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
CCDC references: 1955656; 1955655
Key indicators
Structure: I
- Single-crystal X-ray study
- T = 298 K
- Mean
(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
(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
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·C12H4N4 | F(000) = 3680 |
Mr = 450.54 | Dx = 1.435 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54178 Å |
a = 14.2567 (3) Å | Cell parameters from 9404 reflections |
b = 39.0280 (7) Å | θ = 3.3–69.9° |
c = 15.2295 (3) Å | µ = 3.41 mm−1 |
β = 100.136 (1)° | T = 298 K |
V = 8341.6 (3) Å3 | Column, black |
Z = 16 | 0.37 × 0.11 × 0.07 mm |
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS diffractometer | 15720 independent reflections |
Radiation source: INCOATEC IµS micro-focus source | 11912 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.050 |
ω scans | θmax = 70.1°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −17→17 |
Tmin = 0.37, Tmax = 0.80 | k = −47→47 |
69033 measured reflections | l = −18→18 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.044 | H-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 reflections | Δρmax = 0.47 e Å−3 |
1118 parameters | Δρmin = −0.57 e Å−3 |
0 restraints | Extinction correction: SHELXL2018/1 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction 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 | x | y | z | Uiso*/Ueq | |
S1 | 0.84055 (6) | 0.39144 (2) | 0.49559 (4) | 0.0749 (2) | |
S2 | 0.83062 (6) | 0.50480 (2) | 0.79935 (5) | 0.06945 (19) | |
S3 | 0.97852 (6) | 0.35327 (2) | 0.90678 (4) | 0.06507 (18) | |
C49 | 0.88457 (15) | 0.39131 (6) | 0.66490 (14) | 0.0441 (5) | |
C50 | 0.84862 (16) | 0.42488 (6) | 0.64055 (14) | 0.0474 (5) | |
C51 | 0.84686 (16) | 0.45071 (6) | 0.70970 (15) | 0.0469 (5) | |
C52 | 0.87809 (16) | 0.44200 (5) | 0.80186 (15) | 0.0449 (5) | |
C53 | 0.91165 (15) | 0.40751 (5) | 0.82677 (14) | 0.0426 (5) | |
C54 | 0.91554 (15) | 0.38240 (5) | 0.75838 (14) | 0.0421 (5) | |
C55 | 0.88401 (19) | 0.37071 (7) | 0.59225 (16) | 0.0574 (6) | |
H55 | 0.904884 | 0.348090 | 0.595366 | 0.069* | |
C56 | 0.8224 (2) | 0.42822 (7) | 0.55060 (17) | 0.0648 (7) | |
H56 | 0.797477 | 0.448215 | 0.522476 | 0.078* | |
C57 | 0.81906 (19) | 0.48428 (6) | 0.70003 (18) | 0.0602 (6) | |
H57 | 0.796495 | 0.494606 | 0.645348 | 0.072* | |
C58 | 0.87337 (19) | 0.46929 (6) | 0.85742 (17) | 0.0567 (6) | |
H58 | 0.891301 | 0.468482 | 0.919130 | 0.068* | |
C59 | 0.94359 (18) | 0.39493 (6) | 0.91007 (15) | 0.0546 (6) | |
H59 | 0.946034 | 0.407519 | 0.962270 | 0.066* | |
C60 | 0.95148 (18) | 0.35195 (6) | 0.79388 (16) | 0.0533 (6) | |
H60 | 0.960098 | 0.332747 | 0.760026 | 0.064* | |
N1 | 0.2591 (2) | 0.43047 (6) | 0.33043 (17) | 0.0854 (8) | |
N2 | 0.1476 (2) | 0.42514 (7) | 0.04713 (18) | 0.0909 (9) | |
N3 | −0.00125 (19) | 0.22220 (7) | 0.09289 (17) | 0.0787 (7) | |
N4 | 0.08798 (18) | 0.22423 (6) | 0.37656 (17) | 0.0734 (6) | |
C1 | 0.2214 (2) | 0.41435 (6) | 0.27299 (17) | 0.0598 (6) | |
C2 | 0.17541 (18) | 0.39441 (6) | 0.19893 (16) | 0.0524 (5) | |
C3 | 0.1598 (2) | 0.41159 (6) | 0.11411 (18) | 0.0626 (7) | |
C4 | 0.14938 (16) | 0.36084 (6) | 0.20744 (15) | 0.0468 (5) | |
C5 | 0.16313 (16) | 0.34399 (6) | 0.29316 (14) | 0.0478 (5) | |
H5 | 0.190536 | 0.356008 | 0.343960 | 0.057* | |
C6 | 0.13704 (16) | 0.31135 (6) | 0.30055 (15) | 0.0477 (5) | |
H6 | 0.145591 | 0.301148 | 0.356583 | 0.057* | |
C7 | 0.09582 (15) | 0.29167 (6) | 0.22303 (14) | 0.0443 (5) | |
C8 | 0.08292 (16) | 0.30846 (6) | 0.13756 (15) | 0.0500 (5) | |
H8 | 0.056495 | 0.296381 | 0.086545 | 0.060* | |
C9 | 0.10842 (16) | 0.34123 (6) | 0.13049 (15) | 0.0504 (5) | |
H9 | 0.099390 | 0.351491 | 0.074529 | 0.060* | |
C10 | 0.06977 (16) | 0.25799 (6) | 0.22977 (16) | 0.0489 (5) | |
C11 | 0.08081 (18) | 0.23987 (6) | 0.31212 (18) | 0.0543 (6) | |
C12 | 0.02986 (18) | 0.23842 (6) | 0.15278 (17) | 0.0553 (6) | |
S4 | 0.89924 (5) | 0.26364 (2) | 0.44991 (4) | 0.06419 (18) | |
S5 | 0.89951 (5) | 0.38717 (2) | 0.17110 (5) | 0.06666 (19) | |
S6 | 0.74345 (6) | 0.23932 (2) | 0.03393 (4) | 0.06735 (19) | |
C61 | 0.81337 (15) | 0.26352 (5) | 0.18689 (14) | 0.0422 (5) | |
C62 | 0.84797 (15) | 0.26921 (5) | 0.28141 (14) | 0.0426 (5) | |
C63 | 0.88671 (15) | 0.30189 (5) | 0.31239 (14) | 0.0442 (5) | |
C64 | 0.88625 (15) | 0.33001 (5) | 0.24852 (15) | 0.0444 (5) | |
C65 | 0.85021 (15) | 0.32449 (5) | 0.15600 (15) | 0.0448 (5) | |
C66 | 0.81512 (15) | 0.29083 (5) | 0.12405 (14) | 0.0436 (5) | |
C67 | 0.85041 (17) | 0.24630 (6) | 0.35012 (15) | 0.0521 (5) | |
H67 | 0.827963 | 0.223919 | 0.342858 | 0.063* | |
C68 | 0.91787 (18) | 0.30205 (6) | 0.40273 (16) | 0.0561 (6) | |
H68 | 0.945840 | 0.320873 | 0.434512 | 0.067* | |
C69 | 0.91584 (18) | 0.36313 (6) | 0.26580 (19) | 0.0588 (6) | |
H69 | 0.941595 | 0.371414 | 0.322144 | 0.071* | |
C70 | 0.85299 (17) | 0.35368 (6) | 0.10659 (18) | 0.0552 (6) | |
H70 | 0.832013 | 0.354996 | 0.045306 | 0.066* | |
C71 | 0.77918 (19) | 0.28094 (6) | 0.03891 (16) | 0.0578 (6) | |
H71 | 0.774746 | 0.295247 | −0.010492 | 0.069* | |
C72 | 0.77642 (18) | 0.23411 (6) | 0.14584 (16) | 0.0527 (6) | |
H72 | 0.770085 | 0.213677 | 0.175673 | 0.063* | |
N5 | 0.0065 (3) | 0.55087 (8) | 0.6289 (2) | 0.1136 (11) | |
N6 | 0.1009 (3) | 0.53006 (8) | 0.9116 (2) | 0.1167 (12) | |
N7 | 0.20976 (18) | 0.32793 (5) | 0.79665 (16) | 0.0666 (6) | |
N8 | 0.1443 (3) | 0.35063 (8) | 0.51307 (18) | 0.1000 (10) | |
C13 | 0.0348 (2) | 0.53153 (7) | 0.6840 (2) | 0.0784 (9) | |
C14 | 0.0698 (2) | 0.50701 (6) | 0.7522 (2) | 0.0634 (7) | |
C15 | 0.0866 (3) | 0.51971 (7) | 0.8411 (2) | 0.0794 (9) | |
C16 | 0.08646 (17) | 0.47346 (6) | 0.73223 (17) | 0.0534 (6) | |
C17 | 0.12012 (17) | 0.44925 (6) | 0.80242 (16) | 0.0516 (5) | |
H17 | 0.128674 | 0.456315 | 0.861610 | 0.062* | |
C18 | 0.13914 (16) | 0.41679 (6) | 0.78343 (15) | 0.0485 (5) | |
H18 | 0.159753 | 0.401558 | 0.829768 | 0.058* | |
C19 | 0.12832 (16) | 0.40499 (6) | 0.69263 (15) | 0.0470 (5) | |
C20 | 0.09238 (17) | 0.42897 (6) | 0.62247 (16) | 0.0546 (6) | |
H20 | 0.083080 | 0.421884 | 0.563266 | 0.065* | |
C21 | 0.07233 (18) | 0.46135 (6) | 0.64201 (17) | 0.0585 (6) | |
H21 | 0.048665 | 0.476314 | 0.595894 | 0.070* | |
C22 | 0.15167 (17) | 0.37213 (6) | 0.67347 (16) | 0.0505 (5) | |
C23 | 0.18467 (17) | 0.34764 (6) | 0.74240 (17) | 0.0516 (5) | |
C24 | 0.1464 (2) | 0.36010 (7) | 0.58407 (19) | 0.0651 (7) | |
S7 | 0.45070 (5) | 0.33951 (2) | 0.74534 (5) | 0.05738 (16) | |
S8 | 0.28412 (6) | 0.47068 (2) | 0.51692 (4) | 0.06695 (19) | |
S9 | 0.37613 (6) | 0.47960 (2) | 0.94335 (5) | 0.0723 (2) | |
C73 | 0.40777 (15) | 0.40025 (5) | 0.78651 (14) | 0.0438 (5) | |
C74 | 0.38254 (15) | 0.39779 (5) | 0.69105 (14) | 0.0420 (5) | |
C75 | 0.34447 (16) | 0.42764 (5) | 0.63916 (14) | 0.0434 (5) | |
C76 | 0.33288 (16) | 0.45949 (5) | 0.68329 (15) | 0.0447 (5) | |
C77 | 0.35436 (16) | 0.46162 (5) | 0.78007 (15) | 0.0447 (5) | |
C78 | 0.39107 (16) | 0.43212 (6) | 0.83154 (14) | 0.0453 (5) | |
C79 | 0.44628 (17) | 0.37044 (6) | 0.82335 (16) | 0.0526 (6) | |
H79 | 0.467668 | 0.367361 | 0.884131 | 0.063* | |
C80 | 0.40149 (17) | 0.36586 (6) | 0.66086 (16) | 0.0508 (5) | |
H80 | 0.388896 | 0.359386 | 0.601168 | 0.061* | |
C81 | 0.31984 (19) | 0.43039 (6) | 0.54856 (16) | 0.0552 (6) | |
H81 | 0.322358 | 0.412370 | 0.509078 | 0.066* | |
C82 | 0.30046 (19) | 0.48487 (6) | 0.62408 (16) | 0.0563 (6) | |
H82 | 0.288735 | 0.507220 | 0.640364 | 0.068* | |
C83 | 0.34359 (19) | 0.48894 (6) | 0.83340 (17) | 0.0581 (6) | |
H83 | 0.320994 | 0.510243 | 0.811916 | 0.070* | |
C84 | 0.40570 (19) | 0.43872 (7) | 0.92096 (16) | 0.0581 (6) | |
H84 | 0.429132 | 0.422706 | 0.964562 | 0.070* | |
N9 | 0.72274 (19) | 0.34886 (6) | 0.87636 (18) | 0.0768 (7) | |
N10 | 0.6576 (2) | 0.34271 (6) | 0.58647 (18) | 0.0805 (7) | |
N11 | 0.4812 (2) | 0.54939 (6) | 0.57408 (15) | 0.0775 (7) | |
N12 | 0.5506 (2) | 0.55348 (6) | 0.85586 (16) | 0.0849 (8) | |
C25 | 0.69586 (18) | 0.36239 (6) | 0.81055 (18) | 0.0550 (6) | |
C26 | 0.66168 (16) | 0.37944 (6) | 0.72796 (16) | 0.0494 (5) | |
C27 | 0.65884 (18) | 0.35911 (6) | 0.64893 (18) | 0.0566 (6) | |
C28 | 0.63244 (15) | 0.41299 (5) | 0.72477 (14) | 0.0436 (5) | |
C29 | 0.59686 (16) | 0.42969 (5) | 0.64131 (15) | 0.0474 (5) | |
H29 | 0.593363 | 0.417564 | 0.588260 | 0.057* | |
C30 | 0.56859 (16) | 0.46263 (5) | 0.63902 (14) | 0.0465 (5) | |
H30 | 0.545631 | 0.472905 | 0.584367 | 0.056* | |
C31 | 0.57332 (16) | 0.48223 (5) | 0.71983 (14) | 0.0437 (5) | |
C32 | 0.60779 (17) | 0.46534 (6) | 0.80345 (14) | 0.0487 (5) | |
H32 | 0.610491 | 0.477350 | 0.856574 | 0.058* | |
C33 | 0.63603 (17) | 0.43252 (6) | 0.80562 (15) | 0.0489 (5) | |
H33 | 0.658353 | 0.422179 | 0.860313 | 0.059* | |
C34 | 0.54562 (17) | 0.51595 (5) | 0.71695 (14) | 0.0466 (5) | |
C35 | 0.51007 (19) | 0.53373 (6) | 0.63650 (15) | 0.0526 (6) | |
C36 | 0.5492 (2) | 0.53617 (6) | 0.79555 (16) | 0.0573 (6) | |
S10 | 0.46319 (6) | 0.35807 (2) | 0.41424 (5) | 0.0803 (2) | |
S11 | 0.28792 (5) | 0.21874 (2) | 0.22857 (6) | 0.0743 (2) | |
S12 | 0.31096 (6) | 0.35350 (2) | −0.00664 (4) | 0.06436 (18) | |
C85 | 0.36342 (15) | 0.33969 (5) | 0.15849 (14) | 0.0439 (5) | |
C86 | 0.39724 (16) | 0.34094 (6) | 0.25398 (15) | 0.0476 (5) | |
C87 | 0.39319 (17) | 0.31054 (6) | 0.30705 (16) | 0.0525 (6) | |
C88 | 0.35319 (16) | 0.27905 (6) | 0.26459 (17) | 0.0516 (6) | |
C89 | 0.31797 (16) | 0.27810 (5) | 0.17079 (16) | 0.0469 (5) | |
C90 | 0.32373 (15) | 0.30874 (5) | 0.11668 (15) | 0.0442 (5) | |
C91 | 0.43345 (19) | 0.36839 (7) | 0.30488 (17) | 0.0602 (6) | |
H91 | 0.440845 | 0.390139 | 0.282081 | 0.072* | |
C92 | 0.4277 (2) | 0.31677 (8) | 0.39511 (18) | 0.0712 (8) | |
H92 | 0.431389 | 0.300254 | 0.439596 | 0.085* | |
C93 | 0.34102 (19) | 0.24779 (7) | 0.3036 (2) | 0.0685 (8) | |
H93 | 0.359843 | 0.243241 | 0.364044 | 0.082* | |
C94 | 0.28058 (18) | 0.24686 (6) | 0.14272 (19) | 0.0593 (6) | |
H94 | 0.254412 | 0.241696 | 0.083892 | 0.071* | |
C95 | 0.29310 (18) | 0.31296 (6) | 0.02765 (16) | 0.0533 (6) | |
H95 | 0.265496 | 0.295631 | −0.010200 | 0.064* | |
C96 | 0.36077 (18) | 0.36586 (6) | 0.09813 (16) | 0.0550 (6) | |
H96 | 0.383578 | 0.387824 | 0.112810 | 0.066* | |
N13 | 0.7165 (2) | 0.43205 (6) | 0.3054 (2) | 0.0913 (8) | |
N14 | 0.6326 (2) | 0.41094 (8) | 0.0233 (2) | 0.0984 (9) | |
N15 | 0.5910 (2) | 0.23135 (7) | 0.42366 (18) | 0.0826 (7) | |
N16 | 0.51627 (17) | 0.20817 (6) | 0.14068 (16) | 0.0693 (6) | |
C37 | 0.6901 (2) | 0.41224 (6) | 0.25165 (19) | 0.0623 (7) | |
C38 | 0.65620 (17) | 0.38776 (6) | 0.18357 (17) | 0.0529 (6) | |
C39 | 0.6429 (2) | 0.40055 (7) | 0.0943 (2) | 0.0650 (7) | |
C40 | 0.63911 (16) | 0.35419 (6) | 0.20266 (16) | 0.0474 (5) | |
C41 | 0.65520 (16) | 0.34202 (6) | 0.29330 (15) | 0.0496 (5) | |
H41 | 0.679160 | 0.356958 | 0.339393 | 0.060* | |
C42 | 0.63616 (16) | 0.30945 (6) | 0.31230 (16) | 0.0502 (5) | |
