
S7B—C40B—C41B—S8B177.6 (10)C20B—C16B—C17B—N2B169 (2)
C36—C37—C41B—C40B178.4 (15)S3B—C16B—C17B—N2B2 (3)
C36—C37—C41B—S8B1.0 (14)C18B—N2B—C17B—C16B1 (3)
C37—C36—C35—C34A0 (2)C18B—N2B—C17B—C12B176 (4)
C37—C36—C35—S8B0.5 (11)N2B—C18B—C19B—C15177 (2)
C39B—C34B—C44—C4311 (5)S3B—C18B—C19B—C151 (4)
C42—C43—C44—C34B6 (2)N2B—C18B—C19B—S4B6 (4)
C42—C43—C44—S8A0.4 (9)S3B—C18B—C19B—S4B176.5 (18)
C41A—S8A—C44—C430.8 (8)C13—S4B—C19B—C18B179 (2)
C42—C38B—S7B—C40B178.0 (11)C13—S4B—C19B—C153 (2)
C39B—C38B—S7B—C40B0.6 (10)C16B—C17B—C12B—C225 (6)
N4B—C40B—S7B—C38B1.0 (9)N2B—C17B—C12B—C22179 (3)
C41B—C40B—S7B—C38B178.8 (11)C17A—C12A—C13—C144 (4)
C37—C38A—S7A—C40A177.7 (10)C19B—S4B—C13—C144 (2)
C39A—C38A—S7A—C40A0.5 (10)C12A—C13—C14—C151 (2)
N4A—C40A—S7A—C38A0.5 (8)S4B—C13—C14—C154 (2)
C41A—C40A—S7A—C38A178.1 (8)C17A—C16A—C15—C141.4 (11)
C36—C35—S8B—C41B0.9 (12)S3A—C16A—C15—C14179.5 (6)
C40B—C41B—S8B—C35178.8 (13)C13—C14—C15—C16A1.6 (10)
C37—C41B—S8B—C351.1 (14)C13—C14—C15—C19B0.7 (12)
C23B—C33—C32—C311.8 (16)C18B—C19B—C15—C14179 (3)
S6A—C33—C32—C310.7 (9)S4B—C19B—C15—C141.9 (19)
C27B—C31—C32—C331.1 (10)C16B—C20B—C21—C2221 (3)
C30A—C31—C32—C330.9 (7)C19A—C20A—C21—C224.1 (7)
C32—C31—C27B—C28B2.8 (15)C20B—C21—C22—C12B9 (2)
C32—C31—C27B—S5B179.2 (6)C20A—C21—C22—S4A1.1 (8)
C29B—S5B—C27B—C31177.0 (10)C17B—C12B—C22—C214 (5)
C29B—S5B—C27B—C28B1.3 (8)C19A—S4A—C22—C211.8 (6)
2-(Thiophen-2-yl)-1,3-benzothiazole (3) top
Crystal data top
C11H7NS2Z = 8
Mr = 217.26F(000) = 896.0
Triclinic, P1Dx = 1.426 Mg m3
a = 12.5339 (3) ÅCu Kα radiation, λ = 1.54178 Å
b = 13.5178 (4) ÅCell parameters from 2578 reflections
c = 14.4107 (4) Åθ = 3.6–64.7°
α = 117.741 (2)°µ = 4.39 mm1
β = 92.687 (2)°T = 296 K
γ = 106.548 (2)°Prism, colourless
V = 2024.60 (11) Å30.12 × 0.10 × 0.08 mm
Data collection top
Bruker APEXII CCD
diffractometer
3799 reflections with I > 2σ(I)
CCD scansRint = 0.103
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 67.2°, θmin = 3.6°
Tmin = 0.501, Tmax = 0.704h = 1414
23870 measured reflectionsk = 1516
7091 independent reflectionsl = 1613
Refinement top
Refinement on F21573 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.064H-atom parameters constrained
wR(F2) = 0.207 w = 1/[σ2(Fo2) + (0.1156P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max < 0.001
7091 reflectionsΔρmax = 0.41 e Å3
796 parametersΔρmin = 0.21 e Å3
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. Refined as a 2-component inversion twin.

All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
S7A0.87903 (16)0.30271 (15)0.56972 (17)0.0750 (5)0.740 (2)
S8A1.1401 (4)0.2437 (4)0.3750 (4)0.0850 (9)0.740 (2)
C34A0.9739 (16)0.0914 (16)0.6419 (17)0.069 (3)0.740 (2)
H34A1.02590.05210.62140.083*0.740 (2)
C34B1.124 (4)0.248 (4)0.358 (4)0.083 (6)0.260 (2)
H34B1.15750.18980.33940.100*0.260 (2)
S1A0.51379 (16)0.1683 (2)0.10136 (17)0.0730 (5)0.895 (2)
S2A0.15198 (15)0.0100 (2)0.06412 (14)0.0900 (6)0.895 (2)
S3A0.5124 (2)0.6704 (3)0.0727 (3)0.0630 (6)0.664 (2)
C12B0.187 (3)0.624 (2)0.084 (3)0.083 (8)0.336 (2)
H12B0.16160.68440.08030.100*0.336 (2)
S5A0.4797 (2)0.4902 (2)0.2295 (2)0.0700 (6)0.709 (2)
C23B0.149 (3)0.432 (2)0.074 (3)0.081 (8)0.291 (2)
H23B0.11260.48690.08540.097*0.291 (2)
S8B0.9722 (12)0.0994 (14)0.6301 (13)0.088 (3)0.260 (2)
C431.0751 (6)0.3714 (4)0.3189 (4)0.1033 (18)
H431.07200.41380.28390.124*
C421.0042 (5)0.3650 (5)0.3888 (5)0.0937 (15)
H420.94960.40120.40760.112*
C41A1.0328 (9)0.2880 (7)0.4285 (7)0.074 (2)0.740 (2)
C40A0.9832 (7)0.2541 (5)0.5058 (6)0.0663 (14)0.740 (2)
N4A1.0189 (6)0.1840 (5)0.5274 (6)0.0650 (14)0.740 (2)
C39A0.9561 (5)0.1664 (5)0.6010 (5)0.0569 (13)0.740 (2)
C350.9067 (5)0.0825 (4)0.7146 (4)0.0838 (14)
H350.91340.03540.74370.101*
C360.8319 (4)0.1418 (4)0.7430 (4)0.0845 (14)
H360.78820.13510.79150.101*
C370.8205 (4)0.2103 (4)0.7012 (5)0.0891 (14)
H370.76910.25030.72240.107*
C441.1488 (5)0.3122 (4)0.3050 (4)0.0917 (15)
H441.19980.31030.26000.110*
C30.6938 (4)0.4163 (4)0.4025 (5)0.0896 (14)
H30.76720.46840.44000.108*
C40.6719 (4)0.3455 (4)0.2914 (5)0.0815 (13)
H40.73000.35240.25450.098*
C5A0.5650 (4)0.2659 (5)0.2365 (4)0.0638 (12)0.895 (2)
C7A0.3791 (4)0.1255 (4)0.1259 (4)0.0596 (11)0.895 (2)
C8A0.2831 (4)0.0371 (4)0.0392 (4)0.0628 (12)0.895 (2)
C90.2800 (4)0.0183 (4)0.0714 (4)0.0766 (12)
H90.34260.00530.10190.092*
C100.1706 (4)0.0954 (4)0.1291 (4)0.0859 (13)
H100.15170.14010.20360.103*
C110.0960 (5)0.0989 (5)0.0680 (5)0.0936 (15)
H110.01950.14620.09550.112*
C6A0.4785 (4)0.2603 (4)0.2920 (4)0.0594 (11)0.895 (2)
C1A0.5027 (8)0.3373 (15)0.4071 (6)0.077 (3)0.895 (2)
H1A0.44480.33550.44510.092*0.895 (2)
C20.6072 (5)0.4096 (5)0.4572 (5)0.0933 (15)
H20.62330.45760.53150.112*
N1A0.3723 (4)0.1799 (5)0.2278 (4)0.0643 (12)0.895 (2)
C210.1790 (4)0.4307 (5)0.1847 (5)0.0957 (16)
H210.15150.35220.24080.115*
C200.2838 (4)0.4796 (4)0.1149 (4)0.0721 (11)
H200.33590.44200.11660.086*
C19B0.5331 (18)0.8662 (19)0.1992 (19)0.061 (4)0.336 (2)
C130.6319 (5)1.0579 (4)0.3336 (4)0.0895 (14)
H130.65741.13970.38050.107*
C140.7037 (4)0.9971 (4)0.3199 (4)0.0864 (13)
H140.77651.03480.36300.104*
C16A0.5720 (6)0.8168 (6)0.1771 (5)0.0596 (15)0.664 (2)
C150.6680 (4)0.8764 (4)0.2402 (4)0.0734 (11)
H150.71960.83710.23350.088*
C220.1195 (4)0.5062 (6)0.1647 (5)0.1085 (18)
H220.04980.48340.20810.130*
N3B0.3191 (18)0.595 (2)0.2329 (18)0.065 (4)0.291 (2)
C29A0.3545 (6)0.5166 (6)0.2086 (6)0.0622 (14)0.709 (2)
C250.6782 (5)0.8174 (5)0.4643 (4)0.0888 (14)
H250.75280.85510.50350.107*
C260.6412 (5)0.7004 (5)0.3869 (4)0.0810 (13)
H260.69440.66230.37470.097*
C27A0.5410 (7)0.6376 (7)0.3292 (7)0.0706 (18)0.709 (2)
C240.6040 (5)0.8791 (5)0.4839 (5)0.0954 (15)
H240.62510.95870.53690.114*
C330.0862 (5)0.3191 (6)0.0094 (5)0.1116 (19)
H330.01620.29390.05350.134*
C320.1463 (5)0.2475 (5)0.0259 (5)0.1028 (18)
H320.12160.16890.08160.123*
N2A0.3891 (7)0.8036 (8)0.1159 (7)0.0591 (18)0.664 (2)
C19A0.2954 (7)0.6052 (8)0.0365 (7)0.061 (2)0.664 (2)
C18A0.3865 (6)0.6957 (6)0.0493 (6)0.0573 (14)0.664 (2)
S3B0.4679 (4)0.6343 (5)0.0429 (5)0.0638 (13)0.336 (2)
C18B0.4464 (11)0.7690 (12)0.1109 (11)0.052 (2)0.336 (2)
C17B0.2828 (12)0.6612 (15)0.0114 (13)0.061 (3)0.336 (2)
N2B0.3511 (14)0.7752 (16)0.0759 (13)0.055 (3)0.336 (2)
C29B0.4150 (14)0.5936 (15)0.2672 (12)0.062 (3)0.291 (2)
S6A0.1424 (3)0.4518 (3)0.0917 (4)0.0843 (9)0.709 (2)
S6B0.4862 (19)0.8226 (16)0.4275 (19)0.089 (4)0.291 (2)
N3A0.3538 (8)0.6222 (8)0.2712 (8)0.070 (2)0.709 (2)
S7B0.9034 (4)0.3217 (4)0.5182 (5)0.0711 (14)0.260 (2)
N4B1.0418 (19)0.212 (2)0.4968 (18)0.079 (4)0.260 (2)
C38B1.0064 (19)0.3268 (19)0.4458 (17)0.079 (4)0.260 (2)
C39B1.064 (2)0.256 (2)0.427 (2)0.078 (4)0.260 (2)
C16B0.3348 (13)0.5752 (14)0.0425 (14)0.059 (3)0.336 (2)
C38A0.8778 (9)0.2223 (10)0.6336 (9)0.0762 (18)0.740 (2)
C30A0.2617 (6)0.4174 (7)0.1204 (7)0.0652 (17)0.709 (2)
C41B0.902 (3)0.201 (3)0.626 (3)0.085 (5)0.260 (2)
C17A0.4931 (8)0.8765 (8)0.1883 (9)0.058 (2)0.664 (2)
C28A0.4631 (6)0.6952 (6)0.3426 (6)0.0593 (15)0.709 (2)
C30B0.5212 (15)0.683 (2)0.3518 (19)0.076 (5)0.291 (2)
S5B0.4269 (5)0.4495 (6)0.1972 (6)0.0683 (14)0.291 (2)
C28B0.2527 (11)0.4838 (15)0.1438 (13)0.062 (3)0.291 (2)
C310.2486 (4)0.3003 (4)0.0470 (5)0.0799 (13)
H310.30070.26310.04690.096*
C27B0.3152 (13)0.4126 (14)0.1328 (16)0.086 (5)0.291 (2)
C40B0.966 (2)0.229 (2)0.5478 (17)0.079 (4)0.260 (2)
C12A0.5205 (17)0.9982 (17)0.278 (2)0.084 (6)0.664 (2)
H12A0.46521.03350.29590.101*0.664 (2)
S4A0.1764 (5)0.6352 (4)0.0629 (5)0.0947 (14)0.664 (2)
S4B0.5127 (9)1.0003 (10)0.2591 (13)0.084 (2)0.336 (2)
C23A0.489 (3)0.811 (2)0.415 (2)0.071 (4)0.709 (2)
H23A0.43440.84730.42220.086*0.709 (2)
S1B0.4717 (14)0.134 (2)0.0704 (17)0.079 (4)0.105 (2)
C1B0.146 (3)0.005 (6)0.034 (3)0.090 (14)0.105 (2)
H1B0.09260.01650.07410.108*0.105 (2)
C5B0.3311 (18)0.054 (3)0.0245 (16)0.063 (5)0.105 (2)
N1B0.336 (3)0.147 (4)0.197 (2)0.058 (6)0.105 (2)
C7B0.449 (2)0.194 (3)0.2000 (18)0.067 (6)0.105 (2)
C6B0.257 (2)0.067 (3)0.093 (2)0.063 (5)0.105 (2)
C8B0.548 (2)0.285 (4)0.2849 (16)0.076 (9)0.105 (2)
S2B0.483 (2)0.314 (4)0.3901 (18)0.097 (7)0.105 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S7A0.0780 (11)0.0606 (9)0.0774 (13)0.0324 (8)0.0033 (9)0.0246 (9)
S8A0.1010 (16)0.0810 (14)0.083 (2)0.0325 (13)0.0155 (16)0.0484 (14)
C34A0.109 (8)0.054 (5)0.075 (8)0.050 (5)0.021 (5)0.044 (6)
C34B0.117 (16)0.076 (13)0.060 (13)0.040 (10)0.014 (11)0.032 (9)
S1A0.0689 (11)0.0850 (15)0.0695 (12)0.0294 (10)0.0281 (9)0.0393 (10)
