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Benzo[1,2-c:3,4-c′:5,6-c"]tri­thio­phene (D3h-BTT) is an easily prepared electron donor that readily forms charge–transfer complexes with organic acceptors. We report here two crystal structures of its charge–transfer complexes with 7,7,8,8-tetra­cyano­quinodi­methane (TCNQ) and buckminsterfullerene (C60). The D3h-BTT·TCNQ complex crystallizes with mixed layers of donors and acceptors, with an estimated degree of charge transfer at 0.09 e. In the D3h-BTT·C60·toluene complex, the central ring of BTT is `squeezed' by the C60 mol­ecules from both faces. However, the degree of charge transfer is low.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019013161/zl2760sup1.cif
Contains datablocks I, II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989019013161/zl2760Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989019013161/zl2760IIsup3.hkl
Contains datablock II

CCDC references: 1955656; 1955655

Key indicators

Structure: I
  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.044
  • wR factor = 0.112
  • Data-to-parameter ratio = 14.1
Structure: II
  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in main residue
  • R factor = 0.042
  • wR factor = 0.112
  • Data-to-parameter ratio = 5.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.978 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 41 Report
Alert level G PLAT013_ALERT_1_G N.O.K. _shelx_hkl_checksum Found in CIF ...... Please Check PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C49 -C54 . 1.45 Ang. PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C61 -C66 . 1.45 Ang. PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C73 -C78 . 1.45 Ang. PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C85 -C90 . 1.45 Ang. PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 80 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 12 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Datablock: II
Alert level A PLAT089_ALERT_3_A Poor Data / Parameter Ratio (Zmax < 18) ........ 3.49 Note
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.360 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00589 Ang.
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 120 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 120 Report PLAT013_ALERT_1_G N.O.K. _shelx_hkl_checksum Found in CIF ...... Please Check PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * sigma from Zero . 0.360 Note PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 1 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 100% Note PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 2 ) 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 1 45.96 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 2 14.04 Check PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C61 -C66 . 1.45 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C23 ..C66 3.05 Ang. x,y,-1+z = 1_554 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C50 ..C61 3.01 Ang. x,y,z = 1_555 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C61 ..C28B 3.11 Ang. x,y,1+z = 1_556 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C66 ..C1B 3.06 Ang. x,y,z = 1_555 Check PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 3769 Note
1 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL022_ALERT_1_A There is a mismatched ~ on line 413 BTT-<i>D~3~ ~h~</i> "squeezed" between two C~60~ molecules in <i>D</i>~3 If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~ PUBL022_ALERT_1_A There is a mismatched ~ on line 414 h~-BTT\\cdotC~60~\\cdottoluene. The minor disordered fullerene moiety is If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~
2 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

For both structures, data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016). Program(s) used to solve structure: SHELXT (Sheldrick, 2015a) for (I); SHELXT (Sheldrick, 2015a) for (II). Program(s) used to refine structure: SHELXL2018/1 (Sheldrick, 2015b) for (I); SHELXL2018/1 (Sheldrick, 2015b) for (II). For both structures, molecular graphics: DIAMOND (Brandenburg & Putz, 2012); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Benzo[1,2-c:3,4-c':5,6-c'']trithiophene–7,7,8,8-tetracyanoquinodimethane (I) top
Crystal data top
C12H6S3·C12H4N4F(000) = 3680
Mr = 450.54Dx = 1.435 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 14.2567 (3) ÅCell parameters from 9404 reflections
b = 39.0280 (7) Åθ = 3.3–69.9°
c = 15.2295 (3) ŵ = 3.41 mm1
β = 100.136 (1)°T = 298 K
V = 8341.6 (3) Å3Column, black
Z = 160.37 × 0.11 × 0.07 mm
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS
diffractometer
15720 independent reflections
Radiation source: INCOATEC IµS micro-focus source11912 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.050
ω scansθmax = 70.1°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
h = 1717
Tmin = 0.37, Tmax = 0.80k = 4747
69033 measured reflectionsl = 1818
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.044H-atom parameters constrained
wR(F2) = 0.112 w = 1/[σ2(Fo2) + (0.0446P)2 + 3.140P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
15720 reflectionsΔρmax = 0.47 e Å3
1118 parametersΔρmin = 0.57 e Å3
0 restraintsExtinction correction: SHELXL2018/1 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00038 (2)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S10.84055 (6)0.39144 (2)0.49559 (4)0.0749 (2)
S20.83062 (6)0.50480 (2)0.79935 (5)0.06945 (19)
S30.97852 (6)0.35327 (2)0.90678 (4)0.06507 (18)
C490.88457 (15)0.39131 (6)0.66490 (14)0.0441 (5)
C500.84862 (16)0.42488 (6)0.64055 (14)0.0474 (5)
C510.84686 (16)0.45071 (6)0.70970 (15)0.0469 (5)
C520.87809 (16)0.44200 (5)0.80186 (15)0.0449 (5)
C530.91165 (15)0.40751 (5)0.82677 (14)0.0426 (5)
C540.91554 (15)0.38240 (5)0.75838 (14)0.0421 (5)
C550.88401 (19)0.37071 (7)0.59225 (16)0.0574 (6)
H550.9048840.3480900.5953660.069*
C560.8224 (2)0.42822 (7)0.55060 (17)0.0648 (7)
H560.7974770.4482150.5224760.078*
C570.81906 (19)0.48428 (6)0.70003 (18)0.0602 (6)
H570.7964950.4946060.6453480.072*
C580.87337 (19)0.46929 (6)0.85742 (17)0.0567 (6)
H580.8913010.4684820.9191300.068*
C590.94359 (18)0.39493 (6)0.91007 (15)0.0546 (6)
H590.9460340.4075190.9622700.066*
C600.95148 (18)0.35195 (6)0.79388 (16)0.0533 (6)
H600.9600980.3327470.7600260.064*
N10.2591 (2)0.43047 (6)0.33043 (17)0.0854 (8)
N20.1476 (2)0.42514 (7)0.04713 (18)0.0909 (9)
N30.00125 (19)0.22220 (7)0.09289 (17)0.0787 (7)
N40.08798 (18)0.22423 (6)0.37656 (17)0.0734 (6)
C10.2214 (2)0.41435 (6)0.27299 (17)0.0598 (6)
C20.17541 (18)0.39441 (6)0.19893 (16)0.0524 (5)
C30.1598 (2)0.41159 (6)0.11411 (18)0.0626 (7)
C40.14938 (16)0.36084 (6)0.20744 (15)0.0468 (5)
C50.16313 (16)0.34399 (6)0.29316 (14)0.0478 (5)
H50.1905360.3560080.3439600.057*
C60.13704 (16)0.31135 (6)0.30055 (15)0.0477 (5)
H60.1455910.3011480.3565830.057*
C70.09582 (15)0.29167 (6)0.22303 (14)0.0443 (5)
C80.08292 (16)0.30846 (6)0.13756 (15)0.0500 (5)
H80.0564950.2963810.0865450.060*
C90.10842 (16)0.34123 (6)0.13049 (15)0.0504 (5)
H90.0993900.3514910.0745290.060*
C100.06977 (16)0.25799 (6)0.22977 (16)0.0489 (5)
C110.08081 (18)0.23987 (6)0.31212 (18)0.0543 (6)
C120.02986 (18)0.23842 (6)0.15278 (17)0.0553 (6)
S40.89924 (5)0.26364 (2)0.44991 (4)0.06419 (18)
S50.89951 (5)0.38717 (2)0.17110 (5)0.06666 (19)
S60.74345 (6)0.23932 (2)0.03393 (4)0.06735 (19)
C610.81337 (15)0.26352 (5)0.18689 (14)0.0422 (5)
C620.84797 (15)0.26921 (5)0.28141 (14)0.0426 (5)
C630.88671 (15)0.30189 (5)0.31239 (14)0.0442 (5)
C640.88625 (15)0.33001 (5)0.24852 (15)0.0444 (5)
C650.85021 (15)0.32449 (5)0.15600 (15)0.0448 (5)
C660.81512 (15)0.29083 (5)0.12405 (14)0.0436 (5)
C670.85041 (17)0.24630 (6)0.35012 (15)0.0521 (5)
H670.8279630.2239190.3428580.063*
C680.91787 (18)0.30205 (6)0.40273 (16)0.0561 (6)
H680.9458400.3208730.4345120.067*
C690.91584 (18)0.36313 (6)0.26580 (19)0.0588 (6)
H690.9415950.3714140.3221440.071*
C700.85299 (17)0.35368 (6)0.10659 (18)0.0552 (6)
H700.8320130.3549960.0453060.066*
C710.77918 (19)0.28094 (6)0.03891 (16)0.0578 (6)
H710.7747460.2952470.0104920.069*
C720.77642 (18)0.23411 (6)0.14584 (16)0.0527 (6)
H720.7700850.2136770.1756730.063*
N50.0065 (3)0.55087 (8)0.6289 (2)0.1136 (11)
N60.1009 (3)0.53006 (8)0.9116 (2)0.1167 (12)
N70.20976 (18)0.32793 (5)0.79665 (16)0.0666 (6)
N80.1443 (3)0.35063 (8)0.51307 (18)0.1000 (10)
C130.0348 (2)0.53153 (7)0.6840 (2)0.0784 (9)
C140.0698 (2)0.50701 (6)0.7522 (2)0.0634 (7)
C150.0866 (3)0.51971 (7)0.8411 (2)0.0794 (9)
C160.08646 (17)0.47346 (6)0.73223 (17)0.0534 (6)
C170.12012 (17)0.44925 (6)0.80242 (16)0.0516 (5)
H170.1286740.4563150.8616100.062*
C180.13914 (16)0.41679 (6)0.78343 (15)0.0485 (5)
H180.1597530.4015580.8297680.058*
C190.12832 (16)0.40499 (6)0.69263 (15)0.0470 (5)
C200.09238 (17)0.42897 (6)0.62247 (16)0.0546 (6)
H200.0830800.4218840.5632660.065*
C210.07233 (18)0.46135 (6)0.64201 (17)0.0585 (6)
H210.0486650.4763140.5958940.070*
C220.15167 (17)0.37213 (6)0.67347 (16)0.0505 (5)
C230.18467 (17)0.34764 (6)0.74240 (17)0.0516 (5)
C240.1464 (2)0.36010 (7)0.58407 (19)0.0651 (7)
S70.45070 (5)0.33951 (2)0.74534 (5)0.05738 (16)
S80.28412 (6)0.47068 (2)0.51692 (4)0.06695 (19)
S90.37613 (6)0.47960 (2)0.94335 (5)0.0723 (2)
C730.40777 (15)0.40025 (5)0.78651 (14)0.0438 (5)
C740.38254 (15)0.39779 (5)0.69105 (14)0.0420 (5)
C750.34447 (16)0.42764 (5)0.63916 (14)0.0434 (5)
C760.33288 (16)0.45949 (5)0.68329 (15)0.0447 (5)
C770.35436 (16)0.46162 (5)0.78007 (15)0.0447 (5)
C780.39107 (16)0.43212 (6)0.83154 (14)0.0453 (5)
C790.44628 (17)0.37044 (6)0.82335 (16)0.0526 (6)
H790.4676680.3673610.8841310.063*
C800.40149 (17)0.36586 (6)0.66086 (16)0.0508 (5)
H800.3888960.3593860.6011680.061*
C810.31984 (19)0.43039 (6)0.54856 (16)0.0552 (6)
H810.3223580.4123700.5090780.066*
C820.30046 (19)0.48487 (6)0.62408 (16)0.0563 (6)
H820.2887350.5072200.6403640.068*
C830.34359 (19)0.48894 (6)0.83340 (17)0.0581 (6)
H830.3209940.5102430.8119160.070*
C840.40570 (19)0.43872 (7)0.92096 (16)0.0581 (6)
H840.4291320.4227060.9645620.070*
N90.72274 (19)0.34886 (6)0.87636 (18)0.0768 (7)
N100.6576 (2)0.34271 (6)0.58647 (18)0.0805 (7)
N110.4812 (2)0.54939 (6)0.57408 (15)0.0775 (7)
N120.5506 (2)0.55348 (6)0.85586 (16)0.0849 (8)
C250.69586 (18)0.36239 (6)0.81055 (18)0.0550 (6)
C260.66168 (16)0.37944 (6)0.72796 (16)0.0494 (5)
C270.65884 (18)0.35911 (6)0.64893 (18)0.0566 (6)
C280.63244 (15)0.41299 (5)0.72477 (14)0.0436 (5)
C290.59686 (16)0.42969 (5)0.64131 (15)0.0474 (5)
H290.5933630.4175640.5882600.057*
C300.56859 (16)0.46263 (5)0.63902 (14)0.0465 (5)
H300.5456310.4729050.5843670.056*
C310.57332 (16)0.48223 (5)0.71983 (14)0.0437 (5)
C320.60779 (17)0.46534 (6)0.80345 (14)0.0487 (5)
H320.6104910.4773500.8565740.058*
C330.63603 (17)0.43252 (6)0.80562 (15)0.0489 (5)
H330.6583530.4221790.8603130.059*
C340.54562 (17)0.51595 (5)0.71695 (14)0.0466 (5)
C350.51007 (19)0.53373 (6)0.63650 (15)0.0526 (6)
C360.5492 (2)0.53617 (6)0.79555 (16)0.0573 (6)
S100.46319 (6)0.35807 (2)0.41424 (5)0.0803 (2)
S110.28792 (5)0.21874 (2)0.22857 (6)0.0743 (2)
S120.31096 (6)0.35350 (2)0.00664 (4)0.06436 (18)
C850.36342 (15)0.33969 (5)0.15849 (14)0.0439 (5)
C860.39724 (16)0.34094 (6)0.25398 (15)0.0476 (5)
C870.39319 (17)0.31054 (6)0.30705 (16)0.0525 (6)
C880.35319 (16)0.27905 (6)0.26459 (17)0.0516 (6)
C890.31797 (16)0.27810 (5)0.17079 (16)0.0469 (5)
C900.32373 (15)0.30874 (5)0.11668 (15)0.0442 (5)
C910.43345 (19)0.36839 (7)0.30488 (17)0.0602 (6)
H910.4408450.3901390.2820810.072*
C920.4277 (2)0.31677 (8)0.39511 (18)0.0712 (8)
H920.4313890.3002540.4395960.085*
C930.34102 (19)0.24779 (7)0.3036 (2)0.0685 (8)
H930.3598430.2432410.3640440.082*
C940.28058 (18)0.24686 (6)0.14272 (19)0.0593 (6)
H940.2544120.2416960.0838920.071*