H42 | 0.647118 | 0.302169 | 0.371363 | 0.060* | |
C43 | 0.59909 (15) | 0.28564 (6) | 0.24280 (15) | 0.0466 (5) | |
C44 | 0.58559 (16) | 0.29757 (6) | 0.15162 (16) | 0.0511 (5) | |
H44 | 0.563387 | 0.282474 | 0.105374 | 0.061* | |
C45 | 0.60463 (17) | 0.33007 (6) | 0.13286 (16) | 0.0512 (5) | |
H45 | 0.595423 | 0.337202 | 0.073698 | 0.061* | |
C46 | 0.57684 (16) | 0.25262 (6) | 0.26187 (16) | 0.0497 (5) | |
C47 | 0.58572 (19) | 0.24062 (6) | 0.35168 (19) | 0.0580 (6) | |
C48 | 0.54294 (18) | 0.22815 (6) | 0.19383 (18) | 0.0533 (6) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0959 (6) | 0.0910 (5) | 0.0356 (3) | 0.0076 (4) | 0.0058 (3) | −0.0051 (3) |
S2 | 0.0870 (5) | 0.0435 (3) | 0.0730 (4) | 0.0036 (3) | 0.0007 (4) | −0.0051 (3) |
S3 | 0.0829 (5) | 0.0601 (4) | 0.0482 (3) | 0.0125 (3) | 0.0005 (3) | 0.0126 (3) |
C49 | 0.0428 (12) | 0.0518 (12) | 0.0378 (11) | −0.0036 (9) | 0.0071 (9) | −0.0004 (9) |
C50 | 0.0487 (13) | 0.0562 (13) | 0.0361 (11) | −0.0012 (10) | 0.0046 (10) | 0.0052 (9) |
C51 | 0.0475 (12) | 0.0469 (11) | 0.0443 (12) | −0.0015 (9) | 0.0029 (10) | 0.0047 (9) |
C52 | 0.0477 (12) | 0.0442 (11) | 0.0411 (11) | −0.0041 (9) | 0.0027 (10) | 0.0014 (9) |
C53 | 0.0427 (11) | 0.0460 (11) | 0.0378 (11) | −0.0043 (9) | 0.0033 (9) | 0.0015 (9) |
C54 | 0.0409 (11) | 0.0444 (11) | 0.0408 (11) | −0.0032 (9) | 0.0068 (9) | 0.0005 (9) |
C55 | 0.0661 (16) | 0.0644 (14) | 0.0413 (12) | 0.0023 (12) | 0.0081 (12) | −0.0056 (11) |
C56 | 0.0796 (19) | 0.0694 (16) | 0.0436 (13) | 0.0074 (14) | 0.0058 (13) | 0.0087 (11) |
C57 | 0.0686 (17) | 0.0509 (13) | 0.0564 (15) | 0.0024 (12) | −0.0021 (13) | 0.0075 (11) |
C58 | 0.0677 (16) | 0.0498 (12) | 0.0493 (13) | −0.0018 (11) | 0.0009 (12) | −0.0049 (10) |
C59 | 0.0657 (16) | 0.0573 (13) | 0.0384 (12) | 0.0002 (11) | 0.0023 (11) | 0.0017 (10) |
C60 | 0.0602 (15) | 0.0492 (12) | 0.0502 (13) | 0.0040 (11) | 0.0090 (12) | 0.0013 (10) |
N1 | 0.118 (2) | 0.0571 (13) | 0.0684 (16) | −0.0002 (14) | −0.0178 (16) | −0.0066 (12) |
N2 | 0.128 (3) | 0.0706 (15) | 0.0647 (16) | −0.0065 (15) | −0.0089 (16) | 0.0093 (13) |
N3 | 0.0828 (17) | 0.0795 (16) | 0.0707 (16) | −0.0114 (13) | 0.0049 (14) | −0.0265 (13) |
N4 | 0.0771 (17) | 0.0714 (14) | 0.0670 (16) | −0.0029 (12) | −0.0003 (13) | 0.0032 (12) |
C1 | 0.0738 (17) | 0.0462 (12) | 0.0530 (14) | 0.0064 (12) | −0.0060 (13) | −0.0028 (11) |
C2 | 0.0555 (14) | 0.0518 (12) | 0.0466 (13) | 0.0067 (11) | 0.0001 (11) | −0.0035 (10) |
C3 | 0.0782 (19) | 0.0515 (13) | 0.0531 (15) | 0.0019 (12) | −0.0023 (14) | −0.0025 (12) |
C4 | 0.0419 (12) | 0.0543 (12) | 0.0424 (12) | 0.0061 (10) | 0.0022 (10) | −0.0067 (9) |
C5 | 0.0501 (13) | 0.0537 (12) | 0.0362 (11) | 0.0022 (10) | −0.0020 (10) | −0.0077 (9) |
C6 | 0.0474 (13) | 0.0572 (13) | 0.0365 (11) | 0.0030 (10) | 0.0017 (10) | −0.0038 (9) |
C7 | 0.0360 (11) | 0.0532 (12) | 0.0428 (12) | 0.0032 (9) | 0.0045 (9) | −0.0090 (9) |
C8 | 0.0477 (13) | 0.0620 (14) | 0.0383 (11) | 0.0014 (10) | 0.0023 (10) | −0.0124 (10) |
C9 | 0.0518 (13) | 0.0584 (13) | 0.0387 (12) | 0.0029 (11) | 0.0016 (10) | −0.0047 (10) |
C10 | 0.0415 (12) | 0.0558 (13) | 0.0485 (13) | 0.0030 (10) | 0.0049 (10) | −0.0075 (10) |
C11 | 0.0500 (14) | 0.0546 (13) | 0.0558 (15) | −0.0024 (11) | 0.0024 (12) | −0.0087 (12) |
C12 | 0.0543 (14) | 0.0556 (13) | 0.0550 (14) | −0.0030 (11) | 0.0068 (12) | −0.0129 (11) |
S4 | 0.0804 (5) | 0.0743 (4) | 0.0371 (3) | −0.0056 (3) | 0.0084 (3) | 0.0057 (3) |
S5 | 0.0687 (4) | 0.0444 (3) | 0.0905 (5) | 0.0013 (3) | 0.0239 (4) | 0.0107 (3) |
S6 | 0.0868 (5) | 0.0655 (4) | 0.0451 (3) | −0.0074 (3) | −0.0013 (3) | −0.0053 (3) |
C61 | 0.0402 (11) | 0.0472 (11) | 0.0393 (11) | 0.0045 (9) | 0.0075 (9) | 0.0038 (9) |
C62 | 0.0410 (11) | 0.0481 (11) | 0.0394 (11) | 0.0025 (9) | 0.0087 (9) | 0.0047 (9) |
C63 | 0.0433 (12) | 0.0486 (11) | 0.0421 (11) | 0.0031 (9) | 0.0110 (10) | −0.0018 (9) |
C64 | 0.0406 (11) | 0.0427 (11) | 0.0519 (13) | 0.0023 (9) | 0.0135 (10) | 0.0007 (9) |
C65 | 0.0406 (11) | 0.0465 (11) | 0.0492 (12) | 0.0079 (9) | 0.0138 (10) | 0.0066 (9) |
C66 | 0.0439 (12) | 0.0488 (11) | 0.0388 (11) | 0.0057 (9) | 0.0090 (10) | 0.0038 (9) |
C67 | 0.0579 (14) | 0.0560 (13) | 0.0424 (12) | −0.0052 (11) | 0.0084 (11) | 0.0036 (10) |
C68 | 0.0620 (15) | 0.0609 (14) | 0.0454 (13) | −0.0052 (12) | 0.0097 (12) | −0.0073 (11) |
C69 | 0.0576 (15) | 0.0495 (13) | 0.0710 (17) | 0.0007 (11) | 0.0158 (13) | −0.0050 (11) |
C70 | 0.0545 (14) | 0.0533 (13) | 0.0601 (15) | 0.0077 (11) | 0.0162 (12) | 0.0132 (11) |
C71 | 0.0711 (17) | 0.0596 (14) | 0.0413 (12) | 0.0049 (12) | 0.0063 (12) | 0.0076 (10) |
C72 | 0.0603 (15) | 0.0505 (12) | 0.0465 (13) | −0.0023 (11) | 0.0068 (11) | 0.0024 (10) |
N5 | 0.133 (3) | 0.0793 (19) | 0.126 (3) | 0.0074 (18) | 0.016 (2) | 0.0433 (19) |
N6 | 0.189 (4) | 0.0684 (17) | 0.090 (2) | 0.001 (2) | 0.015 (2) | −0.0122 (16) |
N7 | 0.0797 (16) | 0.0533 (12) | 0.0656 (14) | 0.0075 (11) | 0.0090 (12) | −0.0024 (11) |
N8 | 0.145 (3) | 0.099 (2) | 0.0585 (16) | −0.0124 (19) | 0.0256 (17) | −0.0192 (14) |
C13 | 0.089 (2) | 0.0539 (15) | 0.093 (2) | −0.0007 (14) | 0.0186 (18) | 0.0172 (15) |
C14 | 0.0673 (17) | 0.0497 (13) | 0.0735 (18) | −0.0021 (12) | 0.0133 (14) | 0.0069 (12) |
C15 | 0.109 (3) | 0.0457 (14) | 0.083 (2) | 0.0016 (15) | 0.015 (2) | 0.0017 (14) |
C16 | 0.0507 (13) | 0.0489 (12) | 0.0610 (15) | −0.0041 (10) | 0.0106 (12) | 0.0049 (11) |
C17 | 0.0582 (14) | 0.0479 (12) | 0.0478 (13) | −0.0053 (10) | 0.0069 (11) | −0.0007 (10) |
C18 | 0.0515 (13) | 0.0479 (12) | 0.0453 (12) | −0.0044 (10) | 0.0060 (11) | 0.0038 (9) |
C19 | 0.0442 (12) | 0.0492 (12) | 0.0475 (12) | −0.0081 (9) | 0.0082 (10) | 0.0009 (9) |
C20 | 0.0546 (14) | 0.0617 (14) | 0.0461 (13) | −0.0045 (11) | 0.0052 (11) | 0.0031 (11) |
C21 | 0.0609 (15) | 0.0561 (14) | 0.0563 (15) | −0.0041 (11) | 0.0047 (12) | 0.0134 (11) |
C22 | 0.0503 (13) | 0.0542 (13) | 0.0470 (13) | −0.0066 (10) | 0.0082 (11) | −0.0032 (10) |
C23 | 0.0533 (14) | 0.0485 (12) | 0.0529 (14) | −0.0037 (10) | 0.0092 (12) | −0.0095 (11) |
C24 | 0.0800 (19) | 0.0609 (15) | 0.0547 (16) | −0.0079 (13) | 0.0127 (14) | −0.0061 (12) |
S7 | 0.0606 (4) | 0.0472 (3) | 0.0654 (4) | 0.0073 (3) | 0.0142 (3) | 0.0076 (3) |
S8 | 0.0949 (5) | 0.0567 (3) | 0.0443 (3) | 0.0029 (3) | −0.0015 (3) | 0.0117 (3) |
S9 | 0.0988 (6) | 0.0692 (4) | 0.0477 (4) | −0.0023 (4) | 0.0098 (4) | −0.0153 (3) |
C73 | 0.0418 (11) | 0.0475 (11) | 0.0423 (11) | −0.0017 (9) | 0.0081 (10) | 0.0051 (9) |
C74 | 0.0413 (11) | 0.0447 (11) | 0.0402 (11) | −0.0021 (9) | 0.0074 (9) | 0.0016 (9) |
C75 | 0.0445 (12) | 0.0459 (11) | 0.0390 (11) | −0.0040 (9) | 0.0049 (10) | 0.0023 (9) |
C76 | 0.0469 (12) | 0.0439 (11) | 0.0421 (11) | −0.0056 (9) | 0.0044 (10) | 0.0008 (9) |
C77 | 0.0448 (12) | 0.0461 (11) | 0.0427 (12) | −0.0064 (9) | 0.0060 (10) | −0.0016 (9) |
C78 | 0.0462 (12) | 0.0509 (12) | 0.0387 (11) | −0.0044 (9) | 0.0075 (10) | 0.0000 (9) |
C79 | 0.0541 (14) | 0.0563 (13) | 0.0469 (13) | 0.0031 (11) | 0.0081 (11) | 0.0105 (10) |
C80 | 0.0557 (14) | 0.0492 (12) | 0.0477 (13) | 0.0007 (10) | 0.0098 (11) | −0.0008 (10) |
C81 | 0.0694 (16) | 0.0526 (13) | 0.0412 (12) | −0.0012 (11) | 0.0035 (12) | 0.0000 (10) |
C82 | 0.0706 (16) | 0.0445 (12) | 0.0513 (14) | 0.0000 (11) | 0.0035 (12) | 0.0043 (10) |
C83 | 0.0708 (17) | 0.0488 (13) | 0.0540 (14) | −0.0026 (11) | 0.0093 (13) | −0.0058 (11) |
C84 | 0.0674 (16) | 0.0660 (15) | 0.0394 (12) | −0.0004 (12) | 0.0051 (12) | 0.0010 (11) |
N9 | 0.0838 (17) | 0.0633 (13) | 0.0770 (17) | 0.0007 (12) | −0.0036 (14) | 0.0205 (12) |
N10 | 0.0923 (19) | 0.0686 (15) | 0.0800 (17) | 0.0004 (13) | 0.0132 (15) | −0.0177 (13) |
N11 | 0.114 (2) | 0.0651 (14) | 0.0492 (13) | 0.0132 (13) | 0.0023 (13) | 0.0043 (11) |
N12 | 0.147 (3) | 0.0539 (13) | 0.0531 (14) | −0.0025 (14) | 0.0143 (15) | −0.0099 (11) |
C25 | 0.0553 (14) | 0.0446 (12) | 0.0631 (16) | −0.0009 (10) | 0.0049 (12) | 0.0059 (11) |
C26 | 0.0471 (13) | 0.0460 (12) | 0.0546 (14) | −0.0015 (10) | 0.0072 (11) | 0.0037 (10) |
C27 | 0.0569 (15) | 0.0479 (12) | 0.0631 (16) | 0.0002 (11) | 0.0052 (13) | −0.0013 (12) |
C28 | 0.0432 (12) | 0.0439 (11) | 0.0433 (12) | −0.0020 (9) | 0.0066 (10) | 0.0019 (9) |
C29 | 0.0539 (13) | 0.0472 (12) | 0.0404 (11) | −0.0007 (10) | 0.0062 (10) | −0.0039 (9) |
C30 | 0.0560 (13) | 0.0461 (11) | 0.0354 (11) | 0.0004 (10) | 0.0027 (10) | 0.0001 (9) |
C31 | 0.0486 (12) | 0.0431 (11) | 0.0394 (11) | −0.0031 (9) | 0.0074 (10) | −0.0008 (9) |
C32 | 0.0609 (14) | 0.0501 (12) | 0.0344 (11) | −0.0042 (10) | 0.0062 (10) | −0.0015 (9) |
C33 | 0.0569 (14) | 0.0519 (12) | 0.0363 (11) | −0.0028 (10) | 0.0042 (10) | 0.0057 (9) |
C34 | 0.0571 (14) | 0.0445 (11) | 0.0370 (11) | −0.0037 (10) | 0.0048 (10) | −0.0005 (9) |
C35 | 0.0709 (16) | 0.0454 (12) | 0.0405 (12) | 0.0008 (11) | 0.0069 (12) | −0.0038 (10) |
C36 | 0.0838 (18) | 0.0417 (11) | 0.0450 (13) | −0.0029 (11) | 0.0075 (13) | 0.0001 (10) |
S10 | 0.0899 (5) | 0.1019 (6) | 0.0447 (4) | 0.0193 (4) | −0.0004 (4) | −0.0171 (4) |
S11 | 0.0696 (4) | 0.0508 (3) | 0.1102 (6) | 0.0055 (3) | 0.0370 (4) | 0.0210 (4) |
S12 | 0.0869 (5) | 0.0653 (4) | 0.0415 (3) | −0.0021 (3) | 0.0129 (3) | 0.0090 (3) |
C85 | 0.0443 (12) | 0.0466 (11) | 0.0421 (12) | 0.0053 (9) | 0.0117 (10) | 0.0011 (9) |
C86 | 0.0475 (13) | 0.0540 (12) | 0.0415 (12) | 0.0084 (10) | 0.0083 (10) | −0.0006 (10) |
C87 | 0.0473 (13) | 0.0680 (15) | 0.0431 (12) | 0.0147 (11) | 0.0104 (11) | 0.0086 (11) |
C88 | 0.0440 (12) | 0.0562 (13) | 0.0579 (14) | 0.0115 (10) | 0.0179 (11) | 0.0166 (11) |
C89 | 0.0434 (12) | 0.0468 (11) | 0.0540 (13) | 0.0073 (9) | 0.0178 (11) | 0.0047 (10) |
C90 | 0.0433 (12) | 0.0466 (11) | 0.0451 (12) | 0.0036 (9) | 0.0144 (10) | 0.0010 (9) |
C91 | 0.0644 (16) | 0.0628 (15) | 0.0512 (14) | 0.0118 (12) | 0.0042 (13) | −0.0071 (11) |
C92 | 0.0765 (19) | 0.092 (2) | 0.0452 (14) | 0.0206 (16) | 0.0110 (14) | 0.0117 (13) |
C93 | 0.0572 (16) | 0.0784 (18) | 0.0741 (18) | 0.0187 (13) | 0.0230 (14) | 0.0324 (15) |
C94 | 0.0568 (15) | 0.0504 (13) | 0.0756 (18) | 0.0011 (11) | 0.0247 (14) | 0.0027 (12) |
C95 | 0.0615 (15) | 0.0548 (13) | 0.0447 (12) | −0.0025 (11) | 0.0118 (11) | −0.0039 (10) |
C96 | 0.0662 (16) | 0.0499 (12) | 0.0498 (13) | −0.0014 (11) | 0.0129 (12) | 0.0044 (10) |
N13 | 0.128 (2) | 0.0527 (13) | 0.090 (2) | 0.0060 (14) | 0.0113 (18) | −0.0093 (13) |
N14 | 0.117 (2) | 0.106 (2) | 0.0738 (18) | 0.0246 (18) | 0.0201 (17) | 0.0331 (16) |
N15 | 0.103 (2) | 0.0782 (16) | 0.0676 (16) | 0.0159 (14) | 0.0169 (15) | 0.0172 (13) |
N16 | 0.0773 (16) | 0.0559 (12) | 0.0716 (15) | −0.0093 (11) | 0.0048 (13) | 0.0017 (11) |
C37 | 0.0772 (18) | 0.0440 (13) | 0.0659 (17) | 0.0103 (12) | 0.0129 (14) | 0.0057 (12) |
C38 | 0.0542 (14) | 0.0507 (12) | 0.0544 (14) | 0.0094 (10) | 0.0106 (12) | 0.0050 (10) |
C39 | 0.0689 (17) | 0.0607 (15) | 0.0662 (17) | 0.0121 (13) | 0.0142 (14) | 0.0124 (13) |
C40 | 0.0421 (12) | 0.0489 (12) | 0.0515 (13) | 0.0074 (9) | 0.0090 (10) | 0.0016 (10) |