S2A0.0727 (9)0.1123 (12)0.0754 (11)0.0158 (9)0.0190 (8)0.0483 (10)
S3A0.0599 (15)0.0598 (16)0.0671 (17)0.0268 (12)0.0140 (12)0.0266 (13)
C12B0.071 (11)0.107 (9)0.076 (14)0.051 (8)0.015 (9)0.038 (8)
S5A0.0716 (14)0.0735 (15)0.0812 (16)0.0415 (12)0.0223 (12)0.0415 (13)
C23B0.079 (12)0.094 (9)0.096 (16)0.045 (9)0.022 (10)0.059 (8)
S8B0.092 (6)0.087 (7)0.070 (5)0.024 (4)0.032 (4)0.031 (5)
C430.164 (6)0.069 (3)0.067 (3)0.031 (3)0.004 (4)0.034 (3)
C420.099 (4)0.079 (3)0.069 (4)0.037 (3)0.003 (3)0.009 (3)
C41A0.105 (7)0.042 (6)0.044 (4)0.008 (4)0.002 (4)0.009 (4)
C40A0.069 (4)0.042 (3)0.065 (4)0.018 (3)0.007 (3)0.011 (3)
N4A0.072 (4)0.046 (3)0.068 (4)0.025 (3)0.000 (3)0.020 (2)
C39A0.074 (4)0.035 (3)0.055 (3)0.013 (2)0.001 (3)0.022 (3)
C350.114 (4)0.064 (3)0.064 (3)0.019 (3)0.021 (3)0.031 (2)
C360.077 (3)0.079 (3)0.068 (3)0.015 (3)0.018 (3)0.020 (3)
C370.071 (3)0.071 (3)0.089 (4)0.027 (3)0.001 (3)0.012 (3)
C440.125 (4)0.070 (3)0.070 (4)0.020 (3)0.018 (3)0.035 (3)
C30.077 (3)0.071 (3)0.094 (4)0.011 (2)0.003 (3)0.031 (3)
C40.075 (3)0.076 (3)0.091 (4)0.024 (2)0.020 (3)0.040 (3)
C5A0.072 (3)0.061 (3)0.070 (3)0.029 (2)0.020 (2)0.037 (3)
C7A0.071 (3)0.067 (3)0.058 (3)0.031 (2)0.020 (2)0.039 (2)
C8A0.063 (3)0.066 (3)0.069 (3)0.024 (2)0.014 (2)0.040 (2)
C90.081 (3)0.080 (3)0.074 (3)0.030 (2)0.022 (2)0.040 (2)
C100.094 (3)0.085 (3)0.067 (3)0.023 (3)0.009 (3)0.034 (3)
C110.079 (3)0.094 (4)0.092 (4)0.013 (3)0.001 (3)0.046 (3)
C6A0.077 (3)0.056 (3)0.056 (3)0.030 (2)0.018 (2)0.032 (2)
C1A0.084 (4)0.067 (8)0.055 (4)0.019 (4)0.011 (3)0.016 (3)
C20.109 (4)0.077 (3)0.073 (3)0.026 (3)0.010 (3)0.026 (3)
N1A0.068 (3)0.064 (3)0.060 (3)0.021 (2)0.012 (2)0.031 (2)
C210.071 (3)0.088 (3)0.079 (4)0.004 (3)0.011 (3)0.018 (3)
C200.056 (2)0.071 (3)0.076 (3)0.014 (2)0.009 (2)0.031 (2)
C19B0.085 (9)0.058 (6)0.049 (7)0.024 (6)0.018 (7)0.032 (5)
C130.113 (4)0.067 (3)0.071 (3)0.027 (3)0.018 (3)0.023 (2)
C140.086 (3)0.078 (3)0.068 (3)0.012 (3)0.004 (3)0.026 (2)
C16A0.064 (3)0.069 (4)0.053 (4)0.030 (3)0.015 (3)0.032 (3)
C150.084 (3)0.068 (3)0.055 (3)0.017 (2)0.006 (2)0.027 (2)
C220.066 (3)0.144 (5)0.083 (4)0.028 (3)0.002 (3)0.038 (3)
N3B0.070 (9)0.079 (8)0.068 (11)0.041 (7)0.035 (6)0.042 (6)
C29A0.070 (3)0.069 (3)0.073 (4)0.037 (3)0.035 (3)0.046 (3)
C250.084 (3)0.101 (4)0.073 (3)0.018 (3)0.000 (3)0.046 (3)
C260.087 (3)0.092 (3)0.074 (3)0.039 (3)0.023 (3)0.044 (3)
C27A0.090 (4)0.075 (4)0.059 (5)0.042 (4)0.028 (3)0.034 (3)
C240.120 (4)0.073 (3)0.075 (4)0.027 (3)0.013 (3)0.027 (3)
C330.066 (3)0.152 (5)0.089 (4)0.011 (3)0.011 (3)0.053 (4)
C320.090 (4)0.089 (3)0.089 (4)0.001 (3)0.029 (3)0.029 (3)
N2A0.062 (5)0.070 (4)0.056 (5)0.031 (4)0.020 (3)0.034 (3)
C19A0.048 (4)0.076 (5)0.059 (4)0.024 (4)0.023 (4)0.032 (4)
C18A0.057 (3)0.060 (3)0.058 (4)0.018 (3)0.021 (3)0.031 (3)
S3B0.064 (3)0.057 (3)0.070 (3)0.027 (2)0.011 (2)0.028 (3)
C18B0.060 (6)0.060 (5)0.051 (6)0.023 (5)0.020 (4)0.037 (4)
C17B0.045 (6)0.086 (8)0.055 (7)0.033 (6)0.020 (4)0.031 (6)
N2B0.060 (8)0.067 (7)0.053 (9)0.033 (6)0.026 (5)0.035 (5)
C29B0.076 (7)0.071 (6)0.054 (7)0.034 (6)0.026 (5)0.038 (5)
S6A0.0629 (12)0.0996 (17)0.0865 (18)0.0343 (12)0.0198 (11)0.0396 (13)
S6B0.104 (5)0.066 (4)0.075 (6)0.033 (4)0.004 (5)0.017 (4)
N3A0.078 (5)0.073 (4)0.078 (6)0.042 (4)0.031 (4)0.043 (4)
S7B0.063 (2)0.061 (2)0.082 (4)0.027 (2)0.015 (2)0.027 (2)
N4B0.083 (10)0.064 (10)0.081 (11)0.023 (8)0.015 (7)0.031 (7)
C38B0.093 (11)0.043 (11)0.058 (10)0.009 (7)0.018 (8)0.000 (8)
C39B0.080 (11)0.048 (11)0.078 (10)0.008 (7)0.018 (8)0.019 (8)
C16B0.055 (7)0.065 (6)0.059 (7)0.025 (5)0.020 (6)0.029 (5)
C38A0.081 (5)0.052 (4)0.072 (5)0.022 (3)0.016 (3)0.016 (4)
C30A0.056 (4)0.076 (4)0.074 (4)0.008 (3)0.013 (3)0.053 (3)
C41B0.089 (13)0.050 (11)0.082 (11)0.015 (8)0.008 (8)0.031 (9)
C17A0.080 (5)0.057 (4)0.045 (4)0.029 (4)0.022 (4)0.029 (3)
C28A0.075 (4)0.061 (3)0.052 (4)0.030 (3)0.022 (3)0.032 (3)
C30B0.091 (9)0.070 (8)0.063 (10)0.017 (7)0.021 (8)0.037 (7)
S5B0.069 (3)0.072 (3)0.089 (4)0.040 (3)0.029 (3)0.050 (3)
C28B0.048 (6)0.088 (7)0.072 (8)0.022 (6)0.024 (5)0.057 (6)
C310.077 (3)0.080 (3)0.097 (4)0.026 (2)0.031 (3)0.054 (3)
C27B0.078 (10)0.087 (8)0.095 (11)0.028 (7)0.018 (7)0.047 (6)
C40B0.068 (9)0.055 (9)0.076 (10)0.006 (7)0.000 (7)0.014 (7)
C12A0.115 (7)0.070 (6)0.062 (10)0.032 (6)0.021 (6)0.028 (5)
S4A0.0711 (15)0.1112 (19)0.088 (3)0.0455 (14)0.0093 (17)0.0321 (15)
S4B0.106 (4)0.068 (3)0.065 (4)0.025 (3)0.015 (3)0.027 (3)
C23A0.087 (6)0.077 (8)0.066 (8)0.047 (6)0.028 (5)0.037 (6)
S1B0.071 (8)0.076 (10)0.091 (8)0.035 (7)0.035 (6)0.036 (7)
C1B0.062 (11)0.106 (19)0.084 (11)0.031 (15)0.018 (9)0.033 (16)
C5B0.068 (8)0.057 (9)0.076 (6)0.024 (8)0.019 (6)0.041 (8)
N1B0.065 (9)0.057 (14)0.075 (9)0.035 (10)0.014 (7)0.044 (10)
C7B0.069 (9)0.067 (12)0.079 (8)0.026 (10)0.016 (8)0.044 (10)
C6B0.068 (8)0.057 (9)0.076 (6)0.024 (8)0.019 (6)0.041 (8)
C8B0.078 (10)0.062 (14)0.082 (9)0.015 (13)0.007 (8)0.037 (13)
S2B0.096 (8)0.069 (12)0.089 (10)0.002 (8)0.016 (8)0.027 (10)
Geometric parameters (Å, º) top
S7A—C38A1.719 (8)C20—H200.9300
S7A—C40A1.739 (8)C19B—C18B1.42 (2)
S8A—C441.645 (6)C19B—S4B1.71 (2)
S8A—C41A1.699 (9)C19B—C151.71 (2)
C34A—C351.401 (17)C13—C141.346 (7)
C34A—C39A1.447 (12)C13—C12A1.377 (16)
C34A—H34A0.9300C13—S4B1.549 (13)
C34B—C39B1.27 (3)C13—H130.9300
C34B—C441.380 (19)C14—C151.405 (6)
C34B—H34B0.9300C14—H140.9300
S1A—C5A1.719 (6)C16A—C151.259 (8)
S1A—C7A1.732 (5)C16A—C17A1.416 (10)
S2A—C111.680 (6)C15—H150.9300
S2A—C8A1.705 (5)C22—S4A1.585 (8)
S3A—C16A1.737 (7)C22—H220.9300
S3A—C18A1.756 (7)N3B—C29B1.28 (3)
C12B—C17B1.36 (2)N3B—C28B1.409 (16)
C12B—C221.425 (19)C29A—N3A1.288 (11)
C12B—H12B0.9300C29A—C30A1.467 (10)
S5A—C27A1.728 (8)C25—C261.361 (7)
S5A—C29A1.748 (7)C25—C241.374 (7)
C23B—C28B1.376 (17)C25—H250.9300
C23B—C331.387 (17)C26—C27A1.275 (9)
C23B—H23B0.9300C26—C30B1.479 (17)
S8B—C351.566 (14)C26—H260.9300
S8B—C41B1.855 (18)C27A—C28A1.381 (9)
C43—C441.350 (7)C24—S6B1.45 (2)
C43—C421.391 (8)C24—C23A1.48 (3)
C43—H430.9300C24—H240.9300
C42—C38B1.158 (16)C33—C321.334 (8)
C42—C41A1.512 (10)C33—S6A1.609 (7)
C42—H420.9300C33—H330.9300
C41A—C40A1.489 (11)C32—C311.383 (8)
C40A—N4A1.302 (9)C32—H320.9300
N4A—C39A1.417 (9)N2A—C18A1.310 (11)
C39A—C38A1.375 (8)N2A—C17A1.393 (11)
C35—C361.359 (6)C19A—C18A1.412 (11)
C35—H350.9300C19A—S4A1.723 (10)
C36—C371.352 (7)S3B—C18B1.730 (15)
C36—H360.9300S3B—C16B1.751 (16)
C37—C38A1.279 (8)C18B—N2B1.31 (2)
C37—C41B1.515 (16)C17B—C16B1.397 (18)
C37—H370.9300C17B—N2B1.43 (2)
C44—H440.9300C29B—C30B1.51 (3)
C3—C21.378 (7)C29B—S5B1.785 (18)
C3—C41.392 (7)S6A—C30A1.772 (9)
C3—H30.9300S6B—C30B1.88 (3)
C4—C5A1.366 (7)N3A—C28A1.436 (11)
C4—C8B1.510 (17)S7B—C38B1.705 (15)
C4—H40.9300S7B—C40B1.83 (3)
C5A—C6A1.382 (6)N4B—C40B1.24 (3)
C7A—N1A1.322 (7)N4B—C39B1.393 (17)
C7A—C8A1.444 (7)C38B—C39B1.289 (17)
C8A—C91.404 (7)C30A—C311.388 (9)
C9—C5B1.256 (17)C41B—C40B1.531 (17)
C9—C101.389 (7)C17A—C12A1.466 (17)
C9—H90.9300C28A—C23A1.34 (3)
C10—C111.320 (6)S5B—C27B1.457 (14)
C10—H100.9300C28B—C27B1.365 (16)
C11—C1B1.37 (2)C31—C27B1.401 (14)
C11—H110.9300C31—H310.9300
C6A—N1A1.390 (6)C12A—H12A0.9300
C6A—C1A1.447 (8)C23A—H23A0.9300
C1A—C21.311 (9)S1B—C5B1.688 (18)
C1A—H1A0.9300S1B—C7B1.730 (19)
C2—S2B1.604 (17)C1B—C6B1.397 (19)
C2—H20.9300C1B—H1B0.9300
C21—C221.364 (7)C5B—C6B1.367 (19)
C21—C201.392 (7)N1B—C7B1.38 (4)
C21—H210.9300N1B—C6B1.46 (2)
C20—C16B1.174 (15)C7B—C8B1.458 (19)
C20—C19A1.496 (10)C8B—S2B1.690 (19)
C38A—S7A—C40A89.9 (3)S4A—C22—H22122.1
C44—S8A—C41A93.1 (4)C29B—N3B—C28B111.9 (18)
C35—C34A—C39A115.0 (11)N3A—C29A—C30A126.5 (7)
C35—C34A—H34A122.5N3A—C29A—S5A116.5 (7)
C39A—C34A—H34A122.5C30A—C29A—S5A116.9 (5)
C39B—C34B—C44130 (2)C26—C25—C24119.2 (5)
C39B—C34B—H34B115.1C26—C25—H25120.4
C44—C34B—H34B115.1C24—C25—H25120.4
C5A—S1A—C7A89.4 (3)C27A—C26—C25126.8 (6)
C11—S2A—C8A90.9 (3)C25—C26—C30B99.8 (10)
C16A—S3A—C18A90.0 (4)C27A—C26—H26116.6
C17B—C12B—C22128 (3)C25—C26—H26116.6
C17B—C12B—H12B115.8C26—C27A—C28A117.0 (7)
C22—C12B—H12B115.8C26—C27A—S5A132.9 (6)
C27A—S5A—C29A89.2 (4)C28A—C27A—S5A110.1 (6)
C28B—C23B—C33135 (2)C25—C24—S6B122.1 (8)
C28B—C23B—H23B112.3C25—C24—C23A115.7 (11)
C33—C23B—H23B112.3C25—C24—H24122.2
C35—S8B—C41B92.9 (8)C23A—C24—H24122.2
C44—C43—C42115.8 (5)C32—C33—C23B109.2 (11)
C44—C43—H43122.1C32—C33—S6A115.7 (5)
C42—C43—H43122.1C32—C33—H33122.2
C38B—C42—C43129.5 (9)S6A—C33—H33122.2
C43—C42—C41A106.9 (5)C33—C32—C31114.2 (5)