C950.29310 (18)0.31296 (6)0.02765 (16)0.0533 (6)
H950.2654960.2956310.0102000.064*
C960.36077 (18)0.36586 (6)0.09813 (16)0.0550 (6)
H960.3835780.3878240.1128100.066*
N130.7165 (2)0.43205 (6)0.3054 (2)0.0913 (8)
N140.6326 (2)0.41094 (8)0.0233 (2)0.0984 (9)
N150.5910 (2)0.23135 (7)0.42366 (18)0.0826 (7)
N160.51627 (17)0.20817 (6)0.14068 (16)0.0693 (6)
C370.6901 (2)0.41224 (6)0.25165 (19)0.0623 (7)
C380.65620 (17)0.38776 (6)0.18357 (17)0.0529 (6)
C390.6429 (2)0.40055 (7)0.0943 (2)0.0650 (7)
C400.63911 (16)0.35419 (6)0.20266 (16)0.0474 (5)
C410.65520 (16)0.34202 (6)0.29330 (15)0.0496 (5)
H410.6791600.3569580.3393930.060*
C420.63616 (16)0.30945 (6)0.31230 (16)0.0502 (5)
H420.6471180.3021690.3713630.060*
C430.59909 (15)0.28564 (6)0.24280 (15)0.0466 (5)
C440.58559 (16)0.29757 (6)0.15162 (16)0.0511 (5)
H440.5633870.2824740.1053740.061*
C450.60463 (17)0.33007 (6)0.13286 (16)0.0512 (5)
H450.5954230.3372020.0736980.061*
C460.57684 (16)0.25262 (6)0.26187 (16)0.0497 (5)
C470.58572 (19)0.24062 (6)0.35168 (19)0.0580 (6)
C480.54294 (18)0.22815 (6)0.19383 (18)0.0533 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0959 (6)0.0910 (5)0.0356 (3)0.0076 (4)0.0058 (3)0.0051 (3)
S20.0870 (5)0.0435 (3)0.0730 (4)0.0036 (3)0.0007 (4)0.0051 (3)
S30.0829 (5)0.0601 (4)0.0482 (3)0.0125 (3)0.0005 (3)0.0126 (3)
C490.0428 (12)0.0518 (12)0.0378 (11)0.0036 (9)0.0071 (9)0.0004 (9)
C500.0487 (13)0.0562 (13)0.0361 (11)0.0012 (10)0.0046 (10)0.0052 (9)
C510.0475 (12)0.0469 (11)0.0443 (12)0.0015 (9)0.0029 (10)0.0047 (9)
C520.0477 (12)0.0442 (11)0.0411 (11)0.0041 (9)0.0027 (10)0.0014 (9)
C530.0427 (11)0.0460 (11)0.0378 (11)0.0043 (9)0.0033 (9)0.0015 (9)
C540.0409 (11)0.0444 (11)0.0408 (11)0.0032 (9)0.0068 (9)0.0005 (9)
C550.0661 (16)0.0644 (14)0.0413 (12)0.0023 (12)0.0081 (12)0.0056 (11)
C560.0796 (19)0.0694 (16)0.0436 (13)0.0074 (14)0.0058 (13)0.0087 (11)
C570.0686 (17)0.0509 (13)0.0564 (15)0.0024 (12)0.0021 (13)0.0075 (11)
C580.0677 (16)0.0498 (12)0.0493 (13)0.0018 (11)0.0009 (12)0.0049 (10)
C590.0657 (16)0.0573 (13)0.0384 (12)0.0002 (11)0.0023 (11)0.0017 (10)
C600.0602 (15)0.0492 (12)0.0502 (13)0.0040 (11)0.0090 (12)0.0013 (10)
N10.118 (2)0.0571 (13)0.0684 (16)0.0002 (14)0.0178 (16)0.0066 (12)
N20.128 (3)0.0706 (15)0.0647 (16)0.0065 (15)0.0089 (16)0.0093 (13)
N30.0828 (17)0.0795 (16)0.0707 (16)0.0114 (13)0.0049 (14)0.0265 (13)
N40.0771 (17)0.0714 (14)0.0670 (16)0.0029 (12)0.0003 (13)0.0032 (12)
C10.0738 (17)0.0462 (12)0.0530 (14)0.0064 (12)0.0060 (13)0.0028 (11)
C20.0555 (14)0.0518 (12)0.0466 (13)0.0067 (11)0.0001 (11)0.0035 (10)
C30.0782 (19)0.0515 (13)0.0531 (15)0.0019 (12)0.0023 (14)0.0025 (12)
C40.0419 (12)0.0543 (12)0.0424 (12)0.0061 (10)0.0022 (10)0.0067 (9)
C50.0501 (13)0.0537 (12)0.0362 (11)0.0022 (10)0.0020 (10)0.0077 (9)
C60.0474 (13)0.0572 (13)0.0365 (11)0.0030 (10)0.0017 (10)0.0038 (9)
C70.0360 (11)0.0532 (12)0.0428 (12)0.0032 (9)0.0045 (9)0.0090 (9)
C80.0477 (13)0.0620 (14)0.0383 (11)0.0014 (10)0.0023 (10)0.0124 (10)
C90.0518 (13)0.0584 (13)0.0387 (12)0.0029 (11)0.0016 (10)0.0047 (10)
C100.0415 (12)0.0558 (13)0.0485 (13)0.0030 (10)0.0049 (10)0.0075 (10)
C110.0500 (14)0.0546 (13)0.0558 (15)0.0024 (11)0.0024 (12)0.0087 (12)
C120.0543 (14)0.0556 (13)0.0550 (14)0.0030 (11)0.0068 (12)0.0129 (11)
S40.0804 (5)0.0743 (4)0.0371 (3)0.0056 (3)0.0084 (3)0.0057 (3)
S50.0687 (4)0.0444 (3)0.0905 (5)0.0013 (3)0.0239 (4)0.0107 (3)
S60.0868 (5)0.0655 (4)0.0451 (3)0.0074 (3)0.0013 (3)0.0053 (3)
C610.0402 (11)0.0472 (11)0.0393 (11)0.0045 (9)0.0075 (9)0.0038 (9)
C620.0410 (11)0.0481 (11)0.0394 (11)0.0025 (9)0.0087 (9)0.0047 (9)
C630.0433 (12)0.0486 (11)0.0421 (11)0.0031 (9)0.0110 (10)0.0018 (9)
C640.0406 (11)0.0427 (11)0.0519 (13)0.0023 (9)0.0135 (10)0.0007 (9)
C650.0406 (11)0.0465 (11)0.0492 (12)0.0079 (9)0.0138 (10)0.0066 (9)
C660.0439 (12)0.0488 (11)0.0388 (11)0.0057 (9)0.0090 (10)0.0038 (9)
C670.0579 (14)0.0560 (13)0.0424 (12)0.0052 (11)0.0084 (11)0.0036 (10)
C680.0620 (15)0.0609 (14)0.0454 (13)0.0052 (12)0.0097 (12)0.0073 (11)
C690.0576 (15)0.0495 (13)0.0710 (17)0.0007 (11)0.0158 (13)0.0050 (11)
C700.0545 (14)0.0533 (13)0.0601 (15)0.0077 (11)0.0162 (12)0.0132 (11)
C710.0711 (17)0.0596 (14)0.0413 (12)0.0049 (12)0.0063 (12)0.0076 (10)
C720.0603 (15)0.0505 (12)0.0465 (13)0.0023 (11)0.0068 (11)0.0024 (10)
N50.133 (3)0.0793 (19)0.126 (3)0.0074 (18)0.016 (2)0.0433 (19)
N60.189 (4)0.0684 (17)0.090 (2)0.001 (2)0.015 (2)0.0122 (16)
N70.0797 (16)0.0533 (12)0.0656 (14)0.0075 (11)0.0090 (12)0.0024 (11)
N80.145 (3)0.099 (2)0.0585 (16)0.0124 (19)0.0256 (17)0.0192 (14)
C130.089 (2)0.0539 (15)0.093 (2)0.0007 (14)0.0186 (18)0.0172 (15)
C140.0673 (17)0.0497 (13)0.0735 (18)0.0021 (12)0.0133 (14)0.0069 (12)
C150.109 (3)0.0457 (14)0.083 (2)0.0016 (15)0.015 (2)0.0017 (14)
C160.0507 (13)0.0489 (12)0.0610 (15)0.0041 (10)0.0106 (12)0.0049 (11)
C170.0582 (14)0.0479 (12)0.0478 (13)0.0053 (10)0.0069 (11)0.0007 (10)
C180.0515 (13)0.0479 (12)0.0453 (12)0.0044 (10)0.0060 (11)0.0038 (9)
C190.0442 (12)0.0492 (12)0.0475 (12)0.0081 (9)0.0082 (10)0.0009 (9)
C200.0546 (14)0.0617 (14)0.0461 (13)0.0045 (11)0.0052 (11)0.0031 (11)
C210.0609 (15)0.0561 (14)0.0563 (15)0.0041 (11)0.0047 (12)0.0134 (11)
C220.0503 (13)0.0542 (13)0.0470 (13)0.0066 (10)0.0082 (11)0.0032 (10)
C230.0533 (14)0.0485 (12)0.0529 (14)0.0037 (10)0.0092 (12)0.0095 (11)
C240.0800 (19)0.0609 (15)0.0547 (16)0.0079 (13)0.0127 (14)0.0061 (12)
S70.0606 (4)0.0472 (3)0.0654 (4)0.0073 (3)0.0142 (3)0.0076 (3)
S80.0949 (5)0.0567 (3)0.0443 (3)0.0029 (3)0.0015 (3)0.0117 (3)
S90.0988 (6)0.0692 (4)0.0477 (4)0.0023 (4)0.0098 (4)0.0153 (3)
C730.0418 (11)0.0475 (11)0.0423 (11)0.0017 (9)0.0081 (10)0.0051 (9)
C740.0413 (11)0.0447 (11)0.0402 (11)0.0021 (9)0.0074 (9)0.0016 (9)
C750.0445 (12)0.0459 (11)0.0390 (11)0.0040 (9)0.0049 (10)0.0023 (9)
C760.0469 (12)0.0439 (11)0.0421 (11)0.0056 (9)0.0044 (10)0.0008 (9)
C770.0448 (12)0.0461 (11)0.0427 (12)0.0064 (9)0.0060 (10)0.0016 (9)
C780.0462 (12)0.0509 (12)0.0387 (11)0.0044 (9)0.0075 (10)0.0000 (9)
C790.0541 (14)0.0563 (13)0.0469 (13)0.0031 (11)0.0081 (11)0.0105 (10)
C800.0557 (14)0.0492 (12)0.0477 (13)0.0007 (10)0.0098 (11)0.0008 (10)
C810.0694 (16)0.0526 (13)0.0412 (12)0.0012 (11)0.0035 (12)0.0000 (10)
C820.0706 (16)0.0445 (12)0.0513 (14)0.0000 (11)0.0035 (12)0.0043 (10)
C830.0708 (17)0.0488 (13)0.0540 (14)0.0026 (11)0.0093 (13)0.0058 (11)
C840.0674 (16)0.0660 (15)0.0394 (12)0.0004 (12)0.0051 (12)0.0010 (11)
N90.0838 (17)0.0633 (13)0.0770 (17)0.0007 (12)0.0036 (14)0.0205 (12)
N100.0923 (19)0.0686 (15)0.0800 (17)0.0004 (13)0.0132 (15)0.0177 (13)
N110.114 (2)0.0651 (14)0.0492 (13)0.0132 (13)0.0023 (13)0.0043 (11)
N120.147 (3)0.0539 (13)0.0531 (14)0.0025 (14)0.0143 (15)0.0099 (11)
C250.0553 (14)0.0446 (12)0.0631 (16)0.0009 (10)0.0049 (12)0.0059 (11)
C260.0471 (13)0.0460 (12)0.0546 (14)0.0015 (10)0.0072 (11)0.0037 (10)
C270.0569 (15)0.0479 (12)0.0631 (16)0.0002 (11)0.0052 (13)0.0013 (12)
C280.0432 (12)0.0439 (11)0.0433 (12)0.0020 (9)0.0066 (10)0.0019 (9)
C290.0539 (13)0.0472 (12)0.0404 (11)0.0007 (10)0.0062 (10)0.0039 (9)
C300.0560 (13)0.0461 (11)0.0354 (11)0.0004 (10)0.0027 (10)0.0001 (9)
C310.0486 (12)0.0431 (11)0.0394 (11)0.0031 (9)0.0074 (10)0.0008 (9)
C320.0609 (14)0.0501 (12)0.0344 (11)0.0042 (10)0.0062 (10)0.0015 (9)
C330.0569 (14)0.0519 (12)0.0363 (11)0.0028 (10)0.0042 (10)0.0057 (9)
C340.0571 (14)0.0445 (11)0.0370 (11)0.0037 (10)0.0048 (10)0.0005 (9)
C350.0709 (16)0.0454 (12)0.0405 (12)0.0008 (11)0.0069 (12)0.0038 (10)
C360.0838 (18)0.0417 (11)0.0450 (13)0.0029 (11)0.0075 (13)0.0001 (10)
S100.0899 (5)0.1019 (6)0.0447 (4)0.0193 (4)0.0004 (4)0.0171 (4)
S110.0696 (4)0.0508 (3)0.1102 (6)0.0055 (3)0.0370 (4)0.0210 (4)
S120.0869 (5)0.0653 (4)0.0415 (3)0.0021 (3)0.0129 (3)0.0090 (3)
C850.0443 (12)0.0466 (11)0.0421 (12)0.0053 (9)0.0117 (10)0.0011 (9)
C860.0475 (13)0.0540 (12)0.0415 (12)0.0084 (10)0.0083 (10)0.0006 (10)
C870.0473 (13)0.0680 (15)0.0431 (12)0.0147 (11)0.0104 (11)0.0086 (11)
C880.0440 (12)0.0562 (13)0.0579 (14)0.0115 (10)0.0179 (11)0.0166 (11)
C890.0434 (12)0.0468 (11)0.0540 (13)0.0073 (9)0.0178 (11)0.0047 (10)
C900.0433 (12)0.0466 (11)0.0451 (12)0.0036 (9)0.0144 (10)0.0010 (9)
C910.0644 (16)0.0628 (15)0.0512 (14)0.0118 (12)0.0042 (13)0.0071 (11)
C920.0765 (19)0.092 (2)0.0452 (14)0.0206 (16)0.0110 (14)0.0117 (13)
C930.0572 (16)0.0784 (18)0.0741 (18)0.0187 (13)0.0230 (14)0.0324 (15)
C940.0568 (15)0.0504 (13)0.0756 (18)0.0011 (11)0.0247 (14)0.0027 (12)
C950.0615 (15)0.0548 (13)0.0447 (12)0.0025 (11)0.0118 (11)0.0039 (10)
C960.0662 (16)0.0499 (12)0.0498 (13)0.0014 (11)0.0129 (12)0.0044 (10)
N130.128 (2)0.0527 (13)0.090 (2)0.0060 (14)0.0113 (18)0.0093 (13)
N140.117 (2)0.106 (2)0.0738 (18)0.0246 (18)0.0201 (17)0.0331 (16)
N150.103 (2)0.0782 (16)0.0676 (16)0.0159 (14)0.0169 (15)0.0172 (13)
N160.0773 (16)0.0559 (12)0.0716 (15)0.0093 (11)0.0048 (13)0.0017 (11)
C370.0772 (18)0.0440 (13)0.0659 (17)0.0103 (12)0.0129 (14)0.0057 (12)
C380.0542 (14)0.0507 (12)0.0544 (14)0.0094 (10)0.0106 (12)0.0050 (10)
C390.0689 (17)0.0607 (15)0.0662 (17)0.0121 (13)0.0142 (14)0.0124 (13)
C400.0421 (12)0.0489 (12)0.0515 (13)0.0074 (9)0.0090 (10)0.0016 (10)
C410.0503 (13)0.0503 (12)0.0462 (12)0.0052 (10)0.0030 (11)0.0012 (10)
C420.0482 (13)0.0531 (13)0.0471 (13)0.0059 (10)0.0023 (11)0.0055 (10)
C430.0395 (11)0.0485 (12)0.0516 (13)0.0066 (9)0.0078 (10)0.0018 (10)
C440.0488 (13)0.0538 (13)0.0495 (13)0.0038 (10)0.0052 (11)0.0030 (10)
C450.0519 (14)0.0559 (13)0.0449 (12)0.0062 (10)0.0059 (11)0.0038 (10)
C460.0441 (12)0.0494 (12)0.0557 (14)0.0064 (10)0.0088 (11)0.0044 (10)
C470.0600 (15)0.0503 (13)0.0629 (16)0.0077 (11)0.0089 (13)0.0074 (12)
C480.0516 (14)0.0481 (12)0.0601 (15)0.0001 (10)0.0089 (12)0.0094 (11)
Geometric parameters (Å, º) top
S1—C551.699 (3)S7—C801.699 (2)
S1—C561.705 (3)S7—C791.703 (3)
S2—C571.694 (3)S8—C811.696 (2)
S2—C581.699 (3)S8—C821.700 (3)
S3—C601.695 (2)S9—C831.697 (3)
S3—C591.704 (2)S9—C841.700 (3)
C49—C551.367 (3)C73—C791.365 (3)
C49—C501.432 (3)C73—C741.438 (3)
C49—C541.457 (3)C73—C781.460 (3)
C50—C561.361 (3)C74—C801.372 (3)
C50—C511.461 (3)C74—C751.458 (3)
C51—C571.369 (3)C75—C811.367 (3)
C51—C521.437 (3)C75—C761.436 (3)
C52—C581.369 (3)C76—C821.364 (3)
C52—C531.456 (3)C76—C771.454 (3)
C53—C591.362 (3)C77—C831.365 (3)
C53—C541.438 (3)C77—C781.439 (3)
C54—C601.367 (3)C78—C841.365 (3)
C55—H550.9300C79—H790.9300
C56—H560.9300C80—H800.9300
C57—H570.9300C81—H810.9300
C58—H580.9300C82—H820.9300
C59—H590.9300C83—H830.9300
C60—H600.9300C84—H840.9300
N1—C11.133 (3)N9—C251.138 (3)
N2—C31.135 (3)N10—C271.144 (3)
N3—C121.134 (3)N11—C351.144 (3)
N4—C111.145 (3)N12—C361.138 (3)
C1—C21.431 (3)C25—C261.431 (3)
C2—C41.374 (3)C26—C281.372 (3)
C2—C31.437 (4)C26—C271.436 (3)
C4—C91.435 (3)C28—C291.439 (3)
C4—C51.444 (3)C28—C331.441 (3)
C5—C61.337 (3)C29—C301.346 (3)
C5—H50.9300C29—H290.9300
C6—C71.444 (3)C30—C311.441 (3)
C6—H60.9300C30—H300.9300
C7—C101.375 (3)C31—C341.373 (3)
C7—C81.440 (3)C31—C321.441 (3)
C8—C91.339 (3)C32—C331.341 (3)
C8—H80.9300C32—H320.9300
C9—H90.9300C33—H330.9300
C10—C111.424 (4)C34—C351.422 (3)
C10—C121.431 (3)C34—C361.427 (3)
S4—C671.697 (2)S10—C911.693 (3)
S4—C681.703 (3)S10—C921.699 (3)
S5—C701.698 (3)S11—C931.691 (3)
S5—C691.702 (3)S11—C941.696 (3)
S6—C721.699 (2)S12—C961.698 (3)
S6—C711.700 (3)S12—C951.699 (2)
C61—C721.368 (3)C85—C961.370 (3)
C61—C661.436 (3)C85—C901.435 (3)
C61—C621.454 (3)C85—C861.450 (3)
C62—C671.372 (3)C86—C911.369 (3)
C62—C631.436 (3)C86—C871.442 (3)
C63—C681.369 (3)C87—C921.367 (4)
C63—C641.466 (3)C87—C881.457 (4)
C64—C691.371 (3)C88—C931.381 (3)
C64—C651.429 (3)C88—C891.429 (3)
C65—C701.370 (3)C89—C941.369 (3)
C65—C661.458 (3)C89—C901.463 (3)
C66—C711.363 (3)C90—C951.359 (3)
C67—H670.9300C91—H910.9300
C68—H680.9300C92—H920.9300
C69—H690.9300C93—H930.9300
C70—H700.9300C94—H940.9300
C71—H710.9300C95—H950.9300