C41 | 0.0503 (13) | 0.0503 (12) | 0.0462 (12) | 0.0052 (10) | 0.0030 (11) | −0.0012 (10) |
C42 | 0.0482 (13) | 0.0531 (13) | 0.0471 (13) | 0.0059 (10) | 0.0023 (11) | 0.0055 (10) |
C43 | 0.0395 (11) | 0.0485 (12) | 0.0516 (13) | 0.0066 (9) | 0.0078 (10) | 0.0018 (10) |
C44 | 0.0488 (13) | 0.0538 (13) | 0.0495 (13) | 0.0038 (10) | 0.0052 (11) | −0.0030 (10) |
C45 | 0.0519 (14) | 0.0559 (13) | 0.0449 (12) | 0.0062 (10) | 0.0059 (11) | 0.0038 (10) |
C46 | 0.0441 (12) | 0.0494 (12) | 0.0557 (14) | 0.0064 (10) | 0.0088 (11) | 0.0044 (10) |
C47 | 0.0600 (15) | 0.0503 (13) | 0.0629 (16) | 0.0077 (11) | 0.0089 (13) | 0.0074 (12) |
C48 | 0.0516 (14) | 0.0481 (12) | 0.0601 (15) | 0.0001 (10) | 0.0089 (12) | 0.0094 (11) |
Geometric parameters (Å, º) top
S1—C55 | 1.699 (3) | S7—C80 | 1.699 (2) |
S1—C56 | 1.705 (3) | S7—C79 | 1.703 (3) |
S2—C57 | 1.694 (3) | S8—C81 | 1.696 (2) |
S2—C58 | 1.699 (3) | S8—C82 | 1.700 (3) |
S3—C60 | 1.695 (2) | S9—C83 | 1.697 (3) |
S3—C59 | 1.704 (2) | S9—C84 | 1.700 (3) |
C49—C55 | 1.367 (3) | C73—C79 | 1.365 (3) |
C49—C50 | 1.432 (3) | C73—C74 | 1.438 (3) |
C49—C54 | 1.457 (3) | C73—C78 | 1.460 (3) |
C50—C56 | 1.361 (3) | C74—C80 | 1.372 (3) |
C50—C51 | 1.461 (3) | C74—C75 | 1.458 (3) |
C51—C57 | 1.369 (3) | C75—C81 | 1.367 (3) |
C51—C52 | 1.437 (3) | C75—C76 | 1.436 (3) |
C52—C58 | 1.369 (3) | C76—C82 | 1.364 (3) |
C52—C53 | 1.456 (3) | C76—C77 | 1.454 (3) |
C53—C59 | 1.362 (3) | C77—C83 | 1.365 (3) |
C53—C54 | 1.438 (3) | C77—C78 | 1.439 (3) |
C54—C60 | 1.367 (3) | C78—C84 | 1.365 (3) |
C55—H55 | 0.9300 | C79—H79 | 0.9300 |
C56—H56 | 0.9300 | C80—H80 | 0.9300 |
C57—H57 | 0.9300 | C81—H81 | 0.9300 |
C58—H58 | 0.9300 | C82—H82 | 0.9300 |
C59—H59 | 0.9300 | C83—H83 | 0.9300 |
C60—H60 | 0.9300 | C84—H84 | 0.9300 |
N1—C1 | 1.133 (3) | N9—C25 | 1.138 (3) |
N2—C3 | 1.135 (3) | N10—C27 | 1.144 (3) |
N3—C12 | 1.134 (3) | N11—C35 | 1.144 (3) |
N4—C11 | 1.145 (3) | N12—C36 | 1.138 (3) |
C1—C2 | 1.431 (3) | C25—C26 | 1.431 (3) |
C2—C4 | 1.374 (3) | C26—C28 | 1.372 (3) |
C2—C3 | 1.437 (4) | C26—C27 | 1.436 (3) |
C4—C9 | 1.435 (3) | C28—C29 | 1.439 (3) |
C4—C5 | 1.444 (3) | C28—C33 | 1.441 (3) |
C5—C6 | 1.337 (3) | C29—C30 | 1.346 (3) |
C5—H5 | 0.9300 | C29—H29 | 0.9300 |
C6—C7 | 1.444 (3) | C30—C31 | 1.441 (3) |
C6—H6 | 0.9300 | C30—H30 | 0.9300 |
C7—C10 | 1.375 (3) | C31—C34 | 1.373 (3) |
C7—C8 | 1.440 (3) | C31—C32 | 1.441 (3) |
C8—C9 | 1.339 (3) | C32—C33 | 1.341 (3) |
C8—H8 | 0.9300 | C32—H32 | 0.9300 |
C9—H9 | 0.9300 | C33—H33 | 0.9300 |
C10—C11 | 1.424 (4) | C34—C35 | 1.422 (3) |
C10—C12 | 1.431 (3) | C34—C36 | 1.427 (3) |
S4—C67 | 1.697 (2) | S10—C91 | 1.693 (3) |
S4—C68 | 1.703 (3) | S10—C92 | 1.699 (3) |
S5—C70 | 1.698 (3) | S11—C93 | 1.691 (3) |
S5—C69 | 1.702 (3) | S11—C94 | 1.696 (3) |
S6—C72 | 1.699 (2) | S12—C96 | 1.698 (3) |
S6—C71 | 1.700 (3) | S12—C95 | 1.699 (2) |
C61—C72 | 1.368 (3) | C85—C96 | 1.370 (3) |
C61—C66 | 1.436 (3) | C85—C90 | 1.435 (3) |
C61—C62 | 1.454 (3) | C85—C86 | 1.450 (3) |
C62—C67 | 1.372 (3) | C86—C91 | 1.369 (3) |
C62—C63 | 1.436 (3) | C86—C87 | 1.442 (3) |
C63—C68 | 1.369 (3) | C87—C92 | 1.367 (4) |
C63—C64 | 1.466 (3) | C87—C88 | 1.457 (4) |
C64—C69 | 1.371 (3) | C88—C93 | 1.381 (3) |
C64—C65 | 1.429 (3) | C88—C89 | 1.429 (3) |
C65—C70 | 1.370 (3) | C89—C94 | 1.369 (3) |
C65—C66 | 1.458 (3) | C89—C90 | 1.463 (3) |
C66—C71 | 1.363 (3) | C90—C95 | 1.359 (3) |
C67—H67 | 0.9300 | C91—H91 | 0.9300 |
C68—H68 | 0.9300 | C92—H92 | 0.9300 |
C69—H69 | 0.9300 | C93—H93 | 0.9300 |
C70—H70 | 0.9300 | C94—H94 | 0.9300 |
C71—H71 | 0.9300 | C95—H95 | 0.9300 |
C72—H72 | 0.9300 | C96—H96 | 0.9300 |
N5—C13 | 1.148 (4) | N13—C37 | 1.141 (4) |
N6—C15 | 1.132 (4) | N14—C39 | 1.139 (4) |
N7—C23 | 1.139 (3) | N15—C47 | 1.144 (3) |
N8—C24 | 1.138 (4) | N16—C48 | 1.140 (3) |
C13—C14 | 1.436 (4) | C37—C38 | 1.430 (4) |
C14—C16 | 1.374 (3) | C38—C40 | 1.373 (3) |
C14—C15 | 1.422 (4) | C38—C39 | 1.430 (4) |
C16—C21 | 1.433 (4) | C40—C41 | 1.439 (3) |
C16—C17 | 1.444 (3) | C40—C45 | 1.440 (3) |
C17—C18 | 1.338 (3) | C41—C42 | 1.342 (3) |
C17—H17 | 0.9300 | C41—H41 | 0.9300 |
C18—C19 | 1.440 (3) | C42—C43 | 1.437 (3) |
C18—H18 | 0.9300 | C42—H42 | 0.9300 |
C19—C22 | 1.369 (3) | C43—C46 | 1.370 (3) |
C19—C20 | 1.445 (3) | C43—C44 | 1.445 (3) |
C20—C21 | 1.340 (3) | C44—C45 | 1.338 (3) |
C20—H20 | 0.9300 | C44—H44 | 0.9300 |
C21—H21 | 0.9300 | C45—H45 | 0.9300 |
C22—C24 | 1.429 (3) | C46—C48 | 1.429 (4) |
C22—C23 | 1.436 (3) | C46—C47 | 1.430 (3) |
| | | |
C55—S1—C56 | 92.23 (12) | C80—S7—C79 | 92.19 (11) |
C57—S2—C58 | 92.80 (12) | C81—S8—C82 | 92.62 (12) |
C60—S3—C59 | 92.48 (11) | C83—S9—C84 | 92.19 (12) |
C55—C49—C50 | 112.2 (2) | C79—C73—C74 | 111.7 (2) |
C55—C49—C54 | 127.5 (2) | C79—C73—C78 | 128.3 (2) |
C50—C49—C54 | 120.31 (19) | C74—C73—C78 | 119.96 (19) |
C56—C50—C49 | 111.8 (2) | C80—C74—C73 | 111.75 (19) |
C56—C50—C51 | 128.5 (2) | C80—C74—C75 | 128.4 (2) |
C49—C50—C51 | 119.69 (19) | C73—C74—C75 | 119.85 (19) |
C57—C51—C52 | 111.4 (2) | C81—C75—C76 | 112.0 (2) |
C57—C51—C50 | 128.6 (2) | C81—C75—C74 | 128.0 (2) |
C52—C51—C50 | 119.96 (19) | C76—C75—C74 | 120.02 (19) |
C58—C52—C51 | 112.3 (2) | C82—C76—C75 | 111.9 (2) |
C58—C52—C53 | 127.4 (2) | C82—C76—C77 | 127.9 (2) |
C51—C52—C53 | 120.28 (19) | C75—C76—C77 | 120.19 (19) |
C59—C53—C54 | 112.3 (2) | C83—C77—C78 | 111.7 (2) |
C59—C53—C52 | 128.1 (2) | C83—C77—C76 | 128.5 (2) |
C54—C53—C52 | 119.60 (19) | C78—C77—C76 | 119.86 (19) |
C60—C54—C53 | 111.4 (2) | C84—C78—C77 | 111.7 (2) |
C60—C54—C49 | 128.5 (2) | C84—C78—C73 | 128.3 (2) |
C53—C54—C49 | 120.10 (19) | C77—C78—C73 | 119.98 (19) |
C49—C55—S1 | 111.75 (19) | C73—C79—S7 | 112.29 (18) |
C49—C55—H55 | 124.1 | C73—C79—H79 | 123.9 |
S1—C55—H55 | 124.1 | S7—C79—H79 | 123.9 |
C50—C56—S1 | 112.0 (2) | C74—C80—S7 | 112.05 (18) |
C50—C56—H56 | 124.0 | C74—C80—H80 | 124.0 |
S1—C56—H56 | 124.0 | S7—C80—H80 | 124.0 |
C51—C57—S2 | 112.05 (19) | C75—C81—S8 | 111.75 (18) |
C51—C57—H57 | 124.0 | C75—C81—H81 | 124.1 |
S2—C57—H57 | 124.0 | S8—C81—H81 | 124.1 |
C52—C58—S2 | 111.41 (19) | C76—C82—S8 | 111.78 (18) |
C52—C58—H58 | 124.3 | C76—C82—H82 | 124.1 |
S2—C58—H58 | 124.3 | S8—C82—H82 | 124.1 |
C53—C59—S3 | 111.61 (18) | C77—C83—S9 | 112.30 (19) |
C53—C59—H59 | 124.2 | C77—C83—H83 | 123.9 |
S3—C59—H59 | 124.2 | S9—C83—H83 | 123.9 |
C54—C60—S3 | 112.15 (18) | C78—C84—S9 | 112.16 (19) |
C54—C60—H60 | 123.9 | C78—C84—H84 | 123.9 |
S3—C60—H60 | 123.9 | S9—C84—H84 | 123.9 |
N1—C1—C2 | 178.4 (3) | N9—C25—C26 | 179.7 (3) |
C4—C2—C1 | 122.5 (2) | C28—C26—C25 | 122.0 (2) |
C4—C2—C3 | 121.9 (2) | C28—C26—C27 | 122.3 (2) |
C1—C2—C3 | 115.6 (2) | C25—C26—C27 | 115.8 (2) |
N2—C3—C2 | 179.9 (4) | N10—C27—C26 | 179.1 (3) |
C2—C4—C9 | 120.6 (2) | C26—C28—C29 | 121.4 (2) |
C2—C4—C5 | 121.6 (2) | C26—C28—C33 | 120.6 (2) |
C9—C4—C5 | 117.8 (2) | C29—C28—C33 | 117.96 (19) |
C6—C5—C4 | 121.0 (2) | C30—C29—C28 | 120.9 (2) |
C6—C5—H5 | 119.5 | C30—C29—H29 | 119.6 |
C4—C5—H5 | 119.5 | C28—C29—H29 | 119.6 |
C5—C6—C7 | 121.1 (2) | C29—C30—C31 | 121.1 (2) |
C5—C6—H6 | 119.4 | C29—C30—H30 | 119.5 |
C7—C6—H6 | 119.4 | C31—C30—H30 | 119.5 |
C10—C7—C8 | 120.6 (2) | C34—C31—C30 | 120.8 (2) |
C10—C7—C6 | 121.6 (2) | C34—C31—C32 | 121.2 (2) |
C8—C7—C6 | 117.8 (2) | C30—C31—C32 | 118.00 (19) |
C9—C8—C7 | 120.9 (2) | C33—C32—C31 | 120.8 (2) |
C9—C8—H8 | 119.5 | C33—C32—H32 | 119.6 |
C7—C8—H8 | 119.5 | C31—C32—H32 | 119.6 |
C8—C9—C4 | 121.4 (2) | C32—C33—C28 | 121.2 (2) |
C8—C9—H9 | 119.3 | C32—C33—H33 | 119.4 |
C4—C9—H9 | 119.3 | C28—C33—H33 | 119.4 |
C7—C10—C11 | 123.4 (2) | C31—C34—C35 | 123.5 (2) |
C7—C10—C12 | 121.5 (2) | C31—C34—C36 | 122.4 (2) |
C11—C10—C12 | 115.0 (2) | C35—C34—C36 | 114.1 (2) |
N4—C11—C10 | 177.3 (3) | N11—C35—C34 | 176.8 (3) |
N3—C12—C10 | 178.3 (3) | N12—C36—C34 | 177.0 (3) |
C67—S4—C68 | 92.47 (12) | C91—S10—C92 | 92.38 (13) |
C70—S5—C69 | 92.71 (12) | C93—S11—C94 | 92.66 (13) |
C72—S6—C71 | 92.39 (12) | C96—S12—C95 | 92.07 (12) |
C72—C61—C66 | 111.6 (2) | C96—C85—C90 | 111.6 (2) |
C72—C61—C62 | 128.1 (2) | C96—C85—C86 | 127.8 (2) |
C66—C61—C62 | 120.26 (19) | C90—C85—C86 | 120.58 (19) |
C67—C62—C63 | 111.8 (2) | C91—C86—C87 | 112.0 (2) |
C67—C62—C61 | 127.9 (2) | C91—C86—C85 | 128.3 (2) |
C63—C62—C61 | 120.31 (19) | C87—C86—C85 | 119.7 (2) |
C68—C63—C62 | 111.9 (2) | C92—C87—C86 | 111.1 (2) |
C68—C63—C64 | 128.8 (2) | C92—C87—C88 | 129.1 (2) |
C62—C63—C64 | 119.4 (2) | C86—C87—C88 | 119.7 (2) |
C69—C64—C65 | 112.1 (2) | C93—C88—C89 | 111.0 (2) |
C69—C64—C63 | 127.8 (2) | C93—C88—C87 | 128.6 (3) |
C65—C64—C63 | 120.03 (19) | C89—C88—C87 | 120.5 (2) |
C70—C65—C64 | 112.1 (2) | C94—C89—C88 | 112.6 (2) |
C70—C65—C66 | 127.4 (2) | C94—C89—C90 | 127.6 (2) |
C64—C65—C66 | 120.51 (19) | C88—C89—C90 | 119.8 (2) |
C71—C66—C61 | 112.1 (2) | C95—C90—C85 | 111.9 (2) |
C71—C66—C65 | 128.4 (2) | C95—C90—C89 | 128.4 (2) |
C61—C66—C65 | 119.4 (2) | C85—C90—C89 | 119.7 (2) |
C62—C67—S4 | 111.98 (18) | C86—C91—S10 | 112.0 (2) |
C62—C67—H67 | 124.0 | C86—C91—H91 | 124.0 |
S4—C67—H67 | 124.0 | S10—C91—H91 | 124.0 |
C63—C68—S4 | 111.88 (18) | C87—C92—S10 | 112.5 (2) |
C63—C68—H68 | 124.1 | C87—C92—H92 | 123.8 |
S4—C68—H68 | 124.1 | S10—C92—H92 | 123.8 |
C64—C69—S5 | 111.4 (2) | C88—C93—S11 | 112.2 (2) |
C64—C69—H69 | 124.3 | C88—C93—H93 | 123.9 |
S5—C69—H69 | 124.3 | S11—C93—H93 | 123.9 |
C65—C70—S5 | 111.6 (2) | C89—C94—S11 | 111.6 (2) |
C65—C70—H70 | 124.2 | C89—C94—H94 | 124.2 |
S5—C70—H70 | 124.2 | S11—C94—H94 | 124.2 |
C66—C71—S6 | 111.86 (18) | C90—C95—S12 | 112.35 (18) |
C66—C71—H71 | 124.1 | C90—C95—H95 | 123.8 |
S6—C71—H71 | 124.1 | S12—C95—H95 | 123.8 |
C61—C72—S6 | 112.00 (17) | C85—C96—S12 | 112.11 (18) |
C61—C72—H72 | 124.0 | C85—C96—H96 | 123.9 |
S6—C72—H72 | 124.0 | S12—C96—H96 | 123.9 |
N5—C13—C14 | 179.3 (4) | N13—C37—C38 | 179.3 (3) |
C16—C14—C15 | 122.4 (3) | C40—C38—C39 | 122.4 (2) |
C16—C14—C13 | 121.8 (3) | C40—C38—C37 | 122.3 (2) |
C15—C14—C13 | 115.8 (3) | C39—C38—C37 | 115.3 (2) |
N6—C15—C14 | 179.1 (4) | N14—C39—C38 | 179.5 (4) |
C14—C16—C21 | 121.7 (2) | C38—C40—C41 | 120.9 (2) |
C14—C16—C17 | 120.5 (2) | C38—C40—C45 | 121.2 (2) |
C21—C16—C17 | 117.8 (2) | C41—C40—C45 | 117.9 (2) |
C18—C17—C16 | 120.9 (2) | C42—C41—C40 | 121.0 (2) |
C18—C17—H17 | 119.6 | C42—C41—H41 | 119.5 |
C16—C17—H17 | 119.6 | C40—C41—H41 | 119.5 |
C17—C18—C19 | 121.3 (2) | C41—C42—C43 | 121.1 (2) |
C17—C18—H18 | 119.4 | C41—C42—H42 | 119.5 |
C19—C18—H18 | 119.4 | C43—C42—H42 | 119.5 |
C22—C19—C18 | 121.0 (2) | C46—C43—C42 | 121.4 (2) |
C22—C19—C20 | 121.1 (2) | C46—C43—C44 | 120.7 (2) |
C18—C19—C20 | 117.9 (2) | C42—C43—C44 | 117.9 (2) |
C21—C20—C19 | 120.5 (2) | C45—C44—C43 | 120.9 (2) |
C21—C20—H20 | 119.7 | C45—C44—H44 | 119.6 |
C19—C20—H20 | 119.7 | C43—C44—H44 | 119.6 |
C20—C21—C16 | 121.6 (2) | C44—C45—C40 | 121.2 (2) |
C20—C21—H21 | 119.2 | C44—C45—H45 | 119.4 |
C16—C21—H21 | 119.2 | C40—C45—H45 | 119.4 |
C19—C22—C24 | 122.4 (2) | C43—C46—C48 | 122.4 (2) |