C43—C42—H42126.6C33—C32—H32122.9
C41A—C42—H42126.6C31—C32—H32122.9
C40A—C41A—C42128.9 (7)C18A—N2A—C17A113.3 (9)
C40A—C41A—S8A120.8 (6)C18A—C19A—C20129.6 (7)
C42—C41A—S8A110.2 (6)C18A—C19A—S4A119.6 (6)
N4A—C40A—C41A118.9 (9)C20—C19A—S4A110.8 (6)
N4A—C40A—S7A117.5 (7)N2A—C18A—C19A125.9 (8)
C41A—C40A—S7A123.6 (5)N2A—C18A—S3A113.6 (7)
C40A—N4A—C39A106.2 (8)C19A—C18A—S3A120.5 (6)
C38A—C39A—N4A118.8 (6)C18B—S3B—C16B88.9 (7)
C38A—C39A—C34A120.2 (9)N2B—C18B—C19B124.3 (16)
N4A—C39A—C34A121.0 (9)N2B—C18B—S3B117.3 (12)
C36—C35—C34A120.8 (6)C19B—C18B—S3B118.4 (12)
C36—C35—S8B114.1 (6)C12B—C17B—C16B112 (2)
C36—C35—H35119.6C12B—C17B—N2B132.5 (18)
C34A—C35—H35119.6C16B—C17B—N2B114.2 (13)
C37—C36—C35120.5 (5)C18B—N2B—C17B109.4 (14)
C37—C36—H36119.7N3B—C29B—C30B136.5 (19)
C35—C36—H36119.7N3B—C29B—S5B112.4 (14)
C38A—C37—C36122.6 (5)C30B—C29B—S5B111.1 (13)
C36—C37—C41B106.5 (9)C33—S6A—C30A90.1 (4)
C38A—C37—H37118.7C24—S6B—C30B86.2 (12)
C36—C37—H37118.7C29A—N3A—C28A109.5 (8)
C43—C44—C34B108.4 (13)C38B—S7B—C40B84.3 (8)
C43—C44—S8A114.0 (4)C40B—N4B—C39B120 (3)
C43—C44—H44123.0C42—C38B—C39B116.9 (16)
S8A—C44—H44123.0C42—C38B—S7B120.2 (14)
C2—C3—C4120.3 (5)C39B—C38B—S7B119.3 (15)
C2—C3—H3119.8C34B—C39B—C38B116.9 (18)
C4—C3—H3119.8C34B—C39B—N4B137 (2)
C5A—C4—C3120.0 (5)C38B—C39B—N4B105.6 (19)
C3—C4—C8B92.8 (8)C20—C16B—C17B117.8 (14)
C5A—C4—H4120.0C20—C16B—S3B132.0 (11)
C3—C4—H4120.0C17B—C16B—S3B110.1 (11)
C4—C5A—C6A119.3 (5)C37—C38A—C39A120.9 (7)
C4—C5A—S1A130.1 (4)C37—C38A—S7A131.4 (6)
C6A—C5A—S1A110.6 (4)C39A—C38A—S7A107.7 (6)
N1A—C7A—C8A123.9 (4)C31—C30A—C29A133.7 (7)
N1A—C7A—S1A115.0 (4)C31—C30A—S6A110.4 (6)
C8A—C7A—S1A121.1 (4)C29A—C30A—S6A115.7 (6)
C9—C8A—C7A128.0 (5)C37—C41B—C40B156.6 (19)
C9—C8A—S2A111.0 (4)C37—C41B—S8B106.0 (11)
C7A—C8A—S2A121.0 (4)C40B—C41B—S8B97.4 (16)
C5B—C9—C10138.7 (12)N2A—C17A—C16A113.1 (7)
C10—C9—C8A110.7 (4)N2A—C17A—C12A126.7 (10)
C10—C9—H9124.7C16A—C17A—C12A119.8 (10)
C8A—C9—H9124.7C23A—C28A—C27A122.5 (14)
C11—C10—C9113.5 (5)C23A—C28A—N3A122.9 (14)
C11—C10—H10123.3C27A—C28A—N3A114.6 (7)
C9—C10—H10123.3C26—C30B—C29B142.0 (19)
C10—C11—C1B107.3 (19)C26—C30B—S6B112.7 (15)
C10—C11—S2A113.9 (4)C29B—C30B—S6B105.0 (14)
C10—C11—H11123.1C27B—S5B—C29B85.7 (8)
S2A—C11—H11123.1C27B—C28B—C23B117.4 (16)
C5A—C6A—N1A114.5 (4)C27B—C28B—N3B103.7 (14)
C5A—C6A—C1A119.7 (5)C23B—C28B—N3B138.8 (17)
N1A—C6A—C1A125.8 (5)C32—C31—C30A109.6 (6)
C2—C1A—C6A119.1 (6)C32—C31—C27B138.9 (8)
C2—C1A—H1A120.4C32—C31—H31125.2
C6A—C1A—H1A120.4C30A—C31—H31125.2
C1A—C2—C3121.5 (6)C28B—C27B—C31104.7 (12)
C3—C2—S2B118.1 (8)C28B—C27B—S5B126.1 (12)
C1A—C2—H2119.2C31—C27B—S5B129.2 (12)
C3—C2—H2119.2N4B—C40B—C41B144 (3)
C7A—N1A—C6A110.5 (4)N4B—C40B—S7B109 (2)
C22—C21—C20115.1 (5)C41B—C40B—S7B107.3 (17)
C22—C21—H21122.5C13—C12A—C17A116.9 (15)
C20—C21—H21122.5C13—C12A—H12A121.6
C16B—C20—C21133.2 (9)C17A—C12A—H12A121.6
C21—C20—C19A105.8 (5)C22—S4A—C19A92.3 (4)
C21—C20—H20127.1C13—S4B—C19B89.5 (9)
C19A—C20—H20127.1C28A—C23A—C24119 (2)
C18B—C19B—S4B117.0 (15)C28A—C23A—H23A120.6
C18B—C19B—C15128.7 (16)C24—C23A—H23A120.6
S4B—C19B—C15113.2 (12)C5B—S1B—C7B89.3 (12)
C14—C13—C12A119.6 (9)C11—C1B—C6B137 (3)
C14—C13—S4B121.6 (5)C11—C1B—H1B111.7
C14—C13—H13120.2C6B—C1B—H1B111.7
C12A—C13—H13120.2C9—C5B—C6B111.8 (17)
C13—C14—C15119.6 (5)C9—C5B—S1B127.1 (19)
C13—C14—H14120.2C6B—C5B—S1B121.0 (18)
C15—C14—H14120.2C7B—N1B—C6B118 (3)
C15—C16A—C17A117.1 (7)N1B—C7B—C8B134 (2)
C15—C16A—S3A133.1 (6)N1B—C7B—S1B109.1 (18)
C17A—C16A—S3A109.8 (5)C8B—C7B—S1B117 (2)
C16A—C15—C14125.6 (6)C5B—C6B—C1B109 (2)
C14—C15—C19B95.5 (8)C5B—C6B—N1B102 (2)
C16A—C15—H15117.2C1B—C6B—N1B149 (3)
C14—C15—H15117.2C7B—C8B—C4136.3 (17)
C21—C22—C12B111.0 (14)C7B—C8B—S2B98.1 (15)
C21—C22—S4A115.9 (4)C4—C8B—S2B125.5 (14)
C21—C22—H22122.1C2—S2B—C8B83.1 (10)
C44—C43—C42—C38B9.0 (19)C40B—S7B—C38B—C42169 (2)
C44—C43—C42—C41A0.7 (7)C40B—S7B—C38B—C39B11 (3)
C43—C42—C41A—C40A179.1 (8)C44—C34B—C39B—C38B7 (9)
C43—C42—C41A—S8A1.3 (8)C44—C34B—C39B—N4B170 (4)
C44—S8A—C41A—C40A179.2 (7)C42—C38B—C39B—C34B9 (6)
C44—S8A—C41A—C421.2 (7)S7B—C38B—C39B—C34B168 (4)
C42—C41A—C40A—N4A178.6 (8)C42—C38B—C39B—N4B173 (2)
S8A—C41A—C40A—N4A3.8 (11)S7B—C38B—C39B—N4B14 (4)
C42—C41A—C40A—S7A1.3 (12)C40B—N4B—C39B—C34B172 (5)
S8A—C41A—C40A—S7A176.2 (5)C40B—N4B—C39B—C38B10 (4)
C38A—S7A—C40A—N4A0.5 (7)C21—C20—C16B—C17B4 (3)
C38A—S7A—C40A—C41A179.4 (8)C21—C20—C16B—S3B179.1 (9)
C41A—C40A—N4A—C39A179.1 (6)C12B—C17B—C16B—C2011 (4)
S7A—C40A—N4A—C39A0.8 (8)N2B—C17B—C16B—C20179.0 (13)
C40A—N4A—C39A—C38A0.7 (10)C12B—C17B—C16B—S3B172 (3)
C40A—N4A—C39A—C34A179.6 (12)N2B—C17B—C16B—S3B3 (2)
C35—C34A—C39A—C38A0 (2)C18B—S3B—C16B—C20178.6 (18)
C35—C34A—C39A—N4A179.6 (10)C18B—S3B—C16B—C17B1.4 (16)
C39A—C34A—C35—C360 (2)C36—C37—C38A—C39A0.9 (15)
C41B—S8B—C35—C361.5 (16)C36—C37—C38A—S7A179.9 (8)
C34A—C35—C36—C370.2 (13)N4A—C39A—C38A—C37178.9 (9)
S8B—C35—C36—C371.4 (9)C34A—C39A—C38A—C370.8 (17)
C35—C36—C37—C38A0.4 (10)N4A—C39A—C38A—S7A0.4 (11)
C35—C36—C37—C41B0.3 (17)C34A—C39A—C38A—S7A179.9 (11)
C42—C43—C44—C34B7 (3)C40A—S7A—C38A—C37179.3 (12)
C42—C43—C44—S8A0.2 (7)C40A—S7A—C38A—C39A0.0 (8)
C39B—C34B—C44—C4315 (7)N3A—C29A—C30A—C31179.8 (10)
C41A—S8A—C44—C430.9 (6)S5A—C29A—C30A—C311.7 (10)
C2—C3—C4—C5A2.3 (8)N3A—C29A—C30A—S6A5.4 (12)
C2—C3—C4—C8B2 (3)S5A—C29A—C30A—S6A173.1 (5)
C3—C4—C5A—C6A2.7 (8)C33—S6A—C30A—C310.5 (6)
C3—C4—C5A—S1A180.0 (5)C33—S6A—C30A—C29A175.6 (6)
C7A—S1A—C5A—C4177.3 (6)C36—C37—C41B—C40B176 (7)
C7A—S1A—C5A—C6A0.3 (4)C36—C37—C41B—S8B1 (2)
C5A—S1A—C7A—N1A0.1 (5)C35—S8B—C41B—C371 (2)
C5A—S1A—C7A—C8A179.6 (4)C35—S8B—C41B—C40B177.3 (19)
N1A—C7A—C8A—C9174.6 (5)C18A—N2A—C17A—C16A2.4 (15)
S1A—C7A—C8A—C95.0 (7)C18A—N2A—C17A—C12A175 (2)
N1A—C7A—C8A—S2A3.5 (7)C15—C16A—C17A—N2A179.5 (8)
S1A—C7A—C8A—S2A176.9 (3)S3A—C16A—C17A—N2A1.3 (13)
C11—S2A—C8A—C90.4 (4)C15—C16A—C17A—C12A6 (2)
C11—S2A—C8A—C7A177.9 (4)S3A—C16A—C17A—C12A174.4 (17)
C7A—C8A—C9—C10177.9 (5)C26—C27A—C28A—C23A2 (2)
S2A—C8A—C9—C100.4 (5)S5A—C27A—C28A—C23A179.9 (18)
C5B—C9—C10—C112 (3)C26—C27A—C28A—N3A176.4 (8)
C8A—C9—C10—C110.1 (6)S5A—C27A—C28A—N3A1.3 (12)
C9—C10—C11—C1B13 (4)C29A—N3A—C28A—C23A178.3 (19)
C9—C10—C11—S2A0.2 (6)C29A—N3A—C28A—C27A0.5 (14)
C8A—S2A—C11—C100.4 (5)C25—C26—C30B—C29B172 (3)
C4—C5A—C6A—N1A177.4 (5)C25—C26—C30B—S6B0.3 (17)
S1A—C5A—C6A—N1A0.4 (6)N3B—C29B—C30B—C26165 (3)
C4—C5A—C6A—C1A0.9 (13)S5B—C29B—C30B—C2615 (3)
S1A—C5A—C6A—C1A178.7 (11)N3B—C29B—C30B—S6B7 (3)
C5A—C6A—C1A—C21 (2)S5B—C29B—C30B—S6B173.2 (13)
N1A—C6A—C1A—C2179.5 (11)C24—S6B—C30B—C261 (2)
C6A—C1A—C2—C32 (2)C24—S6B—C30B—C29B174.0 (16)
C4—C3—C2—C1A0.0 (14)N3B—C29B—S5B—C27B2 (2)
C4—C3—C2—S2B3 (3)C30B—C29B—S5B—C27B177.5 (16)
C8A—C7A—N1A—C6A179.8 (4)C33—C23B—C28B—C27B1 (7)
S1A—C7A—N1A—C6A0.2 (6)C33—C23B—C28B—N3B176 (4)
C5A—C6A—N1A—C7A0.4 (7)C29B—N3B—C28B—C27B4 (3)
C1A—C6A—N1A—C7A178.5 (12)C29B—N3B—C28B—C23B178 (4)
C22—C21—C20—C16B2.5 (15)C33—C32—C31—C30A0.1 (7)
C22—C21—C20—C19A0.7 (7)C33—C32—C31—C27B5.3 (18)
C12A—C13—C14—C157.2 (19)C29A—C30A—C31—C32174.8 (7)
S4B—C13—C14—C153.6 (11)S6A—C30A—C31—C320.3 (7)
C18A—S3A—C16A—C15179.1 (7)C23B—C28B—C27B—C310 (4)
C18A—S3A—C16A—C17A0.0 (8)N3B—C28B—C27B—C31177.8 (18)
C17A—C16A—C15—C140.7 (12)C23B—C28B—C27B—S5B179 (3)
S3A—C16A—C15—C14178.3 (5)N3B—C28B—C27B—S5B3 (3)
C13—C14—C15—C16A0.5 (8)C32—C31—C27B—C28B3 (3)
C13—C14—C15—C19B2.1 (10)C32—C31—C27B—S5B176.8 (11)
C18B—C19B—C15—C14174 (2)C29B—S5B—C27B—C28B0 (2)
S4B—C19B—C15—C146.4 (16)C29B—S5B—C27B—C31180 (2)
C20—C21—C22—C12B8 (3)C39B—N4B—C40B—C41B176 (4)
C20—C21—C22—S4A2.5 (8)C39B—N4B—C40B—S7B3 (3)
C17B—C12B—C22—C2118 (6)C37—C41B—C40B—N4B173 (6)
C27A—S5A—C29A—N3A2.5 (9)S8B—C41B—C40B—N4B4 (5)
C27A—S5A—C29A—C30A176.1 (6)C37—C41B—C40B—S7B8 (8)
C24—C25—C26—C27A1.6 (10)S8B—C41B—C40B—S7B175.1 (14)
C24—C25—C26—C30B1.3 (11)C38B—S7B—C40B—N4B4.3 (19)
C25—C26—C27A—C28A3.5 (14)C38B—S7B—C40B—C41B176 (2)
C25—C26—C27A—S5A179.5 (6)C14—C13—C12A—C17A14 (3)
C29A—S5A—C27A—C26175.2 (10)N2A—C17A—C12A—C13174.4 (17)
C29A—S5A—C27A—C28A2.0 (8)C16A—C17A—C12A—C1313 (3)
C26—C25—C24—S6B2.4 (16)C21—C22—S4A—C19A2.6 (7)
C26—C25—C24—C23A1.3 (17)C18A—C19A—S4A—C22177.1 (7)
C28B—C23B—C33—C324 (7)C20—C19A—S4A—C222.1 (7)
C23B—C33—C32—C315 (3)C14—C13—S4B—C19B6.8 (15)
S6A—C33—C32—C310.5 (7)C18B—C19B—S4B—C13176.3 (18)
C21—C20—C19A—C18A178.0 (7)C15—C19B—S4B—C137.4 (17)
C21—C20—C19A—S4A1.1 (7)C27A—C28A—C23A—C240 (4)
C17A—N2A—C18A—C19A175.9 (9)N3A—C28A—C23A—C24179.0 (16)
C17A—N2A—C18A—S3A2.4 (12)C25—C24—C23A—C28A2 (3)