C72—H720.9300C96—H960.9300
N5—C131.148 (4)N13—C371.141 (4)
N6—C151.132 (4)N14—C391.139 (4)
N7—C231.139 (3)N15—C471.144 (3)
N8—C241.138 (4)N16—C481.140 (3)
C13—C141.436 (4)C37—C381.430 (4)
C14—C161.374 (3)C38—C401.373 (3)
C14—C151.422 (4)C38—C391.430 (4)
C16—C211.433 (4)C40—C411.439 (3)
C16—C171.444 (3)C40—C451.440 (3)
C17—C181.338 (3)C41—C421.342 (3)
C17—H170.9300C41—H410.9300
C18—C191.440 (3)C42—C431.437 (3)
C18—H180.9300C42—H420.9300
C19—C221.369 (3)C43—C461.370 (3)
C19—C201.445 (3)C43—C441.445 (3)
C20—C211.340 (3)C44—C451.338 (3)
C20—H200.9300C44—H440.9300
C21—H210.9300C45—H450.9300
C22—C241.429 (3)C46—C481.429 (4)
C22—C231.436 (3)C46—C471.430 (3)
C55—S1—C5692.23 (12)C80—S7—C7992.19 (11)
C57—S2—C5892.80 (12)C81—S8—C8292.62 (12)
C60—S3—C5992.48 (11)C83—S9—C8492.19 (12)
C55—C49—C50112.2 (2)C79—C73—C74111.7 (2)
C55—C49—C54127.5 (2)C79—C73—C78128.3 (2)
C50—C49—C54120.31 (19)C74—C73—C78119.96 (19)
C56—C50—C49111.8 (2)C80—C74—C73111.75 (19)
C56—C50—C51128.5 (2)C80—C74—C75128.4 (2)
C49—C50—C51119.69 (19)C73—C74—C75119.85 (19)
C57—C51—C52111.4 (2)C81—C75—C76112.0 (2)
C57—C51—C50128.6 (2)C81—C75—C74128.0 (2)
C52—C51—C50119.96 (19)C76—C75—C74120.02 (19)
C58—C52—C51112.3 (2)C82—C76—C75111.9 (2)
C58—C52—C53127.4 (2)C82—C76—C77127.9 (2)
C51—C52—C53120.28 (19)C75—C76—C77120.19 (19)
C59—C53—C54112.3 (2)C83—C77—C78111.7 (2)
C59—C53—C52128.1 (2)C83—C77—C76128.5 (2)
C54—C53—C52119.60 (19)C78—C77—C76119.86 (19)
C60—C54—C53111.4 (2)C84—C78—C77111.7 (2)
C60—C54—C49128.5 (2)C84—C78—C73128.3 (2)
C53—C54—C49120.10 (19)C77—C78—C73119.98 (19)
C49—C55—S1111.75 (19)C73—C79—S7112.29 (18)
C49—C55—H55124.1C73—C79—H79123.9
S1—C55—H55124.1S7—C79—H79123.9
C50—C56—S1112.0 (2)C74—C80—S7112.05 (18)
C50—C56—H56124.0C74—C80—H80124.0
S1—C56—H56124.0S7—C80—H80124.0
C51—C57—S2112.05 (19)C75—C81—S8111.75 (18)
C51—C57—H57124.0C75—C81—H81124.1
S2—C57—H57124.0S8—C81—H81124.1
C52—C58—S2111.41 (19)C76—C82—S8111.78 (18)
C52—C58—H58124.3C76—C82—H82124.1
S2—C58—H58124.3S8—C82—H82124.1
C53—C59—S3111.61 (18)C77—C83—S9112.30 (19)
C53—C59—H59124.2C77—C83—H83123.9
S3—C59—H59124.2S9—C83—H83123.9
C54—C60—S3112.15 (18)C78—C84—S9112.16 (19)
C54—C60—H60123.9C78—C84—H84123.9
S3—C60—H60123.9S9—C84—H84123.9
N1—C1—C2178.4 (3)N9—C25—C26179.7 (3)
C4—C2—C1122.5 (2)C28—C26—C25122.0 (2)
C4—C2—C3121.9 (2)C28—C26—C27122.3 (2)
C1—C2—C3115.6 (2)C25—C26—C27115.8 (2)
N2—C3—C2179.9 (4)N10—C27—C26179.1 (3)
C2—C4—C9120.6 (2)C26—C28—C29121.4 (2)
C2—C4—C5121.6 (2)C26—C28—C33120.6 (2)
C9—C4—C5117.8 (2)C29—C28—C33117.96 (19)
C6—C5—C4121.0 (2)C30—C29—C28120.9 (2)
C6—C5—H5119.5C30—C29—H29119.6
C4—C5—H5119.5C28—C29—H29119.6
C5—C6—C7121.1 (2)C29—C30—C31121.1 (2)
C5—C6—H6119.4C29—C30—H30119.5
C7—C6—H6119.4C31—C30—H30119.5
C10—C7—C8120.6 (2)C34—C31—C30120.8 (2)
C10—C7—C6121.6 (2)C34—C31—C32121.2 (2)
C8—C7—C6117.8 (2)C30—C31—C32118.00 (19)
C9—C8—C7120.9 (2)C33—C32—C31120.8 (2)
C9—C8—H8119.5C33—C32—H32119.6
C7—C8—H8119.5C31—C32—H32119.6
C8—C9—C4121.4 (2)C32—C33—C28121.2 (2)
C8—C9—H9119.3C32—C33—H33119.4
C4—C9—H9119.3C28—C33—H33119.4
C7—C10—C11123.4 (2)C31—C34—C35123.5 (2)
C7—C10—C12121.5 (2)C31—C34—C36122.4 (2)
C11—C10—C12115.0 (2)C35—C34—C36114.1 (2)
N4—C11—C10177.3 (3)N11—C35—C34176.8 (3)
N3—C12—C10178.3 (3)N12—C36—C34177.0 (3)
C67—S4—C6892.47 (12)C91—S10—C9292.38 (13)
C70—S5—C6992.71 (12)C93—S11—C9492.66 (13)
C72—S6—C7192.39 (12)C96—S12—C9592.07 (12)
C72—C61—C66111.6 (2)C96—C85—C90111.6 (2)
C72—C61—C62128.1 (2)C96—C85—C86127.8 (2)
C66—C61—C62120.26 (19)C90—C85—C86120.58 (19)
C67—C62—C63111.8 (2)C91—C86—C87112.0 (2)
C67—C62—C61127.9 (2)C91—C86—C85128.3 (2)
C63—C62—C61120.31 (19)C87—C86—C85119.7 (2)
C68—C63—C62111.9 (2)C92—C87—C86111.1 (2)
C68—C63—C64128.8 (2)C92—C87—C88129.1 (2)
C62—C63—C64119.4 (2)C86—C87—C88119.7 (2)
C69—C64—C65112.1 (2)C93—C88—C89111.0 (2)
C69—C64—C63127.8 (2)C93—C88—C87128.6 (3)
C65—C64—C63120.03 (19)C89—C88—C87120.5 (2)
C70—C65—C64112.1 (2)C94—C89—C88112.6 (2)
C70—C65—C66127.4 (2)C94—C89—C90127.6 (2)
C64—C65—C66120.51 (19)C88—C89—C90119.8 (2)
C71—C66—C61112.1 (2)C95—C90—C85111.9 (2)
C71—C66—C65128.4 (2)C95—C90—C89128.4 (2)
C61—C66—C65119.4 (2)C85—C90—C89119.7 (2)
C62—C67—S4111.98 (18)C86—C91—S10112.0 (2)
C62—C67—H67124.0C86—C91—H91124.0
S4—C67—H67124.0S10—C91—H91124.0
C63—C68—S4111.88 (18)C87—C92—S10112.5 (2)
C63—C68—H68124.1C87—C92—H92123.8
S4—C68—H68124.1S10—C92—H92123.8
C64—C69—S5111.4 (2)C88—C93—S11112.2 (2)
C64—C69—H69124.3C88—C93—H93123.9
S5—C69—H69124.3S11—C93—H93123.9
C65—C70—S5111.6 (2)C89—C94—S11111.6 (2)
C65—C70—H70124.2C89—C94—H94124.2
S5—C70—H70124.2S11—C94—H94124.2
C66—C71—S6111.86 (18)C90—C95—S12112.35 (18)
C66—C71—H71124.1C90—C95—H95123.8
S6—C71—H71124.1S12—C95—H95123.8
C61—C72—S6112.00 (17)C85—C96—S12112.11 (18)
C61—C72—H72124.0C85—C96—H96123.9
S6—C72—H72124.0S12—C96—H96123.9
N5—C13—C14179.3 (4)N13—C37—C38179.3 (3)
C16—C14—C15122.4 (3)C40—C38—C39122.4 (2)
C16—C14—C13121.8 (3)C40—C38—C37122.3 (2)
C15—C14—C13115.8 (3)C39—C38—C37115.3 (2)
N6—C15—C14179.1 (4)N14—C39—C38179.5 (4)
C14—C16—C21121.7 (2)C38—C40—C41120.9 (2)
C14—C16—C17120.5 (2)C38—C40—C45121.2 (2)
C21—C16—C17117.8 (2)C41—C40—C45117.9 (2)
C18—C17—C16120.9 (2)C42—C41—C40121.0 (2)
C18—C17—H17119.6C42—C41—H41119.5
C16—C17—H17119.6C40—C41—H41119.5
C17—C18—C19121.3 (2)C41—C42—C43121.1 (2)
C17—C18—H18119.4C41—C42—H42119.5
C19—C18—H18119.4C43—C42—H42119.5
C22—C19—C18121.0 (2)C46—C43—C42121.4 (2)
C22—C19—C20121.1 (2)C46—C43—C44120.7 (2)
C18—C19—C20117.9 (2)C42—C43—C44117.9 (2)
C21—C20—C19120.5 (2)C45—C44—C43120.9 (2)
C21—C20—H20119.7C45—C44—H44119.6
C19—C20—H20119.7C43—C44—H44119.6
C20—C21—C16121.6 (2)C44—C45—C40121.2 (2)
C20—C21—H21119.2C44—C45—H45119.4
C16—C21—H21119.2C40—C45—H45119.4
C19—C22—C24122.4 (2)C43—C46—C48122.4 (2)
C19—C22—C23121.9 (2)C43—C46—C47121.7 (2)
C24—C22—C23115.7 (2)C48—C46—C47115.9 (2)
N7—C23—C22179.0 (3)N15—C47—C46178.5 (3)
N8—C24—C22178.5 (4)N16—C48—C46178.8 (3)
C55—C49—C50—C560.0 (3)C79—C73—C74—C801.3 (3)
C54—C49—C50—C56179.3 (2)C78—C73—C74—C80178.7 (2)
C55—C49—C50—C51178.1 (2)C79—C73—C74—C75177.1 (2)
C54—C49—C50—C512.6 (3)C78—C73—C74—C752.9 (3)
C56—C50—C51—C570.5 (4)C80—C74—C75—C810.5 (4)
C49—C50—C51—C57177.2 (2)C73—C74—C75—C81177.6 (2)
C56—C50—C51—C52179.8 (2)C80—C74—C75—C76177.6 (2)
C49—C50—C51—C522.1 (3)C73—C74—C75—C760.5 (3)
C57—C51—C52—C580.5 (3)C81—C75—C76—C820.3 (3)
C50—C51—C52—C58178.9 (2)C74—C75—C76—C82177.3 (2)
C57—C51—C52—C53179.4 (2)C81—C75—C76—C77179.2 (2)
C50—C51—C52—C530.1 (3)C74—C75—C76—C773.2 (3)
C58—C52—C53—C591.3 (4)C82—C76—C77—C832.7 (4)
C51—C52—C53—C59180.0 (2)C75—C76—C77—C83176.7 (2)
C58—C52—C53—C54177.1 (2)C82—C76—C77—C78178.0 (2)
C51—C52—C53—C541.5 (3)C75—C76—C77—C782.6 (3)
C59—C53—C54—C600.6 (3)C83—C77—C78—C840.2 (3)
C52—C53—C54—C60178.1 (2)C76—C77—C78—C84179.1 (2)
C59—C53—C54—C49179.7 (2)C83—C77—C78—C73179.9 (2)
C52—C53—C54—C491.0 (3)C76—C77—C78—C730.7 (3)
C55—C49—C54—C600.8 (4)C79—C73—C78—C843.7 (4)
C50—C49—C54—C60180.0 (2)C74—C73—C78—C84176.4 (2)
C55—C49—C54—C53179.7 (2)C79—C73—C78—C77176.5 (2)
C50—C49—C54—C531.1 (3)C74—C73—C78—C773.5 (3)
C50—C49—C55—S10.1 (3)C74—C73—C79—S71.0 (3)
C54—C49—C55—S1179.20 (18)C78—C73—C79—S7179.09 (18)
C56—S1—C55—C490.1 (2)C80—S7—C79—C730.31 (19)
C49—C50—C56—S10.0 (3)C73—C74—C80—S71.1 (2)
C51—C50—C56—S1177.9 (2)C75—C74—C80—S7177.14 (18)
C55—S1—C56—C500.1 (2)C79—S7—C80—C740.47 (19)
C52—C51—C57—S20.2 (3)C76—C75—C81—S80.4 (3)
C50—C51—C57—S2179.2 (2)C74—C75—C81—S8176.93 (19)
C58—S2—C57—C510.2 (2)C82—S8—C81—C750.4 (2)
C51—C52—C58—S20.7 (3)C75—C76—C82—S80.0 (3)
C53—C52—C58—S2179.40 (19)C77—C76—C82—S8179.44 (19)
C57—S2—C58—C520.5 (2)C81—S8—C82—C760.2 (2)
C54—C53—C59—S30.2 (3)C78—C77—C83—S90.3 (3)
C52—C53—C59—S3178.40 (19)C76—C77—C83—S9178.99 (19)
C60—S3—C59—C530.2 (2)C84—S9—C83—C770.2 (2)
C53—C54—C60—S30.8 (3)C77—C78—C84—S90.0 (3)
C49—C54—C60—S3179.78 (18)C73—C78—C84—S9179.92 (19)
C59—S3—C60—C540.6 (2)C83—S9—C84—C780.1 (2)
C1—C2—C4—C9176.4 (2)C25—C26—C28—C29179.1 (2)
C3—C2—C4—C92.3 (4)C27—C26—C28—C290.2 (3)
C1—C2—C4—C52.8 (4)C25—C26—C28—C330.6 (3)
C3—C2—C4—C5178.5 (2)C27—C26—C28—C33179.8 (2)
C2—C4—C5—C6179.7 (2)C26—C28—C29—C30179.9 (2)
C9—C4—C5—C61.1 (3)C33—C28—C29—C300.5 (3)
C4—C5—C6—C71.1 (3)C28—C29—C30—C310.2 (3)
C5—C6—C7—C10179.2 (2)C29—C30—C31—C34179.1 (2)
C5—C6—C7—C80.6 (3)C29—C30—C31—C321.0 (3)
C10—C7—C8—C9179.8 (2)C34—C31—C32—C33179.0 (2)
C6—C7—C8—C90.0 (3)C30—C31—C32—C331.1 (3)
C7—C8—C9—C40.0 (3)C31—C32—C33—C280.3 (4)
C2—C4—C9—C8179.8 (2)C26—C28—C33—C32179.9 (2)
C5—C4—C9—C80.5 (3)C29—C28—C33—C320.5 (3)
C8—C7—C10—C11179.9 (2)C30—C31—C34—C350.7 (4)
C6—C7—C10—C110.0 (3)C32—C31—C34—C35179.2 (2)
C8—C7—C10—C120.5 (3)C30—C31—C34—C36179.9 (2)
C6—C7—C10—C12179.3 (2)C32—C31—C34—C360.0 (4)
C72—C61—C62—C670.5 (4)C96—C85—C86—C910.3 (4)
C66—C61—C62—C67179.2 (2)C90—C85—C86—C91177.3 (2)
C72—C61—C62—C63178.5 (2)C96—C85—C86—C87179.2 (2)
C66—C61—C62—C631.8 (3)C90—C85—C86—C871.6 (3)
C67—C62—C63—C680.9 (3)C91—C86—C87—C920.7 (3)
C61—C62—C63—C68178.3 (2)C85—C86—C87—C92179.8 (2)
C67—C62—C63—C64177.5 (2)C91—C86—C87—C88177.7 (2)
C61—C62—C63—C643.3 (3)C85—C86—C87—C881.4 (3)
C68—C63—C64—C691.2 (4)C92—C87—C88—C930.3 (4)
C62—C63—C64—C69176.9 (2)C86—C87—C88—C93178.4 (2)
C68—C63—C64—C65180.0 (2)C92—C87—C88—C89178.0 (2)
C62—C63—C64—C651.9 (3)C86—C87—C88—C890.0 (3)
C69—C64—C65—C700.5 (3)C93—C88—C89—C940.4 (3)
C63—C64—C65—C70178.43 (19)C87—C88—C89—C94178.2 (2)
C69—C64—C65—C66180.0 (2)C93—C88—C89—C90179.8 (2)
C63—C64—C65—C661.0 (3)C87—C88—C89—C901.2 (3)
C72—C61—C66—C710.3 (3)C96—C85—C90—C950.1 (3)
C62—C61—C66—C71179.4 (2)C86—C85—C90—C95177.8 (2)
C72—C61—C66—C65178.6 (2)C96—C85—C90—C89178.4 (2)
C62—C61—C66—C651.1 (3)C86—C85—C90—C890.4 (3)
C70—C65—C66—C711.1 (4)C94—C89—C90—C950.4 (4)
C64—C65—C66—C71179.5 (2)C88—C89—C90—C95178.9 (2)
C70—C65—C66—C61176.8 (2)C94—C89—C90—C85178.4 (2)
C64—C65—C66—C612.6 (3)C88—C89—C90—C850.9 (3)
C63—C62—C67—S40.5 (3)C87—C86—C91—S100.5 (3)
C61—C62—C67—S4178.62 (18)C85—C86—C91—S10179.49 (19)
C68—S4—C67—C620.0 (2)C92—S10—C91—C860.2 (2)
C62—C63—C68—S40.9 (3)C86—C87—C92—S100.6 (3)
C64—C63—C68—S4177.30 (18)C88—C87—C92—S10177.6 (2)
C67—S4—C68—C630.5 (2)C91—S10—C92—C870.2 (2)
C65—C64—C69—S50.3 (2)C89—C88—C93—S110.5 (3)
C63—C64—C69—S5178.57 (18)C87—C88—C93—S11178.00 (19)
C70—S5—C69—C640.00 (19)C94—S11—C93—C880.4 (2)
C64—C65—C70—S50.5 (2)C88—C89—C94—S110.1 (3)
C66—C65—C70—S5179.94 (18)C90—C89—C94—S11179.47 (18)
C69—S5—C70—C650.31 (19)C93—S11—C94—C890.14 (19)
C61—C66—C71—S60.0 (3)C85—C90—C95—S120.1 (3)
C65—C66—C71—S6178.00 (18)C89—C90—C95—S12177.99 (18)
C72—S6—C71—C660.3 (2)C96—S12—C95—C900.3 (2)
C66—C61—C72—S60.5 (3)C90—C85—C96—S120.3 (3)
C62—C61—C72—S6179.15 (18)C86—C85—C96—S12177.48 (18)
C71—S6—C72—C610.5 (2)C95—S12—C96—C850.3 (2)
C15—C14—C16—C21177.8 (3)C39—C38—C40—C41178.7 (2)
C13—C14—C16—C211.8 (4)C37—C38—C40—C410.3 (4)
C15—C14—C16—C171.5 (4)C39—C38—C40—C451.3 (4)
C13—C14—C16—C17178.9 (3)C37—C38—C40—C45179.7 (2)
C14—C16—C17—C18178.0 (2)C38—C40—C41—C42178.2 (2)
C21—C16—C17—C181.3 (4)C45—C40—C41—C421.8 (3)
C16—C17—C18—C191.0 (4)C40—C41—C42—C430.0 (3)
C17—C18—C19—C22177.3 (2)C41—C42—C43—C46178.1 (2)
C17—C18—C19—C202.5 (3)C41—C42—C43—C441.8 (3)
C22—C19—C20—C21178.1 (2)C46—C43—C44—C45178.0 (2)
C18—C19—C20—C211.7 (3)C42—C43—C44—C451.8 (3)
C19—C20—C21—C160.6 (4)C43—C44—C45—C400.0 (3)
C14—C16—C21—C20177.2 (2)C38—C40—C45—C44178.2 (2)
C17—C16—C21—C202.1 (4)C41—C40—C45—C441.8 (3)
C18—C19—C22—C24176.8 (2)C42—C43—C46—C48177.8 (2)
C20—C19—C22—C243.0 (4)C44—C43—C46—C482.3 (3)
C18—C19—C22—C232.2 (3)C42—C43—C46—C472.5 (3)
C20—C19—C22—C23178.0 (2)C44—C43—C46—C47177.3 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C57—H57···S8i0.932.873.803 (3)175
C58—H58···N6ii0.932.563.472 (4)166
C82—H82···N13i0.932.523.438 (3)171
C92—H92···N3iii0.932.523.367 (4)151
C96—H96···N12i0.932.493.419 (3)177
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z+2; (iii) x+1/2, y+1/2, z+1/2.