C19—C22—C23 | 121.9 (2) | C43—C46—C47 | 121.7 (2) |
C24—C22—C23 | 115.7 (2) | C48—C46—C47 | 115.9 (2) |
N7—C23—C22 | 179.0 (3) | N15—C47—C46 | 178.5 (3) |
N8—C24—C22 | 178.5 (4) | N16—C48—C46 | 178.8 (3) |
| | | |
C55—C49—C50—C56 | 0.0 (3) | C79—C73—C74—C80 | 1.3 (3) |
C54—C49—C50—C56 | −179.3 (2) | C78—C73—C74—C80 | −178.7 (2) |
C55—C49—C50—C51 | −178.1 (2) | C79—C73—C74—C75 | −177.1 (2) |
C54—C49—C50—C51 | 2.6 (3) | C78—C73—C74—C75 | 2.9 (3) |
C56—C50—C51—C57 | −0.5 (4) | C80—C74—C75—C81 | −0.5 (4) |
C49—C50—C51—C57 | 177.2 (2) | C73—C74—C75—C81 | 177.6 (2) |
C56—C50—C51—C52 | −179.8 (2) | C80—C74—C75—C76 | −177.6 (2) |
C49—C50—C51—C52 | −2.1 (3) | C73—C74—C75—C76 | 0.5 (3) |
C57—C51—C52—C58 | −0.5 (3) | C81—C75—C76—C82 | −0.3 (3) |
C50—C51—C52—C58 | 178.9 (2) | C74—C75—C76—C82 | 177.3 (2) |
C57—C51—C52—C53 | −179.4 (2) | C81—C75—C76—C77 | 179.2 (2) |
C50—C51—C52—C53 | 0.1 (3) | C74—C75—C76—C77 | −3.2 (3) |
C58—C52—C53—C59 | 1.3 (4) | C82—C76—C77—C83 | 2.7 (4) |
C51—C52—C53—C59 | 180.0 (2) | C75—C76—C77—C83 | −176.7 (2) |
C58—C52—C53—C54 | −177.1 (2) | C82—C76—C77—C78 | −178.0 (2) |
C51—C52—C53—C54 | 1.5 (3) | C75—C76—C77—C78 | 2.6 (3) |
C59—C53—C54—C60 | −0.6 (3) | C83—C77—C78—C84 | 0.2 (3) |
C52—C53—C54—C60 | 178.1 (2) | C76—C77—C78—C84 | −179.1 (2) |
C59—C53—C54—C49 | −179.7 (2) | C83—C77—C78—C73 | −179.9 (2) |
C52—C53—C54—C49 | −1.0 (3) | C76—C77—C78—C73 | 0.7 (3) |
C55—C49—C54—C60 | 0.8 (4) | C79—C73—C78—C84 | −3.7 (4) |
C50—C49—C54—C60 | −180.0 (2) | C74—C73—C78—C84 | 176.4 (2) |
C55—C49—C54—C53 | 179.7 (2) | C79—C73—C78—C77 | 176.5 (2) |
C50—C49—C54—C53 | −1.1 (3) | C74—C73—C78—C77 | −3.5 (3) |
C50—C49—C55—S1 | −0.1 (3) | C74—C73—C79—S7 | −1.0 (3) |
C54—C49—C55—S1 | 179.20 (18) | C78—C73—C79—S7 | 179.09 (18) |
C56—S1—C55—C49 | 0.1 (2) | C80—S7—C79—C73 | 0.31 (19) |
C49—C50—C56—S1 | 0.0 (3) | C73—C74—C80—S7 | −1.1 (2) |
C51—C50—C56—S1 | 177.9 (2) | C75—C74—C80—S7 | 177.14 (18) |
C55—S1—C56—C50 | −0.1 (2) | C79—S7—C80—C74 | 0.47 (19) |
C52—C51—C57—S2 | 0.2 (3) | C76—C75—C81—S8 | 0.4 (3) |
C50—C51—C57—S2 | −179.2 (2) | C74—C75—C81—S8 | −176.93 (19) |
C58—S2—C57—C51 | 0.2 (2) | C82—S8—C81—C75 | −0.4 (2) |
C51—C52—C58—S2 | 0.7 (3) | C75—C76—C82—S8 | 0.0 (3) |
C53—C52—C58—S2 | 179.40 (19) | C77—C76—C82—S8 | −179.44 (19) |
C57—S2—C58—C52 | −0.5 (2) | C81—S8—C82—C76 | 0.2 (2) |
C54—C53—C59—S3 | 0.2 (3) | C78—C77—C83—S9 | −0.3 (3) |
C52—C53—C59—S3 | −178.40 (19) | C76—C77—C83—S9 | 178.99 (19) |
C60—S3—C59—C53 | 0.2 (2) | C84—S9—C83—C77 | 0.2 (2) |
C53—C54—C60—S3 | 0.8 (3) | C77—C78—C84—S9 | 0.0 (3) |
C49—C54—C60—S3 | 179.78 (18) | C73—C78—C84—S9 | −179.92 (19) |
C59—S3—C60—C54 | −0.6 (2) | C83—S9—C84—C78 | −0.1 (2) |
C1—C2—C4—C9 | −176.4 (2) | C25—C26—C28—C29 | −179.1 (2) |
C3—C2—C4—C9 | 2.3 (4) | C27—C26—C28—C29 | 0.2 (3) |
C1—C2—C4—C5 | 2.8 (4) | C25—C26—C28—C33 | 0.6 (3) |
C3—C2—C4—C5 | −178.5 (2) | C27—C26—C28—C33 | 179.8 (2) |
C2—C4—C5—C6 | 179.7 (2) | C26—C28—C29—C30 | −179.9 (2) |
C9—C4—C5—C6 | −1.1 (3) | C33—C28—C29—C30 | 0.5 (3) |
C4—C5—C6—C7 | 1.1 (3) | C28—C29—C30—C31 | 0.2 (3) |
C5—C6—C7—C10 | 179.2 (2) | C29—C30—C31—C34 | 179.1 (2) |
C5—C6—C7—C8 | −0.6 (3) | C29—C30—C31—C32 | −1.0 (3) |
C10—C7—C8—C9 | −179.8 (2) | C34—C31—C32—C33 | −179.0 (2) |
C6—C7—C8—C9 | 0.0 (3) | C30—C31—C32—C33 | 1.1 (3) |
C7—C8—C9—C4 | 0.0 (3) | C31—C32—C33—C28 | −0.3 (4) |
C2—C4—C9—C8 | 179.8 (2) | C26—C28—C33—C32 | 179.9 (2) |
C5—C4—C9—C8 | 0.5 (3) | C29—C28—C33—C32 | −0.5 (3) |
C8—C7—C10—C11 | 179.9 (2) | C30—C31—C34—C35 | 0.7 (4) |
C6—C7—C10—C11 | 0.0 (3) | C32—C31—C34—C35 | −179.2 (2) |
C8—C7—C10—C12 | 0.5 (3) | C30—C31—C34—C36 | 179.9 (2) |
C6—C7—C10—C12 | −179.3 (2) | C32—C31—C34—C36 | 0.0 (4) |
C72—C61—C62—C67 | −0.5 (4) | C96—C85—C86—C91 | 0.3 (4) |
C66—C61—C62—C67 | 179.2 (2) | C90—C85—C86—C91 | −177.3 (2) |
C72—C61—C62—C63 | 178.5 (2) | C96—C85—C86—C87 | 179.2 (2) |
C66—C61—C62—C63 | −1.8 (3) | C90—C85—C86—C87 | 1.6 (3) |
C67—C62—C63—C68 | 0.9 (3) | C91—C86—C87—C92 | −0.7 (3) |
C61—C62—C63—C68 | −178.3 (2) | C85—C86—C87—C92 | −179.8 (2) |
C67—C62—C63—C64 | −177.5 (2) | C91—C86—C87—C88 | 177.7 (2) |
C61—C62—C63—C64 | 3.3 (3) | C85—C86—C87—C88 | −1.4 (3) |
C68—C63—C64—C69 | −1.2 (4) | C92—C87—C88—C93 | −0.3 (4) |
C62—C63—C64—C69 | 176.9 (2) | C86—C87—C88—C93 | −178.4 (2) |
C68—C63—C64—C65 | −180.0 (2) | C92—C87—C88—C89 | 178.0 (2) |
C62—C63—C64—C65 | −1.9 (3) | C86—C87—C88—C89 | 0.0 (3) |
C69—C64—C65—C70 | −0.5 (3) | C93—C88—C89—C94 | 0.4 (3) |
C63—C64—C65—C70 | 178.43 (19) | C87—C88—C89—C94 | −178.2 (2) |
C69—C64—C65—C66 | −180.0 (2) | C93—C88—C89—C90 | 179.8 (2) |
C63—C64—C65—C66 | −1.0 (3) | C87—C88—C89—C90 | 1.2 (3) |
C72—C61—C66—C71 | 0.3 (3) | C96—C85—C90—C95 | −0.1 (3) |
C62—C61—C66—C71 | −179.4 (2) | C86—C85—C90—C95 | 177.8 (2) |
C72—C61—C66—C65 | 178.6 (2) | C96—C85—C90—C89 | −178.4 (2) |
C62—C61—C66—C65 | −1.1 (3) | C86—C85—C90—C89 | −0.4 (3) |
C70—C65—C66—C71 | 1.1 (4) | C94—C89—C90—C95 | 0.4 (4) |
C64—C65—C66—C71 | −179.5 (2) | C88—C89—C90—C95 | −178.9 (2) |
C70—C65—C66—C61 | −176.8 (2) | C94—C89—C90—C85 | 178.4 (2) |
C64—C65—C66—C61 | 2.6 (3) | C88—C89—C90—C85 | −0.9 (3) |
C63—C62—C67—S4 | −0.5 (3) | C87—C86—C91—S10 | 0.5 (3) |
C61—C62—C67—S4 | 178.62 (18) | C85—C86—C91—S10 | 179.49 (19) |
C68—S4—C67—C62 | 0.0 (2) | C92—S10—C91—C86 | −0.2 (2) |
C62—C63—C68—S4 | −0.9 (3) | C86—C87—C92—S10 | 0.6 (3) |
C64—C63—C68—S4 | 177.30 (18) | C88—C87—C92—S10 | −177.6 (2) |
C67—S4—C68—C63 | 0.5 (2) | C91—S10—C92—C87 | −0.2 (2) |
C65—C64—C69—S5 | 0.3 (2) | C89—C88—C93—S11 | −0.5 (3) |
C63—C64—C69—S5 | −178.57 (18) | C87—C88—C93—S11 | 178.00 (19) |
C70—S5—C69—C64 | 0.00 (19) | C94—S11—C93—C88 | 0.4 (2) |
C64—C65—C70—S5 | 0.5 (2) | C88—C89—C94—S11 | −0.1 (3) |
C66—C65—C70—S5 | 179.94 (18) | C90—C89—C94—S11 | −179.47 (18) |
C69—S5—C70—C65 | −0.31 (19) | C93—S11—C94—C89 | −0.14 (19) |
C61—C66—C71—S6 | 0.0 (3) | C85—C90—C95—S12 | −0.1 (3) |
C65—C66—C71—S6 | −178.00 (18) | C89—C90—C95—S12 | 177.99 (18) |
C72—S6—C71—C66 | −0.3 (2) | C96—S12—C95—C90 | 0.3 (2) |
C66—C61—C72—S6 | −0.5 (3) | C90—C85—C96—S12 | 0.3 (3) |
C62—C61—C72—S6 | 179.15 (18) | C86—C85—C96—S12 | −177.48 (18) |
C71—S6—C72—C61 | 0.5 (2) | C95—S12—C96—C85 | −0.3 (2) |
C15—C14—C16—C21 | −177.8 (3) | C39—C38—C40—C41 | 178.7 (2) |
C13—C14—C16—C21 | 1.8 (4) | C37—C38—C40—C41 | −0.3 (4) |
C15—C14—C16—C17 | 1.5 (4) | C39—C38—C40—C45 | −1.3 (4) |
C13—C14—C16—C17 | −178.9 (3) | C37—C38—C40—C45 | 179.7 (2) |
C14—C16—C17—C18 | −178.0 (2) | C38—C40—C41—C42 | 178.2 (2) |
C21—C16—C17—C18 | 1.3 (4) | C45—C40—C41—C42 | −1.8 (3) |
C16—C17—C18—C19 | 1.0 (4) | C40—C41—C42—C43 | 0.0 (3) |
C17—C18—C19—C22 | 177.3 (2) | C41—C42—C43—C46 | −178.1 (2) |
C17—C18—C19—C20 | −2.5 (3) | C41—C42—C43—C44 | 1.8 (3) |
C22—C19—C20—C21 | −178.1 (2) | C46—C43—C44—C45 | 178.0 (2) |
C18—C19—C20—C21 | 1.7 (3) | C42—C43—C44—C45 | −1.8 (3) |
C19—C20—C21—C16 | 0.6 (4) | C43—C44—C45—C40 | 0.0 (3) |
C14—C16—C21—C20 | 177.2 (2) | C38—C40—C45—C44 | −178.2 (2) |
C17—C16—C21—C20 | −2.1 (4) | C41—C40—C45—C44 | 1.8 (3) |
C18—C19—C22—C24 | −176.8 (2) | C42—C43—C46—C48 | −177.8 (2) |
C20—C19—C22—C24 | 3.0 (4) | C44—C43—C46—C48 | 2.3 (3) |
C18—C19—C22—C23 | 2.2 (3) | C42—C43—C46—C47 | 2.5 (3) |
C20—C19—C22—C23 | −178.0 (2) | C44—C43—C46—C47 | −177.3 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C57—H57···S8i | 0.93 | 2.87 | 3.803 (3) | 175 |
C58—H58···N6ii | 0.93 | 2.56 | 3.472 (4) | 166 |
C82—H82···N13i | 0.93 | 2.52 | 3.438 (3) | 171 |
C92—H92···N3iii | 0.93 | 2.52 | 3.367 (4) | 151 |
C96—H96···N12i | 0.93 | 2.49 | 3.419 (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·C7H8 | F(000) = 1072 |
Mr = 1059.08 | Dx = 1.634 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54178 Å |
a = 10.0139 (6) Å | Cell parameters from 9987 reflections |
b = 17.4327 (10) Å | θ = 3.6–74.5° |
c = 13.0286 (8) Å | µ = 2.05 mm−1 |
β = 108.816 (2)° | T = 150 K |
V = 2152.8 (2) Å3 | Plate, dark red |
Z = 2 | 0.33 × 0.30 × 0.03 mm |
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS diffractometer | 7520 independent reflections |
Radiation source: INCOATEC IµS micro–focus source | 7066 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.035 |
Detector resolution: 10.4167 pixels mm-1 | θmax = 74.5°, θmin = 3.6° |
ω scans | h = −12→12 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −20→21 |
Tmin = 0.76, Tmax = 0.94 | l = −15→16 |
16787 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H 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 = 1.04 | Δρmax = 0.33 e Å−3 |
7520 reflections | Δρmin = −0.26 e Å−3 |
1307 parameters | Extinction correction: SHELXL2018/1 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
3769 restraints | Extinction coefficient: 0.0009 (2) |
Primary atom site location: dual | Absolute structure: Refined as an inversion twin |
Secondary atom site location: difference Fourier map | Absolute 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.5825 (9) | 0.6221 (5) | 0.5098 (6) | 0.0540 (17) | 0.766 (3) |
C2 | 0.4772 (8) | 0.6029 (4) | 0.4111 (6) | 0.0492 (15) | 0.766 (3) |
C3 | 0.3890 (6) | 0.5410 (4) | 0.4041 (6) | 0.0497 (14) | 0.766 (3) |
C4 | 0.4054 (7) | 0.4963 (5) | 0.5022 (6) | 0.0463 (15) | 0.766 (3) |
C5 | 0.5083 (8) | 0.5143 (4) | 0.5987 (6) | 0.0467 (14) | 0.766 (3) |
C6 | 0.5993 (8) | 0.5784 (4) | 0.6035 (6) | 0.0505 (15) | 0.766 (3) |
C7 | 0.5334 (13) | 0.6162 (9) | 0.3226 (10) | 0.0520 (17) | 0.766 (3) |
C8 | 0.5013 (9) | 0.5674 (6) | 0.2342 (8) | 0.0450 (16) | 0.766 (3) |
C9 | 0.4092 (10) | 0.5025 (6) | 0.2293 (8) | 0.0478 (18) | 0.766 (3) |
C10 | 0.3548 (7) | 0.4894 (5) | 0.3134 (6) | 0.0460 (15) | 0.766 (3) |
C11 | 0.3487 (6) | 0.4131 (5) | 0.3522 (6) | 0.0486 (15) | 0.766 (3) |
C12 | 0.3816 (6) | 0.4160 (5) | 0.4710 (6) | 0.0501 (15) | 0.766 (3) |
C13 | 0.4594 (8) | 0.3582 (5) | 0.5346 (7) | 0.0533 (17) | 0.766 (3) |
C14 | 0.5665 (8) | 0.3800 (5) | 0.6359 (7) | 0.0504 (17) | 0.766 (3) |
C15 | 0.6857 (8) | 0.3265 (5) | 0.6504 (6) | 0.0489 (17) | 0.766 (3) |
C16 | 0.6506 (10) | 0.2751 (6) | 0.5593 (7) | 0.0551 (18) | 0.766 (3) |
C17 | 0.5081 (8) | 0.2966 (4) | 0.4854 (7) | 0.0569 (16) | 0.766 (3) |
C18 | 0.4778 (8) | 0.2935 (4) | 0.3755 (7) | 0.0606 (18) | 0.766 (3) |
C19 | 0.3969 (8) | 0.3520 (5) | 0.3078 (7) | 0.0561 (18) | 0.766 (3) |
C20 | 0.4537 (9) | 0.3654 (5) | 0.2185 (6) | 0.0556 (18) | 0.766 (3) |
C21 | 0.4630 (14) | 0.4399 (7) | 0.1817 (13) | 0.0547 (18) | 0.766 (3) |
C22 | 0.5858 (7) | 0.4666 (5) | 0.1567 (4) | 0.0470 (14) | 0.766 (3) |
C23 | 0.6968 (8) | 0.4171 (4) | 0.1704 (5) | 0.0535 (14) | 0.766 (3) |
C24 | 0.6885 (10) | 0.3388 (5) | 0.2091 (6) | 0.0540 (17) | 0.766 (3) |
C25 | 0.5759 (9) | 0.3132 (5) | 0.2332 (6) | 0.0572 (18) | 0.766 (3) |
C26 | 0.5918 (11) | 0.2674 (6) | 0.3299 (8) | 0.062 (2) | 0.766 (3) |
C27 | 0.7265 (12) | 0.2491 (8) | 0.3999 (8) | 0.063 (2) | 0.766 (3) |
C28 | 0.8479 (10) | 0.2748 (5) | 0.3730 (6) | 0.0593 (18) | 0.766 (3) |
C29 | 0.8294 (9) | 0.3174 (5) | 0.2797 (7) | 0.0598 (17) | 0.766 (3) |