C20—C19A—C18A—N2A178.7 (8)C10—C11—C1B—C6B22 (11)
S4A—C19A—C18A—N2A2.2 (12)C10—C9—C5B—C6B5 (6)
C20—C19A—C18A—S3A3.2 (11)C10—C9—C5B—S1B177.5 (17)
S4A—C19A—C18A—S3A175.9 (5)C7B—S1B—C5B—C9179 (4)
C16A—S3A—C18A—N2A1.4 (7)C7B—S1B—C5B—C6B4 (5)
C16A—S3A—C18A—C19A177.0 (6)C6B—N1B—C7B—C8B171 (5)
S4B—C19B—C18B—N2B3 (3)C6B—N1B—C7B—S1B5 (5)
C15—C19B—C18B—N2B169.5 (18)C5B—S1B—C7B—N1B1 (4)
S4B—C19B—C18B—S3B176.0 (13)C5B—S1B—C7B—C8B176 (4)
C15—C19B—C18B—S3B9 (3)C9—C5B—C6B—C1B0 (7)
C16B—S3B—C18B—N2B0.9 (14)S1B—C5B—C6B—C1B177 (5)
C16B—S3B—C18B—C19B179.7 (15)C9—C5B—C6B—N1B176 (4)
C22—C12B—C17B—C16B19 (6)S1B—C5B—C6B—N1B7 (5)
C22—C12B—C17B—N2B175 (3)C11—C1B—C6B—C5B15 (12)
C19B—C18B—N2B—C17B178.4 (17)C11—C1B—C6B—N1B157 (7)
S3B—C18B—N2B—C17B3 (2)C7B—N1B—C6B—C5B7 (6)
C12B—C17B—N2B—C18B169 (4)C7B—N1B—C6B—C1B180 (9)
C16B—C17B—N2B—C18B4 (3)N1B—C7B—C8B—C4175 (5)
C28B—N3B—C29B—C30B176 (2)S1B—C7B—C8B—C42 (9)
C28B—N3B—C29B—S5B4 (3)N1B—C7B—C8B—S2B3 (8)
C32—C33—S6A—C30A0.5 (6)S1B—C7B—C8B—S2B179 (4)
C25—C24—S6B—C30B1.6 (18)C3—C4—C8B—C7B179 (7)
C30A—C29A—N3A—C28A176.4 (7)C3—C4—C8B—S2B1 (6)
S5A—C29A—N3A—C28A2.1 (12)C3—C2—S2B—C8B2 (4)
C43—C42—C38B—C39B18 (4)C7B—C8B—S2B—C2178 (4)
C43—C42—C38B—S7B176.1 (8)C4—C8B—S2B—C20 (6)
Trisodium bis(carboxymethoxy)bis(carboxylatomethoxy)calix[4]arene tris(carboxymethoxy)(carboxylatomethoxy)calix[4]arene–2-(thiophen-2-yl)-1,3-benzothiazole–dimethyl sulfoxide–water (1/1/2/2) (4) top
Crystal data top
3Na+·C36H32O122·C36H33O12·C11H7NS2·2C2H6OSF(000) = 3736
Mr = 1788.77Dx = 1.418 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 15.4853 (5) ÅCell parameters from 2593 reflections
b = 32.7646 (9) Åθ = 3.0–34.1°
c = 16.8635 (4) ŵ = 1.90 mm1
β = 101.633 (2)°T = 296 K
V = 8380.3 (4) Å3Plate, colourless
Z = 40.15 × 0.12 × 0.05 mm
Data collection top
Bruker APEXII CCD
diffractometer
4365 reflections with I > 2σ(I)
CCD scansRint = 0.156
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 66.5°, θmin = 2.7°
Tmin = 0.737, Tmax = 0.916h = 1817
47875 measured reflectionsk = 2938
14526 independent reflectionsl = 1919
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.101 w = 1/[σ2(Fo2) + (0.1691P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.360(Δ/σ)max = 0.048
S = 0.95Δρmax = 0.61 e Å3
14526 reflectionsΔρmin = 0.59 e Å3
1194 parametersExtinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1534 restraintsExtinction coefficient: 0.00052 (9)
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. Refined as a 2-component inversion twin.

All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na10.7799 (2)0.97697 (9)0.21402 (19)0.0636 (9)
O131.0265 (4)0.81568 (16)0.0361 (3)0.0594 (14)
Na30.9024 (2)0.80401 (9)0.10487 (19)0.0630 (9)
O190.8220 (4)0.74385 (16)0.1431 (3)0.0600 (15)
Na20.8299 (3)0.89466 (10)0.1262 (2)0.0766 (11)
O170.9639 (5)0.85677 (17)0.2021 (4)0.0771 (17)
O161.0207 (4)0.77923 (15)0.2077 (3)0.0568 (14)
O2W0.1374 (8)0.9749 (3)0.1397 (6)0.186 (5)
H2WA0.17500.95140.12950.280*
H2WB0.09910.97400.08550.280*
O200.8204 (5)0.80580 (19)0.2460 (4)0.0805 (18)
O1W0.5620 (7)0.8605 (3)0.2670 (6)0.167 (4)
H1WA0.59580.87160.31980.251*
H1WB0.58290.83200.26070.251*
O220.8272 (4)0.77961 (16)0.0256 (3)0.0616 (15)
O230.7590 (4)0.83207 (18)0.0680 (4)0.0714 (16)
O140.9061 (5)0.87475 (18)0.0241 (4)0.0786 (17)
O70.6240 (4)0.97807 (16)0.1870 (3)0.0636 (15)
O10.9038 (4)1.01783 (18)0.2858 (4)0.0719 (16)
O90.5850 (5)0.8909 (2)0.0576 (4)0.088 (2)
H9C0.61340.88040.02690.132*
O40.7667 (4)1.03043 (16)0.1219 (3)0.0656 (16)
O50.8769 (4)0.96629 (17)0.1224 (4)0.0725 (16)
O60.8874 (5)0.97622 (19)0.0055 (4)0.099 (2)
O100.7569 (4)0.96703 (16)0.3495 (3)0.0663 (16)
O110.7860 (5)0.90825 (17)0.2454 (4)0.0797 (18)
O120.8136 (5)0.86187 (19)0.3436 (4)0.095 (2)
H12C0.81880.84640.30660.142*
O20.9751 (6)0.9430 (2)0.3275 (5)0.115 (3)
O151.0036 (5)0.92294 (19)0.0035 (4)0.097 (2)
H15C0.96040.93780.00120.145*
C560.9810 (8)0.8855 (3)0.0166 (6)0.072 (3)
C551.0540 (7)0.8573 (2)0.0236 (6)0.078 (3)
H55A1.10030.86530.06870.094*
H55B1.07780.85840.02530.094*
C541.0787 (6)0.7878 (2)0.0027 (5)0.059 (2)
C491.0516 (7)0.7758 (3)0.0764 (5)0.063 (2)
C480.9604 (7)0.7871 (3)0.1235 (5)0.071 (2)
H48A0.96380.79540.17800.085*
H48B0.93710.80970.09730.085*
C800.8997 (7)0.7501 (3)0.1267 (5)0.065 (2)
C810.8386 (6)0.7462 (3)0.0764 (5)0.057 (2)
C760.7885 (7)0.7106 (3)0.0714 (5)0.066 (2)
C750.7362 (6)0.7051 (3)0.0078 (5)0.066 (2)
H75A0.68290.69000.02970.079*
H75B0.71930.73160.00990.079*
C710.7892 (6)0.6822 (3)0.0641 (5)0.057 (2)
C720.8332 (6)0.7018 (3)0.1333 (5)0.056 (2)
C730.7429 (7)0.7509 (3)0.1726 (6)0.077 (3)
H73A0.73250.72790.20560.092*
H73B0.69360.75260.12690.092*
C740.7465 (9)0.7890 (3)0.2214 (7)0.078 (3)
O210.6757 (5)0.8004 (2)0.2371 (5)0.107 (3)
C651.0060 (8)0.8450 (3)0.2658 (6)0.071 (3)
C641.0440 (6)0.8035 (2)0.2796 (5)0.065 (2)
H64A1.10760.80540.29530.078*
H64B1.02220.79050.32340.078*
C631.0717 (6)0.7429 (2)0.2129 (5)0.0519 (19)
C621.0402 (6)0.7085 (3)0.2450 (5)0.058 (2)
C660.9483 (6)0.7052 (2)0.2639 (5)0.062 (2)
H66A0.92400.73220.26810.075*
H66B0.95100.69110.31500.075*
C670.8904 (6)0.6814 (2)0.1952 (5)0.055 (2)
C820.7548 (7)0.8055 (3)0.0644 (5)0.074 (3)
H82A0.70700.78860.09300.088*
H82B0.77430.82300.10360.088*
C830.7229 (7)0.8306 (3)0.0041 (6)0.070 (2)
O240.6513 (5)0.8503 (2)0.0341 (4)0.099 (3)
C531.1560 (7)0.7734 (3)0.0517 (6)0.063 (2)
C571.1796 (6)0.7806 (3)0.1429 (5)0.068 (2)
H57A1.24280.78460.15950.081*
H57B1.15040.80510.15640.081*
C581.1519 (6)0.7449 (3)0.1868 (5)0.060 (2)
C591.2061 (7)0.7097 (3)0.1977 (5)0.071 (3)
H591.26030.70990.18180.085*
C601.1786 (7)0.6755 (3)0.2316 (6)0.077 (3)
H601.21490.65270.23940.093*
C611.0981 (7)0.6743 (3)0.2544 (5)0.074 (3)
H611.08100.65040.27660.089*
C521.2124 (7)0.7497 (3)0.0162 (6)0.075 (3)
H521.26580.74050.04660.090*
C511.1873 (7)0.7399 (3)0.0658 (6)0.081 (3)
H511.22490.72460.09060.098*
C501.1079 (7)0.7526 (3)0.1101 (5)0.072 (3)
H501.09200.74520.16440.087*
C790.9051 (7)0.7176 (3)0.1797 (5)0.078 (3)
H790.94300.71910.21600.093*
C780.8539 (7)0.6836 (3)0.1775 (6)0.082 (3)
H780.85720.66240.21350.099*
C770.7985 (7)0.6795 (3)0.1246 (6)0.078 (3)
H770.76690.65540.12420.093*
C700.7962 (7)0.6396 (3)0.0617 (6)0.072 (3)
H700.76670.62530.01660.087*
C690.8463 (7)0.6189 (3)0.1254 (6)0.071 (3)
H690.84820.59050.12470.086*
C680.8932 (7)0.6397 (3)0.1894 (6)0.071 (3)
H680.92850.62520.23100.085*
C380.6273 (7)0.9224 (3)0.0924 (6)0.066 (2)
C370.5779 (7)0.9427 (3)0.1492 (6)0.071 (3)
H37A0.52010.95080.11960.085*
H37B0.56970.92340.19070.085*
C360.5629 (6)1.0070 (3)0.2041 (5)0.058 (2)
C350.5321 (6)1.0037 (3)0.2746 (6)0.065 (2)
C390.5705 (6)0.9728 (3)0.3411 (5)0.071 (2)
H39A0.59630.95010.31710.085*
H39B0.52340.96210.36540.085*
C400.6414 (7)0.9926 (3)0.4074 (5)0.066 (2)
C450.7299 (7)0.9918 (3)0.4076 (5)0.064 (2)
C440.7933 (7)1.0127 (3)0.4628 (6)0.064 (2)
C120.8874 (6)1.0162 (3)0.4516 (6)0.076 (3)
H12A0.90150.99290.42110.091*
H12B0.92701.01610.50400.091*
C130.9003 (6)1.0554 (3)0.4067 (6)0.074 (3)
C180.9001 (6)1.0555 (3)0.3243 (6)0.068 (2)
C190.9910 (7)1.0084 (3)0.2743 (7)0.084 (3)
H19A1.03391.02440.31140.101*
H19B0.99611.01540.21950.101*
C201.0092 (8)0.9644 (4)0.2888 (7)0.087 (3)
O31.0766 (6)0.9497 (2)0.2612 (6)0.132 (3)
H3C1.09850.96800.23840.198*
C310.5350 (6)1.0372 (3)0.1467 (6)0.062 (2)
C300.5773 (6)1.0435 (3)0.0756 (5)0.070 (2)
H30A0.53271.05040.02840.083*
H30B0.60581.01840.06400.083*
C260.6458 (7)1.0778 (3)0.0932 (5)0.062 (2)
C270.7353 (7)1.0705 (3)0.1196 (5)0.062 (2)
C280.7960 (7)1.0206 (3)0.0479 (5)0.077 (3)
H28A0.82591.04410.03110.093*
H28B0.74501.01480.00560.093*
C290.8574 (7)0.9844 (3)0.0576 (6)0.076 (3)
C220.7953 (7)1.1009 (3)0.1451 (6)0.075 (3)
C210.8886 (6)1.0929 (3)0.1882 (6)0.076 (2)
H21A0.92651.11410.17430.091*
H21B0.90801.06700.16980.091*
C160.8996 (7)1.1287 (3)0.3229 (8)0.091 (3)
H160.89711.15340.29550.109*
C150.9053 (7)1.1283 (3)0.4058 (8)0.094 (3)
H150.91011.15290.43390.112*
C140.9039 (7)1.0928 (3)0.4467 (7)0.089 (3)
H140.90531.09330.50210.106*
C460.7787 (7)0.9272 (3)0.3804 (5)0.071 (3)
H46A0.73230.91740.40650.086*
H46B0.83280.92840.42110.086*
C470.7906 (7)0.8975 (3)0.3148 (6)0.075 (3)
C340.4638 (7)1.0294 (3)0.2864 (6)0.076 (3)
H340.44101.02730.33320.091*
C330.4311 (7)1.0576 (3)0.2285 (6)0.079 (3)
H330.38361.07370.23480.095*
C320.4671 (7)1.0623 (3)0.1614 (6)0.074 (3)
H320.44581.08280.12460.089*
C410.6148 (7)1.0157 (3)0.4697 (6)0.075 (3)
H410.55531.01800.47110.090*
C420.6763 (8)1.0343 (3)0.5275 (6)0.075 (3)