Benzo[1,2-c:3,4-c':5,6-c'']trithiophene–\ buckminsterfullerene–toluene (II) top
Crystal data top
C12H6S3·C60·C7H8F(000) = 1072
Mr = 1059.08Dx = 1.634 Mg m3
Monoclinic, P21Cu Kα radiation, λ = 1.54178 Å
a = 10.0139 (6) ÅCell parameters from 9987 reflections
b = 17.4327 (10) Åθ = 3.6–74.5°
c = 13.0286 (8) ŵ = 2.05 mm1
β = 108.816 (2)°T = 150 K
V = 2152.8 (2) Å3Plate, dark red
Z = 20.33 × 0.30 × 0.03 mm
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS
diffractometer
7520 independent reflections
Radiation source: INCOATEC IµS micro–focus source7066 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.035
Detector resolution: 10.4167 pixels mm-1θmax = 74.5°, θmin = 3.6°
ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 2021
Tmin = 0.76, Tmax = 0.94l = 1516
16787 measured reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.042 w = 1/[σ2(Fo2) + (0.064P)2 + 0.870P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.112(Δ/σ)max = 0.001
S = 1.04Δρmax = 0.33 e Å3
7520 reflectionsΔρmin = 0.26 e Å3
1307 parametersExtinction correction: SHELXL2018/1 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
3769 restraintsExtinction coefficient: 0.0009 (2)
Primary atom site location: dualAbsolute structure: Refined as an inversion twin
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.36 (2)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The H-atoms of the lattice toluene molecule were included as riding contributions in idealized positions. The C60 unit is disordered over two sites in a 0.766 (3)/0.234 (3) ratio and was refined as a 2-component inversion twin with restraints that the geometries of the two components be comparable.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C10.5825 (9)0.6221 (5)0.5098 (6)0.0540 (17)0.766 (3)
C20.4772 (8)0.6029 (4)0.4111 (6)0.0492 (15)0.766 (3)
C30.3890 (6)0.5410 (4)0.4041 (6)0.0497 (14)0.766 (3)
C40.4054 (7)0.4963 (5)0.5022 (6)0.0463 (15)0.766 (3)
C50.5083 (8)0.5143 (4)0.5987 (6)0.0467 (14)0.766 (3)
C60.5993 (8)0.5784 (4)0.6035 (6)0.0505 (15)0.766 (3)
C70.5334 (13)0.6162 (9)0.3226 (10)0.0520 (17)0.766 (3)
C80.5013 (9)0.5674 (6)0.2342 (8)0.0450 (16)0.766 (3)
C90.4092 (10)0.5025 (6)0.2293 (8)0.0478 (18)0.766 (3)
C100.3548 (7)0.4894 (5)0.3134 (6)0.0460 (15)0.766 (3)
C110.3487 (6)0.4131 (5)0.3522 (6)0.0486 (15)0.766 (3)
C120.3816 (6)0.4160 (5)0.4710 (6)0.0501 (15)0.766 (3)
C130.4594 (8)0.3582 (5)0.5346 (7)0.0533 (17)0.766 (3)
C140.5665 (8)0.3800 (5)0.6359 (7)0.0504 (17)0.766 (3)
C150.6857 (8)0.3265 (5)0.6504 (6)0.0489 (17)0.766 (3)
C160.6506 (10)0.2751 (6)0.5593 (7)0.0551 (18)0.766 (3)
C170.5081 (8)0.2966 (4)0.4854 (7)0.0569 (16)0.766 (3)
C180.4778 (8)0.2935 (4)0.3755 (7)0.0606 (18)0.766 (3)
C190.3969 (8)0.3520 (5)0.3078 (7)0.0561 (18)0.766 (3)
C200.4537 (9)0.3654 (5)0.2185 (6)0.0556 (18)0.766 (3)
C210.4630 (14)0.4399 (7)0.1817 (13)0.0547 (18)0.766 (3)
C220.5858 (7)0.4666 (5)0.1567 (4)0.0470 (14)0.766 (3)
C230.6968 (8)0.4171 (4)0.1704 (5)0.0535 (14)0.766 (3)
C240.6885 (10)0.3388 (5)0.2091 (6)0.0540 (17)0.766 (3)
C250.5759 (9)0.3132 (5)0.2332 (6)0.0572 (18)0.766 (3)
C260.5918 (11)0.2674 (6)0.3299 (8)0.062 (2)0.766 (3)
C270.7265 (12)0.2491 (8)0.3999 (8)0.063 (2)0.766 (3)
C280.8479 (10)0.2748 (5)0.3730 (6)0.0593 (18)0.766 (3)
C290.8294 (9)0.3174 (5)0.2797 (7)0.0598 (17)0.766 (3)
C300.9217 (9)0.3824 (5)0.2855 (7)0.0560 (16)0.766 (3)
C310.8404 (9)0.4437 (6)0.2172 (8)0.0526 (17)0.766 (3)
C320.8646 (9)0.5175 (6)0.2486 (7)0.0553 (18)0.766 (3)
C330.9718 (8)0.5404 (5)0.3497 (7)0.0563 (18)0.766 (3)
C341.0504 (6)0.4800 (6)0.4123 (6)0.0533 (15)0.766 (3)
C351.0241 (8)0.4006 (6)0.3809 (7)0.0526 (16)0.766 (3)
C360.6798 (11)0.6448 (8)0.3674 (7)0.0512 (18)0.766 (3)
C370.9523 (9)0.2934 (5)0.4729 (7)0.0568 (17)0.766 (3)
C380.9006 (13)0.2814 (9)0.5634 (10)0.0510 (17)0.766 (3)
C390.7525 (12)0.2525 (8)0.5171 (8)0.0564 (19)0.766 (3)
C400.8212 (8)0.3525 (5)0.6940 (8)0.0434 (17)0.766 (3)
C410.9324 (9)0.3312 (5)0.6520 (8)0.0445 (17)0.766 (3)
C421.0434 (7)0.3564 (5)0.4805 (6)0.0541 (15)0.766 (3)
C431.0772 (7)0.4077 (5)0.5717 (6)0.0488 (15)0.766 (3)
C441.0824 (6)0.4834 (5)0.5312 (6)0.0506 (15)0.766 (3)
C451.0348 (7)0.5456 (5)0.5775 (6)0.0543 (17)0.766 (3)
C460.9526 (8)0.6051 (4)0.5090 (7)0.0583 (17)0.766 (3)
C470.9752 (8)0.5329 (5)0.6657 (6)0.0519 (17)0.766 (3)
C480.9687 (14)0.4597 (6)0.7037 (12)0.0494 (17)0.766 (3)
C490.8437 (7)0.4315 (4)0.7269 (4)0.0432 (13)0.766 (3)
C500.7336 (7)0.4816 (4)0.7135 (4)0.0469 (13)0.766 (3)
C510.5910 (9)0.4562 (5)0.6667 (7)0.0474 (16)0.766 (3)
C520.7417 (9)0.5587 (4)0.6758 (6)0.0468 (15)0.766 (3)
C530.8558 (8)0.5851 (4)0.6505 (6)0.0514 (16)0.766 (3)
C540.8382 (9)0.6303 (5)0.5554 (7)0.0556 (18)0.766 (3)
C550.7050 (11)0.6483 (7)0.4845 (8)0.058 (2)0.766 (3)
C560.7818 (10)0.6222 (6)0.3267 (7)0.0552 (18)0.766 (3)
C570.7463 (9)0.5708 (5)0.2337 (6)0.0503 (17)0.766 (3)
C580.9240 (8)0.6016 (5)0.3989 (7)0.0583 (17)0.766 (3)
C591.0225 (10)0.3970 (5)0.6554 (8)0.0478 (18)0.766 (3)
C600.6084 (8)0.5454 (5)0.1900 (7)0.0462 (17)0.766 (3)
C1B0.7550 (19)0.4162 (11)0.7180 (14)0.041 (3)0.234 (3)
C2B0.785 (3)0.3427 (15)0.686 (3)0.042 (3)0.234 (3)
C3B0.901 (3)0.3227 (19)0.655 (3)0.046 (4)0.234 (3)
C4B1.005 (4)0.3828 (16)0.664 (3)0.048 (4)0.234 (3)
C5B0.978 (5)0.4557 (16)0.696 (4)0.049 (4)0.234 (3)
C6B0.853 (2)0.4763 (12)0.7254 (15)0.044 (3)0.234 (3)
C7B0.650 (3)0.3128 (15)0.622 (2)0.053 (3)0.234 (3)
C8B0.638 (3)0.270 (2)0.530 (2)0.058 (4)0.234 (3)
C9B0.759 (3)0.251 (3)0.499 (2)0.057 (4)0.234 (3)
C10B0.889 (4)0.278 (3)0.560 (3)0.051 (4)0.234 (3)
C11B0.990 (3)0.3087 (14)0.5117 (18)0.055 (3)0.234 (3)
C12B1.057 (3)0.3757 (13)0.5728 (19)0.052 (3)0.234 (3)
C13B1.089 (2)0.4383 (14)0.5221 (17)0.056 (3)0.234 (3)
C14B1.067 (3)0.5142 (14)0.5608 (18)0.052 (3)0.234 (3)
C15B1.017 (2)0.5608 (12)0.4604 (16)0.058 (3)0.234 (3)
C16B1.004 (3)0.5138 (14)0.3669 (19)0.056 (3)0.234 (3)
C17B1.049 (3)0.4354 (14)0.4067 (17)0.050 (3)0.234 (3)
C18B0.986 (2)0.3714 (13)0.349 (2)0.055 (3)0.234 (3)
C19B0.949 (2)0.3064 (12)0.3993 (17)0.059 (3)0.234 (3)
C20B0.808 (2)0.2760 (16)0.338 (2)0.060 (3)0.234 (3)
C21B0.706 (3)0.249 (3)0.381 (2)0.060 (4)0.234 (3)
C22B0.560 (3)0.270 (2)0.342 (2)0.059 (4)0.234 (3)
C23B0.525 (2)0.3118 (14)0.248 (2)0.056 (3)0.234 (3)
C24B0.627 (2)0.3417 (14)0.198 (2)0.053 (3)0.234 (3)
C25B0.763 (2)0.3257 (13)0.2389 (19)0.055 (3)0.234 (3)
C26B0.864 (2)0.3857 (13)0.2431 (19)0.056 (3)0.234 (3)
C27B0.826 (3)0.4643 (14)0.213 (3)0.052 (3)0.234 (3)
C28B0.677 (2)0.4785 (11)0.1663 (15)0.046 (3)0.234 (3)
C29B0.582 (2)0.4188 (12)0.1575 (15)0.047 (3)0.234 (3)
C30B0.454 (5)0.4355 (17)0.185 (4)0.051 (4)0.234 (3)
C31B0.422 (3)0.3711 (15)0.242 (2)0.053 (3)0.234 (3)
C32B0.371 (3)0.3803 (14)0.3229 (18)0.050 (3)0.234 (3)
C33B0.347 (2)0.4552 (14)0.3628 (16)0.051 (3)0.234 (3)
C34B0.376 (3)0.5172 (13)0.3057 (19)0.050 (3)0.234 (3)
C35B0.429 (4)0.5078 (17)0.216 (3)0.048 (4)0.234 (3)
C36B0.535 (3)0.3675 (15)0.611 (2)0.051 (3)0.234 (3)
C37B0.650 (3)0.5535 (15)0.196 (3)0.043 (3)0.234 (3)
C38B0.778 (3)0.5856 (15)0.263 (2)0.054 (3)0.234 (3)
C39B0.896 (3)0.5305 (15)0.275 (2)0.052 (3)0.234 (3)
C40B0.917 (2)0.6165 (13)0.449 (2)0.059 (3)0.234 (3)
C41B0.793 (3)0.631 (2)0.356 (2)0.059 (4)0.234 (3)
C42B0.530 (3)0.5710 (19)0.225 (3)0.048 (4)0.234 (3)
C43B0.543 (4)0.617 (3)0.320 (3)0.051 (4)0.234 (3)
C44B0.444 (2)0.5848 (13)0.3676 (17)0.054 (3)0.234 (3)
C45B0.482 (2)0.5887 (12)0.4826 (17)0.056 (3)0.234 (3)
C46B0.450 (2)0.5222 (13)0.5355 (19)0.050 (3)0.234 (3)
C47B0.625 (2)0.6197 (15)0.5438 (19)0.055 (3)0.234 (3)
C48B0.727 (3)0.647 (3)0.503 (2)0.054 (4)0.234 (3)
C49B0.875 (3)0.6243 (19)0.5425 (19)0.055 (4)0.234 (3)
C50B0.911 (2)0.5809 (13)0.6355 (18)0.053 (3)0.234 (3)
C51B1.014 (2)0.5217 (14)0.647 (2)0.051 (3)0.234 (3)
C52B0.808 (2)0.5537 (12)0.6841 (18)0.047 (3)0.234 (3)
C53B0.670 (2)0.5713 (13)0.6429 (18)0.051 (3)0.234 (3)
C54B0.571 (2)0.5106 (12)0.6419 (18)0.049 (3)0.234 (3)
C55B0.607 (3)0.4339 (13)0.673 (3)0.044 (3)0.234 (3)
C56B0.429 (3)0.3823 (14)0.5176 (19)0.053 (3)0.234 (3)
C57B0.416 (2)0.3363 (11)0.4237 (16)0.058 (3)0.234 (3)
C58B0.385 (2)0.4588 (14)0.4783 (16)0.046 (3)0.234 (3)
C59B0.669 (3)0.647 (3)0.384 (2)0.052 (4)0.234 (3)
C60B0.521 (2)0.2805 (13)0.4354 (19)0.060 (3)0.234 (3)
S10.97554 (9)0.45936 (7)0.99949 (7)0.0350 (2)
S20.37194 (12)0.62544 (6)0.86134 (11)0.0451 (3)
S30.40982 (11)0.25794 (6)0.88610 (10)0.0411 (3)
C610.7135 (4)0.4919 (2)0.9390 (3)0.0228 (7)
C620.5760 (4)0.5304 (2)0.9076 (3)0.0225 (7)
C630.4502 (4)0.4853 (2)0.8857 (3)0.0238 (7)
C640.4586 (4)0.4022 (2)0.8906 (3)0.0242 (7)
C650.5932 (4)0.3644 (2)0.9175 (3)0.0229 (7)
C660.7225 (3)0.4105 (2)0.9436 (2)0.0220 (7)
C670.8582 (4)0.3847 (2)0.9754 (3)0.0286 (8)
H670.894 (4)0.336 (3)0.990 (4)0.026 (11)*
C680.8437 (4)0.5261 (2)0.9675 (3)0.0296 (8)
H680.861 (5)0.582 (3)0.964 (4)0.035 (12)*
C690.5487 (4)0.6071 (2)0.8962 (4)0.0327 (8)
H690.612 (5)0.655 (3)0.908 (4)0.044 (14)*
C700.3325 (4)0.5305 (3)0.8607 (4)0.0364 (9)
H700.227 (6)0.521 (3)0.847 (5)0.054 (16)*
C710.3499 (4)0.3509 (2)0.8712 (4)0.0358 (9)
H710.250 (5)0.364 (3)0.852 (4)0.038 (13)*
C720.5815 (4)0.2864 (2)0.9172 (3)0.0315 (8)
H720.651 (5)0.249 (3)0.930 (4)0.041 (13)*
C730.0949 (4)0.6683 (2)0.0110 (4)0.0386 (10)
H730.1780360.6387560.0003140.046*
C740.0235 (5)0.6937 (3)0.1125 (4)0.0437 (10)
H740.0572900.6817930.1708830.052*
C750.0991 (5)0.7371 (3)0.1315 (4)0.0475 (11)
H750.1494080.7551550.2021920.057*
C760.1461 (4)0.7533 (3)0.0441 (4)0.0417 (10)
H760.2296470.7825280.0554570.050*
C770.0735 (4)0.7275 (2)0.0580 (4)0.0379 (9)
H770.1077380.7394700.1161350.045*
C780.0505 (4)0.6840 (2)0.0789 (3)0.0326 (8)
C790.1281 (5)0.6549 (3)0.1891 (4)0.0423 (10)
H79A0.0793850.6710850.2396930.064*
H79B0.2242240.6755640.2127670.064*
H79C0.1319220.5987180.1875190.064*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.071 (4)0.037 (3)0.047 (3)0.030 (3)0.010 (3)0.011 (3)
C20.058 (3)0.043 (3)0.045 (3)0.033 (3)0.014 (3)0.004 (3)
C30.030 (2)0.063 (3)0.058 (3)0.024 (2)0.017 (2)0.009 (3)