C30 | 0.9217 (9) | 0.3824 (5) | 0.2855 (7) | 0.0560 (16) | 0.766 (3) |
C31 | 0.8404 (9) | 0.4437 (6) | 0.2172 (8) | 0.0526 (17) | 0.766 (3) |
C32 | 0.8646 (9) | 0.5175 (6) | 0.2486 (7) | 0.0553 (18) | 0.766 (3) |
C33 | 0.9718 (8) | 0.5404 (5) | 0.3497 (7) | 0.0563 (18) | 0.766 (3) |
C34 | 1.0504 (6) | 0.4800 (6) | 0.4123 (6) | 0.0533 (15) | 0.766 (3) |
C35 | 1.0241 (8) | 0.4006 (6) | 0.3809 (7) | 0.0526 (16) | 0.766 (3) |
C36 | 0.6798 (11) | 0.6448 (8) | 0.3674 (7) | 0.0512 (18) | 0.766 (3) |
C37 | 0.9523 (9) | 0.2934 (5) | 0.4729 (7) | 0.0568 (17) | 0.766 (3) |
C38 | 0.9006 (13) | 0.2814 (9) | 0.5634 (10) | 0.0510 (17) | 0.766 (3) |
C39 | 0.7525 (12) | 0.2525 (8) | 0.5171 (8) | 0.0564 (19) | 0.766 (3) |
C40 | 0.8212 (8) | 0.3525 (5) | 0.6940 (8) | 0.0434 (17) | 0.766 (3) |
C41 | 0.9324 (9) | 0.3312 (5) | 0.6520 (8) | 0.0445 (17) | 0.766 (3) |
C42 | 1.0434 (7) | 0.3564 (5) | 0.4805 (6) | 0.0541 (15) | 0.766 (3) |
C43 | 1.0772 (7) | 0.4077 (5) | 0.5717 (6) | 0.0488 (15) | 0.766 (3) |
C44 | 1.0824 (6) | 0.4834 (5) | 0.5312 (6) | 0.0506 (15) | 0.766 (3) |
C45 | 1.0348 (7) | 0.5456 (5) | 0.5775 (6) | 0.0543 (17) | 0.766 (3) |
C46 | 0.9526 (8) | 0.6051 (4) | 0.5090 (7) | 0.0583 (17) | 0.766 (3) |
C47 | 0.9752 (8) | 0.5329 (5) | 0.6657 (6) | 0.0519 (17) | 0.766 (3) |
C48 | 0.9687 (14) | 0.4597 (6) | 0.7037 (12) | 0.0494 (17) | 0.766 (3) |
C49 | 0.8437 (7) | 0.4315 (4) | 0.7269 (4) | 0.0432 (13) | 0.766 (3) |
C50 | 0.7336 (7) | 0.4816 (4) | 0.7135 (4) | 0.0469 (13) | 0.766 (3) |
C51 | 0.5910 (9) | 0.4562 (5) | 0.6667 (7) | 0.0474 (16) | 0.766 (3) |
C52 | 0.7417 (9) | 0.5587 (4) | 0.6758 (6) | 0.0468 (15) | 0.766 (3) |
C53 | 0.8558 (8) | 0.5851 (4) | 0.6505 (6) | 0.0514 (16) | 0.766 (3) |
C54 | 0.8382 (9) | 0.6303 (5) | 0.5554 (7) | 0.0556 (18) | 0.766 (3) |
C55 | 0.7050 (11) | 0.6483 (7) | 0.4845 (8) | 0.058 (2) | 0.766 (3) |
C56 | 0.7818 (10) | 0.6222 (6) | 0.3267 (7) | 0.0552 (18) | 0.766 (3) |
C57 | 0.7463 (9) | 0.5708 (5) | 0.2337 (6) | 0.0503 (17) | 0.766 (3) |
C58 | 0.9240 (8) | 0.6016 (5) | 0.3989 (7) | 0.0583 (17) | 0.766 (3) |
C59 | 1.0225 (10) | 0.3970 (5) | 0.6554 (8) | 0.0478 (18) | 0.766 (3) |
C60 | 0.6084 (8) | 0.5454 (5) | 0.1900 (7) | 0.0462 (17) | 0.766 (3) |
C1B | 0.7550 (19) | 0.4162 (11) | 0.7180 (14) | 0.041 (3) | 0.234 (3) |
C2B | 0.785 (3) | 0.3427 (15) | 0.686 (3) | 0.042 (3) | 0.234 (3) |
C3B | 0.901 (3) | 0.3227 (19) | 0.655 (3) | 0.046 (4) | 0.234 (3) |
C4B | 1.005 (4) | 0.3828 (16) | 0.664 (3) | 0.048 (4) | 0.234 (3) |
C5B | 0.978 (5) | 0.4557 (16) | 0.696 (4) | 0.049 (4) | 0.234 (3) |
C6B | 0.853 (2) | 0.4763 (12) | 0.7254 (15) | 0.044 (3) | 0.234 (3) |
C7B | 0.650 (3) | 0.3128 (15) | 0.622 (2) | 0.053 (3) | 0.234 (3) |
C8B | 0.638 (3) | 0.270 (2) | 0.530 (2) | 0.058 (4) | 0.234 (3) |
C9B | 0.759 (3) | 0.251 (3) | 0.499 (2) | 0.057 (4) | 0.234 (3) |
C10B | 0.889 (4) | 0.278 (3) | 0.560 (3) | 0.051 (4) | 0.234 (3) |
C11B | 0.990 (3) | 0.3087 (14) | 0.5117 (18) | 0.055 (3) | 0.234 (3) |
C12B | 1.057 (3) | 0.3757 (13) | 0.5728 (19) | 0.052 (3) | 0.234 (3) |
C13B | 1.089 (2) | 0.4383 (14) | 0.5221 (17) | 0.056 (3) | 0.234 (3) |
C14B | 1.067 (3) | 0.5142 (14) | 0.5608 (18) | 0.052 (3) | 0.234 (3) |
C15B | 1.017 (2) | 0.5608 (12) | 0.4604 (16) | 0.058 (3) | 0.234 (3) |
C16B | 1.004 (3) | 0.5138 (14) | 0.3669 (19) | 0.056 (3) | 0.234 (3) |
C17B | 1.049 (3) | 0.4354 (14) | 0.4067 (17) | 0.050 (3) | 0.234 (3) |
C18B | 0.986 (2) | 0.3714 (13) | 0.349 (2) | 0.055 (3) | 0.234 (3) |
C19B | 0.949 (2) | 0.3064 (12) | 0.3993 (17) | 0.059 (3) | 0.234 (3) |
C20B | 0.808 (2) | 0.2760 (16) | 0.338 (2) | 0.060 (3) | 0.234 (3) |
C21B | 0.706 (3) | 0.249 (3) | 0.381 (2) | 0.060 (4) | 0.234 (3) |
C22B | 0.560 (3) | 0.270 (2) | 0.342 (2) | 0.059 (4) | 0.234 (3) |
C23B | 0.525 (2) | 0.3118 (14) | 0.248 (2) | 0.056 (3) | 0.234 (3) |
C24B | 0.627 (2) | 0.3417 (14) | 0.198 (2) | 0.053 (3) | 0.234 (3) |
C25B | 0.763 (2) | 0.3257 (13) | 0.2389 (19) | 0.055 (3) | 0.234 (3) |
C26B | 0.864 (2) | 0.3857 (13) | 0.2431 (19) | 0.056 (3) | 0.234 (3) |
C27B | 0.826 (3) | 0.4643 (14) | 0.213 (3) | 0.052 (3) | 0.234 (3) |
C28B | 0.677 (2) | 0.4785 (11) | 0.1663 (15) | 0.046 (3) | 0.234 (3) |
C29B | 0.582 (2) | 0.4188 (12) | 0.1575 (15) | 0.047 (3) | 0.234 (3) |
C30B | 0.454 (5) | 0.4355 (17) | 0.185 (4) | 0.051 (4) | 0.234 (3) |
C31B | 0.422 (3) | 0.3711 (15) | 0.242 (2) | 0.053 (3) | 0.234 (3) |
C32B | 0.371 (3) | 0.3803 (14) | 0.3229 (18) | 0.050 (3) | 0.234 (3) |
C33B | 0.347 (2) | 0.4552 (14) | 0.3628 (16) | 0.051 (3) | 0.234 (3) |
C34B | 0.376 (3) | 0.5172 (13) | 0.3057 (19) | 0.050 (3) | 0.234 (3) |
C35B | 0.429 (4) | 0.5078 (17) | 0.216 (3) | 0.048 (4) | 0.234 (3) |
C36B | 0.535 (3) | 0.3675 (15) | 0.611 (2) | 0.051 (3) | 0.234 (3) |
C37B | 0.650 (3) | 0.5535 (15) | 0.196 (3) | 0.043 (3) | 0.234 (3) |
C38B | 0.778 (3) | 0.5856 (15) | 0.263 (2) | 0.054 (3) | 0.234 (3) |
C39B | 0.896 (3) | 0.5305 (15) | 0.275 (2) | 0.052 (3) | 0.234 (3) |
C40B | 0.917 (2) | 0.6165 (13) | 0.449 (2) | 0.059 (3) | 0.234 (3) |
C41B | 0.793 (3) | 0.631 (2) | 0.356 (2) | 0.059 (4) | 0.234 (3) |
C42B | 0.530 (3) | 0.5710 (19) | 0.225 (3) | 0.048 (4) | 0.234 (3) |
C43B | 0.543 (4) | 0.617 (3) | 0.320 (3) | 0.051 (4) | 0.234 (3) |
C44B | 0.444 (2) | 0.5848 (13) | 0.3676 (17) | 0.054 (3) | 0.234 (3) |
C45B | 0.482 (2) | 0.5887 (12) | 0.4826 (17) | 0.056 (3) | 0.234 (3) |
C46B | 0.450 (2) | 0.5222 (13) | 0.5355 (19) | 0.050 (3) | 0.234 (3) |
C47B | 0.625 (2) | 0.6197 (15) | 0.5438 (19) | 0.055 (3) | 0.234 (3) |
C48B | 0.727 (3) | 0.647 (3) | 0.503 (2) | 0.054 (4) | 0.234 (3) |
C49B | 0.875 (3) | 0.6243 (19) | 0.5425 (19) | 0.055 (4) | 0.234 (3) |
C50B | 0.911 (2) | 0.5809 (13) | 0.6355 (18) | 0.053 (3) | 0.234 (3) |
C51B | 1.014 (2) | 0.5217 (14) | 0.647 (2) | 0.051 (3) | 0.234 (3) |
C52B | 0.808 (2) | 0.5537 (12) | 0.6841 (18) | 0.047 (3) | 0.234 (3) |
C53B | 0.670 (2) | 0.5713 (13) | 0.6429 (18) | 0.051 (3) | 0.234 (3) |
C54B | 0.571 (2) | 0.5106 (12) | 0.6419 (18) | 0.049 (3) | 0.234 (3) |
C55B | 0.607 (3) | 0.4339 (13) | 0.673 (3) | 0.044 (3) | 0.234 (3) |
C56B | 0.429 (3) | 0.3823 (14) | 0.5176 (19) | 0.053 (3) | 0.234 (3) |
C57B | 0.416 (2) | 0.3363 (11) | 0.4237 (16) | 0.058 (3) | 0.234 (3) |
C58B | 0.385 (2) | 0.4588 (14) | 0.4783 (16) | 0.046 (3) | 0.234 (3) |
C59B | 0.669 (3) | 0.647 (3) | 0.384 (2) | 0.052 (4) | 0.234 (3) |
C60B | 0.521 (2) | 0.2805 (13) | 0.4354 (19) | 0.060 (3) | 0.234 (3) |
S1 | 0.97554 (9) | 0.45936 (7) | 0.99949 (7) | 0.0350 (2) | |
S2 | 0.37194 (12) | 0.62544 (6) | 0.86134 (11) | 0.0451 (3) | |
S3 | 0.40982 (11) | 0.25794 (6) | 0.88610 (10) | 0.0411 (3) | |
C61 | 0.7135 (4) | 0.4919 (2) | 0.9390 (3) | 0.0228 (7) | |
C62 | 0.5760 (4) | 0.5304 (2) | 0.9076 (3) | 0.0225 (7) | |
C63 | 0.4502 (4) | 0.4853 (2) | 0.8857 (3) | 0.0238 (7) | |
C64 | 0.4586 (4) | 0.4022 (2) | 0.8906 (3) | 0.0242 (7) | |
C65 | 0.5932 (4) | 0.3644 (2) | 0.9175 (3) | 0.0229 (7) | |
C66 | 0.7225 (3) | 0.4105 (2) | 0.9436 (2) | 0.0220 (7) | |
C67 | 0.8582 (4) | 0.3847 (2) | 0.9754 (3) | 0.0286 (8) | |
H67 | 0.894 (4) | 0.336 (3) | 0.990 (4) | 0.026 (11)* | |
C68 | 0.8437 (4) | 0.5261 (2) | 0.9675 (3) | 0.0296 (8) | |
H68 | 0.861 (5) | 0.582 (3) | 0.964 (4) | 0.035 (12)* | |
C69 | 0.5487 (4) | 0.6071 (2) | 0.8962 (4) | 0.0327 (8) | |
H69 | 0.612 (5) | 0.655 (3) | 0.908 (4) | 0.044 (14)* | |
C70 | 0.3325 (4) | 0.5305 (3) | 0.8607 (4) | 0.0364 (9) | |
H70 | 0.227 (6) | 0.521 (3) | 0.847 (5) | 0.054 (16)* | |
C71 | 0.3499 (4) | 0.3509 (2) | 0.8712 (4) | 0.0358 (9) | |
H71 | 0.250 (5) | 0.364 (3) | 0.852 (4) | 0.038 (13)* | |
C72 | 0.5815 (4) | 0.2864 (2) | 0.9172 (3) | 0.0315 (8) | |
H72 | 0.651 (5) | 0.249 (3) | 0.930 (4) | 0.041 (13)* | |
C73 | 0.0949 (4) | 0.6683 (2) | −0.0110 (4) | 0.0386 (10) | |
H73 | 0.178036 | 0.638756 | −0.000314 | 0.046* | |
C74 | 0.0235 (5) | 0.6937 (3) | −0.1125 (4) | 0.0437 (10) | |
H74 | 0.057290 | 0.681793 | −0.170883 | 0.052* | |
C75 | −0.0991 (5) | 0.7371 (3) | −0.1315 (4) | 0.0475 (11) | |
H75 | −0.149408 | 0.755155 | −0.202192 | 0.057* | |
C76 | −0.1461 (4) | 0.7533 (3) | −0.0441 (4) | 0.0417 (10) | |
H76 | −0.229647 | 0.782528 | −0.055457 | 0.050* | |
C77 | −0.0735 (4) | 0.7275 (2) | 0.0580 (4) | 0.0379 (9) | |
H77 | −0.107738 | 0.739470 | 0.116135 | 0.045* | |
C78 | 0.0505 (4) | 0.6840 (2) | 0.0789 (3) | 0.0326 (8) | |
C79 | 0.1281 (5) | 0.6549 (3) | 0.1891 (4) | 0.0423 (10) | |
H79A | 0.079385 | 0.671085 | 0.239693 | 0.064* | |
H79B | 0.224224 | 0.675564 | 0.212767 | 0.064* | |
H79C | 0.131922 | 0.598718 | 0.187519 | 0.064* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.071 (4) | 0.037 (3) | 0.047 (3) | 0.030 (3) | 0.010 (3) | −0.011 (3) |
C2 | 0.058 (3) | 0.043 (3) | 0.045 (3) | 0.033 (3) | 0.014 (3) | 0.004 (3) |
C3 | 0.030 (2) | 0.063 (3) | 0.058 (3) | 0.024 (2) | 0.017 (2) | 0.009 (3) |
C4 | 0.031 (3) | 0.062 (4) | 0.054 (3) | 0.008 (3) | 0.026 (2) | −0.005 (3) |
C5 | 0.046 (3) | 0.067 (3) | 0.039 (3) | 0.014 (3) | 0.029 (2) | −0.006 (3) |
C6 | 0.064 (3) | 0.051 (3) | 0.041 (3) | 0.017 (3) | 0.023 (3) | −0.019 (3) |
C7 | 0.066 (3) | 0.035 (3) | 0.051 (3) | 0.029 (3) | 0.013 (3) | 0.016 (3) |
C8 | 0.045 (3) | 0.050 (3) | 0.035 (3) | 0.015 (3) | 0.007 (2) | 0.022 (2) |
C9 | 0.031 (3) | 0.065 (4) | 0.037 (3) | 0.004 (3) | −0.005 (2) | 0.011 (3) |
C10 | 0.020 (2) | 0.060 (4) | 0.052 (3) | 0.006 (3) | 0.002 (2) | 0.018 (3) |
C11 | 0.022 (2) | 0.060 (3) | 0.059 (3) | −0.013 (3) | 0.007 (2) | −0.001 (3) |
C12 | 0.023 (2) | 0.065 (4) | 0.067 (3) | −0.006 (3) | 0.022 (2) | 0.013 (3) |
C13 | 0.040 (3) | 0.062 (4) | 0.066 (4) | −0.009 (3) | 0.030 (3) | 0.021 (3) |
C14 | 0.052 (3) | 0.066 (4) | 0.045 (3) | −0.007 (3) | 0.032 (3) | 0.017 (3) |
C15 | 0.063 (4) | 0.047 (3) | 0.040 (3) | −0.007 (3) | 0.022 (3) | 0.020 (3) |
C16 | 0.079 (4) | 0.032 (3) | 0.055 (4) | −0.011 (3) | 0.022 (3) | 0.019 (3) |
C17 | 0.059 (3) | 0.046 (3) | 0.068 (4) | −0.030 (3) | 0.024 (3) | 0.009 (3) |
C18 | 0.061 (3) | 0.041 (3) | 0.067 (4) | −0.029 (3) | 0.003 (3) | −0.004 (3) |
C19 | 0.043 (3) | 0.056 (4) | 0.056 (3) | −0.025 (3) | −0.004 (3) | −0.008 (3) |
C20 | 0.052 (4) | 0.062 (3) | 0.037 (3) | −0.015 (3) | −0.009 (3) | −0.020 (3) |
C21 | 0.050 (3) | 0.071 (4) | 0.027 (3) | −0.006 (3) | −0.011 (3) | −0.003 (3) |
C22 | 0.058 (3) | 0.064 (4) | 0.016 (2) | 0.009 (3) | 0.007 (2) | 0.002 (2) |
C23 | 0.076 (3) | 0.066 (3) | 0.022 (2) | 0.018 (3) | 0.020 (2) | −0.002 (2) |
C24 | 0.069 (4) | 0.057 (3) | 0.032 (3) | 0.019 (3) | 0.012 (3) | −0.021 (2) |
C25 | 0.073 (4) | 0.048 (3) | 0.041 (3) | −0.007 (3) | 0.004 (3) | −0.025 (3) |
C26 | 0.086 (4) | 0.032 (3) | 0.059 (4) | −0.018 (3) | 0.013 (3) | −0.020 (3) |
C27 | 0.099 (4) | 0.020 (3) | 0.057 (4) | 0.006 (3) | 0.007 (3) | −0.009 (3) |
C28 | 0.080 (4) | 0.043 (3) | 0.051 (4) | 0.037 (3) | 0.016 (3) | −0.008 (3) |
C29 | 0.075 (4) | 0.062 (3) | 0.049 (3) | 0.029 (3) | 0.029 (3) | −0.014 (3) |
C30 | 0.061 (3) | 0.076 (4) | 0.044 (3) | 0.029 (3) | 0.036 (3) | 0.004 (3) |