H420.65901.04760.57040.091*
C430.7647 (7)1.0335 (3)0.5227 (6)0.075 (3)
H430.80541.04760.56120.090*
C230.7642 (8)1.1421 (3)0.1352 (6)0.080 (3)
H230.80311.16370.15000.096*
C240.6768 (8)1.1496 (3)0.1036 (6)0.081 (3)
H240.65751.17640.09460.097*
C250.6182 (7)1.1186 (3)0.0853 (5)0.070 (3)
H250.55881.12450.06730.084*
C170.8977 (6)1.0916 (3)0.2796 (7)0.074 (2)
O80.6991 (5)0.93465 (19)0.0826 (4)0.0787 (17)
O181.0286 (5)0.86660 (19)0.3316 (4)0.101 (3)
H18C1.00760.88960.32390.151*
S1S10.3331 (5)0.9132 (2)0.1262 (4)0.1557 (18)0.682 (2)
C2S0.3441 (12)0.9276 (4)0.2356 (9)0.216 (7)
H2S10.40540.93070.26000.323*0.682 (2)
H2S20.31390.95290.23940.323*0.682 (2)
H2S30.31870.90660.26330.323*0.682 (2)
H2S40.38490.91530.27960.323*0.318 (2)
H2S50.37560.94490.20530.323*0.318 (2)
H2S60.30180.94360.25670.323*0.318 (2)
C1S0.3705 (12)0.8624 (4)0.1223 (9)0.203 (6)
H1S10.43380.86220.13130.305*0.682 (2)
H1S20.35150.84650.16330.305*0.682 (2)
H1S30.34670.85100.07000.305*0.682 (2)
H1S40.41000.84670.16200.305*0.318 (2)
H1S50.34020.84460.08060.305*0.318 (2)
H1S60.40360.88230.09890.305*0.318 (2)
C4S0.0170 (8)0.6763 (2)0.0130 (7)0.111 (4)
H4S10.03230.68920.06500.167*0.536 (3)
H4S20.01750.69620.02870.167*0.536 (3)
H4S30.04070.66450.00640.167*0.536 (3)
H4S40.01410.68020.05620.167*0.464 (3)
H4S50.07670.68560.02980.167*0.464 (3)
H4S60.01150.69150.03360.167*0.464 (3)
C3S0.0874 (10)0.5926 (3)0.0608 (9)0.185 (6)
H3S10.10910.59810.11720.277*0.536 (3)
H3S20.02610.58540.05220.277*0.536 (3)
H3S30.12010.57040.04410.277*0.536 (3)
H3S40.06310.59090.10870.277*0.464 (3)
H3S50.09290.56570.03990.277*0.464 (3)
H3S60.14440.60520.07370.277*0.464 (3)
O2S0.0638 (10)0.6206 (3)0.0755 (6)0.242 (6)
S2S10.0995 (6)0.6350 (3)0.0054 (6)0.1557 (18)0.536 (3)
S2S20.0171 (6)0.6221 (2)0.0127 (5)0.121 (3)0.464 (3)
S2B0.3804 (15)0.6137 (4)0.2850 (5)0.099 (3)0.516 (3)
S2A0.489 (2)0.7443 (6)0.1382 (6)0.104 (3)0.484 (3)
C30.2938 (8)0.5534 (4)0.2120 (9)0.120 (4)
H30.26320.52890.20800.144*
C20.3307 (8)0.5712 (4)0.2866 (8)0.108 (3)
H20.33190.55880.33640.130*
C40.3066 (8)0.5758 (4)0.1420 (8)0.109 (3)
H40.28690.56210.09340.131*
C100.4826 (9)0.7532 (4)0.0157 (8)0.117 (4)
H100.49460.76570.06190.140*
C90.5091 (8)0.7693 (4)0.0593 (7)0.110 (4)
H90.53840.79420.06610.132*
C110.4357 (9)0.7162 (5)0.0186 (7)0.115 (4)
H110.40990.70070.06340.137*
S1B0.3602 (16)0.6471 (5)0.0315 (8)0.095 (3)0.516 (3)
S1A0.3521 (19)0.6337 (5)0.0475 (9)0.121 (4)0.484 (3)
C5A0.341 (2)0.6117 (7)0.1332 (13)0.109 (6)0.484 (3)
C6A0.372 (2)0.6286 (7)0.2073 (13)0.089 (5)0.484 (3)
C1A0.365 (6)0.6093 (14)0.2774 (16)0.103 (8)0.484 (3)
H1A0.38580.62370.32500.124*0.484 (3)
C5B0.4156 (16)0.6915 (6)0.0324 (11)0.080 (4)0.516 (3)
C6B0.4452 (18)0.7070 (6)0.1113 (10)0.077 (4)0.516 (3)
N1A0.411 (2)0.6639 (7)0.1871 (11)0.084 (5)0.484 (3)
C8B0.360 (2)0.6125 (7)0.1836 (10)0.090 (5)0.516 (3)
C1B0.491 (6)0.7443 (17)0.1220 (15)0.090 (7)0.516 (3)
H1B0.51040.75320.17490.108*0.516 (3)
C7B0.3815 (14)0.6473 (6)0.1345 (10)0.079 (4)0.516 (3)
C7A0.4068 (16)0.6726 (6)0.1084 (11)0.083 (4)0.484 (3)
N1B0.4261 (19)0.6800 (6)0.1712 (10)0.073 (4)0.516 (3)
C8A0.438 (2)0.7083 (7)0.0699 (10)0.090 (5)0.484 (3)
O1S0.2327 (8)0.9115 (5)0.1115 (9)0.244 (6)
S1S20.2888 (9)0.8890 (4)0.1715 (9)0.1557 (18)0.318 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.074 (2)0.0561 (19)0.063 (2)0.0048 (17)0.0180 (18)0.0056 (15)
O130.072 (4)0.049 (3)0.060 (3)0.004 (3)0.019 (3)0.001 (3)
Na30.070 (2)0.0554 (18)0.062 (2)0.0074 (17)0.0108 (17)0.0017 (16)
O190.070 (4)0.051 (3)0.062 (4)0.000 (3)0.022 (3)0.004 (3)
Na20.085 (3)0.061 (2)0.090 (3)0.0057 (19)0.032 (2)0.0043 (18)
O170.103 (5)0.056 (3)0.072 (4)0.006 (3)0.017 (3)0.007 (3)
O160.074 (4)0.048 (3)0.049 (3)0.002 (3)0.013 (3)0.008 (2)
O2W0.269 (14)0.164 (9)0.150 (9)0.064 (9)0.100 (9)0.030 (7)
O200.099 (5)0.066 (4)0.077 (4)0.009 (4)0.019 (4)0.012 (3)
O1W0.224 (12)0.131 (8)0.168 (9)0.034 (8)0.090 (8)0.029 (7)
O220.069 (4)0.061 (3)0.054 (3)0.017 (3)0.010 (3)0.002 (3)
O230.083 (4)0.070 (3)0.061 (3)0.013 (3)0.013 (3)0.006 (3)
O140.084 (5)0.063 (4)0.092 (4)0.010 (3)0.024 (4)0.002 (3)
O70.070 (4)0.051 (3)0.069 (4)0.000 (3)0.012 (3)0.009 (3)
O10.071 (4)0.066 (3)0.079 (4)0.008 (3)0.015 (3)0.009 (3)
O90.078 (5)0.092 (5)0.090 (5)0.012 (4)0.007 (4)0.029 (4)
O40.083 (4)0.053 (3)0.066 (4)0.014 (3)0.029 (3)0.005 (3)
O50.086 (4)0.064 (3)0.070 (4)0.014 (3)0.024 (3)0.012 (3)
O60.150 (7)0.080 (5)0.080 (4)0.035 (5)0.054 (5)0.013 (4)
O100.089 (5)0.051 (3)0.059 (3)0.009 (3)0.017 (3)0.010 (3)
O110.120 (6)0.056 (3)0.065 (4)0.011 (3)0.023 (4)0.006 (3)
O120.152 (7)0.063 (4)0.069 (4)0.022 (4)0.021 (4)0.004 (3)
O20.175 (9)0.067 (5)0.120 (7)0.015 (5)0.071 (6)0.012 (4)
O150.107 (6)0.060 (4)0.135 (6)0.010 (4)0.050 (5)0.014 (4)
C560.088 (7)0.064 (5)0.071 (6)0.006 (5)0.029 (6)0.004 (5)
C550.084 (7)0.052 (5)0.103 (8)0.002 (5)0.031 (6)0.008 (5)
C540.072 (6)0.047 (5)0.062 (5)0.008 (4)0.024 (4)0.005 (4)
C490.084 (6)0.058 (5)0.050 (5)0.016 (5)0.020 (4)0.008 (4)
C480.098 (6)0.064 (5)0.053 (5)0.014 (5)0.024 (5)0.009 (5)
C800.079 (6)0.066 (5)0.051 (5)0.017 (4)0.015 (4)0.005 (4)
C810.058 (6)0.062 (5)0.048 (5)0.020 (4)0.000 (4)0.000 (4)
C760.070 (7)0.063 (5)0.061 (5)0.007 (5)0.003 (5)0.003 (4)
C750.062 (7)0.061 (5)0.071 (5)0.006 (5)0.005 (4)0.007 (4)
C710.050 (6)0.051 (4)0.072 (5)0.000 (4)0.018 (4)0.010 (4)
C720.055 (6)0.049 (4)0.066 (5)0.002 (4)0.021 (4)0.003 (4)
C730.085 (7)0.066 (6)0.090 (7)0.003 (5)0.041 (6)0.008 (5)
C740.093 (7)0.062 (6)0.088 (8)0.014 (6)0.041 (6)0.007 (5)
O210.119 (6)0.087 (5)0.135 (7)0.017 (5)0.072 (6)0.002 (5)
C650.108 (8)0.049 (5)0.061 (5)0.002 (5)0.026 (5)0.012 (4)
C640.082 (7)0.055 (5)0.056 (5)0.001 (5)0.013 (4)0.011 (4)
C630.064 (5)0.047 (4)0.041 (5)0.001 (4)0.001 (4)0.011 (4)
C620.077 (5)0.053 (5)0.041 (5)0.002 (4)0.006 (4)0.001 (4)
C660.090 (6)0.050 (5)0.048 (5)0.003 (5)0.017 (4)0.007 (4)
C670.072 (6)0.043 (4)0.057 (5)0.001 (4)0.028 (4)0.005 (4)
C820.081 (7)0.081 (6)0.055 (5)0.035 (5)0.006 (5)0.005 (5)
C830.079 (7)0.074 (6)0.059 (5)0.014 (5)0.021 (4)0.003 (5)
O240.104 (6)0.107 (5)0.074 (5)0.054 (5)0.010 (4)0.018 (4)
C530.066 (6)0.062 (6)0.065 (5)0.000 (4)0.019 (4)0.005 (4)
C570.066 (7)0.071 (6)0.066 (5)0.007 (5)0.013 (4)0.001 (5)
C580.059 (6)0.062 (5)0.057 (5)0.003 (4)0.002 (5)0.003 (4)
C590.069 (6)0.075 (6)0.066 (6)0.014 (5)0.003 (5)0.007 (5)
C600.089 (7)0.072 (6)0.065 (6)0.020 (6)0.003 (6)0.002 (5)
C610.104 (7)0.053 (5)0.061 (6)0.011 (5)0.005 (6)0.002 (5)
C520.062 (6)0.088 (7)0.077 (6)0.010 (5)0.017 (5)0.004 (5)
C510.097 (8)0.086 (7)0.069 (6)0.029 (6)0.035 (6)0.002 (6)
C500.092 (7)0.084 (7)0.047 (5)0.013 (6)0.027 (5)0.005 (5)
C790.097 (8)0.084 (6)0.053 (6)0.018 (5)0.017 (5)0.011 (5)
C780.094 (9)0.082 (6)0.069 (7)0.022 (6)0.012 (5)0.011 (6)
C770.086 (8)0.076 (6)0.065 (6)0.007 (6)0.002 (5)0.018 (5)
C700.071 (7)0.050 (5)0.097 (7)0.000 (5)0.018 (5)0.010 (5)
C690.073 (8)0.048 (5)0.093 (7)0.006 (5)0.017 (5)0.009 (4)
C680.093 (8)0.053 (5)0.069 (6)0.008 (5)0.024 (5)0.002 (4)
C380.078 (6)0.059 (6)0.060 (6)0.012 (5)0.011 (5)0.001 (4)
C370.082 (6)0.058 (5)0.074 (6)0.015 (5)0.021 (5)0.014 (4)
C360.060 (5)0.052 (5)0.064 (5)0.003 (4)0.014 (4)0.004 (4)
C350.067 (6)0.056 (5)0.076 (5)0.007 (4)0.022 (4)0.000 (4)
C390.086 (7)0.055 (5)0.079 (6)0.010 (5)0.035 (5)0.006 (4)
C400.091 (6)0.053 (5)0.059 (5)0.010 (5)0.030 (4)0.012 (4)
C450.083 (5)0.058 (5)0.055 (5)0.005 (5)0.020 (5)0.004 (4)
C440.076 (6)0.061 (6)0.059 (5)0.011 (5)0.019 (4)0.004 (4)
C120.066 (6)0.088 (6)0.070 (6)0.009 (6)0.004 (5)0.004 (5)
C130.058 (6)0.078 (5)0.085 (6)0.001 (5)0.011 (6)0.013 (5)
C180.051 (6)0.067 (5)0.083 (5)0.002 (5)0.009 (5)0.014 (4)
C190.071 (6)0.074 (6)0.110 (8)0.013 (5)0.029 (6)0.007 (6)
C200.089 (8)0.075 (7)0.100 (9)0.014 (6)0.030 (7)0.010 (6)
O30.102 (7)0.107 (6)0.195 (9)0.031 (5)0.050 (6)0.006 (6)
C310.069 (6)0.049 (5)0.069 (6)0.004 (4)0.016 (5)0.003 (4)
C300.078 (6)0.062 (5)0.066 (6)0.003 (5)0.008 (5)0.008 (5)
C260.079 (6)0.058 (5)0.054 (5)0.004 (4)0.023 (5)0.008 (4)
C270.082 (5)0.053 (4)0.055 (5)0.012 (4)0.023 (5)0.001 (4)
C280.111 (9)0.064 (6)0.063 (6)0.023 (5)0.030 (6)0.007 (4)
C290.101 (7)0.061 (5)0.071 (5)0.016 (5)0.033 (5)0.008 (4)
C220.077 (6)0.059 (5)0.097 (7)0.006 (4)0.035 (5)0.012 (5)
C210.067 (6)0.063 (6)0.109 (6)0.002 (5)0.042 (5)0.002 (5)
C160.068 (7)0.071 (6)0.138 (8)0.014 (6)0.033 (8)0.022 (6)
C150.071 (8)0.078 (6)0.138 (8)0.014 (6)0.033 (8)0.047 (7)
C140.070 (7)0.092 (6)0.110 (8)0.013 (7)0.031 (7)0.041 (6)