C40.031 (3)0.062 (4)0.054 (3)0.008 (3)0.026 (2)0.005 (3)
C50.046 (3)0.067 (3)0.039 (3)0.014 (3)0.029 (2)0.006 (3)
C60.064 (3)0.051 (3)0.041 (3)0.017 (3)0.023 (3)0.019 (3)
C70.066 (3)0.035 (3)0.051 (3)0.029 (3)0.013 (3)0.016 (3)
C80.045 (3)0.050 (3)0.035 (3)0.015 (3)0.007 (2)0.022 (2)
C90.031 (3)0.065 (4)0.037 (3)0.004 (3)0.005 (2)0.011 (3)
C100.020 (2)0.060 (4)0.052 (3)0.006 (3)0.002 (2)0.018 (3)
C110.022 (2)0.060 (3)0.059 (3)0.013 (3)0.007 (2)0.001 (3)
C120.023 (2)0.065 (4)0.067 (3)0.006 (3)0.022 (2)0.013 (3)
C130.040 (3)0.062 (4)0.066 (4)0.009 (3)0.030 (3)0.021 (3)
C140.052 (3)0.066 (4)0.045 (3)0.007 (3)0.032 (3)0.017 (3)
C150.063 (4)0.047 (3)0.040 (3)0.007 (3)0.022 (3)0.020 (3)
C160.079 (4)0.032 (3)0.055 (4)0.011 (3)0.022 (3)0.019 (3)
C170.059 (3)0.046 (3)0.068 (4)0.030 (3)0.024 (3)0.009 (3)
C180.061 (3)0.041 (3)0.067 (4)0.029 (3)0.003 (3)0.004 (3)
C190.043 (3)0.056 (4)0.056 (3)0.025 (3)0.004 (3)0.008 (3)
C200.052 (4)0.062 (3)0.037 (3)0.015 (3)0.009 (3)0.020 (3)
C210.050 (3)0.071 (4)0.027 (3)0.006 (3)0.011 (3)0.003 (3)
C220.058 (3)0.064 (4)0.016 (2)0.009 (3)0.007 (2)0.002 (2)
C230.076 (3)0.066 (3)0.022 (2)0.018 (3)0.020 (2)0.002 (2)
C240.069 (4)0.057 (3)0.032 (3)0.019 (3)0.012 (3)0.021 (2)
C250.073 (4)0.048 (3)0.041 (3)0.007 (3)0.004 (3)0.025 (3)
C260.086 (4)0.032 (3)0.059 (4)0.018 (3)0.013 (3)0.020 (3)
C270.099 (4)0.020 (3)0.057 (4)0.006 (3)0.007 (3)0.009 (3)
C280.080 (4)0.043 (3)0.051 (4)0.037 (3)0.016 (3)0.008 (3)
C290.075 (4)0.062 (3)0.049 (3)0.029 (3)0.029 (3)0.014 (3)
C300.061 (3)0.076 (4)0.044 (3)0.029 (3)0.036 (3)0.004 (3)
C310.061 (3)0.078 (4)0.032 (3)0.021 (3)0.034 (2)0.010 (3)
C320.057 (4)0.080 (4)0.042 (4)0.002 (3)0.034 (3)0.021 (3)
C330.036 (3)0.077 (4)0.064 (4)0.007 (3)0.027 (3)0.030 (3)
C340.024 (2)0.076 (4)0.067 (3)0.003 (3)0.026 (2)0.023 (3)
C350.039 (3)0.073 (4)0.059 (3)0.020 (3)0.034 (3)0.004 (3)
C360.081 (4)0.025 (3)0.047 (3)0.002 (3)0.019 (3)0.012 (3)
C370.064 (4)0.050 (3)0.055 (4)0.040 (3)0.017 (3)0.008 (3)
C380.069 (4)0.035 (3)0.049 (3)0.031 (3)0.018 (3)0.016 (3)
C390.095 (4)0.018 (2)0.054 (4)0.007 (3)0.020 (3)0.011 (3)
C400.055 (4)0.048 (3)0.026 (3)0.006 (3)0.012 (3)0.019 (2)
C410.046 (4)0.045 (3)0.038 (3)0.017 (3)0.008 (3)0.022 (3)
C420.039 (3)0.067 (3)0.061 (3)0.033 (3)0.023 (2)0.016 (3)
C430.024 (2)0.064 (4)0.054 (3)0.009 (3)0.006 (2)0.023 (3)
C440.019 (2)0.067 (4)0.063 (3)0.005 (3)0.009 (2)0.009 (3)
C450.033 (3)0.057 (4)0.058 (3)0.022 (3)0.006 (3)0.002 (3)
C460.055 (3)0.046 (3)0.063 (4)0.033 (3)0.005 (3)0.005 (3)
C470.042 (3)0.059 (3)0.038 (3)0.011 (3)0.010 (3)0.013 (3)
C480.043 (3)0.066 (4)0.026 (3)0.006 (3)0.008 (2)0.000 (3)
C490.057 (3)0.056 (3)0.015 (2)0.004 (3)0.008 (2)0.005 (2)
C500.064 (3)0.062 (3)0.020 (2)0.009 (3)0.020 (2)0.004 (2)
C510.057 (3)0.064 (4)0.034 (3)0.006 (3)0.033 (2)0.004 (3)
C520.060 (3)0.051 (3)0.026 (3)0.008 (3)0.009 (3)0.022 (2)
C530.065 (4)0.043 (3)0.038 (3)0.015 (3)0.005 (3)0.022 (2)
C540.074 (4)0.030 (3)0.058 (3)0.022 (3)0.013 (3)0.016 (3)
C550.088 (4)0.020 (3)0.055 (4)0.004 (3)0.008 (3)0.005 (3)
C560.074 (4)0.040 (3)0.052 (4)0.014 (3)0.020 (3)0.021 (3)
C570.059 (4)0.056 (4)0.039 (3)0.006 (3)0.020 (3)0.022 (3)
C580.056 (3)0.056 (3)0.066 (4)0.028 (3)0.022 (3)0.015 (3)
C590.031 (3)0.064 (4)0.038 (3)0.008 (3)0.004 (2)0.019 (3)
C600.054 (4)0.057 (3)0.027 (3)0.010 (3)0.012 (3)0.021 (2)
C1B0.053 (5)0.055 (5)0.022 (4)0.000 (5)0.020 (4)0.006 (4)
C2B0.052 (6)0.046 (5)0.030 (5)0.002 (5)0.016 (5)0.014 (5)
C3B0.050 (6)0.047 (5)0.037 (5)0.012 (5)0.010 (5)0.019 (5)
C4B0.037 (5)0.059 (6)0.039 (5)0.007 (5)0.001 (5)0.018 (5)
C5B0.043 (5)0.062 (5)0.032 (5)0.003 (5)0.002 (5)0.002 (5)
C6B0.054 (5)0.057 (5)0.020 (4)0.002 (5)0.009 (4)0.003 (5)
C7B0.066 (5)0.048 (5)0.045 (5)0.016 (5)0.018 (5)0.017 (5)
C8B0.077 (5)0.037 (5)0.055 (6)0.013 (5)0.014 (5)0.011 (5)
C9B0.085 (5)0.027 (5)0.054 (6)0.007 (5)0.016 (5)0.007 (5)
C10B0.065 (5)0.038 (5)0.050 (5)0.021 (5)0.018 (5)0.013 (5)
C11B0.056 (5)0.052 (5)0.056 (5)0.029 (5)0.015 (5)0.009 (5)
C12B0.035 (5)0.061 (5)0.055 (5)0.019 (5)0.009 (5)0.013 (5)
C13B0.033 (5)0.070 (5)0.063 (5)0.006 (5)0.012 (4)0.011 (5)
C14B0.032 (5)0.060 (5)0.056 (5)0.011 (5)0.005 (4)0.000 (5)
C15B0.042 (4)0.065 (5)0.064 (5)0.024 (4)0.014 (4)0.008 (5)
C16B0.044 (5)0.071 (5)0.061 (5)0.008 (5)0.029 (5)0.018 (5)
C17B0.035 (5)0.068 (5)0.057 (5)0.011 (5)0.028 (4)0.006 (5)
C18B0.051 (5)0.070 (6)0.054 (5)0.025 (5)0.030 (5)0.001 (5)
C19B0.064 (5)0.060 (5)0.055 (5)0.032 (4)0.024 (5)0.001 (5)
C20B0.077 (6)0.045 (5)0.053 (6)0.025 (5)0.016 (5)0.010 (5)
C21B0.086 (6)0.029 (5)0.056 (6)0.005 (5)0.012 (5)0.007 (5)
C22B0.072 (6)0.039 (5)0.059 (5)0.017 (5)0.010 (5)0.011 (5)
C23B0.061 (5)0.049 (5)0.047 (5)0.014 (5)0.003 (5)0.019 (5)
C24B0.063 (6)0.058 (5)0.035 (5)0.000 (5)0.012 (5)0.020 (5)
C25B0.069 (5)0.058 (5)0.040 (5)0.021 (5)0.020 (5)0.020 (4)
C26B0.066 (5)0.070 (5)0.040 (5)0.020 (5)0.030 (5)0.004 (5)
C27B0.062 (5)0.071 (6)0.035 (5)0.008 (5)0.034 (5)0.009 (5)
C28B0.059 (5)0.061 (5)0.023 (4)0.007 (5)0.019 (4)0.009 (4)
C29B0.058 (5)0.060 (5)0.020 (4)0.004 (5)0.008 (4)0.007 (5)
C30B0.047 (5)0.064 (5)0.030 (5)0.002 (5)0.003 (5)0.004 (5)
C31B0.045 (5)0.060 (5)0.045 (5)0.015 (5)0.001 (5)0.012 (5)
C32B0.032 (5)0.057 (5)0.057 (5)0.014 (5)0.007 (4)0.004 (5)
C33B0.026 (4)0.064 (5)0.061 (5)0.002 (5)0.013 (4)0.007 (5)
C34B0.032 (5)0.059 (5)0.053 (5)0.012 (5)0.007 (5)0.011 (5)
C35B0.039 (6)0.060 (5)0.037 (5)0.003 (5)0.001 (5)0.016 (5)
C36B0.054 (5)0.059 (5)0.047 (5)0.013 (5)0.028 (5)0.014 (5)
C37B0.053 (6)0.049 (5)0.029 (5)0.001 (5)0.015 (5)0.018 (5)
C38B0.064 (5)0.055 (5)0.044 (5)0.016 (5)0.019 (5)0.021 (5)
C39B0.052 (5)0.068 (5)0.046 (5)0.015 (5)0.030 (5)0.016 (5)
C40B0.067 (5)0.045 (5)0.059 (6)0.028 (5)0.013 (5)0.008 (5)
C41B0.072 (5)0.044 (5)0.053 (6)0.014 (5)0.011 (5)0.017 (5)
C42B0.050 (6)0.050 (5)0.038 (5)0.011 (5)0.006 (5)0.018 (5)
C43B0.062 (5)0.040 (5)0.049 (5)0.019 (5)0.013 (5)0.012 (5)
C44B0.047 (5)0.053 (5)0.057 (6)0.029 (5)0.010 (5)0.008 (5)
C45B0.058 (5)0.059 (5)0.052 (5)0.023 (4)0.020 (4)0.003 (5)
C46B0.045 (5)0.066 (5)0.050 (5)0.015 (5)0.028 (5)0.007 (5)
C47B0.072 (6)0.039 (5)0.048 (6)0.020 (5)0.011 (5)0.011 (5)
C48B0.077 (6)0.029 (5)0.049 (6)0.002 (5)0.012 (5)0.006 (5)
C49B0.066 (6)0.033 (5)0.057 (5)0.020 (5)0.008 (5)0.010 (5)
C50B0.055 (5)0.045 (5)0.048 (5)0.017 (5)0.002 (5)0.017 (5)
C51B0.041 (5)0.059 (5)0.043 (5)0.014 (5)0.001 (5)0.012 (5)
C52B0.058 (6)0.049 (5)0.032 (5)0.004 (5)0.010 (5)0.019 (5)
C53B0.061 (5)0.054 (5)0.039 (5)0.013 (5)0.016 (5)0.019 (4)
C54B0.057 (5)0.062 (5)0.037 (5)0.013 (5)0.026 (4)0.010 (5)
C55B0.052 (5)0.063 (6)0.031 (5)0.003 (5)0.031 (5)0.003 (5)
C56B0.044 (5)0.063 (6)0.059 (5)0.012 (5)0.028 (5)0.013 (5)
C57B0.046 (5)0.061 (5)0.064 (5)0.025 (4)0.015 (4)0.003 (5)
C58B0.029 (4)0.063 (5)0.055 (5)0.004 (5)0.025 (4)0.003 (5)
C59B0.074 (5)0.030 (5)0.050 (6)0.007 (5)0.016 (5)0.007 (5)
C60B0.070 (5)0.046 (5)0.061 (6)0.028 (5)0.013 (5)0.003 (5)
S10.0235 (4)0.0519 (6)0.0304 (4)0.0039 (4)0.0095 (3)0.0032 (4)
S20.0432 (5)0.0275 (5)0.0670 (7)0.0106 (4)0.0213 (5)0.0104 (5)
S30.0426 (5)0.0246 (5)0.0532 (6)0.0103 (4)0.0115 (4)0.0030 (4)
C610.0261 (16)0.0251 (16)0.0179 (16)0.0032 (13)0.0081 (13)0.0018 (13)
C620.0287 (16)0.0213 (17)0.0182 (16)0.0002 (14)0.0086 (13)0.0005 (12)
C630.0254 (16)0.0247 (17)0.0198 (16)0.0017 (14)0.0053 (13)0.0018 (13)
C640.0278 (16)0.0239 (18)0.0179 (16)0.0034 (13)0.0033 (13)0.0006 (12)
C650.0264 (16)0.0252 (17)0.0176 (16)0.0006 (14)0.0079 (13)0.0010 (13)
C660.0265 (16)0.0285 (17)0.0133 (15)0.0008 (14)0.0096 (13)0.0008 (13)
C670.0280 (17)0.035 (2)0.0244 (18)0.0033 (16)0.0110 (14)0.0007 (15)
C680.0318 (18)0.034 (2)0.0248 (19)0.0083 (16)0.0122 (15)0.0070 (15)
C690.0385 (19)0.0244 (19)0.039 (2)0.0003 (16)0.0179 (17)0.0004 (15)
C700.0277 (18)0.034 (2)0.044 (2)0.0042 (17)0.0067 (17)0.0064 (18)
C710.0282 (18)0.033 (2)0.040 (2)0.0064 (16)0.0029 (17)0.0040 (17)
C720.0369 (19)0.0256 (18)0.035 (2)0.0010 (16)0.0156 (16)0.0027 (15)
C730.0321 (19)0.032 (2)0.059 (3)0.0077 (16)0.0244 (19)0.0094 (19)
C740.044 (2)0.046 (3)0.045 (2)0.013 (2)0.018 (2)0.0103 (19)
C750.043 (2)0.046 (3)0.050 (3)0.014 (2)0.010 (2)0.003 (2)
C760.0291 (18)0.038 (2)0.054 (3)0.0022 (18)0.0079 (17)0.003 (2)
C770.0295 (18)0.0284 (19)0.060 (3)0.0018 (15)0.0208 (19)0.0044 (18)
C780.0260 (17)0.0275 (19)0.043 (2)0.0051 (15)0.0099 (16)0.0047 (16)
C790.042 (2)0.035 (2)0.050 (3)0.0001 (19)0.0151 (19)0.0013 (19)
Geometric parameters (Å, º) top
C1—C61.402 (11)C11B—C12B1.45 (2)
C1—C21.415 (11)C12B—C13B1.37 (2)
C1—C551.443 (13)C13B—C17B1.43 (2)
C2—C31.379 (11)C13B—C14B1.46 (2)
C2—C71.456 (13)C14B—C51B1.39 (2)
C3—C101.435 (11)C14B—C15B1.48 (2)
C3—C41.461 (10)C15B—C40B1.37 (2)
C4—C51.380 (11)C15B—C16B1.44 (2)
C4—C121.455 (11)C16B—C39B1.36 (2)
C5—C511.422 (12)C16B—C17B1.48 (2)
C5—C61.430 (11)C17B—C18B1.38 (2)
C6—C521.474 (10)C18B—C19B1.41 (2)
C7—C81.384 (12)C18B—C26B1.54 (2)
C7—C361.479 (13)C19B—C20B1.48 (2)
C8—C601.424 (11)C20B—C21B1.39 (3)
C8—C91.447 (11)C20B—C25B1.49 (2)
C9—C101.391 (12)C21B—C22B1.44 (3)
C9—C211.442 (13)C22B—C23B1.36 (2)
C10—C111.431 (10)C22B—C60B1.40 (3)
C11—C191.373 (11)C23B—C31B1.44 (2)
C11—C121.476 (11)C23B—C24B1.48 (2)
C12—C131.377 (11)C24B—C25B1.32 (2)
C13—C171.414 (12)C24B—C29B1.46 (2)
C13—C141.458 (12)C25B—C26B1.44 (2)
C14—C511.386 (13)C26B—C27B1.44 (2)
C14—C151.479 (11)C27B—C28B1.44 (3)
C15—C401.368 (11)C27B—C39B1.45 (3)
C15—C161.437 (12)C28B—C29B1.39 (2)
C16—C391.364 (13)C28B—C37B1.41 (2)
C16—C171.489 (12)C29B—C30B1.46 (3)
C17—C181.366 (11)C30B—C35B1.37 (3)
C18—C191.418 (12)C30B—C31B1.44 (3)
C18—C261.517 (13)C31B—C32B1.33 (2)
C19—C201.469 (12)C32B—C33B1.45 (2)
C20—C211.398 (14)C32B—C57B1.46 (2)
C20—C251.487 (12)C33B—C34B1.39 (2)
C21—C221.447 (13)C33B—C58B1.43 (2)
C22—C231.373 (10)C34B—C35B1.44 (3)
C22—C601.436 (12)C34B—C44B1.47 (2)
C23—C311.446 (12)C35B—C42B1.47 (3)
C23—C241.465 (12)C36B—C56B1.36 (3)
C24—C251.341 (13)C36B—C55B1.46 (2)
C24—C291.463 (11)C37B—C42B1.40 (3)
C25—C261.457 (13)C37B—C38B1.42 (2)