C31 | 0.061 (3) | 0.078 (4) | 0.032 (3) | 0.021 (3) | 0.034 (2) | 0.010 (3) |
C32 | 0.057 (4) | 0.080 (4) | 0.042 (4) | −0.002 (3) | 0.034 (3) | 0.021 (3) |
C33 | 0.036 (3) | 0.077 (4) | 0.064 (4) | −0.007 (3) | 0.027 (3) | 0.030 (3) |
C34 | 0.024 (2) | 0.076 (4) | 0.067 (3) | 0.003 (3) | 0.026 (2) | 0.023 (3) |
C35 | 0.039 (3) | 0.073 (4) | 0.059 (3) | 0.020 (3) | 0.034 (3) | 0.004 (3) |
C36 | 0.081 (4) | 0.025 (3) | 0.047 (3) | 0.002 (3) | 0.019 (3) | 0.012 (3) |
C37 | 0.064 (4) | 0.050 (3) | 0.055 (4) | 0.040 (3) | 0.017 (3) | 0.008 (3) |
C38 | 0.069 (4) | 0.035 (3) | 0.049 (3) | 0.031 (3) | 0.018 (3) | 0.016 (3) |
C39 | 0.095 (4) | 0.018 (2) | 0.054 (4) | 0.007 (3) | 0.020 (3) | 0.011 (3) |
C40 | 0.055 (4) | 0.048 (3) | 0.026 (3) | 0.006 (3) | 0.012 (3) | 0.019 (2) |
C41 | 0.046 (4) | 0.045 (3) | 0.038 (3) | 0.017 (3) | 0.008 (3) | 0.022 (3) |
C42 | 0.039 (3) | 0.067 (3) | 0.061 (3) | 0.033 (3) | 0.023 (2) | 0.016 (3) |
C43 | 0.024 (2) | 0.064 (4) | 0.054 (3) | 0.009 (3) | 0.006 (2) | 0.023 (3) |
C44 | 0.019 (2) | 0.067 (4) | 0.063 (3) | −0.005 (3) | 0.009 (2) | 0.009 (3) |
C45 | 0.033 (3) | 0.057 (4) | 0.058 (3) | −0.022 (3) | −0.006 (3) | −0.002 (3) |
C46 | 0.055 (3) | 0.046 (3) | 0.063 (4) | −0.033 (3) | 0.005 (3) | 0.005 (3) |
C47 | 0.042 (3) | 0.059 (3) | 0.038 (3) | −0.011 (3) | −0.010 (3) | −0.013 (3) |
C48 | 0.043 (3) | 0.066 (4) | 0.026 (3) | −0.006 (3) | −0.008 (2) | 0.000 (3) |
C49 | 0.057 (3) | 0.056 (3) | 0.015 (2) | 0.004 (3) | 0.008 (2) | 0.005 (2) |
C50 | 0.064 (3) | 0.062 (3) | 0.020 (2) | 0.009 (3) | 0.020 (2) | −0.004 (2) |
C51 | 0.057 (3) | 0.064 (4) | 0.034 (3) | 0.006 (3) | 0.033 (2) | 0.004 (3) |
C52 | 0.060 (3) | 0.051 (3) | 0.026 (3) | 0.008 (3) | 0.009 (3) | −0.022 (2) |
C53 | 0.065 (4) | 0.043 (3) | 0.038 (3) | −0.015 (3) | 0.005 (3) | −0.022 (2) |
C54 | 0.074 (4) | 0.030 (3) | 0.058 (3) | −0.022 (3) | 0.013 (3) | −0.016 (3) |
C55 | 0.088 (4) | 0.020 (3) | 0.055 (4) | 0.004 (3) | 0.008 (3) | −0.005 (3) |
C56 | 0.074 (4) | 0.040 (3) | 0.052 (4) | −0.014 (3) | 0.020 (3) | 0.021 (3) |
C57 | 0.059 (4) | 0.056 (4) | 0.039 (3) | −0.006 (3) | 0.020 (3) | 0.022 (3) |
C58 | 0.056 (3) | 0.056 (3) | 0.066 (4) | −0.028 (3) | 0.022 (3) | 0.015 (3) |
C59 | 0.031 (3) | 0.064 (4) | 0.038 (3) | 0.008 (3) | −0.004 (2) | 0.019 (3) |
C60 | 0.054 (4) | 0.057 (3) | 0.027 (3) | 0.010 (3) | 0.012 (3) | 0.021 (2) |
C1B | 0.053 (5) | 0.055 (5) | 0.022 (4) | 0.000 (5) | 0.020 (4) | 0.006 (4) |
C2B | 0.052 (6) | 0.046 (5) | 0.030 (5) | 0.002 (5) | 0.016 (5) | 0.014 (5) |
C3B | 0.050 (6) | 0.047 (5) | 0.037 (5) | 0.012 (5) | 0.010 (5) | 0.019 (5) |
C4B | 0.037 (5) | 0.059 (6) | 0.039 (5) | 0.007 (5) | 0.001 (5) | 0.018 (5) |
C5B | 0.043 (5) | 0.062 (5) | 0.032 (5) | −0.003 (5) | −0.002 (5) | 0.002 (5) |
C6B | 0.054 (5) | 0.057 (5) | 0.020 (4) | −0.002 (5) | 0.009 (4) | −0.003 (5) |
C7B | 0.066 (5) | 0.048 (5) | 0.045 (5) | −0.016 (5) | 0.018 (5) | 0.017 (5) |
C8B | 0.077 (5) | 0.037 (5) | 0.055 (6) | −0.013 (5) | 0.014 (5) | 0.011 (5) |
C9B | 0.085 (5) | 0.027 (5) | 0.054 (6) | 0.007 (5) | 0.016 (5) | 0.007 (5) |
C10B | 0.065 (5) | 0.038 (5) | 0.050 (5) | 0.021 (5) | 0.018 (5) | 0.013 (5) |
C11B | 0.056 (5) | 0.052 (5) | 0.056 (5) | 0.029 (5) | 0.015 (5) | 0.009 (5) |
C12B | 0.035 (5) | 0.061 (5) | 0.055 (5) | 0.019 (5) | 0.009 (5) | 0.013 (5) |
C13B | 0.033 (5) | 0.070 (5) | 0.063 (5) | 0.006 (5) | 0.012 (4) | 0.011 (5) |
C14B | 0.032 (5) | 0.060 (5) | 0.056 (5) | −0.011 (5) | 0.005 (4) | 0.000 (5) |
C15B | 0.042 (4) | 0.065 (5) | 0.064 (5) | −0.024 (4) | 0.014 (4) | 0.008 (5) |
C16B | 0.044 (5) | 0.071 (5) | 0.061 (5) | −0.008 (5) | 0.029 (5) | 0.018 (5) |
C17B | 0.035 (5) | 0.068 (5) | 0.057 (5) | 0.011 (5) | 0.028 (4) | 0.006 (5) |
C18B | 0.051 (5) | 0.070 (6) | 0.054 (5) | 0.025 (5) | 0.030 (5) | −0.001 (5) |
C19B | 0.064 (5) | 0.060 (5) | 0.055 (5) | 0.032 (4) | 0.024 (5) | −0.001 (5) |
C20B | 0.077 (6) | 0.045 (5) | 0.053 (6) | 0.025 (5) | 0.016 (5) | −0.010 (5) |
C21B | 0.086 (6) | 0.029 (5) | 0.056 (6) | 0.005 (5) | 0.012 (5) | −0.007 (5) |
C22B | 0.072 (6) | 0.039 (5) | 0.059 (5) | −0.017 (5) | 0.010 (5) | −0.011 (5) |
C23B | 0.061 (5) | 0.049 (5) | 0.047 (5) | −0.014 (5) | 0.003 (5) | −0.019 (5) |
C24B | 0.063 (6) | 0.058 (5) | 0.035 (5) | 0.000 (5) | 0.012 (5) | −0.020 (5) |
C25B | 0.069 (5) | 0.058 (5) | 0.040 (5) | 0.021 (5) | 0.020 (5) | −0.020 (4) |
C26B | 0.066 (5) | 0.070 (5) | 0.040 (5) | 0.020 (5) | 0.030 (5) | −0.004 (5) |
C27B | 0.062 (5) | 0.071 (6) | 0.035 (5) | 0.008 (5) | 0.034 (5) | 0.009 (5) |
C28B | 0.059 (5) | 0.061 (5) | 0.023 (4) | 0.007 (5) | 0.019 (4) | 0.009 (4) |
C29B | 0.058 (5) | 0.060 (5) | 0.020 (4) | 0.004 (5) | 0.008 (4) | −0.007 (5) |
C30B | 0.047 (5) | 0.064 (5) | 0.030 (5) | −0.002 (5) | −0.003 (5) | −0.004 (5) |
C31B | 0.045 (5) | 0.060 (5) | 0.045 (5) | −0.015 (5) | 0.001 (5) | −0.012 (5) |
C32B | 0.032 (5) | 0.057 (5) | 0.057 (5) | −0.014 (5) | 0.007 (4) | −0.004 (5) |
C33B | 0.026 (4) | 0.064 (5) | 0.061 (5) | 0.002 (5) | 0.013 (4) | 0.007 (5) |
C34B | 0.032 (5) | 0.059 (5) | 0.053 (5) | 0.012 (5) | 0.007 (5) | 0.011 (5) |
C35B | 0.039 (6) | 0.060 (5) | 0.037 (5) | 0.003 (5) | −0.001 (5) | 0.016 (5) |
C36B | 0.054 (5) | 0.059 (5) | 0.047 (5) | −0.013 (5) | 0.028 (5) | 0.014 (5) |
C37B | 0.053 (6) | 0.049 (5) | 0.029 (5) | 0.001 (5) | 0.015 (5) | 0.018 (5) |
C38B | 0.064 (5) | 0.055 (5) | 0.044 (5) | −0.016 (5) | 0.019 (5) | 0.021 (5) |
C39B | 0.052 (5) | 0.068 (5) | 0.046 (5) | −0.015 (5) | 0.030 (5) | 0.016 (5) |
C40B | 0.067 (5) | 0.045 (5) | 0.059 (6) | −0.028 (5) | 0.013 (5) | 0.008 (5) |
C41B | 0.072 (5) | 0.044 (5) | 0.053 (6) | −0.014 (5) | 0.011 (5) | 0.017 (5) |
C42B | 0.050 (6) | 0.050 (5) | 0.038 (5) | 0.011 (5) | 0.006 (5) | 0.018 (5) |
C43B | 0.062 (5) | 0.040 (5) | 0.049 (5) | 0.019 (5) | 0.013 (5) | 0.012 (5) |
C44B | 0.047 (5) | 0.053 (5) | 0.057 (6) | 0.029 (5) | 0.010 (5) | 0.008 (5) |
C45B | 0.058 (5) | 0.059 (5) | 0.052 (5) | 0.023 (4) | 0.020 (4) | −0.003 (5) |
C46B | 0.045 (5) | 0.066 (5) | 0.050 (5) | 0.015 (5) | 0.028 (5) | −0.007 (5) |
C47B | 0.072 (6) | 0.039 (5) | 0.048 (6) | 0.020 (5) | 0.011 (5) | −0.011 (5) |
C48B | 0.077 (6) | 0.029 (5) | 0.049 (6) | 0.002 (5) | 0.012 (5) | −0.006 (5) |
C49B | 0.066 (6) | 0.033 (5) | 0.057 (5) | −0.020 (5) | 0.008 (5) | −0.010 (5) |
C50B | 0.055 (5) | 0.045 (5) | 0.048 (5) | −0.017 (5) | 0.002 (5) | −0.017 (5) |
C51B | 0.041 (5) | 0.059 (5) | 0.043 (5) | −0.014 (5) | −0.001 (5) | −0.012 (5) |
C52B | 0.058 (6) | 0.049 (5) | 0.032 (5) | −0.004 (5) | 0.010 (5) | −0.019 (5) |
C53B | 0.061 (5) | 0.054 (5) | 0.039 (5) | 0.013 (5) | 0.016 (5) | −0.019 (4) |
C54B | 0.057 (5) | 0.062 (5) | 0.037 (5) | 0.013 (5) | 0.026 (4) | −0.010 (5) |
C55B | 0.052 (5) | 0.063 (6) | 0.031 (5) | 0.003 (5) | 0.031 (5) | 0.003 (5) |
C56B | 0.044 (5) | 0.063 (6) | 0.059 (5) | −0.012 (5) | 0.028 (5) | 0.013 (5) |
C57B | 0.046 (5) | 0.061 (5) | 0.064 (5) | −0.025 (4) | 0.015 (4) | 0.003 (5) |
C58B | 0.029 (4) | 0.063 (5) | 0.055 (5) | 0.004 (5) | 0.025 (4) | 0.003 (5) |
C59B | 0.074 (5) | 0.030 (5) | 0.050 (6) | 0.007 (5) | 0.016 (5) | 0.007 (5) |
C60B | 0.070 (5) | 0.046 (5) | 0.061 (6) | −0.028 (5) | 0.013 (5) | 0.003 (5) |
S1 | 0.0235 (4) | 0.0519 (6) | 0.0304 (4) | −0.0039 (4) | 0.0095 (3) | −0.0032 (4) |
S2 | 0.0432 (5) | 0.0275 (5) | 0.0670 (7) | 0.0106 (4) | 0.0213 (5) | 0.0104 (5) |
S3 | 0.0426 (5) | 0.0246 (5) | 0.0532 (6) | −0.0103 (4) | 0.0115 (4) | −0.0030 (4) |
C61 | 0.0261 (16) | 0.0251 (16) | 0.0179 (16) | −0.0032 (13) | 0.0081 (13) | −0.0018 (13) |
C62 | 0.0287 (16) | 0.0213 (17) | 0.0182 (16) | −0.0002 (14) | 0.0086 (13) | −0.0005 (12) |
C63 | 0.0254 (16) | 0.0247 (17) | 0.0198 (16) | −0.0017 (14) | 0.0053 (13) | 0.0018 (13) |
C64 | 0.0278 (16) | 0.0239 (18) | 0.0179 (16) | −0.0034 (13) | 0.0033 (13) | 0.0006 (12) |
C65 | 0.0264 (16) | 0.0252 (17) | 0.0176 (16) | −0.0006 (14) | 0.0079 (13) | −0.0010 (13) |
C66 | 0.0265 (16) | 0.0285 (17) | 0.0133 (15) | −0.0008 (14) | 0.0096 (13) | −0.0008 (13) |
C67 | 0.0280 (17) | 0.035 (2) | 0.0244 (18) | 0.0033 (16) | 0.0110 (14) | 0.0007 (15) |
C68 | 0.0318 (18) | 0.034 (2) | 0.0248 (19) | −0.0083 (16) | 0.0122 (15) | −0.0070 (15) |
C69 | 0.0385 (19) | 0.0244 (19) | 0.039 (2) | −0.0003 (16) | 0.0179 (17) | 0.0004 (15) |
C70 | 0.0277 (18) | 0.034 (2) | 0.044 (2) | 0.0042 (17) | 0.0067 (17) | 0.0064 (18) |
C71 | 0.0282 (18) | 0.033 (2) | 0.040 (2) | −0.0064 (16) | 0.0029 (17) | 0.0040 (17) |
C72 | 0.0369 (19) | 0.0256 (18) | 0.035 (2) | −0.0010 (16) | 0.0156 (16) | −0.0027 (15) |
C73 | 0.0321 (19) | 0.032 (2) | 0.059 (3) | −0.0077 (16) | 0.0244 (19) | −0.0094 (19) |
C74 | 0.044 (2) | 0.046 (3) | 0.045 (2) | −0.013 (2) | 0.018 (2) | −0.0103 (19) |
C75 | 0.043 (2) | 0.046 (3) | 0.050 (3) | −0.014 (2) | 0.010 (2) | −0.003 (2) |
C76 | 0.0291 (18) | 0.038 (2) | 0.054 (3) | −0.0022 (18) | 0.0079 (17) | 0.003 (2) |
C77 | 0.0295 (18) | 0.0284 (19) | 0.060 (3) | −0.0018 (15) | 0.0208 (19) | −0.0044 (18) |
C78 | 0.0260 (17) | 0.0275 (19) | 0.043 (2) | −0.0051 (15) | 0.0099 (16) | −0.0047 (16) |
C79 | 0.042 (2) | 0.035 (2) | 0.050 (3) | −0.0001 (19) | 0.0151 (19) | 0.0013 (19) |
Geometric parameters (Å, º) top
C1—C6 | 1.402 (11) | C11B—C12B | 1.45 (2) |
C1—C2 | 1.415 (11) | C12B—C13B | 1.37 (2) |
C1—C55 | 1.443 (13) | C13B—C17B | 1.43 (2) |
C2—C3 | 1.379 (11) | C13B—C14B | 1.46 (2) |
C2—C7 | 1.456 (13) | C14B—C51B | 1.39 (2) |
C3—C10 | 1.435 (11) | C14B—C15B | 1.48 (2) |
C3—C4 | 1.461 (10) | C15B—C40B | 1.37 (2) |
C4—C5 | 1.380 (11) | C15B—C16B | 1.44 (2) |
C4—C12 | 1.455 (11) | C16B—C39B | 1.36 (2) |
C5—C51 | 1.422 (12) | C16B—C17B | 1.48 (2) |
C5—C6 | 1.430 (11) | C17B—C18B | 1.38 (2) |
C6—C52 | 1.474 (10) | C18B—C19B | 1.41 (2) |
C7—C8 | 1.384 (12) | C18B—C26B | 1.54 (2) |
C7—C36 | 1.479 (13) | C19B—C20B | 1.48 (2) |
C8—C60 | 1.424 (11) | C20B—C21B | 1.39 (3) |
C8—C9 | 1.447 (11) | C20B—C25B | 1.49 (2) |
C9—C10 | 1.391 (12) | C21B—C22B | 1.44 (3) |
C9—C21 | 1.442 (13) | C22B—C23B | 1.36 (2) |
C10—C11 | 1.431 (10) | C22B—C60B | 1.40 (3) |
C11—C19 | 1.373 (11) | C23B—C31B | 1.44 (2) |
C11—C12 | 1.476 (11) | C23B—C24B | 1.48 (2) |
C12—C13 | 1.377 (11) | C24B—C25B | 1.32 (2) |
C13—C17 | 1.414 (12) | C24B—C29B | 1.46 (2) |
C13—C14 | 1.458 (12) | C25B—C26B | 1.44 (2) |
C14—C51 | 1.386 (13) | C26B—C27B | 1.44 (2) |
C14—C15 | 1.479 (11) | C27B—C28B | 1.44 (3) |
C15—C40 | 1.368 (11) | C27B—C39B | 1.45 (3) |
C15—C16 | 1.437 (12) | C28B—C29B | 1.39 (2) |
C16—C39 | 1.364 (13) | C28B—C37B | 1.41 (2) |
C16—C17 | 1.489 (12) | C29B—C30B | 1.46 (3) |
C17—C18 | 1.366 (11) | C30B—C35B | 1.37 (3) |
C18—C19 | 1.418 (12) | C30B—C31B | 1.44 (3) |
C18—C26 | 1.517 (13) | C31B—C32B | 1.33 (2) |
C19—C20 | 1.469 (12) | C32B—C33B | 1.45 (2) |
C20—C21 | 1.398 (14) | C32B—C57B | 1.46 (2) |
C20—C25 | 1.487 (12) | C33B—C34B | 1.39 (2) |
C21—C22 | 1.447 (13) | C33B—C58B | 1.43 (2) |
C22—C23 | 1.373 (10) | C34B—C35B | 1.44 (3) |
C22—C60 | 1.436 (12) | C34B—C44B | 1.47 (2) |