C460.089 (8)0.065 (5)0.061 (5)0.010 (5)0.018 (5)0.007 (4)
C470.103 (8)0.052 (4)0.073 (5)0.011 (5)0.028 (6)0.006 (4)
C340.074 (7)0.072 (6)0.085 (7)0.001 (5)0.027 (6)0.004 (5)
C330.063 (7)0.080 (7)0.098 (8)0.002 (5)0.023 (6)0.003 (5)
C320.072 (7)0.064 (6)0.086 (7)0.007 (5)0.013 (5)0.008 (5)
C410.087 (7)0.070 (7)0.076 (6)0.001 (5)0.033 (5)0.014 (5)
C420.107 (8)0.063 (6)0.066 (6)0.006 (6)0.041 (6)0.002 (5)
C430.095 (7)0.078 (7)0.053 (5)0.006 (6)0.014 (5)0.004 (4)
C230.089 (6)0.051 (5)0.110 (8)0.005 (5)0.044 (6)0.008 (5)
C240.097 (7)0.053 (5)0.102 (8)0.010 (5)0.043 (7)0.006 (5)
C250.079 (7)0.065 (5)0.068 (6)0.008 (4)0.017 (5)0.005 (5)
C170.052 (6)0.067 (5)0.108 (6)0.004 (5)0.033 (5)0.006 (5)
O80.085 (4)0.077 (4)0.077 (4)0.007 (3)0.021 (3)0.005 (3)
O180.154 (8)0.068 (4)0.074 (4)0.013 (5)0.009 (5)0.022 (4)
S1S10.153 (4)0.142 (4)0.188 (4)0.001 (3)0.072 (4)0.032 (3)
C2S0.285 (18)0.154 (12)0.216 (11)0.038 (12)0.072 (11)0.042 (10)
C1S0.308 (17)0.154 (10)0.186 (14)0.041 (11)0.139 (12)0.023 (10)
C4S0.143 (10)0.082 (6)0.109 (9)0.010 (6)0.026 (8)0.011 (6)
C3S0.235 (17)0.133 (9)0.176 (11)0.000 (10)0.015 (11)0.045 (9)
O2S0.436 (18)0.169 (9)0.149 (7)0.085 (11)0.129 (9)0.008 (7)
S2S10.153 (4)0.142 (4)0.188 (4)0.001 (3)0.072 (4)0.032 (3)
S2S20.149 (8)0.079 (4)0.141 (6)0.023 (5)0.043 (5)0.027 (4)
S2B0.089 (9)0.110 (5)0.099 (4)0.009 (4)0.018 (5)0.000 (4)
S2A0.116 (7)0.116 (6)0.082 (4)0.005 (5)0.027 (6)0.003 (4)
C30.082 (9)0.116 (9)0.163 (10)0.001 (7)0.023 (9)0.019 (7)
C20.077 (9)0.107 (8)0.137 (8)0.013 (6)0.014 (7)0.000 (7)
C40.074 (9)0.121 (8)0.132 (7)0.009 (7)0.017 (7)0.034 (7)
C100.119 (11)0.141 (10)0.093 (6)0.037 (8)0.026 (8)0.027 (7)
C90.113 (10)0.128 (8)0.096 (7)0.025 (7)0.035 (8)0.014 (6)
C110.095 (10)0.153 (10)0.098 (6)0.026 (8)0.026 (7)0.001 (6)
S1B0.094 (7)0.114 (8)0.071 (5)0.012 (6)0.007 (5)0.022 (4)
S1A0.126 (10)0.141 (11)0.084 (6)0.008 (9)0.007 (8)0.046 (6)
C5A0.094 (15)0.111 (12)0.111 (9)0.016 (10)0.006 (13)0.021 (10)
C6A0.070 (13)0.103 (12)0.088 (8)0.021 (11)0.006 (11)0.019 (8)
C1A0.077 (19)0.116 (14)0.115 (10)0.008 (14)0.017 (15)0.006 (11)
C5B0.075 (12)0.091 (11)0.075 (8)0.037 (8)0.017 (10)0.022 (7)
C6B0.069 (12)0.092 (10)0.069 (8)0.027 (8)0.009 (11)0.011 (8)
N1A0.078 (13)0.105 (14)0.072 (7)0.025 (11)0.021 (10)0.028 (8)
C8B0.071 (12)0.109 (11)0.088 (7)0.019 (10)0.010 (12)0.011 (8)
C1B0.091 (17)0.103 (14)0.076 (10)0.010 (12)0.016 (17)0.011 (11)
C7B0.074 (11)0.093 (10)0.073 (7)0.027 (8)0.024 (9)0.033 (7)
C7A0.075 (12)0.102 (10)0.066 (8)0.032 (9)0.001 (10)0.025 (7)
N1B0.069 (12)0.080 (11)0.073 (8)0.034 (9)0.020 (9)0.014 (7)
C8A0.076 (12)0.107 (10)0.094 (9)0.039 (9)0.030 (13)0.013 (9)
O1S0.141 (8)0.279 (13)0.303 (13)0.014 (9)0.020 (9)0.071 (10)
S1S20.153 (4)0.142 (4)0.188 (4)0.001 (3)0.072 (4)0.032 (3)
Geometric parameters (Å, º) top
Na1—O112.310 (7)C35—C391.539 (12)
Na1—O42.323 (6)C39—C401.543 (12)
Na1—O72.365 (7)C39—H39A0.9700
Na1—O52.388 (7)C39—H39B0.9700
Na1—O102.404 (6)C40—C451.370 (13)
Na1—O12.450 (7)C40—C411.421 (12)
Na1—O82.699 (7)C45—C441.391 (12)
Na1—C473.096 (10)C44—C431.364 (12)
Na1—C293.120 (11)C44—C121.510 (12)
Na1—Na23.245 (5)C12—C131.524 (13)
O13—C541.411 (9)C12—H12A0.9700
O13—C551.457 (9)C12—H12B0.9700
O13—Na32.465 (7)C13—C141.393 (12)
Na3—O232.368 (7)C13—C181.390 (12)
Na3—O162.396 (6)C18—C171.399 (12)
Na3—O222.408 (6)C19—C201.481 (13)
Na3—O172.440 (7)C19—H19A0.9700
Na3—O192.486 (6)C19—H19B0.9700
Na3—O142.695 (7)C20—O31.316 (12)
Na3—O202.917 (7)O3—H3C0.8200
Na3—Na23.221 (5)C31—C321.395 (12)
O19—C721.402 (9)C31—C301.493 (12)
O19—C731.430 (10)C30—C261.535 (12)
Na2—O112.291 (7)C30—H30A0.9700
Na2—O142.367 (8)C30—H30B0.9700
Na2—O82.400 (8)C26—C271.388 (12)
Na2—O232.437 (7)C26—C251.401 (11)
Na2—O52.462 (7)C27—C221.369 (13)
Na2—O172.532 (8)C28—C291.508 (12)
O17—C651.203 (10)C28—H28A0.9700
O16—C631.421 (9)C28—H28B0.9700
O16—C641.434 (9)C22—C231.432 (12)
O2W—H2WA1.0017C22—C211.503 (13)
O2W—H2WB0.9839C21—C171.520 (13)
O20—C741.262 (12)C21—H21A0.9700
O1W—H1WA1.0051C21—H21B0.9700
O1W—H1WB0.9991C16—C151.382 (14)
O22—C811.423 (9)C16—C171.415 (13)
O22—C821.452 (9)C16—H160.9300
O23—C831.232 (10)C15—C141.357 (14)
O14—C561.244 (11)C15—H150.9300
O7—C361.410 (10)C14—H140.9300
O7—C371.441 (9)C46—C471.513 (12)
O1—C181.401 (10)C46—H46A0.9700
O1—C191.436 (10)C46—H46B0.9700
O9—C381.298 (11)C34—C331.364 (12)
O9—H9C0.8200C34—H340.9300
O4—C271.398 (9)C33—C321.368 (12)
O4—C281.447 (9)C33—H330.9300
O5—C291.227 (10)C32—H320.9300
O6—C291.274 (10)C41—C421.362 (13)
O10—C451.400 (10)C41—H410.9300
O10—C461.421 (9)C42—C431.388 (13)
O11—C471.210 (10)C42—H420.9300
O12—C471.287 (10)C43—H430.9300
O12—H12C0.8200C23—C241.373 (13)
O2—C201.155 (12)C23—H230.9300
O15—C561.305 (10)C24—C251.355 (13)
O15—H15C0.8200C24—H240.9300
C56—C551.447 (13)C25—H250.9300
C55—H55A0.9700O18—H18C0.8200
C55—H55B0.9700S1S1—O1S1.525 (11)
C54—C491.374 (11)S1S1—C1S1.769 (13)
C54—C531.391 (12)S1S1—C2S1.878 (14)
C49—C501.364 (12)C2S—S1S21.769 (14)
C49—C481.521 (12)C2S—H2S10.9600
C48—C801.527 (12)C2S—H2S20.9600
C48—H48A0.9700C2S—H2S30.9600
C48—H48B0.9700C2S—H2S40.9600
C80—C811.397 (12)C2S—H2S50.9600
C80—C791.404 (11)C2S—H2S60.9600
C81—C761.412 (12)C1S—S1S21.864 (14)
C76—C771.388 (12)C1S—H1S10.9600
C76—C751.481 (12)C1S—H1S20.9600
C75—C711.519 (11)C1S—H1S30.9600
C75—H75A0.9700C1S—H1S40.9600
C75—H75B0.9700C1S—H1S50.9600
C71—C721.385 (11)C1S—H1S60.9600
C71—C701.400 (11)C4S—S2S21.827 (9)
C72—C671.397 (11)C4S—S2S11.880 (12)
C73—C741.489 (13)C4S—H4S10.9600
C73—H73A0.9700C4S—H4S20.9600
C73—H73B0.9700C4S—H4S30.9600
C74—O211.237 (12)C4S—H4S40.9600
C65—O181.302 (10)C4S—H4S50.9600
C65—C641.482 (12)C4S—H4S60.9600
C64—H64A0.9700C3S—S2S11.706 (13)
C64—H64B0.9700C3S—S2S21.764 (11)
C63—C621.382 (11)C3S—H3S10.9600
C63—C581.402 (12)C3S—H3S20.9600
C62—C611.422 (12)C3S—H3S30.9600
C62—C661.523 (12)C3S—H3S40.9600
C66—C671.528 (11)C3S—H3S50.9600
C66—H66A0.9700C3S—H3S60.9600
C66—H66B0.9700O2S—S2S21.398 (8)
C67—C681.369 (11)O2S—S2S11.444 (9)
C82—C831.469 (11)S2B—C21.592 (15)
C82—H82A0.9700S2B—C8B1.676 (15)
C82—H82B0.9700S2A—C91.648 (16)
C83—O241.294 (11)S2A—C8A1.722 (16)
C53—C521.392 (12)C3—C21.400 (15)
C53—C571.525 (11)C3—C41.437 (16)
C57—C581.492 (12)C3—H30.9300
C57—H57A0.9700C2—C1A1.376 (18)
C57—H57B0.9700C2—H20.9300
C58—C591.416 (11)C4—C5A1.309 (17)
C59—C601.365 (12)C4—C8B1.542 (16)
C59—H590.9300C4—H40.9300
C60—C611.379 (13)C10—C91.355 (15)
C60—H600.9300C10—C111.409 (16)
C61—H610.9300C10—H100.9300
C52—C511.397 (12)C9—C1B1.414 (18)
C52—H520.9300C9—H90.9300
C51—C501.367 (13)C11—C5B1.27 (2)
C51—H510.9300C11—C8A1.507 (16)
C50—H500.9300C11—H110.9300
C79—C781.374 (13)S1B—C5B1.69 (3)
C79—H790.9300S1B—C7B1.702 (16)
C78—C771.362 (13)S1A—C5A1.66 (3)
C78—H780.9300S1A—C7A1.745 (17)
C77—H770.9300C5A—C6A1.364 (17)
C70—C691.371 (12)C6A—C1A1.367 (18)
C70—H700.9300C6A—N1A1.376 (17)
C69—C681.358 (12)C1A—H1A0.9300
C69—H690.9300C5B—C6B1.412 (16)
C68—H680.9300C6B—C1B1.401 (18)
C38—O81.224 (11)C6B—N1B1.418 (16)
C38—C371.496 (12)N1A—C7A1.346 (17)
C37—H37A0.9700C8B—C7B1.49 (2)
C37—H37B0.9700C1B—H1B0.9300
C36—C351.372 (11)C7B—N1B1.355 (16)
C36—C311.391 (11)C7A—C8A1.47 (3)
C35—C341.396 (12)O1S—S1S21.404 (13)
O11—Na1—O4151.9 (3)C79—C78—H78118.6
O11—Na1—O793.0 (3)C78—C77—C76121.1 (10)
O4—Na1—O784.9 (2)C78—C77—H77119.4
O11—Na1—O590.2 (2)C76—C77—H77119.4
O4—Na1—O570.1 (2)C69—C70—C71120.3 (9)
O7—Na1—O5128.9 (2)C69—C70—H70119.8
O11—Na1—O1070.0 (2)C71—C70—H70119.8
O4—Na1—O10136.7 (2)C68—C69—C70120.1 (9)
O7—Na1—O1081.0 (2)C68—C69—H69120.0
O5—Na1—O10145.9 (3)C70—C69—H69120.0
O11—Na1—O1115.3 (3)C69—C68—C67122.6 (9)
O4—Na1—O182.7 (2)C69—C68—H68118.7
O7—Na1—O1139.0 (2)C67—C68—H68118.7
O5—Na1—O182.4 (2)O8—C38—O9126.1 (9)
O10—Na1—O181.7 (2)O8—C38—C37122.4 (9)
O11—Na1—O871.2 (2)O9—C38—C37111.5 (9)
O4—Na1—O882.8 (2)O7—C37—C38111.7 (8)
O7—Na1—O864.1 (2)O7—C37—H37A109.3
O5—Na1—O869.0 (2)C38—C37—H37A109.3
O10—Na1—O8125.3 (2)O7—C37—H37B109.3
O1—Na1—O8150.9 (3)C38—C37—H37B109.3
O11—Na1—C4719.8 (2)H37A—C37—H37B107.9
O4—Na1—C47171.6 (3)C35—C36—C31123.1 (9)
O7—Na1—C4793.3 (3)C35—C36—O7119.2 (8)
O5—Na1—C47105.1 (3)C31—C36—O7117.6 (8)
O10—Na1—C4750.7 (2)C36—C35—C34118.7 (9)
O1—Na1—C47103.8 (3)C36—C35—C39122.2 (9)
O8—Na1—C4789.0 (3)C34—C35—C39119.0 (9)
O11—Na1—C29105.4 (3)C35—C39—C40111.3 (7)
O4—Na1—C2951.1 (2)C35—C39—H39A109.4
O7—Na1—C29112.8 (3)C40—C39—H39A109.4
O5—Na1—C2920.8 (2)C35—C39—H39B109.4
O10—Na1—C29165.9 (3)C40—C39—H39B109.4
O1—Na1—C2988.8 (3)H39A—C39—H39B108.0
O8—Na1—C2962.6 (3)C45—C40—C41116.6 (10)