C26—C271.400 (13)C38B—C41B1.41 (2)
C27—C281.440 (14)C38B—C39B1.49 (3)
C27—C391.466 (12)C40B—C49B1.42 (3)
C28—C291.385 (12)C40B—C41B1.45 (2)
C28—C371.419 (12)C41B—C59B1.43 (3)
C29—C301.450 (13)C42B—C43B1.44 (3)
C30—C351.368 (13)C43B—C59B1.38 (3)
C30—C311.460 (12)C43B—C44B1.44 (3)
C31—C321.347 (13)C44B—C45B1.42 (2)
C32—C331.462 (12)C45B—C46B1.44 (2)
C32—C571.469 (11)C45B—C47B1.50 (2)
C33—C581.406 (13)C46B—C58B1.37 (2)
C33—C341.407 (11)C46B—C54B1.53 (2)
C34—C351.443 (12)C47B—C48B1.38 (3)
C34—C441.478 (11)C47B—C53B1.49 (2)
C35—C421.467 (11)C48B—C59B1.46 (3)
C36—C561.352 (13)C48B—C49B1.47 (3)
C36—C551.465 (12)C49B—C50B1.38 (2)
C37—C421.411 (12)C50B—C51B1.43 (2)
C37—C381.448 (13)C50B—C52B1.46 (2)
C38—C411.397 (12)C52B—C53B1.34 (2)
C38—C391.497 (13)C53B—C54B1.45 (2)
C40—C491.437 (11)C54B—C55B1.41 (2)
C40—C411.439 (11)C56B—C57B1.43 (2)
C41—C591.451 (11)C56B—C58B1.45 (2)
C42—C431.437 (12)C57B—C60B1.40 (2)
C43—C591.382 (11)S1—C681.707 (4)
C43—C441.429 (10)S1—C671.713 (4)
C44—C451.398 (11)S2—C701.701 (5)
C45—C461.441 (11)S2—C691.710 (4)
C45—C471.473 (12)S3—C721.707 (4)
C46—C581.370 (11)S3—C711.717 (5)
C46—C541.522 (12)C61—C681.371 (5)
C47—C481.378 (13)C61—C661.422 (5)
C47—C531.465 (11)C61—C621.466 (5)
C48—C591.448 (13)C62—C691.363 (5)
C48—C491.464 (12)C62—C631.434 (5)
C49—C501.373 (9)C63—C701.366 (5)
C50—C511.430 (11)C63—C641.451 (5)
C50—C521.443 (10)C64—C711.368 (5)
C52—C531.367 (12)C64—C651.438 (5)
C53—C541.430 (12)C65—C721.364 (5)
C54—C551.392 (12)C65—C661.469 (5)
C56—C571.455 (12)C66—C671.363 (5)
C56—C581.476 (12)C67—H670.92 (5)
C57—C601.385 (11)C68—H680.99 (5)
C1B—C2B1.41 (2)C69—H691.03 (6)
C1B—C6B1.42 (2)C70—H701.03 (6)
C1B—C55B1.44 (2)C71—H710.98 (5)
C2B—C3B1.38 (3)C72—H720.92 (5)
C2B—C7B1.44 (2)C73—C741.359 (7)
C3B—C10B1.43 (3)C73—C781.407 (6)
C3B—C4B1.46 (2)C73—H730.9500
C4B—C5B1.39 (3)C74—C751.395 (7)
C4B—C12B1.45 (3)C74—H740.9500
C5B—C51B1.42 (3)C75—C761.394 (7)
C5B—C6B1.46 (3)C75—H750.9500
C6B—C52B1.47 (2)C76—C771.369 (7)
C7B—C8B1.38 (2)C76—H760.9500
C7B—C36B1.46 (3)C77—C781.405 (6)
C8B—C60B1.42 (2)C77—H770.9500
C8B—C9B1.44 (3)C78—C791.484 (6)
C9B—C10B1.38 (3)C79—H79A0.9800
C9B—C21B1.45 (3)C79—H79B0.9800
C10B—C11B1.46 (3)C79—H79C0.9800
C11B—C19B1.39 (2)
C6—C1—C2120.5 (8)C12B—C11B—C10B109 (2)
C6—C1—C55120.0 (7)C13B—C12B—C11B121 (2)
C2—C1—C55107.9 (7)C13B—C12B—C4B122 (2)
C3—C2—C1121.2 (7)C11B—C12B—C4B107.0 (19)
C3—C2—C7118.4 (8)C12B—C13B—C17B117 (2)
C1—C2—C7108.5 (8)C12B—C13B—C14B118.0 (19)
C2—C3—C10121.5 (7)C17B—C13B—C14B111.9 (19)
C2—C3—C4118.1 (7)C51B—C14B—C13B120 (2)
C10—C3—C4108.4 (7)C51B—C14B—C15B124 (2)
C5—C4—C12118.8 (7)C13B—C14B—C15B103.7 (18)
C5—C4—C3121.0 (8)C40B—C15B—C16B116.5 (19)
C12—C4—C3107.8 (7)C40B—C15B—C14B120.7 (19)
C4—C5—C51121.2 (8)C16B—C15B—C14B110.4 (18)
C4—C5—C6119.7 (7)C39B—C16B—C15B117 (2)
C51—C5—C6107.1 (7)C39B—C16B—C17B125 (2)
C1—C6—C5119.4 (7)C15B—C16B—C17B107.1 (18)
C1—C6—C52120.1 (7)C18B—C17B—C13B122 (2)
C5—C6—C52108.5 (7)C18B—C17B—C16B121.7 (19)
C8—C7—C2121.0 (10)C13B—C17B—C16B106.7 (19)
C8—C7—C36118.1 (10)C17B—C18B—C19B123 (2)
C2—C7—C36109.2 (9)C17B—C18B—C26B116.5 (19)
C7—C8—C60119.9 (8)C19B—C18B—C26B107.0 (18)
C7—C8—C9119.4 (8)C11B—C19B—C18B115 (2)
C60—C8—C9108.9 (8)C11B—C19B—C20B119 (2)
C10—C9—C21120.6 (10)C18B—C19B—C20B112.6 (18)
C10—C9—C8120.0 (8)C21B—C20B—C19B126 (2)
C21—C9—C8106.8 (8)C21B—C20B—C25B119 (2)
C9—C10—C11120.2 (8)C19B—C20B—C25B103.3 (18)
C9—C10—C3119.7 (7)C20B—C21B—C22B125 (3)
C11—C10—C3108.5 (7)C20B—C21B—C9B111 (2)
C19—C11—C10120.8 (7)C22B—C21B—C9B111 (2)
C19—C11—C12118.6 (7)C23B—C22B—C60B130 (3)
C10—C11—C12108.5 (7)C23B—C22B—C21B113 (2)
C13—C12—C4121.7 (7)C60B—C22B—C21B105 (2)
C13—C12—C11119.8 (8)C22B—C23B—C31B114 (2)
C4—C12—C11106.7 (7)C22B—C23B—C24B125 (2)
C12—C13—C17119.6 (8)C31B—C23B—C24B107.7 (18)
C12—C13—C14117.5 (8)C25B—C24B—C29B120 (2)
C17—C13—C14110.4 (7)C25B—C24B—C23B121 (2)
C51—C14—C13121.5 (8)C29B—C24B—C23B107.8 (17)
C51—C14—C15120.5 (7)C24B—C25B—C26B119 (2)
C13—C14—C15106.2 (7)C24B—C25B—C20B117 (2)
C40—C15—C16119.7 (8)C26B—C25B—C20B112.1 (19)
C40—C15—C14119.7 (8)C25B—C26B—C27B124 (2)
C16—C15—C14108.3 (7)C25B—C26B—C18B104.9 (18)
C39—C16—C15119.8 (9)C27B—C26B—C18B117 (2)
C39—C16—C17119.8 (8)C28B—C27B—C26B115 (2)
C15—C16—C17107.8 (8)C28B—C27B—C39B111 (2)
C18—C17—C13120.9 (8)C26B—C27B—C39B125 (2)
C18—C17—C16120.7 (8)C29B—C28B—C37B121.8 (18)
C13—C17—C16107.2 (7)C29B—C28B—C27B119.6 (18)
C17—C18—C19120.8 (8)C37B—C28B—C27B108.1 (18)
C17—C18—C26118.8 (8)C28B—C29B—C24B122.4 (18)
C19—C18—C26108.9 (8)C28B—C29B—C30B117 (2)
C11—C19—C18120.3 (8)C24B—C29B—C30B106.7 (19)
C11—C19—C20119.2 (8)C35B—C30B—C31B118 (3)
C18—C19—C20108.5 (8)C35B—C30B—C29B121 (3)
C21—C20—C19120.4 (9)C31B—C30B—C29B109 (2)
C21—C20—C25118.0 (8)C32B—C31B—C23B119 (2)
C19—C20—C25108.3 (8)C32B—C31B—C30B122 (2)
C20—C21—C9118.7 (10)C23B—C31B—C30B109 (2)
C20—C21—C22122.1 (10)C31B—C32B—C33B123 (2)
C9—C21—C22108.4 (9)C31B—C32B—C57B125 (2)
C23—C22—C60121.4 (7)C33B—C32B—C57B100.9 (18)
C23—C22—C21118.7 (8)C34B—C33B—C58B120 (2)
C60—C22—C21107.6 (8)C34B—C33B—C32B114.8 (18)
C22—C23—C31120.4 (7)C58B—C33B—C32B113.4 (19)
C22—C23—C24119.8 (7)C33B—C34B—C35B123 (2)
C31—C23—C24108.3 (7)C33B—C34B—C44B118 (2)
C25—C24—C29118.7 (8)C35B—C34B—C44B108.0 (19)
C25—C24—C23122.4 (8)C30B—C35B—C34B120 (3)
C29—C24—C23107.7 (7)C30B—C35B—C42B122 (3)
C24—C25—C26121.3 (8)C34B—C35B—C42B106 (2)
C24—C25—C20119.1 (8)C56B—C36B—C55B117 (2)
C26—C25—C20107.6 (8)C56B—C36B—C7B125 (2)
C27—C26—C25120.1 (9)C55B—C36B—C7B103.2 (19)
C27—C26—C18120.1 (9)C42B—C37B—C28B122 (2)
C25—C26—C18106.7 (8)C42B—C37B—C38B116 (2)
C26—C27—C28118.8 (9)C28B—C37B—C38B108.3 (19)
C26—C27—C39118.7 (10)C41B—C38B—C37B125 (2)
C28—C27—C39111.1 (9)C41B—C38B—C39B115 (2)
C29—C28—C37122.2 (9)C37B—C38B—C39B109.8 (19)
C29—C28—C27119.7 (8)C16B—C39B—C27B115 (2)
C37—C28—C27106.2 (8)C16B—C39B—C38B127 (2)
C28—C29—C30118.1 (8)C27B—C39B—C38B103.1 (19)
C28—C29—C24121.2 (8)C15B—C40B—C49B112 (2)
C30—C29—C24107.6 (7)C15B—C40B—C41B128 (2)
C35—C30—C29120.5 (8)C49B—C40B—C41B107.1 (19)
C35—C30—C31119.4 (8)C38B—C41B—C59B118 (2)
C29—C30—C31108.7 (8)C38B—C41B—C40B116 (2)
C32—C31—C23119.4 (8)C59B—C41B—C40B113 (2)
C32—C31—C30120.3 (9)C37B—C42B—C43B120 (3)
C23—C31—C30107.7 (8)C37B—C42B—C35B116 (2)
C31—C32—C33122.8 (8)C43B—C42B—C35B111 (2)
C31—C32—C57120.4 (8)C59B—C43B—C42B123 (3)
C33—C32—C57105.8 (8)C59B—C43B—C44B120 (3)
C58—C33—C34120.9 (8)C42B—C43B—C44B106 (2)
C58—C33—C32111.0 (7)C45B—C44B—C43B117 (2)
C34—C33—C32115.4 (8)C45B—C44B—C34B122.5 (19)
C33—C34—C35122.5 (7)C43B—C44B—C34B110 (2)
C33—C34—C44117.9 (8)C44B—C45B—C46B116.1 (19)
C35—C34—C44107.1 (7)C44B—C45B—C47B117.7 (19)
C30—C35—C34119.6 (7)C46B—C45B—C47B111.1 (18)
C30—C35—C42121.9 (9)C58B—C46B—C45B122 (2)
C34—C35—C42107.0 (8)C58B—C46B—C54B118.9 (19)
C56—C36—C55121.5 (9)C45B—C46B—C54B107.6 (17)
C56—C36—C7121.7 (10)C48B—C47B—C53B119 (2)
C55—C36—C7103.9 (9)C48B—C47B—C45B128 (2)
C42—C37—C28120.7 (8)C53B—C47B—C45B103.2 (18)
C42—C37—C38116.6 (8)C47B—C48B—C59B109 (2)
C28—C37—C38111.2 (9)C47B—C48B—C49B124 (3)
C41—C38—C37122.5 (10)C59B—C48B—C49B112 (2)
C41—C38—C39118.3 (9)C50B—C49B—C40B130 (2)
C37—C38—C39106.8 (9)C50B—C49B—C48B114 (2)
C16—C39—C27121.8 (10)C40B—C49B—C48B105.6 (19)
C16—C39—C38120.9 (9)C49B—C50B—C51B118 (2)
C27—C39—C38104.6 (9)C49B—C50B—C52B123 (2)
C15—C40—C49118.7 (7)C51B—C50B—C52B108.0 (17)
C15—C40—C41122.8 (8)C14B—C51B—C5B120 (2)
C49—C40—C41107.1 (7)C14B—C51B—C50B115 (2)
C38—C41—C40118.4 (8)C5B—C51B—C50B110 (2)
C38—C41—C59119.3 (9)C53B—C52B—C50B122 (2)
C40—C41—C59109.6 (8)C53B—C52B—C6B121 (2)
C37—C42—C43121.1 (7)C50B—C52B—C6B106.3 (16)
C37—C42—C35116.6 (7)C52B—C53B—C54B117 (2)
C43—C42—C35109.5 (7)C52B—C53B—C47B117.4 (19)
C59—C43—C44119.2 (8)C54B—C53B—C47B113.1 (19)
C59—C43—C42121.4 (7)C55B—C54B—C53B125 (2)
C44—C43—C42107.2 (7)C55B—C54B—C46B116.1 (19)
C45—C44—C43120.0 (7)C53B—C54B—C46B104.7 (17)
C45—C44—C34119.7 (7)C54B—C55B—C1B117 (2)
C43—C44—C34109.2 (8)C54B—C55B—C36B124 (2)
C44—C45—C46119.8 (8)C1B—C55B—C36B108.4 (18)
C44—C45—C47120.0 (7)C36B—C56B—C57B119 (2)
C46—C45—C47107.3 (7)C36B—C56B—C58B124 (2)
C58—C46—C45120.0 (8)C57B—C56B—C58B106.3 (19)
C58—C46—C54119.9 (7)C60B—C57B—C56B115.9 (19)
C45—C46—C54108.3 (7)C60B—C57B—C32B117.6 (19)
C48—C47—C53119.6 (8)C56B—C57B—C32B113.0 (18)
C48—C47—C45119.9 (8)C46B—C58B—C33B122 (2)
C53—C47—C45108.6 (7)C46B—C58B—C56B120.9 (19)
C47—C48—C59118.4 (9)C33B—C58B—C56B106.2 (19)
C47—C48—C49121.8 (9)C43B—C59B—C41B118 (3)
C59—C48—C49107.4 (9)C43B—C59B—C48B128 (3)
C50—C49—C40121.9 (7)C41B—C59B—C48B102 (2)
C50—C49—C48117.8 (8)C22B—C60B—C57B114 (2)
C40—C49—C48108.8 (7)C22B—C60B—C8B111 (2)
C49—C50—C51120.5 (7)C57B—C60B—C8B124 (2)
C49—C50—C52120.3 (6)C68—S1—C6792.40 (18)
C51—C50—C52107.5 (6)C70—S2—C6992.1 (2)
C14—C51—C5119.3 (8)C72—S3—C7192.4 (2)
C14—C51—C50118.6 (8)C68—C61—C66112.3 (3)
C5—C51—C50110.2 (8)C68—C61—C62127.0 (4)
C53—C52—C50122.7 (7)C66—C61—C62120.6 (3)
C53—C52—C6118.6 (7)C69—C62—C63112.6 (3)
C50—C52—C6106.6 (6)C69—C62—C61128.0 (3)
C52—C53—C54121.0 (7)C63—C62—C61119.4 (3)
C52—C53—C47117.8 (8)C70—C63—C62111.5 (3)
C54—C53—C47109.0 (7)C70—C63—C64128.3 (4)
C55—C54—C53121.6 (9)C62—C63—C64120.2 (3)
C55—C54—C46119.0 (8)C71—C64—C65111.8 (4)
C53—C54—C46106.7 (7)C71—C64—C63127.8 (4)
C54—C55—C1118.7 (9)C65—C64—C63120.3 (3)
C54—C55—C36119.2 (10)C72—C65—C64112.5 (3)
C1—C55—C36110.6 (8)C72—C65—C66127.9 (3)
C36—C56—C57119.5 (8)C64—C65—C66119.5 (3)
C36—C56—C58121.1 (8)C67—C66—C61112.7 (3)
C57—C56—C58107.9 (8)C67—C66—C65127.5 (4)
C60—C57—C56118.9 (8)C61—C66—C65119.8 (3)
C60—C57—C32120.4 (8)C66—C67—S1111.3 (3)
C56—C57—C32108.0 (7)C66—C67—H67131 (3)
C46—C58—C33121.6 (8)S1—C67—H67118 (3)
C46—C58—C56119.3 (8)C61—C68—S1111.3 (3)
C33—C58—C56107.1 (8)C61—C68—H68125 (3)
C43—C59—C48122.6 (8)S1—C68—H68123 (3)
C43—C59—C41118.9 (8)C62—C69—S2111.5 (3)
C48—C59—C41107.1 (8)C62—C69—H69134 (3)
C57—C60—C8121.9 (8)S2—C69—H69115 (3)
C57—C60—C22118.0 (7)C63—C70—S2112.3 (3)
C8—C60—C22108.3 (7)C63—C70—H70135 (3)
C2B—C1B—C6B118.7 (18)S2—C70—H70113 (3)
C2B—C1B—C55B111.5 (18)C64—C71—S3111.6 (3)