C23—C31 | 1.446 (12) | C35B—C42B | 1.47 (3) |
C23—C24 | 1.465 (12) | C36B—C56B | 1.36 (3) |
C24—C25 | 1.341 (13) | C36B—C55B | 1.46 (2) |
C24—C29 | 1.463 (11) | C37B—C42B | 1.40 (3) |
C25—C26 | 1.457 (13) | C37B—C38B | 1.42 (2) |
C26—C27 | 1.400 (13) | C38B—C41B | 1.41 (2) |
C27—C28 | 1.440 (14) | C38B—C39B | 1.49 (3) |
C27—C39 | 1.466 (12) | C40B—C49B | 1.42 (3) |
C28—C29 | 1.385 (12) | C40B—C41B | 1.45 (2) |
C28—C37 | 1.419 (12) | C41B—C59B | 1.43 (3) |
C29—C30 | 1.450 (13) | C42B—C43B | 1.44 (3) |
C30—C35 | 1.368 (13) | C43B—C59B | 1.38 (3) |
C30—C31 | 1.460 (12) | C43B—C44B | 1.44 (3) |
C31—C32 | 1.347 (13) | C44B—C45B | 1.42 (2) |
C32—C33 | 1.462 (12) | C45B—C46B | 1.44 (2) |
C32—C57 | 1.469 (11) | C45B—C47B | 1.50 (2) |
C33—C58 | 1.406 (13) | C46B—C58B | 1.37 (2) |
C33—C34 | 1.407 (11) | C46B—C54B | 1.53 (2) |
C34—C35 | 1.443 (12) | C47B—C48B | 1.38 (3) |
C34—C44 | 1.478 (11) | C47B—C53B | 1.49 (2) |
C35—C42 | 1.467 (11) | C48B—C59B | 1.46 (3) |
C36—C56 | 1.352 (13) | C48B—C49B | 1.47 (3) |
C36—C55 | 1.465 (12) | C49B—C50B | 1.38 (2) |
C37—C42 | 1.411 (12) | C50B—C51B | 1.43 (2) |
C37—C38 | 1.448 (13) | C50B—C52B | 1.46 (2) |
C38—C41 | 1.397 (12) | C52B—C53B | 1.34 (2) |
C38—C39 | 1.497 (13) | C53B—C54B | 1.45 (2) |
C40—C49 | 1.437 (11) | C54B—C55B | 1.41 (2) |
C40—C41 | 1.439 (11) | C56B—C57B | 1.43 (2) |
C41—C59 | 1.451 (11) | C56B—C58B | 1.45 (2) |
C42—C43 | 1.437 (12) | C57B—C60B | 1.40 (2) |
C43—C59 | 1.382 (11) | S1—C68 | 1.707 (4) |
C43—C44 | 1.429 (10) | S1—C67 | 1.713 (4) |
C44—C45 | 1.398 (11) | S2—C70 | 1.701 (5) |
C45—C46 | 1.441 (11) | S2—C69 | 1.710 (4) |
C45—C47 | 1.473 (12) | S3—C72 | 1.707 (4) |
C46—C58 | 1.370 (11) | S3—C71 | 1.717 (5) |
C46—C54 | 1.522 (12) | C61—C68 | 1.371 (5) |
C47—C48 | 1.378 (13) | C61—C66 | 1.422 (5) |
C47—C53 | 1.465 (11) | C61—C62 | 1.466 (5) |
C48—C59 | 1.448 (13) | C62—C69 | 1.363 (5) |
C48—C49 | 1.464 (12) | C62—C63 | 1.434 (5) |
C49—C50 | 1.373 (9) | C63—C70 | 1.366 (5) |
C50—C51 | 1.430 (11) | C63—C64 | 1.451 (5) |
C50—C52 | 1.443 (10) | C64—C71 | 1.368 (5) |
C52—C53 | 1.367 (12) | C64—C65 | 1.438 (5) |
C53—C54 | 1.430 (12) | C65—C72 | 1.364 (5) |
C54—C55 | 1.392 (12) | C65—C66 | 1.469 (5) |
C56—C57 | 1.455 (12) | C66—C67 | 1.363 (5) |
C56—C58 | 1.476 (12) | C67—H67 | 0.92 (5) |
C57—C60 | 1.385 (11) | C68—H68 | 0.99 (5) |
C1B—C2B | 1.41 (2) | C69—H69 | 1.03 (6) |
C1B—C6B | 1.42 (2) | C70—H70 | 1.03 (6) |
C1B—C55B | 1.44 (2) | C71—H71 | 0.98 (5) |
C2B—C3B | 1.38 (3) | C72—H72 | 0.92 (5) |
C2B—C7B | 1.44 (2) | C73—C74 | 1.359 (7) |
C3B—C10B | 1.43 (3) | C73—C78 | 1.407 (6) |
C3B—C4B | 1.46 (2) | C73—H73 | 0.9500 |
C4B—C5B | 1.39 (3) | C74—C75 | 1.395 (7) |
C4B—C12B | 1.45 (3) | C74—H74 | 0.9500 |
C5B—C51B | 1.42 (3) | C75—C76 | 1.394 (7) |
C5B—C6B | 1.46 (3) | C75—H75 | 0.9500 |
C6B—C52B | 1.47 (2) | C76—C77 | 1.369 (7) |
C7B—C8B | 1.38 (2) | C76—H76 | 0.9500 |
C7B—C36B | 1.46 (3) | C77—C78 | 1.405 (6) |
C8B—C60B | 1.42 (2) | C77—H77 | 0.9500 |
C8B—C9B | 1.44 (3) | C78—C79 | 1.484 (6) |
C9B—C10B | 1.38 (3) | C79—H79A | 0.9800 |
C9B—C21B | 1.45 (3) | C79—H79B | 0.9800 |
C10B—C11B | 1.46 (3) | C79—H79C | 0.9800 |
C11B—C19B | 1.39 (2) | | |
| | | |
C6—C1—C2 | 120.5 (8) | C12B—C11B—C10B | 109 (2) |
C6—C1—C55 | 120.0 (7) | C13B—C12B—C11B | 121 (2) |
C2—C1—C55 | 107.9 (7) | C13B—C12B—C4B | 122 (2) |
C3—C2—C1 | 121.2 (7) | C11B—C12B—C4B | 107.0 (19) |
C3—C2—C7 | 118.4 (8) | C12B—C13B—C17B | 117 (2) |
C1—C2—C7 | 108.5 (8) | C12B—C13B—C14B | 118.0 (19) |
C2—C3—C10 | 121.5 (7) | C17B—C13B—C14B | 111.9 (19) |
C2—C3—C4 | 118.1 (7) | C51B—C14B—C13B | 120 (2) |
C10—C3—C4 | 108.4 (7) | C51B—C14B—C15B | 124 (2) |
C5—C4—C12 | 118.8 (7) | C13B—C14B—C15B | 103.7 (18) |
C5—C4—C3 | 121.0 (8) | C40B—C15B—C16B | 116.5 (19) |
C12—C4—C3 | 107.8 (7) | C40B—C15B—C14B | 120.7 (19) |
C4—C5—C51 | 121.2 (8) | C16B—C15B—C14B | 110.4 (18) |
C4—C5—C6 | 119.7 (7) | C39B—C16B—C15B | 117 (2) |
C51—C5—C6 | 107.1 (7) | C39B—C16B—C17B | 125 (2) |
C1—C6—C5 | 119.4 (7) | C15B—C16B—C17B | 107.1 (18) |
C1—C6—C52 | 120.1 (7) | C18B—C17B—C13B | 122 (2) |
C5—C6—C52 | 108.5 (7) | C18B—C17B—C16B | 121.7 (19) |
C8—C7—C2 | 121.0 (10) | C13B—C17B—C16B | 106.7 (19) |
C8—C7—C36 | 118.1 (10) | C17B—C18B—C19B | 123 (2) |
C2—C7—C36 | 109.2 (9) | C17B—C18B—C26B | 116.5 (19) |
C7—C8—C60 | 119.9 (8) | C19B—C18B—C26B | 107.0 (18) |
C7—C8—C9 | 119.4 (8) | C11B—C19B—C18B | 115 (2) |
C60—C8—C9 | 108.9 (8) | C11B—C19B—C20B | 119 (2) |
C10—C9—C21 | 120.6 (10) | C18B—C19B—C20B | 112.6 (18) |
C10—C9—C8 | 120.0 (8) | C21B—C20B—C19B | 126 (2) |
C21—C9—C8 | 106.8 (8) | C21B—C20B—C25B | 119 (2) |
C9—C10—C11 | 120.2 (8) | C19B—C20B—C25B | 103.3 (18) |
C9—C10—C3 | 119.7 (7) | C20B—C21B—C22B | 125 (3) |
C11—C10—C3 | 108.5 (7) | C20B—C21B—C9B | 111 (2) |
C19—C11—C10 | 120.8 (7) | C22B—C21B—C9B | 111 (2) |
C19—C11—C12 | 118.6 (7) | C23B—C22B—C60B | 130 (3) |
C10—C11—C12 | 108.5 (7) | C23B—C22B—C21B | 113 (2) |
C13—C12—C4 | 121.7 (7) | C60B—C22B—C21B | 105 (2) |
C13—C12—C11 | 119.8 (8) | C22B—C23B—C31B | 114 (2) |
C4—C12—C11 | 106.7 (7) | C22B—C23B—C24B | 125 (2) |
C12—C13—C17 | 119.6 (8) | C31B—C23B—C24B | 107.7 (18) |
C12—C13—C14 | 117.5 (8) | C25B—C24B—C29B | 120 (2) |
C17—C13—C14 | 110.4 (7) | C25B—C24B—C23B | 121 (2) |
C51—C14—C13 | 121.5 (8) | C29B—C24B—C23B | 107.8 (17) |
C51—C14—C15 | 120.5 (7) | C24B—C25B—C26B | 119 (2) |
C13—C14—C15 | 106.2 (7) | C24B—C25B—C20B | 117 (2) |
C40—C15—C16 | 119.7 (8) | C26B—C25B—C20B | 112.1 (19) |
C40—C15—C14 | 119.7 (8) | C25B—C26B—C27B | 124 (2) |
C16—C15—C14 | 108.3 (7) | C25B—C26B—C18B | 104.9 (18) |
C39—C16—C15 | 119.8 (9) | C27B—C26B—C18B | 117 (2) |
C39—C16—C17 | 119.8 (8) | C28B—C27B—C26B | 115 (2) |
C15—C16—C17 | 107.8 (8) | C28B—C27B—C39B | 111 (2) |
C18—C17—C13 | 120.9 (8) | C26B—C27B—C39B | 125 (2) |
C18—C17—C16 | 120.7 (8) | C29B—C28B—C37B | 121.8 (18) |
C13—C17—C16 | 107.2 (7) | C29B—C28B—C27B | 119.6 (18) |
C17—C18—C19 | 120.8 (8) | C37B—C28B—C27B | 108.1 (18) |
C17—C18—C26 | 118.8 (8) | C28B—C29B—C24B | 122.4 (18) |
C19—C18—C26 | 108.9 (8) | C28B—C29B—C30B | 117 (2) |
C11—C19—C18 | 120.3 (8) | C24B—C29B—C30B | 106.7 (19) |
C11—C19—C20 | 119.2 (8) | C35B—C30B—C31B | 118 (3) |
C18—C19—C20 | 108.5 (8) | C35B—C30B—C29B | 121 (3) |
C21—C20—C19 | 120.4 (9) | C31B—C30B—C29B | 109 (2) |
C21—C20—C25 | 118.0 (8) | C32B—C31B—C23B | 119 (2) |
C19—C20—C25 | 108.3 (8) | C32B—C31B—C30B | 122 (2) |
C20—C21—C9 | 118.7 (10) | C23B—C31B—C30B | 109 (2) |
C20—C21—C22 | 122.1 (10) | C31B—C32B—C33B | 123 (2) |
C9—C21—C22 | 108.4 (9) | C31B—C32B—C57B | 125 (2) |
C23—C22—C60 | 121.4 (7) | C33B—C32B—C57B | 100.9 (18) |
C23—C22—C21 | 118.7 (8) | C34B—C33B—C58B | 120 (2) |
C60—C22—C21 | 107.6 (8) | C34B—C33B—C32B | 114.8 (18) |
C22—C23—C31 | 120.4 (7) | C58B—C33B—C32B | 113.4 (19) |
C22—C23—C24 | 119.8 (7) | C33B—C34B—C35B | 123 (2) |
C31—C23—C24 | 108.3 (7) | C33B—C34B—C44B | 118 (2) |
C25—C24—C29 | 118.7 (8) | C35B—C34B—C44B | 108.0 (19) |
C25—C24—C23 | 122.4 (8) | C30B—C35B—C34B | 120 (3) |
C29—C24—C23 | 107.7 (7) | C30B—C35B—C42B | 122 (3) |
C24—C25—C26 | 121.3 (8) | C34B—C35B—C42B | 106 (2) |
C24—C25—C20 | 119.1 (8) | C56B—C36B—C55B | 117 (2) |
C26—C25—C20 | 107.6 (8) | C56B—C36B—C7B | 125 (2) |
C27—C26—C25 | 120.1 (9) | C55B—C36B—C7B | 103.2 (19) |
C27—C26—C18 | 120.1 (9) | C42B—C37B—C28B | 122 (2) |
C25—C26—C18 | 106.7 (8) | C42B—C37B—C38B | 116 (2) |
C26—C27—C28 | 118.8 (9) | C28B—C37B—C38B | 108.3 (19) |
C26—C27—C39 | 118.7 (10) | C41B—C38B—C37B | 125 (2) |
C28—C27—C39 | 111.1 (9) | C41B—C38B—C39B | 115 (2) |
C29—C28—C37 | 122.2 (9) | C37B—C38B—C39B | 109.8 (19) |
C29—C28—C27 | 119.7 (8) | C16B—C39B—C27B | 115 (2) |
C37—C28—C27 | 106.2 (8) | C16B—C39B—C38B | 127 (2) |
C28—C29—C30 | 118.1 (8) | C27B—C39B—C38B | 103.1 (19) |
C28—C29—C24 | 121.2 (8) | C15B—C40B—C49B | 112 (2) |
C30—C29—C24 | 107.6 (7) | C15B—C40B—C41B | 128 (2) |
C35—C30—C29 | 120.5 (8) | C49B—C40B—C41B | 107.1 (19) |
C35—C30—C31 | 119.4 (8) | C38B—C41B—C59B | 118 (2) |
C29—C30—C31 | 108.7 (8) | C38B—C41B—C40B | 116 (2) |
C32—C31—C23 | 119.4 (8) | C59B—C41B—C40B | 113 (2) |
C32—C31—C30 | 120.3 (9) | C37B—C42B—C43B | 120 (3) |
C23—C31—C30 | 107.7 (8) | C37B—C42B—C35B | 116 (2) |
C31—C32—C33 | 122.8 (8) | C43B—C42B—C35B | 111 (2) |
C31—C32—C57 | 120.4 (8) | C59B—C43B—C42B | 123 (3) |
C33—C32—C57 | 105.8 (8) | C59B—C43B—C44B | 120 (3) |
C58—C33—C34 | 120.9 (8) | C42B—C43B—C44B | 106 (2) |
C58—C33—C32 | 111.0 (7) | C45B—C44B—C43B | 117 (2) |
C34—C33—C32 | 115.4 (8) | C45B—C44B—C34B | 122.5 (19) |
C33—C34—C35 | 122.5 (7) | C43B—C44B—C34B | 110 (2) |
C33—C34—C44 | 117.9 (8) | C44B—C45B—C46B | 116.1 (19) |
C35—C34—C44 | 107.1 (7) | C44B—C45B—C47B | 117.7 (19) |
C30—C35—C34 | 119.6 (7) | C46B—C45B—C47B | 111.1 (18) |
C30—C35—C42 | 121.9 (9) | C58B—C46B—C45B | 122 (2) |
C34—C35—C42 | 107.0 (8) | C58B—C46B—C54B | 118.9 (19) |
C56—C36—C55 | 121.5 (9) | C45B—C46B—C54B | 107.6 (17) |
C56—C36—C7 | 121.7 (10) | C48B—C47B—C53B | 119 (2) |
C55—C36—C7 | 103.9 (9) | C48B—C47B—C45B | 128 (2) |
C42—C37—C28 | 120.7 (8) | C53B—C47B—C45B | 103.2 (18) |
C42—C37—C38 | 116.6 (8) | C47B—C48B—C59B | 109 (2) |
C28—C37—C38 | 111.2 (9) | C47B—C48B—C49B | 124 (3) |
C41—C38—C37 | 122.5 (10) | C59B—C48B—C49B | 112 (2) |
C41—C38—C39 | 118.3 (9) | C50B—C49B—C40B | 130 (2) |
C37—C38—C39 | 106.8 (9) | C50B—C49B—C48B | 114 (2) |
C16—C39—C27 | 121.8 (10) | C40B—C49B—C48B | 105.6 (19) |
C16—C39—C38 | 120.9 (9) | C49B—C50B—C51B | 118 (2) |
C27—C39—C38 | 104.6 (9) | C49B—C50B—C52B | 123 (2) |
C15—C40—C49 | 118.7 (7) | C51B—C50B—C52B | 108.0 (17) |
C15—C40—C41 | 122.8 (8) | C14B—C51B—C5B | 120 (2) |
C49—C40—C41 | 107.1 (7) | C14B—C51B—C50B | 115 (2) |
C38—C41—C40 | 118.4 (8) | C5B—C51B—C50B | 110 (2) |
C38—C41—C59 | 119.3 (9) | C53B—C52B—C50B | 122 (2) |
C40—C41—C59 | 109.6 (8) | C53B—C52B—C6B | 121 (2) |
C37—C42—C43 | 121.1 (7) | C50B—C52B—C6B | 106.3 (16) |
C37—C42—C35 | 116.6 (7) | C52B—C53B—C54B | 117 (2) |
C43—C42—C35 | 109.5 (7) | C52B—C53B—C47B | 117.4 (19) |
C59—C43—C44 | 119.2 (8) | C54B—C53B—C47B | 113.1 (19) |
C59—C43—C42 | 121.4 (7) | C55B—C54B—C53B | 125 (2) |
C44—C43—C42 | 107.2 (7) | C55B—C54B—C46B | 116.1 (19) |
C45—C44—C43 | 120.0 (7) | C53B—C54B—C46B | 104.7 (17) |
C45—C44—C34 | 119.7 (7) | C54B—C55B—C1B | 117 (2) |
C43—C44—C34 | 109.2 (8) | C54B—C55B—C36B | 124 (2) |
C44—C45—C46 | 119.8 (8) | C1B—C55B—C36B | 108.4 (18) |
C44—C45—C47 | 120.0 (7) | C36B—C56B—C57B | 119 (2) |
C46—C45—C47 | 107.3 (7) | C36B—C56B—C58B | 124 (2) |
C58—C46—C45 | 120.0 (8) | C57B—C56B—C58B | 106.3 (19) |
C58—C46—C54 | 119.9 (7) | C60B—C57B—C56B | 115.9 (19) |
C45—C46—C54 | 108.3 (7) | C60B—C57B—C32B | 117.6 (19) |
C48—C47—C53 | 119.6 (8) | C56B—C57B—C32B | 113.0 (18) |
C48—C47—C45 | 119.9 (8) | C46B—C58B—C33B | 122 (2) |
C53—C47—C45 | 108.6 (7) | C46B—C58B—C56B | 120.9 (19) |
C47—C48—C59 | 118.4 (9) | C33B—C58B—C56B | 106.2 (19) |
C47—C48—C49 | 121.8 (9) | C43B—C59B—C41B | 118 (3) |
C59—C48—C49 | 107.4 (9) | C43B—C59B—C48B | 128 (3) |
C50—C49—C40 | 121.9 (7) | C41B—C59B—C48B | 102 (2) |