C47—Na1—C29122.9 (3)C45—C40—C39124.0 (9)
O11—Na1—Na244.92 (18)C41—C40—C39119.3 (10)
O4—Na1—Na2108.57 (18)C40—C45—C44124.3 (9)
O7—Na1—Na2104.66 (18)C40—C45—O10116.7 (9)
O5—Na1—Na248.99 (16)C44—C45—O10119.0 (9)
O10—Na1—Na2114.56 (18)C43—C44—C45116.8 (10)
O1—Na1—Na2116.4 (2)C43—C44—C12121.4 (10)
O8—Na1—Na246.53 (17)C45—C44—C12121.4 (9)
C47—Na1—Na263.9 (2)C44—C12—C13110.7 (8)
C29—Na1—Na260.76 (19)C44—C12—H12A109.5
C54—O13—C55109.9 (6)C13—C12—H12A109.5
C54—O13—Na3130.6 (5)C44—C12—H12B109.5
C55—O13—Na3119.5 (5)C13—C12—H12B109.5
O23—Na3—O16149.4 (2)H12A—C12—H12B108.1
O23—Na3—O2268.5 (2)C14—C13—C18118.3 (10)
O16—Na3—O22135.0 (2)C14—C13—C12119.8 (10)
O23—Na3—O1796.9 (2)C18—C13—C12121.6 (9)
O16—Na3—O1767.4 (2)C13—C18—C17122.4 (9)
O22—Na3—O17154.2 (2)C13—C18—O1118.0 (9)
O23—Na3—O13126.5 (2)C17—C18—O1119.6 (9)
O16—Na3—O1380.7 (2)O1—C19—C20109.9 (9)
O22—Na3—O1384.3 (2)O1—C19—H19A109.7
O17—Na3—O1388.3 (2)C20—C19—H19A109.7
O23—Na3—O1983.3 (2)O1—C19—H19B109.7
O16—Na3—O1983.9 (2)C20—C19—H19B109.7
O22—Na3—O1978.4 (2)H19A—C19—H19B108.2
O17—Na3—O19122.4 (2)O2—C20—O3117.7 (11)
O13—Na3—O19136.4 (2)O2—C20—C19126.2 (11)
O23—Na3—O1469.4 (2)O3—C20—C19115.8 (11)
O16—Na3—O14124.5 (2)C20—O3—H3C109.5
O22—Na3—O1483.1 (2)C32—C31—C36115.8 (9)
O17—Na3—O1471.6 (2)C32—C31—C30122.1 (8)
O13—Na3—O1462.0 (2)C36—C31—C30122.1 (9)
O19—Na3—O14151.2 (3)C31—C30—C26110.1 (7)
O23—Na3—O2070.5 (2)C31—C30—H30A109.6
O16—Na3—O2079.1 (2)C26—C30—H30A109.6
O22—Na3—O20122.8 (2)C31—C30—H30B109.6
O17—Na3—O2067.2 (2)C26—C30—H30B109.6
O13—Na3—O20152.9 (2)H30A—C30—H30B108.2
O19—Na3—O2058.68 (19)C27—C26—C25117.4 (9)
O14—Na3—O20116.9 (2)C27—C26—C30122.8 (8)
O23—Na3—Na248.83 (17)C25—C26—C30119.7 (9)
O16—Na3—Na2117.65 (18)C22—C27—C26123.1 (9)
O22—Na3—Na2107.03 (18)C22—C27—O4117.6 (9)
O17—Na3—Na250.88 (19)C26—C27—O4119.3 (9)
O13—Na3—Na2103.40 (17)O4—C28—C29112.5 (7)
O19—Na3—Na2119.86 (19)O4—C28—H28A109.1
O14—Na3—Na246.12 (16)C29—C28—H28A109.1
O20—Na3—Na270.79 (15)O4—C28—H28B109.1
C72—O19—C73109.7 (6)C29—C28—H28B109.1
C72—O19—Na3131.8 (5)H28A—C28—H28B107.8
C73—O19—Na3118.1 (5)O5—C29—O6125.2 (9)
O11—Na2—O14166.3 (3)O5—C29—C28120.9 (9)
O11—Na2—O877.4 (3)O6—C29—C28113.8 (9)
O14—Na2—O8116.1 (3)O6—C29—Na1163.3 (7)
O11—Na2—O23109.1 (3)C28—C29—Na179.1 (5)
O14—Na2—O2374.0 (2)C27—C22—C23117.2 (10)
O8—Na2—O2393.0 (3)C27—C22—C21123.4 (9)
O11—Na2—O588.8 (2)C23—C22—C21119.2 (10)
O14—Na2—O592.9 (2)C22—C21—C17112.3 (8)
O8—Na2—O573.0 (2)C22—C21—H21A109.1
O23—Na2—O5154.6 (3)C17—C21—H21A109.1
O11—Na2—O1790.6 (3)C22—C21—H21B109.1
O14—Na2—O1775.8 (2)C17—C21—H21B109.1
O8—Na2—O17167.8 (3)H21A—C21—H21B107.9
O23—Na2—O1792.7 (2)C15—C16—C17120.4 (11)
O5—Na2—O17105.3 (2)C15—C16—H16119.8
O11—Na2—Na3116.7 (2)C17—C16—H16119.8
O14—Na2—Na355.14 (17)C14—C15—C16121.1 (11)
O8—Na2—Na3139.5 (2)C14—C15—H15119.5
O23—Na2—Na346.99 (17)C16—C15—H15119.5
O5—Na2—Na3139.9 (2)C15—C14—C13120.8 (11)
O17—Na2—Na348.37 (16)C15—C14—H14119.6
O11—Na2—Na145.40 (16)C13—C14—H14119.6
O14—Na2—Na1139.5 (2)O10—C46—C47112.2 (7)
O8—Na2—Na154.68 (17)O10—C46—H46A109.2
O23—Na2—Na1138.9 (2)C47—C46—H46A109.2
O5—Na2—Na147.04 (16)O10—C46—H46B109.2
O17—Na2—Na1115.09 (19)C47—C46—H46B109.2
Na3—Na2—Na1159.75 (16)H46A—C46—H46B107.9
C65—O17—Na3116.2 (6)O11—C47—O12126.0 (9)
C65—O17—Na2148.2 (7)O11—C47—C46121.9 (8)
Na3—O17—Na280.8 (2)O12—C47—C46111.8 (9)
C63—O16—C64111.7 (6)O12—C47—Na1162.0 (7)
C63—O16—Na3131.5 (4)C46—C47—Na181.9 (5)
C64—O16—Na3116.7 (5)C33—C34—C35119.3 (10)
H2WA—O2W—H2WB94.6C33—C34—H34120.4
C74—O20—Na3103.7 (6)C35—C34—H34120.4
H1WA—O1W—H1WB108.2C34—C33—C32120.9 (10)
C81—O22—C82110.8 (6)C34—C33—H33119.6
C81—O22—Na3135.2 (5)C32—C33—H33119.5
C82—O22—Na3113.9 (5)C33—C32—C31121.9 (10)
C83—O23—Na3117.3 (6)C33—C32—H32119.1
C83—O23—Na2120.6 (6)C31—C32—H32119.1
Na3—O23—Na284.2 (2)C42—C41—C40120.2 (10)
C56—O14—Na2127.4 (7)C42—C41—H41119.9
C56—O14—Na3114.3 (6)C40—C41—H41119.9
Na2—O14—Na378.7 (2)C41—C42—C43120.4 (10)
C36—O7—C37109.9 (7)C41—C42—H42119.8
C36—O7—Na1132.2 (5)C43—C42—H42119.8
C37—O7—Na1117.9 (5)C44—C43—C42121.6 (10)
C18—O1—C19112.3 (7)C44—C43—H43119.2
C18—O1—Na1127.5 (5)C42—C43—H43119.2
C19—O1—Na1118.7 (6)C24—C23—C22119.8 (10)
C38—O9—H9C109.5C24—C23—H23120.1
C27—O4—C28110.7 (6)C22—C23—H23120.1
C27—O4—Na1135.2 (5)C25—C24—C23121.1 (10)
C28—O4—Na1114.1 (5)C25—C24—H24119.5
C29—O5—Na1115.6 (6)C23—C24—H24119.5
C29—O5—Na2117.7 (6)C24—C25—C26121.0 (10)
Na1—O5—Na284.0 (2)C24—C25—H25119.5
C45—O10—C46111.0 (6)C26—C25—H25119.5
C45—O10—Na1135.1 (5)C18—C17—C16116.9 (10)
C46—O10—Na1113.8 (5)C18—C17—C21123.8 (9)
C47—O11—Na2145.2 (7)C16—C17—C21119.2 (10)
C47—O11—Na1119.8 (6)C38—O8—Na2120.8 (6)
Na2—O11—Na189.7 (2)C38—O8—Na1109.9 (6)
C47—O12—H12C109.5Na2—O8—Na178.8 (2)
C56—O15—H15C109.5C65—O18—H18C109.5
O14—C56—O15124.9 (10)O1S—S1S1—C1S106.9 (9)
O14—C56—C55122.6 (9)O1S—S1S1—C2S93.2 (9)
O15—C56—C55112.5 (10)C1S—S1S1—C2S107.9 (7)
C56—C55—O13111.3 (8)S1S1—C2S—H2S1109.5
C56—C55—H55A109.4S1S1—C2S—H2S2109.5
O13—C55—H55A109.4H2S1—C2S—H2S2109.5
C56—C55—H55B109.4S1S1—C2S—H2S3109.5
O13—C55—H55B109.4H2S1—C2S—H2S3109.5
H55A—C55—H55B108.0H2S2—C2S—H2S3109.5
C49—C54—C53122.5 (9)S1S2—C2S—H2S4109.5
C49—C54—O13119.1 (9)S1S2—C2S—H2S5109.5
C53—C54—O13118.4 (8)H2S4—C2S—H2S5109.5
C50—C49—C54117.9 (10)S1S2—C2S—H2S6109.5
C50—C49—C48121.6 (9)H2S4—C2S—H2S6109.5
C54—C49—C48120.5 (8)H2S5—C2S—H2S6109.5
C49—C48—C80109.0 (7)S1S1—C1S—H1S1109.5
C49—C48—H48A109.9S1S1—C1S—H1S2109.5
C80—C48—H48A109.9H1S1—C1S—H1S2109.5
C49—C48—H48B109.9S1S1—C1S—H1S3109.5
C80—C48—H48B109.9H1S1—C1S—H1S3109.5
H48A—C48—H48B108.3H1S2—C1S—H1S3109.5
C81—C80—C79116.9 (9)S1S2—C1S—H1S4109.5
C81—C80—C48122.6 (8)S1S2—C1S—H1S5109.5
C79—C80—C48120.5 (9)H1S4—C1S—H1S5109.5
C80—C81—C76124.0 (8)S1S2—C1S—H1S6109.5
C80—C81—O22118.4 (8)H1S4—C1S—H1S6109.5
C76—C81—O22117.6 (8)H1S5—C1S—H1S6109.5
C77—C76—C81115.8 (9)S2S1—C4S—H4S1109.5
C77—C76—C75121.8 (9)S2S1—C4S—H4S2109.5
C81—C76—C75122.1 (8)H4S1—C4S—H4S2109.5
C76—C75—C71110.7 (8)S2S1—C4S—H4S3109.5
C76—C75—H75A109.5H4S1—C4S—H4S3109.5
C71—C75—H75A109.5H4S2—C4S—H4S3109.5
C76—C75—H75B109.5S2S2—C4S—H4S4109.5
C71—C75—H75B109.5S2S2—C4S—H4S5109.5
H75A—C75—H75B108.1H4S4—C4S—H4S5109.5
C72—C71—C70117.4 (9)S2S2—C4S—H4S6109.5
C72—C71—C75122.4 (8)H4S4—C4S—H4S6109.5
C70—C71—C75120.1 (8)H4S5—C4S—H4S6109.5
C71—C72—C67122.4 (8)S2S1—C3S—H3S1109.5
C71—C72—O19120.3 (8)S2S1—C3S—H3S2109.5
C67—C72—O19117.2 (8)H3S1—C3S—H3S2109.5
O19—C73—C74112.8 (8)S2S1—C3S—H3S3109.5
O19—C73—H73A109.0H3S1—C3S—H3S3109.5
C74—C73—H73A109.0H3S2—C3S—H3S3109.5
O19—C73—H73B109.0S2S2—C3S—H3S4109.5
C74—C73—H73B109.0S2S2—C3S—H3S5109.5
H73A—C73—H73B107.8H3S4—C3S—H3S5109.5
O21—C74—O20125.5 (11)S2S2—C3S—H3S6109.5
O21—C74—C73115.8 (11)H3S4—C3S—H3S6109.5
O20—C74—C73118.6 (10)H3S5—C3S—H3S6109.5
O17—C65—O18126.3 (9)O2S—S2S1—C3S100.8 (8)
O17—C65—C64124.1 (9)O2S—S2S1—C4S99.4 (8)
O18—C65—C64109.6 (9)C3S—S2S1—C4S113.4 (7)
O16—C64—C65110.6 (7)O2S—S2S2—C3S99.9 (9)
O16—C64—H64A109.5O2S—S2S2—C4S103.7 (8)
C65—C64—H64A109.5C3S—S2S2—C4S113.3 (6)
O16—C64—H64B109.5C2—S2B—C8B90.2 (9)
C65—C64—H64B109.5C9—S2A—C8A86.3 (9)
H64A—C64—H64B108.1C2—C3—C4115.3 (12)
C62—C63—C58124.5 (8)C2—C3—H3122.3
C62—C63—O16118.2 (8)C4—C3—H3122.3
C58—C63—O16117.3 (8)C1A—C2—C3111.9 (16)
C63—C62—C61115.0 (9)C3—C2—S2B117.3 (11)
C63—C62—C66123.8 (8)C1A—C2—H2124.1
C61—C62—C66121.0 (8)C3—C2—H2124.1
C62—C66—C67107.9 (7)C5A—C4—C3132.5 (15)
C62—C66—H66A110.1C3—C4—C8B99.9 (11)
C67—C66—H66A110.1C5A—C4—H4113.7
C62—C66—H66B110.1C3—C4—H4113.7
C67—C66—H66B110.1C9—C10—C11115.1 (12)
H66A—C66—H66B108.4C9—C10—H10122.4
C68—C67—C72116.7 (9)C11—C10—H10122.4
C68—C67—C66122.7 (9)C10—C9—C1B113.8 (15)
C72—C67—C66120.6 (7)C10—C9—S2A119.3 (11)
O22—C82—C83110.6 (7)C10—C9—H9120.4
O22—C82—H82A109.5S2A—C9—H9120.4
C83—C82—H82A109.5C5B—C11—C10136.3 (15)
O22—C82—H82B109.5C10—C11—C8A101.7 (12)
C83—C82—H82B109.5C10—C11—H11129.1
H82A—C82—H82B108.1C8A—C11—H11129.1
O23—C83—O24123.3 (9)C5B—S1B—C7B89.6 (12)
O23—C83—C82123.8 (10)C5A—S1A—C7A86.0 (13)
O24—C83—C82112.9 (9)C4—C5A—C6A109.9 (18)
C52—C53—C54118.2 (9)C4—C5A—S1A127.4 (18)
C52—C53—C57118.4 (9)C6A—C5A—S1A122.6 (17)
C54—C53—C57123.3 (8)C5A—C6A—C1A121.8 (19)
C58—C57—C53110.2 (7)C5A—C6A—N1A102.1 (17)
C58—C57—H57A109.6C1A—C6A—N1A136 (2)
C53—C57—H57A109.6C6A—C1A—C2128 (2)
C58—C57—H57B109.6C6A—C1A—H1A115.9
C53—C57—H57B109.6C2—C1A—H1A115.9
H57A—C57—H57B108.1C11—C5B—C6B109.5 (17)
C63—C58—C59117.4 (9)C11—C5B—S1B137.7 (15)
C63—C58—C57123.7 (8)C6B—C5B—S1B112.7 (16)
C59—C58—C57118.7 (9)C5B—C6B—C1B119.6 (18)