C6B—C1B—C55B117.9 (17)C64—C71—H71125 (3)
C3B—C2B—C1B126 (2)S3—C71—H71123 (3)
C3B—C2B—C7B117 (2)C65—C72—S3111.6 (3)
C1B—C2B—C7B104.3 (19)C65—C72—H72130 (3)
C2B—C3B—C10B123 (3)S3—C72—H72119 (3)
C2B—C3B—C4B116 (2)C74—C73—C78122.6 (4)
C10B—C3B—C4B109 (2)C74—C73—H73118.7
C5B—C4B—C12B119 (2)C78—C73—H73118.7
C5B—C4B—C3B118 (3)C73—C74—C75120.4 (5)
C12B—C4B—C3B108 (2)C73—C74—H74119.8
C4B—C5B—C51B120 (3)C75—C74—H74119.8
C4B—C5B—C6B125 (3)C76—C75—C74118.3 (5)
C51B—C5B—C6B107 (2)C76—C75—H75120.8
C1B—C6B—C5B116 (2)C74—C75—H75120.8
C1B—C6B—C52B122.0 (17)C77—C76—C75120.9 (4)
C5B—C6B—C52B108.5 (18)C77—C76—H76119.5
C8B—C7B—C2B120 (2)C75—C76—H76119.5
C8B—C7B—C36B115 (2)C76—C77—C78121.7 (4)
C2B—C7B—C36B113 (2)C76—C77—H77119.2
C7B—C8B—C60B120 (2)C78—C77—H77119.2
C7B—C8B—C9B122 (2)C77—C78—C73116.1 (4)
C60B—C8B—C9B108 (2)C77—C78—C79121.8 (4)
C10B—C9B—C8B119 (3)C73—C78—C79122.1 (4)
C10B—C9B—C21B125 (3)C78—C79—H79A109.5
C8B—C9B—C21B105 (2)C78—C79—H79B109.5
C9B—C10B—C3B119 (3)H79A—C79—H79B109.5
C9B—C10B—C11B122 (3)C78—C79—H79C109.5
C3B—C10B—C11B107 (2)H79A—C79—H79C109.5
C19B—C11B—C12B122 (2)H79B—C79—H79C109.5
C19B—C11B—C10B116 (2)
C6—C1—C2—C30.4 (10)C1B—C2B—C7B—C8B142 (3)
C55—C1—C2—C3142.7 (8)C3B—C2B—C7B—C36B144 (3)
C6—C1—C2—C7142.4 (9)C1B—C2B—C7B—C36B1 (3)
C55—C1—C2—C70.6 (11)C2B—C7B—C8B—C60B139 (3)
C1—C2—C3—C10137.1 (7)C36B—C7B—C8B—C60B0 (5)
C7—C2—C3—C101.3 (11)C2B—C7B—C8B—C9B3 (5)
C1—C2—C3—C41.2 (9)C36B—C7B—C8B—C9B142 (3)
C7—C2—C3—C4139.6 (9)C7B—C8B—C9B—C10B2 (6)
C2—C3—C4—C51.5 (9)C60B—C8B—C9B—C10B144 (4)
C10—C3—C4—C5141.8 (7)C7B—C8B—C9B—C21B147 (4)
C2—C3—C4—C12143.0 (6)C60B—C8B—C9B—C21B1 (4)
C10—C3—C4—C120.3 (7)C8B—C9B—C10B—C3B2 (7)
C12—C4—C5—C510.5 (10)C21B—C9B—C10B—C3B139 (4)
C3—C4—C5—C51137.1 (8)C8B—C9B—C10B—C11B137 (4)
C12—C4—C5—C6138.4 (7)C21B—C9B—C10B—C11B0 (8)
C3—C4—C5—C60.9 (10)C2B—C3B—C10B—C9B2 (6)
C2—C1—C6—C50.2 (10)C4B—C3B—C10B—C9B143 (4)
C55—C1—C6—C5138.9 (8)C2B—C3B—C10B—C11B142 (3)
C2—C1—C6—C52138.2 (7)C4B—C3B—C10B—C11B1 (5)
C55—C1—C6—C520.5 (11)C9B—C10B—C11B—C19B2 (6)
C4—C5—C6—C10.0 (9)C3B—C10B—C11B—C19B145 (3)
C51—C5—C6—C1143.1 (7)C9B—C10B—C11B—C12B140 (4)
C4—C5—C6—C52142.8 (6)C3B—C10B—C11B—C12B3 (4)
C51—C5—C6—C520.4 (7)C19B—C11B—C12B—C13B3 (4)
C3—C2—C7—C81.0 (17)C10B—C11B—C12B—C13B143 (3)
C1—C2—C7—C8142.3 (11)C19B—C11B—C12B—C4B143 (3)
C3—C2—C7—C36143.3 (9)C10B—C11B—C12B—C4B4 (4)
C1—C2—C7—C360.0 (14)C5B—C4B—C12B—C13B5 (5)
C2—C7—C8—C60138.3 (11)C3B—C4B—C12B—C13B143 (3)
C36—C7—C8—C600.8 (18)C5B—C4B—C12B—C11B141 (3)
C2—C7—C8—C90.6 (18)C3B—C4B—C12B—C11B3 (3)
C36—C7—C8—C9139.7 (12)C11B—C12B—C13B—C17B2 (3)
C7—C8—C9—C100.5 (15)C4B—C12B—C13B—C17B139 (3)
C60—C8—C9—C10142.4 (9)C11B—C12B—C13B—C14B140 (2)
C7—C8—C9—C21142.5 (12)C4B—C12B—C13B—C14B1 (4)
C60—C8—C9—C210.4 (12)C12B—C13B—C14B—C51B0 (4)
C21—C9—C10—C111.4 (14)C17B—C13B—C14B—C51B140 (2)
C8—C9—C10—C11138.3 (8)C12B—C13B—C14B—C15B143 (2)
C21—C9—C10—C3137.6 (10)C17B—C13B—C14B—C15B4 (3)
C8—C9—C10—C30.8 (12)C51B—C14B—C15B—C40B2 (4)
C2—C3—C10—C91.2 (10)C13B—C14B—C15B—C40B144 (2)
C4—C3—C10—C9143.0 (8)C51B—C14B—C15B—C16B139 (2)
C2—C3—C10—C11142.1 (6)C13B—C14B—C15B—C16B3 (3)
C4—C3—C10—C110.3 (7)C40B—C15B—C16B—C39B2 (3)
C9—C10—C11—C190.5 (10)C14B—C15B—C16B—C39B145 (2)
C3—C10—C11—C19142.7 (6)C40B—C15B—C16B—C17B144 (2)
C9—C10—C11—C12142.4 (7)C14B—C15B—C16B—C17B1 (3)
C3—C10—C11—C120.7 (7)C12B—C13B—C17B—C18B3 (4)
C5—C4—C12—C130.5 (10)C14B—C13B—C17B—C18B143 (3)
C3—C4—C12—C13142.1 (6)C12B—C13B—C17B—C16B143 (2)
C5—C4—C12—C11143.3 (6)C14B—C13B—C17B—C16B3 (3)
C3—C4—C12—C110.7 (7)C39B—C16B—C17B—C18B2 (4)
C19—C11—C12—C130.2 (9)C15B—C16B—C17B—C18B145 (2)
C10—C11—C12—C13142.8 (7)C39B—C16B—C17B—C13B144 (3)
C19—C11—C12—C4143.8 (7)C15B—C16B—C17B—C13B1 (3)
C10—C11—C12—C40.9 (7)C13B—C17B—C18B—C19B4 (4)
C4—C12—C13—C17137.7 (8)C16B—C17B—C18B—C19B137 (2)
C11—C12—C13—C170.5 (10)C13B—C17B—C18B—C26B140 (2)
C4—C12—C13—C140.7 (11)C16B—C17B—C18B—C26B2 (4)
C11—C12—C13—C14138.8 (7)C12B—C11B—C19B—C18B4 (3)
C12—C13—C14—C511.0 (12)C10B—C11B—C19B—C18B141 (3)
C17—C13—C14—C51141.0 (8)C12B—C11B—C19B—C20B135 (2)
C12—C13—C14—C15143.9 (7)C10B—C11B—C19B—C20B2 (4)
C17—C13—C14—C151.9 (9)C17B—C18B—C19B—C11B5 (3)
C51—C14—C15—C400.4 (12)C26B—C18B—C19B—C11B144 (2)
C13—C14—C15—C40142.9 (8)C17B—C18B—C19B—C20B137 (3)
C51—C14—C15—C16142.5 (9)C26B—C18B—C19B—C20B2 (3)
C13—C14—C15—C160.8 (9)C11B—C19B—C20B—C21B1 (4)
C40—C15—C16—C390.3 (13)C18B—C19B—C20B—C21B139 (3)
C14—C15—C16—C39142.4 (9)C11B—C19B—C20B—C25B144 (2)
C40—C15—C16—C17141.6 (8)C18B—C19B—C20B—C25B4 (3)
C14—C15—C16—C170.5 (9)C19B—C20B—C21B—C22B133 (3)
C12—C13—C17—C180.6 (11)C25B—C20B—C21B—C22B4 (5)
C14—C13—C17—C18141.7 (7)C19B—C20B—C21B—C9B4 (5)
C12—C13—C17—C16143.3 (7)C25B—C20B—C21B—C9B141 (3)
C14—C13—C17—C162.2 (9)C10B—C9B—C21B—C20B3 (6)
C39—C16—C17—C180.4 (13)C8B—C9B—C21B—C20B145 (4)
C15—C16—C17—C18142.3 (7)C10B—C9B—C21B—C22B140 (5)
C39—C16—C17—C13143.6 (10)C8B—C9B—C21B—C22B2 (5)
C15—C16—C17—C131.7 (9)C20B—C21B—C22B—C23B8 (5)
C13—C17—C18—C190.1 (11)C9B—C21B—C22B—C23B145 (3)
C16—C17—C18—C19139.0 (8)C20B—C21B—C22B—C60B140 (4)
C13—C17—C18—C26139.4 (8)C9B—C21B—C22B—C60B3 (5)
C16—C17—C18—C260.2 (11)C60B—C22B—C23B—C31B6 (5)
C10—C11—C19—C18137.6 (7)C21B—C22B—C23B—C31B143 (3)
C12—C11—C19—C180.6 (10)C60B—C22B—C23B—C24B129 (3)
C10—C11—C19—C200.8 (10)C21B—C22B—C23B—C24B8 (5)
C12—C11—C19—C20139.1 (7)C22B—C23B—C24B—C25B4 (4)
C17—C18—C19—C110.5 (11)C31B—C23B—C24B—C25B142 (3)
C26—C18—C19—C11142.3 (8)C22B—C23B—C24B—C29B140 (3)
C17—C18—C19—C20142.8 (7)C31B—C23B—C24B—C29B2 (3)
C26—C18—C19—C200.1 (8)C29B—C24B—C25B—C26B1 (4)
C11—C19—C20—C212.2 (12)C23B—C24B—C25B—C26B139 (2)
C18—C19—C20—C21140.6 (10)C29B—C24B—C25B—C20B140 (2)
C11—C19—C20—C25142.2 (7)C23B—C24B—C25B—C20B0 (4)
C18—C19—C20—C250.6 (8)C21B—C20B—C25B—C24B0 (4)
C19—C20—C21—C93.1 (17)C19B—C20B—C25B—C24B146 (2)
C25—C20—C21—C9139.5 (10)C21B—C20B—C25B—C26B142 (3)
C19—C20—C21—C22137.1 (11)C19B—C20B—C25B—C26B4 (3)
C25—C20—C21—C220.8 (17)C24B—C25B—C26B—C27B5 (4)
C10—C9—C21—C202.8 (18)C20B—C25B—C26B—C27B136 (3)
C8—C9—C21—C20144.5 (11)C24B—C25B—C26B—C18B144 (2)
C10—C9—C21—C22142.4 (9)C20B—C25B—C26B—C18B3 (3)
C8—C9—C21—C220.6 (14)C17B—C18B—C26B—C25B143 (2)
C20—C21—C22—C230.4 (17)C19B—C18B—C26B—C25B1 (2)
C9—C21—C22—C23143.3 (9)C17B—C18B—C26B—C27B0 (4)
C20—C21—C22—C60143.1 (12)C19B—C18B—C26B—C27B142 (2)
C9—C21—C22—C600.6 (13)C25B—C26B—C27B—C28B7 (4)
C60—C22—C23—C311.2 (10)C18B—C26B—C27B—C28B141 (2)
C21—C22—C23—C31138.6 (10)C25B—C26B—C27B—C39B136 (3)
C60—C22—C23—C24137.8 (8)C18B—C26B—C27B—C39B2 (4)
C21—C22—C23—C240.4 (11)C26B—C27B—C28B—C29B3 (4)
C22—C23—C24—C250.7 (10)C39B—C27B—C28B—C29B145 (2)
C31—C23—C24—C25142.7 (8)C26B—C27B—C28B—C37B148 (3)
C22—C23—C24—C29143.9 (6)C39B—C27B—C28B—C37B0 (3)
C31—C23—C24—C290.5 (8)C37B—C28B—C29B—C24B138 (2)
C29—C24—C25—C262.4 (11)C27B—C28B—C29B—C24B3 (3)
C23—C24—C25—C26136.9 (8)C37B—C28B—C29B—C30B3 (4)
C29—C24—C25—C20140.4 (7)C27B—C28B—C29B—C30B138 (3)
C23—C24—C25—C201.1 (11)C25B—C24B—C29B—C28B5 (3)
C21—C20—C25—C241.1 (12)C23B—C24B—C29B—C28B140 (2)
C19—C20—C25—C24142.2 (7)C25B—C24B—C29B—C30B144 (3)
C21—C20—C25—C26142.0 (10)C23B—C24B—C29B—C30B1 (3)
C19—C20—C25—C260.9 (9)C28B—C29B—C30B—C35B1 (6)
C24—C25—C26—C270.1 (13)C24B—C29B—C30B—C35B142 (4)
C20—C25—C26—C27142.2 (9)C28B—C29B—C30B—C31B141 (3)
C24—C25—C26—C18141.3 (8)C24B—C29B—C30B—C31B1 (4)
C20—C25—C26—C180.9 (9)C22B—C23B—C31B—C32B1 (4)
C17—C18—C26—C271.8 (13)C24B—C23B—C31B—C32B143 (3)
C19—C18—C26—C27141.8 (10)C22B—C23B—C31B—C30B145 (3)
C17—C18—C26—C25143.1 (7)C24B—C23B—C31B—C30B3 (4)
C19—C18—C26—C250.5 (9)C35B—C30B—C31B—C32B0 (6)
C25—C26—C27—C281.5 (15)C29B—C30B—C31B—C32B143 (3)
C18—C26—C27—C28137.7 (10)C35B—C30B—C31B—C23B145 (4)
C25—C26—C27—C39138.9 (11)C29B—C30B—C31B—C23B2 (4)
C18—C26—C27—C392.7 (16)C23B—C31B—C32B—C33B139 (3)
C26—C27—C28—C290.5 (15)C30B—C31B—C32B—C33B2 (4)
C39—C27—C28—C29142.6 (9)C23B—C31B—C32B—C57B3 (4)
C26—C27—C28—C37144.1 (10)C30B—C31B—C32B—C57B138 (3)
C39—C27—C28—C371.0 (12)C31B—C32B—C33B—C34B3 (4)
C37—C28—C29—C300.6 (11)C57B—C32B—C33B—C34B147 (2)
C27—C28—C29—C30138.2 (9)C31B—C32B—C33B—C58B140 (2)
C37—C28—C29—C24135.8 (8)C57B—C32B—C33B—C58B5 (3)
C27—C28—C29—C241.9 (12)C58B—C33B—C34B—C35B138 (3)
C25—C24—C29—C283.4 (11)C32B—C33B—C34B—C35B2 (3)
C23—C24—C29—C28141.3 (7)C58B—C33B—C34B—C44B1 (3)
C25—C24—C29—C30143.7 (7)C32B—C33B—C34B—C44B141 (2)
C23—C24—C29—C301.1 (8)C31B—C30B—C35B—C34B1 (6)
C28—C29—C30—C350.2 (10)C29B—C30B—C35B—C34B137 (3)
C24—C29—C30—C35141.9 (7)C31B—C30B—C35B—C42B138 (3)
C28—C29—C30—C31143.0 (7)C29B—C30B—C35B—C42B0 (6)
C24—C29—C30—C311.3 (8)C33B—C34B—C35B—C30B0 (5)
C22—C23—C31—C320.9 (12)C44B—C34B—C35B—C30B142 (4)
C24—C23—C31—C32142.3 (8)C33B—C34B—C35B—C42B143 (3)
C22—C23—C31—C30142.8 (7)C44B—C34B—C35B—C42B0 (3)
C24—C23—C31—C300.3 (9)C8B—C7B—C36B—C56B6 (4)
C35—C30—C31—C321.0 (12)C2B—C7B—C36B—C56B136 (3)
C29—C30—C31—C32142.6 (8)C8B—C7B—C36B—C55B142 (3)
C35—C30—C31—C23142.6 (7)C2B—C7B—C36B—C55B0 (3)
C29—C30—C31—C231.0 (9)C29B—C28B—C37B—C42B4 (4)
C23—C31—C32—C33137.9 (8)C27B—C28B—C37B—C42B140 (3)
C30—C31—C32—C330.7 (13)C29B—C28B—C37B—C38B143 (2)
C23—C31—C32—C571.1 (13)C27B—C28B—C37B—C38B2 (3)
C30—C31—C32—C57138.3 (8)C42B—C37B—C38B—C41B2 (4)
C31—C32—C33—C58141.6 (9)C28B—C37B—C38B—C41B140 (3)
C57—C32—C33—C582.5 (9)C42B—C37B—C38B—C39B144 (3)
C31—C32—C33—C340.7 (12)C28B—C37B—C38B—C39B3 (3)
C57—C32—C33—C34144.8 (7)C15B—C16B—C39B—C27B140 (3)
C58—C33—C34—C35136.4 (8)C17B—C16B—C39B—C27B1 (4)
C32—C33—C34—C351.9 (10)C15B—C16B—C39B—C38B9 (4)
C58—C33—C34—C440.7 (10)C17B—C16B—C39B—C38B130 (3)
C32—C33—C34—C44139.0 (7)C28B—C27B—C39B—C16B143 (3)
C29—C30—C35—C34139.4 (7)C26B—C27B—C39B—C16B1 (5)
C31—C30—C35—C340.1 (10)C28B—C27B—C39B—C38B1 (3)
C29—C30—C35—C420.9 (11)C26B—C27B—C39B—C38B143 (3)
C31—C30—C35—C42138.3 (8)C41B—C38B—C39B—C16B8 (4)
C33—C34—C35—C301.7 (10)C37B—C38B—C39B—C16B138 (3)
C44—C34—C35—C30142.7 (6)C41B—C38B—C39B—C27B144 (3)
C33—C34—C35—C42142.2 (6)C37B—C38B—C39B—C27B2 (3)
C44—C34—C35—C421.3 (7)C16B—C15B—C40B—C49B141 (2)
C8—C7—C36—C562.5 (19)C14B—C15B—C40B—C49B2 (3)
C2—C7—C36—C56141.1 (10)C16B—C15B—C40B—C41B5 (4)