C60—C59—C58119.8 (10)C5B—C6B—N1B111.8 (16)
C60—C59—H59120.1C1B—C6B—N1B128.6 (17)
C58—C59—H59120.1C7A—N1A—C6A119 (2)
C59—C60—C61121.1 (10)C7B—C8B—C4120.3 (13)
C59—C60—H60119.4C7B—C8B—S2B122.1 (12)
C61—C60—H60119.4C4—C8B—S2B117.2 (12)
C60—C61—C62122.1 (10)C6B—C1B—C9126 (2)
C60—C61—H61119.0C6B—C1B—H1B117.2
C62—C61—H61119.0C9—C1B—H1B117.2
C53—C52—C51118.7 (10)N1B—C7B—C8B120.4 (15)
C53—C52—H52120.7N1B—C7B—S1B116.5 (16)
C51—C52—H52120.7C8B—C7B—S1B123.0 (13)
C50—C51—C52120.8 (9)N1A—C7A—C8A130.7 (18)
C50—C51—H51119.6N1A—C7A—S1A110.2 (17)
C52—C51—H51119.6C8A—C7A—S1A119.1 (14)
C51—C50—C49121.4 (9)C7B—N1B—C6B109.2 (16)
C51—C50—H50119.3C7A—C8A—C11129.1 (15)
C49—C50—H50119.3C7A—C8A—S2A113.3 (13)
C78—C79—C80119.3 (10)C11—C8A—S2A117.6 (13)
C78—C79—H79120.4O1S—S1S2—C2S102.5 (12)
C80—C79—H79120.4O1S—S1S2—C1S107.5 (12)
C77—C78—C79122.8 (10)C2S—S1S2—C1S108.5 (9)
C77—C78—H78118.6
Na2—O14—C56—O1563.3 (13)C44—C12—C13—C1899.6 (11)
Na3—O14—C56—O15157.6 (8)C14—C13—C18—C174.1 (15)
Na2—O14—C56—C55115.2 (9)C12—C13—C18—C17169.6 (9)
Na3—O14—C56—C5520.9 (12)C14—C13—C18—O1174.8 (8)
O14—C56—C55—O132.7 (14)C12—C13—C18—O111.5 (14)
O15—C56—C55—O13178.5 (8)C19—O1—C18—C13100.2 (10)
C54—O13—C55—C56150.1 (8)Na1—O1—C18—C1394.2 (9)
Na3—O13—C55—C5628.7 (10)C19—O1—C18—C1778.8 (11)
C55—O13—C54—C4990.2 (10)Na1—O1—C18—C1786.9 (10)
Na3—O13—C54—C4988.4 (9)C18—O1—C19—C20141.0 (9)
C55—O13—C54—C5389.9 (9)Na1—O1—C19—C2051.9 (10)
Na3—O13—C54—C5391.4 (9)O1—C19—C20—O223.4 (18)
C53—C54—C49—C507.6 (14)O1—C19—C20—O3163.7 (10)
O13—C54—C49—C50172.6 (8)C35—C36—C31—C325.4 (14)
C53—C54—C49—C48170.6 (8)O7—C36—C31—C32172.8 (8)
O13—C54—C49—C489.2 (13)C35—C36—C31—C30172.3 (9)
C50—C49—C48—C8076.6 (11)O7—C36—C31—C309.6 (13)
C54—C49—C48—C80101.4 (9)C32—C31—C30—C2680.4 (11)
C49—C48—C80—C81101.3 (10)C36—C31—C30—C2697.2 (10)
C49—C48—C80—C7976.7 (10)C31—C30—C26—C2797.6 (10)
C79—C80—C81—C765.4 (13)C31—C30—C26—C2580.2 (10)
C48—C80—C81—C76172.7 (8)C25—C26—C27—C226.4 (14)
C79—C80—C81—O22176.1 (7)C30—C26—C27—C22171.5 (9)
C48—C80—C81—O225.8 (13)C25—C26—C27—O4174.7 (7)
C82—O22—C81—C8094.1 (9)C30—C26—C27—O47.4 (13)
Na3—O22—C81—C8083.0 (10)C28—O4—C27—C2287.1 (10)
C82—O22—C81—C7687.3 (9)Na1—O4—C27—C2294.1 (10)
Na3—O22—C81—C7695.6 (9)C28—O4—C27—C2694.0 (10)
C80—C81—C76—C774.3 (13)Na1—O4—C27—C2684.8 (10)
O22—C81—C76—C77177.2 (7)C27—O4—C28—C29160.4 (8)
C80—C81—C76—C75169.3 (8)Na1—O4—C28—C2920.6 (10)
O22—C81—C76—C759.2 (13)Na1—O5—C29—O6163.4 (9)
C77—C76—C75—C7179.3 (11)Na2—O5—C29—O666.6 (13)
C81—C76—C75—C7193.9 (10)Na1—O5—C29—C2818.9 (12)
C76—C75—C71—C7298.5 (10)Na2—O5—C29—C28115.8 (9)
C76—C75—C71—C7080.5 (10)Na2—O5—C29—Na196.9 (7)
C70—C71—C72—C676.8 (13)O4—C28—C29—O50.9 (14)
C75—C71—C72—C67172.2 (8)O4—C28—C29—O6177.0 (9)
C70—C71—C72—O19173.6 (8)O4—C28—C29—Na114.1 (7)
C75—C71—C72—O197.4 (13)C26—C27—C22—C237.0 (14)
C73—O19—C72—C7182.0 (10)O4—C27—C22—C23174.1 (8)
Na3—O19—C72—C7190.1 (9)C26—C27—C22—C21168.0 (9)
C73—O19—C72—C6798.4 (9)O4—C27—C22—C2110.9 (14)
Na3—O19—C72—C6789.5 (9)C27—C22—C21—C1790.7 (12)
C72—O19—C73—C74151.9 (8)C23—C22—C21—C1784.3 (11)
Na3—O19—C73—C7434.7 (10)C17—C16—C15—C143.9 (17)
Na3—O20—C74—O21138.7 (10)C16—C15—C14—C132.6 (17)
Na3—O20—C74—C7344.6 (10)C18—C13—C14—C151.3 (16)
O19—C73—C74—O21168.4 (9)C12—C13—C14—C15172.5 (10)
O19—C73—C74—O2014.6 (14)C45—O10—C46—C47168.7 (8)
Na3—O17—C65—O18164.4 (8)Na1—O10—C46—C4713.6 (10)
Na2—O17—C65—O1847 (2)Na2—O11—C47—O1219 (2)
Na3—O17—C65—C6418.6 (13)Na1—O11—C47—O12163.7 (9)
Na2—O17—C65—C64135.6 (10)Na2—O11—C47—C46153.7 (8)
C63—O16—C64—C65166.7 (8)Na1—O11—C47—C469.4 (14)
Na3—O16—C64—C6515.9 (9)Na2—O11—C47—Na1144.3 (16)
O17—C65—C64—O162.1 (14)O10—C46—C47—O113.5 (15)
O18—C65—C64—O16179.5 (8)O10—C46—C47—O12177.6 (9)
C64—O16—C63—C6289.7 (9)O10—C46—C47—Na19.7 (7)
Na3—O16—C63—C6287.3 (8)C36—C35—C34—C331.4 (14)
C64—O16—C63—C5888.7 (9)C39—C35—C34—C33178.4 (8)
Na3—O16—C63—C5894.3 (8)C35—C34—C33—C323.4 (15)
C58—C63—C62—C613.2 (12)C34—C33—C32—C313.8 (16)
O16—C63—C62—C61175.1 (7)C36—C31—C32—C330.5 (14)
C58—C63—C62—C66172.5 (8)C30—C31—C32—C33177.2 (9)
O16—C63—C62—C669.2 (12)C45—C40—C41—C422.4 (13)
C63—C62—C66—C67100.8 (9)C39—C40—C41—C42178.2 (8)
C61—C62—C66—C6774.6 (10)C40—C41—C42—C434.7 (14)
C71—C72—C67—C687.7 (13)C45—C44—C43—C420.9 (14)
O19—C72—C67—C68172.7 (7)C12—C44—C43—C42172.3 (9)
C71—C72—C67—C66170.4 (8)C41—C42—C43—C443.1 (15)
O19—C72—C67—C669.2 (12)C27—C22—C23—C242.1 (15)
C62—C66—C67—C6878.8 (10)C21—C22—C23—C24173.2 (9)
C62—C66—C67—C7299.2 (9)C22—C23—C24—C253.3 (16)
C81—O22—C82—C83160.1 (8)C23—C24—C25—C264.1 (15)
Na3—O22—C82—C8322.1 (10)C27—C26—C25—C240.6 (13)
Na3—O23—C83—O24168.7 (8)C30—C26—C25—C24177.3 (9)
Na2—O23—C83—O2468.8 (12)C13—C18—C17—C162.8 (14)
Na3—O23—C83—C8213.2 (13)O1—C18—C17—C16176.1 (8)
Na2—O23—C83—C82113.1 (9)C13—C18—C17—C21173.9 (9)
O22—C82—C83—O236.6 (14)O1—C18—C17—C217.2 (14)
O22—C82—C83—O24171.7 (8)C15—C16—C17—C181.2 (15)
C49—C54—C53—C527.5 (14)C15—C16—C17—C21178.0 (9)
O13—C54—C53—C52172.7 (8)C22—C21—C17—C1898.6 (11)
C49—C54—C53—C57169.5 (9)C22—C21—C17—C1678.1 (11)
O13—C54—C53—C5710.4 (13)O9—C38—O8—Na266.3 (12)
C52—C53—C57—C5881.7 (11)C37—C38—O8—Na2112.7 (9)
C54—C53—C57—C5895.2 (10)O9—C38—O8—Na1154.9 (8)
C62—C63—C58—C593.1 (13)C37—C38—O8—Na124.2 (11)
O16—C63—C58—C59175.2 (7)C4—C3—C2—C1A6 (5)
C62—C63—C58—C57172.0 (8)C4—C3—C2—S2B0.8 (18)
O16—C63—C58—C579.7 (12)C8B—S2B—C2—C31 (2)
C53—C57—C58—C6395.2 (10)C2—C3—C4—C5A6 (3)
C53—C57—C58—C5979.9 (10)C2—C3—C4—C8B0.1 (19)
C63—C58—C59—C600.8 (13)C11—C10—C9—C1B5 (5)
C57—C58—C59—C60174.5 (8)C11—C10—C9—S2A2 (2)
C58—C59—C60—C611.0 (14)C8A—S2A—C9—C101 (3)
C59—C60—C61—C620.9 (15)C9—C10—C11—C5B6 (3)
C63—C62—C61—C601.2 (13)C9—C10—C11—C8A3 (2)
C66—C62—C61—C60174.7 (9)C3—C4—C5A—C6A4 (4)
C54—C53—C52—C512.8 (14)C3—C4—C5A—S1A179 (2)
C57—C53—C52—C51174.3 (9)C7A—S1A—C5A—C4176 (3)
C53—C52—C51—C501.5 (15)C7A—S1A—C5A—C6A0 (3)
C52—C51—C50—C491.4 (16)C4—C5A—C6A—C1A1 (7)
C54—C49—C50—C513.1 (15)S1A—C5A—C6A—C1A178 (6)
C48—C49—C50—C51175.1 (9)C4—C5A—C6A—N1A175 (3)
C81—C80—C79—C782.5 (14)S1A—C5A—C6A—N1A1 (4)
C48—C80—C79—C78175.6 (9)C5A—C6A—C1A—C23 (12)
C80—C79—C78—C771.2 (16)N1A—C6A—C1A—C2172 (5)
C79—C78—C77—C762.4 (16)C3—C2—C1A—C6A5 (10)
C81—C76—C77—C780.3 (14)C10—C11—C5B—C6B4 (3)
C75—C76—C77—C78173.3 (9)C10—C11—C5B—S1B180 (2)
C72—C71—C70—C691.1 (14)C7B—S1B—C5B—C11180 (3)
C75—C71—C70—C69177.9 (9)C7B—S1B—C5B—C6B3 (2)
C71—C70—C69—C683.4 (15)C11—C5B—C6B—C1B1 (6)
C70—C69—C68—C672.5 (16)S1B—C5B—C6B—C1B179 (6)
C72—C67—C68—C692.9 (14)C11—C5B—C6B—N1B179 (2)
C66—C67—C68—C69175.1 (9)S1B—C5B—C6B—N1B4 (3)
C36—O7—C37—C38149.8 (8)C5A—C6A—N1A—C7A2 (4)
Na1—O7—C37—C3832.8 (9)C1A—C6A—N1A—C7A178 (7)
O8—C38—C37—O71.8 (13)C3—C4—C8B—C7B174 (2)
O9—C38—C37—O7179.0 (7)C3—C4—C8B—S2B1 (3)
C37—O7—C36—C3584.8 (10)C2—S2B—C8B—C7B174 (3)
Na1—O7—C36—C3592.1 (9)C2—S2B—C8B—C41 (3)
C37—O7—C36—C3193.5 (9)C5B—C6B—C1B—C91 (12)
Na1—O7—C36—C3189.6 (9)N1B—C6B—C1B—C9179 (5)
C31—C36—C35—C345.9 (14)C10—C9—C1B—C6B3 (11)
O7—C36—C35—C34172.2 (8)C4—C8B—C7B—N1B178 (3)
C31—C36—C35—C39173.8 (8)S2B—C8B—C7B—N1B6 (4)
O7—C36—C35—C398.0 (13)C4—C8B—C7B—S1B7 (4)
C36—C35—C39—C4095.7 (10)S2B—C8B—C7B—S1B179 (2)
C34—C35—C39—C4084.0 (11)C5B—S1B—C7B—N1B2 (3)
C35—C39—C40—C4593.7 (11)C5B—S1B—C7B—C8B173 (2)
C35—C39—C40—C4181.8 (10)C6A—N1A—C7A—C8A177 (3)
C41—C40—C45—C441.8 (14)C6A—N1A—C7A—S1A2 (4)
C39—C40—C45—C44173.9 (8)C5A—S1A—C7A—N1A1 (3)
C41—C40—C45—O10175.9 (7)C5A—S1A—C7A—C8A178 (2)
C39—C40—C45—O108.4 (13)C8B—C7B—N1B—C6B175 (3)
C46—O10—C45—C4091.4 (9)S1B—C7B—N1B—C6B0 (3)
Na1—O10—C45—C4091.5 (10)C5B—C6B—N1B—C7B2 (3)
C46—O10—C45—C4486.4 (10)C1B—C6B—N1B—C7B179 (6)
Na1—O10—C45—C4490.7 (10)N1A—C7A—C8A—C11177 (3)
C40—C45—C44—C433.4 (14)S1A—C7A—C8A—C114 (4)
O10—C45—C44—C43174.3 (7)N1A—C7A—C8A—S2A0 (5)
C40—C45—C44—C12169.8 (9)S1A—C7A—C8A—S2A179 (2)
O10—C45—C44—C1212.6 (13)C10—C11—C8A—C7A175 (3)
C43—C44—C12—C1379.7 (11)C10—C11—C8A—S2A2 (3)
C45—C44—C12—C1393.2 (11)C9—S2A—C8A—C7A177 (2)
C44—C12—C13—C1474.0 (12)C9—S2A—C8A—C111 (3)
Energy values (kcal mol-1) of single point calculations using the M06-2X/6-31G(d,p) level of theory for intermolecular interactions present in chains of polymorphs 1 to 3 (this article) and in CAMBAV01 (Huang et al., 2016) top
InteractionPolymorphCAMBAV01
aππ-8.97 to -8.09-9.48-8.16
bC—H···π-2.82 to -1.69-2.76 to -1.13-2.82 to -1.26-3.01 to -2.45
cC—H···S-2.82
dC—H···π and S···π-5.71 and -4.77-6.40-6.21
eC—H···S and S···π-7.15
fS···S-2.95 to -2.38-3.51 and -3.14-3.89-3.89 and -3.58
 

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