C8—C7—C36—C55144.2 (12)C14B—C15B—C40B—C41B134 (3)
C2—C7—C36—C550.6 (14)C37B—C38B—C41B—C59B1 (5)
C29—C28—C37—C420.6 (11)C39B—C38B—C41B—C59B141 (3)
C27—C28—C37—C42143.0 (8)C37B—C38B—C41B—C40B139 (3)
C29—C28—C37—C38141.5 (10)C39B—C38B—C41B—C40B1 (4)
C27—C28—C37—C380.9 (11)C15B—C40B—C41B—C38B5 (4)
C42—C37—C38—C413.0 (17)C49B—C40B—C41B—C38B143 (3)
C28—C37—C38—C41140.8 (11)C15B—C40B—C41B—C59B137 (3)
C42—C37—C38—C39144.3 (9)C49B—C40B—C41B—C59B1 (4)
C28—C37—C38—C390.5 (13)C28B—C37B—C42B—C43B134 (4)
C15—C16—C39—C27136.9 (11)C38B—C37B—C42B—C43B2 (5)
C17—C16—C39—C270.5 (17)C28B—C37B—C42B—C35B4 (4)
C15—C16—C39—C381.1 (16)C38B—C37B—C42B—C35B139 (3)
C17—C16—C39—C38136.3 (11)C30B—C35B—C42B—C37B2 (5)
C26—C27—C39—C162.1 (18)C34B—C35B—C42B—C37B144 (3)
C28—C27—C39—C16141.1 (11)C30B—C35B—C42B—C43B140 (4)
C26—C27—C39—C38143.9 (12)C34B—C35B—C42B—C43B2 (4)
C28—C27—C39—C380.7 (14)C37B—C42B—C43B—C59B1 (7)
C41—C38—C39—C161.1 (19)C35B—C42B—C43B—C59B141 (5)
C37—C38—C39—C16142.1 (11)C37B—C42B—C43B—C44B143 (3)
C41—C38—C39—C27143.3 (12)C35B—C42B—C43B—C44B3 (5)
C37—C38—C39—C270.1 (14)C59B—C43B—C44B—C45B3 (6)
C16—C15—C40—C49139.3 (8)C42B—C43B—C44B—C45B147 (3)
C14—C15—C40—C491.4 (12)C59B—C43B—C44B—C34B142 (4)
C16—C15—C40—C410.5 (13)C42B—C43B—C44B—C34B3 (4)
C14—C15—C40—C41137.4 (9)C33B—C34B—C44B—C45B1 (3)
C37—C38—C41—C40136.8 (11)C35B—C34B—C44B—C45B144 (2)
C39—C38—C41—C400.4 (17)C33B—C34B—C44B—C43B143 (3)
C37—C38—C41—C591.0 (18)C35B—C34B—C44B—C43B2 (4)
C39—C38—C41—C59138.2 (11)C43B—C44B—C45B—C46B140 (3)
C15—C40—C41—C380.4 (14)C34B—C44B—C45B—C46B0 (3)
C49—C40—C41—C38143.2 (10)C43B—C44B—C45B—C47B5 (4)
C15—C40—C41—C59141.2 (9)C34B—C44B—C45B—C47B135 (2)
C49—C40—C41—C591.6 (10)C44B—C45B—C46B—C58B0 (3)
C28—C37—C42—C43137.6 (7)C47B—C45B—C46B—C58B138 (2)
C38—C37—C42—C432.6 (11)C44B—C45B—C46B—C54B142.4 (19)
C28—C37—C42—C350.2 (10)C47B—C45B—C46B—C54B4 (2)
C38—C37—C42—C35140.4 (9)C44B—C45B—C47B—C48B2 (4)
C30—C35—C42—C371.0 (10)C46B—C45B—C47B—C48B139 (3)
C34—C35—C42—C37143.9 (6)C44B—C45B—C47B—C53B143 (2)
C30—C35—C42—C43141.4 (7)C46B—C45B—C47B—C53B5 (3)
C34—C35—C42—C431.5 (7)C53B—C47B—C48B—C59B143 (3)
C37—C42—C43—C590.3 (10)C45B—C47B—C48B—C59B3 (5)
C35—C42—C43—C59140.7 (7)C53B—C47B—C48B—C49B8 (5)
C37—C42—C43—C44141.5 (6)C45B—C47B—C48B—C49B132 (3)
C35—C42—C43—C441.2 (7)C15B—C40B—C49B—C50B6 (4)
C59—C43—C44—C451.2 (10)C41B—C40B—C49B—C50B139 (3)
C42—C43—C44—C45144.0 (6)C15B—C40B—C49B—C48B148 (3)
C59—C43—C44—C34142.5 (7)C41B—C40B—C49B—C48B3 (3)
C42—C43—C44—C340.4 (7)C47B—C48B—C49B—C50B9 (5)
C33—C34—C44—C450.1 (9)C59B—C48B—C49B—C50B143 (3)
C35—C34—C44—C45143.2 (7)C47B—C48B—C49B—C40B139 (3)
C33—C34—C44—C43143.6 (6)C59B—C48B—C49B—C40B6 (4)
C35—C34—C44—C430.6 (7)C40B—C49B—C50B—C51B5 (4)
C43—C44—C45—C46138.6 (7)C48B—C49B—C50B—C51B145 (3)
C34—C44—C45—C461.3 (9)C40B—C49B—C50B—C52B133 (3)
C43—C44—C45—C471.9 (9)C48B—C49B—C50B—C52B6 (4)
C34—C44—C45—C47138.0 (7)C13B—C14B—C51B—C5B2 (4)
C44—C45—C46—C581.5 (10)C15B—C14B—C51B—C5B134 (3)
C47—C45—C46—C58143.1 (7)C13B—C14B—C51B—C50B139 (2)
C44—C45—C46—C54141.4 (7)C15B—C14B—C51B—C50B3 (3)
C47—C45—C46—C540.1 (8)C4B—C5B—C51B—C14B6 (6)
C44—C45—C47—C481.1 (11)C6B—C5B—C51B—C14B144 (3)
C46—C45—C47—C48142.6 (9)C4B—C5B—C51B—C50B144 (4)
C44—C45—C47—C53141.4 (6)C6B—C5B—C51B—C50B5 (4)
C46—C45—C47—C530.0 (8)C49B—C50B—C51B—C14B0 (3)
C53—C47—C48—C59139.0 (10)C52B—C50B—C51B—C14B144 (2)
C45—C47—C48—C590.5 (16)C49B—C50B—C51B—C5B141 (3)
C53—C47—C48—C491.7 (16)C52B—C50B—C51B—C5B3 (3)
C45—C47—C48—C49136.8 (9)C49B—C50B—C52B—C53B2 (4)
C15—C40—C49—C501.5 (12)C51B—C50B—C52B—C53B144 (2)
C41—C40—C49—C50143.1 (7)C49B—C50B—C52B—C6B142 (2)
C15—C40—C49—C48143.9 (10)C51B—C50B—C52B—C6B0 (2)
C41—C40—C49—C480.8 (10)C1B—C6B—C52B—C53B4 (3)
C47—C48—C49—C502.5 (15)C5B—C6B—C52B—C53B142 (3)
C59—C48—C49—C50143.8 (8)C1B—C6B—C52B—C50B141.4 (19)
C47—C48—C49—C40141.7 (11)C5B—C6B—C52B—C50B3 (3)
C59—C48—C49—C400.4 (12)C50B—C52B—C53B—C54B140 (2)
C40—C49—C50—C510.6 (10)C6B—C52B—C53B—C54B0 (3)
C48—C49—C50—C51139.8 (9)C50B—C52B—C53B—C47B0 (3)
C40—C49—C50—C52138.0 (8)C6B—C52B—C53B—C47B139 (2)
C48—C49—C50—C521.2 (10)C48B—C47B—C53B—C52B4 (4)
C13—C14—C51—C51.0 (13)C45B—C47B—C53B—C52B145 (2)
C15—C14—C51—C5138.7 (8)C48B—C47B—C53B—C54B144 (3)
C13—C14—C51—C50138.3 (8)C45B—C47B—C53B—C54B5 (3)
C15—C14—C51—C500.5 (12)C52B—C53B—C54B—C55B5 (4)
C4—C5—C51—C140.8 (11)C47B—C53B—C54B—C55B136 (3)
C6—C5—C51—C14143.3 (8)C52B—C53B—C54B—C46B143 (2)
C4—C5—C51—C50141.6 (7)C47B—C53B—C54B—C46B2 (3)
C6—C5—C51—C500.9 (9)C58B—C46B—C54B—C55B0 (3)
C49—C50—C51—C140.4 (11)C45B—C46B—C54B—C55B144 (2)
C52—C50—C51—C14143.7 (8)C58B—C46B—C54B—C53B143 (2)
C49—C50—C51—C5142.2 (7)C45B—C46B—C54B—C53B1 (2)
C52—C50—C51—C51.0 (9)C53B—C54B—C55B—C1B5 (4)
C49—C50—C52—C530.9 (9)C46B—C54B—C55B—C1B139 (2)
C51—C50—C52—C53142.4 (7)C53B—C54B—C55B—C36B135 (3)
C49—C50—C52—C6142.6 (6)C46B—C54B—C55B—C36B1 (4)
C51—C50—C52—C60.7 (7)C2B—C1B—C55B—C54B144 (3)
C1—C6—C52—C531.3 (9)C6B—C1B—C55B—C54B1 (3)
C5—C6—C52—C53143.7 (6)C2B—C1B—C55B—C36B2 (3)
C1—C6—C52—C50142.2 (6)C6B—C1B—C55B—C36B145 (2)
C5—C6—C52—C500.2 (7)C56B—C36B—C55B—C54B1 (4)
C50—C52—C53—C54136.7 (8)C7B—C36B—C55B—C54B142 (3)
C6—C52—C53—C540.7 (10)C56B—C36B—C55B—C1B142 (3)
C50—C52—C53—C471.7 (10)C7B—C36B—C55B—C1B1 (3)
C6—C52—C53—C47139.1 (7)C55B—C36B—C56B—C57B139 (3)
C48—C47—C53—C520.4 (11)C7B—C36B—C56B—C57B8 (4)
C45—C47—C53—C52143.1 (6)C55B—C36B—C56B—C58B1 (4)
C48—C47—C53—C54142.6 (10)C7B—C36B—C56B—C58B132 (3)
C45—C47—C53—C540.1 (8)C36B—C56B—C57B—C60B3 (3)
C52—C53—C54—C550.7 (13)C58B—C56B—C57B—C60B143 (2)
C47—C53—C54—C55140.9 (9)C36B—C56B—C57B—C32B143 (2)
C52—C53—C54—C46141.8 (7)C58B—C56B—C57B—C32B3 (3)
C47—C53—C54—C460.2 (8)C31B—C32B—C57B—C60B0 (4)
C58—C46—C54—C550.9 (12)C33B—C32B—C57B—C60B144 (2)
C45—C46—C54—C55142.1 (9)C31B—C32B—C57B—C56B139 (3)
C58—C46—C54—C53143.2 (7)C33B—C32B—C57B—C56B4 (3)
C45—C46—C54—C530.2 (8)C45B—C46B—C58B—C33B0 (3)
C53—C54—C55—C11.5 (15)C54B—C46B—C58B—C33B138 (2)
C46—C54—C55—C1138.1 (9)C45B—C46B—C58B—C56B139 (2)
C53—C54—C55—C36138.4 (10)C54B—C46B—C58B—C56B1 (3)
C46—C54—C55—C361.8 (15)C34B—C33B—C58B—C46B0 (3)
C6—C1—C55—C540.9 (14)C32B—C33B—C58B—C46B141 (2)
C2—C1—C55—C54144.2 (10)C34B—C33B—C58B—C56B144 (2)
C6—C1—C55—C36142.2 (9)C32B—C33B—C58B—C56B3 (3)
C2—C1—C55—C361.1 (11)C36B—C56B—C58B—C46B0 (4)
C56—C36—C55—C542.1 (17)C57B—C56B—C58B—C46B144 (2)
C7—C36—C55—C54143.9 (12)C36B—C56B—C58B—C33B144 (3)
C56—C36—C55—C1140.7 (11)C57B—C56B—C58B—C33B0 (3)
C7—C36—C55—C11.0 (13)C42B—C43B—C59B—C41B0 (7)
C55—C36—C56—C57137.7 (11)C44B—C43B—C59B—C41B139 (4)
C7—C36—C56—C572.6 (16)C42B—C43B—C59B—C48B135 (4)
C55—C36—C56—C581.4 (16)C44B—C43B—C59B—C48B3 (8)
C7—C36—C56—C58136.5 (12)C38B—C41B—C59B—C43B0 (6)
C36—C56—C57—C601.0 (13)C40B—C41B—C59B—C43B141 (4)
C58—C56—C57—C60142.9 (8)C38B—C41B—C59B—C48B146 (3)
C36—C56—C57—C32142.9 (9)C40B—C41B—C59B—C48B4 (4)
C58—C56—C57—C321.0 (9)C47B—C48B—C59B—C43B6 (6)
C31—C32—C57—C601.8 (12)C49B—C48B—C59B—C43B134 (5)
C33—C32—C57—C60143.3 (8)C47B—C48B—C59B—C41B147 (3)
C31—C32—C57—C56143.0 (9)C49B—C48B—C59B—C41B6 (4)
C33—C32—C57—C562.1 (9)C23B—C22B—C60B—C57B9 (5)
C45—C46—C58—C330.7 (10)C21B—C22B—C60B—C57B148 (3)
C54—C46—C58—C33138.0 (8)C23B—C22B—C60B—C8B137 (3)
C45—C46—C58—C56138.5 (8)C21B—C22B—C60B—C8B3 (4)
C54—C46—C58—C560.2 (11)C56B—C57B—C60B—C22B143 (3)
C34—C33—C58—C460.5 (10)C32B—C57B—C60B—C22B5 (3)
C32—C33—C58—C46140.4 (7)C56B—C57B—C60B—C8B3 (4)
C34—C33—C58—C56141.8 (7)C32B—C57B—C60B—C8B135 (3)
C32—C33—C58—C561.9 (9)C7B—C8B—C60B—C22B146 (3)
C36—C56—C58—C460.4 (13)C9B—C8B—C60B—C22B1 (4)
C57—C56—C58—C46142.8 (8)C7B—C8B—C60B—C57B4 (5)
C36—C56—C58—C33143.7 (10)C9B—C8B—C60B—C57B143 (3)
C57—C56—C58—C330.5 (9)C68—C61—C62—C692.7 (6)
C44—C43—C59—C480.5 (13)C66—C61—C62—C69178.0 (4)
C42—C43—C59—C48137.0 (10)C68—C61—C62—C63176.7 (3)
C44—C43—C59—C41139.3 (8)C66—C61—C62—C632.6 (5)
C42—C43—C59—C411.8 (12)C69—C62—C63—C701.2 (5)
C47—C48—C59—C431.3 (18)C61—C62—C63—C70178.3 (3)
C49—C48—C59—C43141.6 (9)C69—C62—C63—C64178.1 (4)
C47—C48—C59—C41144.2 (11)C61—C62—C63—C642.4 (5)
C49—C48—C59—C411.4 (13)C70—C63—C64—C710.2 (7)
C38—C41—C59—C431.5 (14)C62—C63—C64—C71179.3 (4)
C40—C41—C59—C43142.7 (8)C70—C63—C64—C65179.3 (4)
C38—C41—C59—C48143.1 (12)C62—C63—C64—C650.2 (5)
C40—C41—C59—C481.9 (11)C71—C64—C65—C720.2 (5)
C56—C57—C60—C80.7 (12)C63—C64—C65—C72179.3 (4)
C32—C57—C60—C8136.4 (9)C71—C64—C65—C66178.5 (3)
C56—C57—C60—C22139.2 (8)C63—C64—C65—C661.9 (5)
C32—C57—C60—C222.1 (12)C68—C61—C66—C670.1 (5)
C7—C8—C60—C570.7 (15)C62—C61—C66—C67179.3 (3)
C9—C8—C60—C57142.0 (9)C68—C61—C66—C65178.9 (3)
C7—C8—C60—C22142.7 (10)C62—C61—C66—C650.5 (5)
C9—C8—C60—C220.0 (10)C72—C65—C66—C671.7 (6)
C23—C22—C60—C571.9 (11)C64—C65—C66—C67176.8 (3)
C21—C22—C60—C57143.3 (10)C72—C65—C66—C61179.7 (4)
C23—C22—C60—C8141.8 (7)C64—C65—C66—C611.8 (5)
C21—C22—C60—C80.4 (11)C61—C66—C67—S10.2 (4)
C6B—C1B—C2B—C3B3 (4)C65—C66—C67—S1178.8 (3)
C55B—C1B—C2B—C3B139 (3)C68—S1—C67—C660.1 (3)
C6B—C1B—C2B—C7B144 (2)C66—C61—C68—S10.0 (4)
C55B—C1B—C2B—C7B2 (3)C62—C61—C68—S1179.4 (3)
C1B—C2B—C3B—C10B133 (4)C67—S1—C68—C610.1 (3)
C7B—C2B—C3B—C10B3 (5)C63—C62—C69—S21.0 (4)
C1B—C2B—C3B—C4B5 (5)C61—C62—C69—S2178.5 (3)
C7B—C2B—C3B—C4B141 (3)C70—S2—C69—C620.4 (3)
C2B—C3B—C4B—C5B4 (5)C62—C63—C70—S20.9 (5)
C10B—C3B—C4B—C5B139 (4)C64—C63—C70—S2178.3 (3)
C2B—C3B—C4B—C12B142 (3)C69—S2—C70—C630.3 (4)
C10B—C3B—C4B—C12B1 (4)C65—C64—C71—S30.3 (4)
C12B—C4B—C5B—C51B7 (6)C63—C64—C71—S3179.8 (3)
C3B—C4B—C5B—C51B141 (4)C72—S3—C71—C640.5 (4)
C12B—C4B—C5B—C6B137 (4)C64—C65—C72—S30.7 (4)
C3B—C4B—C5B—C6B3 (6)C66—C65—C72—S3177.9 (3)
C2B—C1B—C6B—C5B1 (3)C71—S3—C72—C650.7 (3)
C55B—C1B—C6B—C5B138 (3)C78—C73—C74—C750.1 (7)
C2B—C1B—C6B—C52B137 (2)C73—C74—C75—C760.2 (7)
C55B—C1B—C6B—C52B3 (3)C74—C75—C76—C770.3 (7)
C4B—C5B—C6B—C1B1 (6)C75—C76—C77—C780.1 (7)
C51B—C5B—C6B—C1B146 (3)C76—C77—C78—C730.2 (6)
C4B—C5B—C6B—C52B142 (4)C76—C77—C78—C79178.9 (4)
C51B—C5B—C6B—C52B5 (4)C74—C73—C78—C770.3 (6)
C3B—C2B—C7B—C8B4 (4)C74—C73—C78—C79179.0 (4)
 

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