C50—C49—C48 | 117.8 (8) | C22B—C60B—C57B | 114 (2) |
C40—C49—C48 | 108.8 (7) | C22B—C60B—C8B | 111 (2) |
C49—C50—C51 | 120.5 (7) | C57B—C60B—C8B | 124 (2) |
C49—C50—C52 | 120.3 (6) | C68—S1—C67 | 92.40 (18) |
C51—C50—C52 | 107.5 (6) | C70—S2—C69 | 92.1 (2) |
C14—C51—C5 | 119.3 (8) | C72—S3—C71 | 92.4 (2) |
C14—C51—C50 | 118.6 (8) | C68—C61—C66 | 112.3 (3) |
C5—C51—C50 | 110.2 (8) | C68—C61—C62 | 127.0 (4) |
C53—C52—C50 | 122.7 (7) | C66—C61—C62 | 120.6 (3) |
C53—C52—C6 | 118.6 (7) | C69—C62—C63 | 112.6 (3) |
C50—C52—C6 | 106.6 (6) | C69—C62—C61 | 128.0 (3) |
C52—C53—C54 | 121.0 (7) | C63—C62—C61 | 119.4 (3) |
C52—C53—C47 | 117.8 (8) | C70—C63—C62 | 111.5 (3) |
C54—C53—C47 | 109.0 (7) | C70—C63—C64 | 128.3 (4) |
C55—C54—C53 | 121.6 (9) | C62—C63—C64 | 120.2 (3) |
C55—C54—C46 | 119.0 (8) | C71—C64—C65 | 111.8 (4) |
C53—C54—C46 | 106.7 (7) | C71—C64—C63 | 127.8 (4) |
C54—C55—C1 | 118.7 (9) | C65—C64—C63 | 120.3 (3) |
C54—C55—C36 | 119.2 (10) | C72—C65—C64 | 112.5 (3) |
C1—C55—C36 | 110.6 (8) | C72—C65—C66 | 127.9 (3) |
C36—C56—C57 | 119.5 (8) | C64—C65—C66 | 119.5 (3) |
C36—C56—C58 | 121.1 (8) | C67—C66—C61 | 112.7 (3) |
C57—C56—C58 | 107.9 (8) | C67—C66—C65 | 127.5 (4) |
C60—C57—C56 | 118.9 (8) | C61—C66—C65 | 119.8 (3) |
C60—C57—C32 | 120.4 (8) | C66—C67—S1 | 111.3 (3) |
C56—C57—C32 | 108.0 (7) | C66—C67—H67 | 131 (3) |
C46—C58—C33 | 121.6 (8) | S1—C67—H67 | 118 (3) |
C46—C58—C56 | 119.3 (8) | C61—C68—S1 | 111.3 (3) |
C33—C58—C56 | 107.1 (8) | C61—C68—H68 | 125 (3) |
C43—C59—C48 | 122.6 (8) | S1—C68—H68 | 123 (3) |
C43—C59—C41 | 118.9 (8) | C62—C69—S2 | 111.5 (3) |
C48—C59—C41 | 107.1 (8) | C62—C69—H69 | 134 (3) |
C57—C60—C8 | 121.9 (8) | S2—C69—H69 | 115 (3) |
C57—C60—C22 | 118.0 (7) | C63—C70—S2 | 112.3 (3) |
C8—C60—C22 | 108.3 (7) | C63—C70—H70 | 135 (3) |
C2B—C1B—C6B | 118.7 (18) | S2—C70—H70 | 113 (3) |
C2B—C1B—C55B | 111.5 (18) | C64—C71—S3 | 111.6 (3) |
C6B—C1B—C55B | 117.9 (17) | C64—C71—H71 | 125 (3) |
C3B—C2B—C1B | 126 (2) | S3—C71—H71 | 123 (3) |
C3B—C2B—C7B | 117 (2) | C65—C72—S3 | 111.6 (3) |
C1B—C2B—C7B | 104.3 (19) | C65—C72—H72 | 130 (3) |
C2B—C3B—C10B | 123 (3) | S3—C72—H72 | 119 (3) |
C2B—C3B—C4B | 116 (2) | C74—C73—C78 | 122.6 (4) |
C10B—C3B—C4B | 109 (2) | C74—C73—H73 | 118.7 |
C5B—C4B—C12B | 119 (2) | C78—C73—H73 | 118.7 |
C5B—C4B—C3B | 118 (3) | C73—C74—C75 | 120.4 (5) |
C12B—C4B—C3B | 108 (2) | C73—C74—H74 | 119.8 |
C4B—C5B—C51B | 120 (3) | C75—C74—H74 | 119.8 |
C4B—C5B—C6B | 125 (3) | C76—C75—C74 | 118.3 (5) |
C51B—C5B—C6B | 107 (2) | C76—C75—H75 | 120.8 |
C1B—C6B—C5B | 116 (2) | C74—C75—H75 | 120.8 |
C1B—C6B—C52B | 122.0 (17) | C77—C76—C75 | 120.9 (4) |
C5B—C6B—C52B | 108.5 (18) | C77—C76—H76 | 119.5 |
C8B—C7B—C2B | 120 (2) | C75—C76—H76 | 119.5 |
C8B—C7B—C36B | 115 (2) | C76—C77—C78 | 121.7 (4) |
C2B—C7B—C36B | 113 (2) | C76—C77—H77 | 119.2 |
C7B—C8B—C60B | 120 (2) | C78—C77—H77 | 119.2 |
C7B—C8B—C9B | 122 (2) | C77—C78—C73 | 116.1 (4) |
C60B—C8B—C9B | 108 (2) | C77—C78—C79 | 121.8 (4) |
C10B—C9B—C8B | 119 (3) | C73—C78—C79 | 122.1 (4) |
C10B—C9B—C21B | 125 (3) | C78—C79—H79A | 109.5 |
C8B—C9B—C21B | 105 (2) | C78—C79—H79B | 109.5 |
C9B—C10B—C3B | 119 (3) | H79A—C79—H79B | 109.5 |
C9B—C10B—C11B | 122 (3) | C78—C79—H79C | 109.5 |
C3B—C10B—C11B | 107 (2) | H79A—C79—H79C | 109.5 |
C19B—C11B—C12B | 122 (2) | H79B—C79—H79C | 109.5 |
C19B—C11B—C10B | 116 (2) | | |
| | | |
C6—C1—C2—C3 | −0.4 (10) | C1B—C2B—C7B—C8B | 142 (3) |
C55—C1—C2—C3 | 142.7 (8) | C3B—C2B—C7B—C36B | −144 (3) |
C6—C1—C2—C7 | −142.4 (9) | C1B—C2B—C7B—C36B | 1 (3) |
C55—C1—C2—C7 | 0.6 (11) | C2B—C7B—C8B—C60B | −139 (3) |
C1—C2—C3—C10 | −137.1 (7) | C36B—C7B—C8B—C60B | 0 (5) |
C7—C2—C3—C10 | 1.3 (11) | C2B—C7B—C8B—C9B | 3 (5) |
C1—C2—C3—C4 | 1.2 (9) | C36B—C7B—C8B—C9B | 142 (3) |
C7—C2—C3—C4 | 139.6 (9) | C7B—C8B—C9B—C10B | −2 (6) |
C2—C3—C4—C5 | −1.5 (9) | C60B—C8B—C9B—C10B | 144 (4) |
C10—C3—C4—C5 | 141.8 (7) | C7B—C8B—C9B—C21B | −147 (4) |
C2—C3—C4—C12 | −143.0 (6) | C60B—C8B—C9B—C21B | −1 (4) |
C10—C3—C4—C12 | 0.3 (7) | C8B—C9B—C10B—C3B | 2 (7) |
C12—C4—C5—C51 | 0.5 (10) | C21B—C9B—C10B—C3B | 139 (4) |
C3—C4—C5—C51 | −137.1 (8) | C8B—C9B—C10B—C11B | −137 (4) |
C12—C4—C5—C6 | 138.4 (7) | C21B—C9B—C10B—C11B | 0 (8) |
C3—C4—C5—C6 | 0.9 (10) | C2B—C3B—C10B—C9B | −2 (6) |
C2—C1—C6—C5 | −0.2 (10) | C4B—C3B—C10B—C9B | −143 (4) |
C55—C1—C6—C5 | −138.9 (8) | C2B—C3B—C10B—C11B | 142 (3) |
C2—C1—C6—C52 | 138.2 (7) | C4B—C3B—C10B—C11B | 1 (5) |
C55—C1—C6—C52 | −0.5 (11) | C9B—C10B—C11B—C19B | −2 (6) |
C4—C5—C6—C1 | 0.0 (9) | C3B—C10B—C11B—C19B | −145 (3) |
C51—C5—C6—C1 | 143.1 (7) | C9B—C10B—C11B—C12B | 140 (4) |
C4—C5—C6—C52 | −142.8 (6) | C3B—C10B—C11B—C12B | −3 (4) |
C51—C5—C6—C52 | 0.4 (7) | C19B—C11B—C12B—C13B | −3 (4) |
C3—C2—C7—C8 | −1.0 (17) | C10B—C11B—C12B—C13B | −143 (3) |
C1—C2—C7—C8 | 142.3 (11) | C19B—C11B—C12B—C4B | 143 (3) |
C3—C2—C7—C36 | −143.3 (9) | C10B—C11B—C12B—C4B | 4 (4) |
C1—C2—C7—C36 | 0.0 (14) | C5B—C4B—C12B—C13B | 5 (5) |
C2—C7—C8—C60 | −138.3 (11) | C3B—C4B—C12B—C13B | 143 (3) |
C36—C7—C8—C60 | 0.8 (18) | C5B—C4B—C12B—C11B | −141 (3) |
C2—C7—C8—C9 | 0.6 (18) | C3B—C4B—C12B—C11B | −3 (3) |
C36—C7—C8—C9 | 139.7 (12) | C11B—C12B—C13B—C17B | 2 (3) |
C7—C8—C9—C10 | −0.5 (15) | C4B—C12B—C13B—C17B | −139 (3) |
C60—C8—C9—C10 | 142.4 (9) | C11B—C12B—C13B—C14B | 140 (2) |
C7—C8—C9—C21 | −142.5 (12) | C4B—C12B—C13B—C14B | −1 (4) |
C60—C8—C9—C21 | 0.4 (12) | C12B—C13B—C14B—C51B | 0 (4) |
C21—C9—C10—C11 | −1.4 (14) | C17B—C13B—C14B—C51B | 140 (2) |
C8—C9—C10—C11 | −138.3 (8) | C12B—C13B—C14B—C15B | −143 (2) |
C21—C9—C10—C3 | 137.6 (10) | C17B—C13B—C14B—C15B | −4 (3) |
C8—C9—C10—C3 | 0.8 (12) | C51B—C14B—C15B—C40B | 2 (4) |
C2—C3—C10—C9 | −1.2 (10) | C13B—C14B—C15B—C40B | 144 (2) |
C4—C3—C10—C9 | −143.0 (8) | C51B—C14B—C15B—C16B | −139 (2) |
C2—C3—C10—C11 | 142.1 (6) | C13B—C14B—C15B—C16B | 3 (3) |
C4—C3—C10—C11 | 0.3 (7) | C40B—C15B—C16B—C39B | 2 (3) |
C9—C10—C11—C19 | 0.5 (10) | C14B—C15B—C16B—C39B | 145 (2) |
C3—C10—C11—C19 | −142.7 (6) | C40B—C15B—C16B—C17B | −144 (2) |
C9—C10—C11—C12 | 142.4 (7) | C14B—C15B—C16B—C17B | −1 (3) |
C3—C10—C11—C12 | −0.7 (7) | C12B—C13B—C17B—C18B | −3 (4) |
C5—C4—C12—C13 | −0.5 (10) | C14B—C13B—C17B—C18B | −143 (3) |
C3—C4—C12—C13 | 142.1 (6) | C12B—C13B—C17B—C16B | 143 (2) |
C5—C4—C12—C11 | −143.3 (6) | C14B—C13B—C17B—C16B | 3 (3) |
C3—C4—C12—C11 | −0.7 (7) | C39B—C16B—C17B—C18B | 2 (4) |
C19—C11—C12—C13 | 0.2 (9) | C15B—C16B—C17B—C18B | 145 (2) |
C10—C11—C12—C13 | −142.8 (7) | C39B—C16B—C17B—C13B | −144 (3) |
C19—C11—C12—C4 | 143.8 (7) | C15B—C16B—C17B—C13B | −1 (3) |
C10—C11—C12—C4 | 0.9 (7) | C13B—C17B—C18B—C19B | 4 (4) |
C4—C12—C13—C17 | −137.7 (8) | C16B—C17B—C18B—C19B | −137 (2) |
C11—C12—C13—C17 | 0.5 (10) | C13B—C17B—C18B—C26B | 140 (2) |
C4—C12—C13—C14 | 0.7 (11) | C16B—C17B—C18B—C26B | −2 (4) |
C11—C12—C13—C14 | 138.8 (7) | C12B—C11B—C19B—C18B | 4 (3) |
C12—C13—C14—C51 | −1.0 (12) | C10B—C11B—C19B—C18B | 141 (3) |
C17—C13—C14—C51 | 141.0 (8) | C12B—C11B—C19B—C20B | −135 (2) |
C12—C13—C14—C15 | −143.9 (7) | C10B—C11B—C19B—C20B | 2 (4) |
C17—C13—C14—C15 | −1.9 (9) | C17B—C18B—C19B—C11B | −5 (3) |
C51—C14—C15—C40 | −0.4 (12) | C26B—C18B—C19B—C11B | −144 (2) |
C13—C14—C15—C40 | 142.9 (8) | C17B—C18B—C19B—C20B | 137 (3) |
C51—C14—C15—C16 | −142.5 (9) | C26B—C18B—C19B—C20B | −2 (3) |
C13—C14—C15—C16 | 0.8 (9) | C11B—C19B—C20B—C21B | 1 (4) |
C40—C15—C16—C39 | 0.3 (13) | C18B—C19B—C20B—C21B | −139 (3) |
C14—C15—C16—C39 | 142.4 (9) | C11B—C19B—C20B—C25B | 144 (2) |
C40—C15—C16—C17 | −141.6 (8) | C18B—C19B—C20B—C25B | 4 (3) |
C14—C15—C16—C17 | 0.5 (9) | C19B—C20B—C21B—C22B | 133 (3) |
C12—C13—C17—C18 | −0.6 (11) | C25B—C20B—C21B—C22B | −4 (5) |
C14—C13—C17—C18 | −141.7 (7) | C19B—C20B—C21B—C9B | −4 (5) |
C12—C13—C17—C16 | 143.3 (7) | C25B—C20B—C21B—C9B | −141 (3) |
C14—C13—C17—C16 | 2.2 (9) | C10B—C9B—C21B—C20B | 3 (6) |
C39—C16—C17—C18 | 0.4 (13) | C8B—C9B—C21B—C20B | 145 (4) |
C15—C16—C17—C18 | 142.3 (7) | C10B—C9B—C21B—C22B | −140 (5) |
C39—C16—C17—C13 | −143.6 (10) | C8B—C9B—C21B—C22B | 2 (5) |
C15—C16—C17—C13 | −1.7 (9) | C20B—C21B—C22B—C23B | 8 (5) |
C13—C17—C18—C19 | 0.1 (11) | C9B—C21B—C22B—C23B | 145 (3) |
C16—C17—C18—C19 | −139.0 (8) | C20B—C21B—C22B—C60B | −140 (4) |
C13—C17—C18—C26 | 139.4 (8) | C9B—C21B—C22B—C60B | −3 (5) |
C16—C17—C18—C26 | 0.2 (11) | C60B—C22B—C23B—C31B | −6 (5) |
C10—C11—C19—C18 | 137.6 (7) | C21B—C22B—C23B—C31B | −143 (3) |
C12—C11—C19—C18 | −0.6 (10) | C60B—C22B—C23B—C24B | 129 (3) |
C10—C11—C19—C20 | −0.8 (10) | C21B—C22B—C23B—C24B | −8 (5) |
C12—C11—C19—C20 | −139.1 (7) | C22B—C23B—C24B—C25B | 4 (4) |
C17—C18—C19—C11 | 0.5 (11) | C31B—C23B—C24B—C25B | 142 (3) |
C26—C18—C19—C11 | −142.3 (8) | C22B—C23B—C24B—C29B | −140 (3) |
C17—C18—C19—C20 | 142.8 (7) | C31B—C23B—C24B—C29B | −2 (3) |
C26—C18—C19—C20 | 0.1 (8) | C29B—C24B—C25B—C26B | 1 (4) |
C11—C19—C20—C21 | 2.2 (12) | C23B—C24B—C25B—C26B | −139 (2) |
C18—C19—C20—C21 | −140.6 (10) | C29B—C24B—C25B—C20B | 140 (2) |
C11—C19—C20—C25 | 142.2 (7) | C23B—C24B—C25B—C20B | 0 (4) |
C18—C19—C20—C25 | −0.6 (8) | C21B—C20B—C25B—C24B | 0 (4) |
C19—C20—C21—C9 | −3.1 (17) | C19B—C20B—C25B—C24B | −146 (2) |
C25—C20—C21—C9 | −139.5 (10) | C21B—C20B—C25B—C26B | 142 (3) |
C19—C20—C21—C22 | 137.1 (11) | C19B—C20B—C25B—C26B | −4 (3) |
C25—C20—C21—C22 | 0.8 (17) | C24B—C25B—C26B—C27B | 5 (4) |
C10—C9—C21—C20 | 2.8 (18) | C20B—C25B—C26B—C27B | −136 (3) |
C8—C9—C21—C20 | 144.5 (11) | C24B—C25B—C26B—C18B | 144 (2) |
C10—C9—C21—C22 | −142.4 (9) | C20B—C25B—C26B—C18B | 3 (3) |
C8—C9—C21—C22 | −0.6 (14) | C17B—C18B—C26B—C25B | −143 (2) |
C20—C21—C22—C23 | −0.4 (17) | C19B—C18B—C26B—C25B | −1 (2) |
C9—C21—C22—C23 | 143.3 (9) | C17B—C18B—C26B—C27B | 0 (4) |
C20—C21—C22—C60 | −143.1 (12) | C19B—C18B—C26B—C27B | 142 (2) |
C9—C21—C22—C60 | 0.6 (13) | C25B—C26B—C27B—C28B | −7 (4) |
C60—C22—C23—C31 | −1.2 (10) | C18B—C26B—C27B—C28B | −141 (2) |
C21—C22—C23—C31 | −138.6 (10) | C25B—C26B—C27B—C39B | 136 (3) |
C60—C22—C23—C24 | 137.8 (8) | C18B—C26B—C27B—C39B | 2 (4) |
C21—C22—C23—C24 | 0.4 (11) | C26B—C27B—C28B—C29B | 3 (4) |
C22—C23—C24—C25 | −0.7 (10) | C39B—C27B—C28B—C29B | −145 (2) |
C31—C23—C24—C25 | 142.7 (8) | C26B—C27B—C28B—C37B | 148 (3) |
C22—C23—C24—C29 | −143.9 (6) | C39B—C27B—C28B—C37B | 0 (3) |
C31—C23—C24—C29 | −0.5 (8) | C37B—C28B—C29B—C24B | −138 (2) |
C29—C24—C25—C26 | 2.4 (11) | C27B—C28B—C29B—C24B | 3 (3) |
C23—C24—C25—C26 | −136.9 (8) | C37B—C28B—C29B—C30B | −3 (4) |
C29—C24—C25—C20 | 140.4 (7) | C27B—C28B—C29B—C30B | 138 (3) |
C23—C24—C25—C20 | 1.1 (11) | C25B—C24B—C29B—C28B | −5 (3) |
C21—C20—C25—C24 | −1.1 (12) | C23B—C24B—C29B—C28B | 140 (2) |
C19—C20—C25—C24 | −142.2 (7) | C25B—C24B—C29B—C30B | −144 (3) |
C21—C20—C25—C26 | 142.0 (10) | C23B—C24B—C29B—C30B | 1 (3) |
C19—C20—C25—C26 | 0.9 (9) | C28B—C29B—C30B—C35B | 1 (6) |
C24—C25—C26—C27 | −0.1 (13) | C24B—C29B—C30B—C35B | 142 (4) |
C20—C25—C26—C27 | −142.2 (9) | C28B—C29B—C30B—C31B | −141 (3) |
C24—C25—C26—C18 | 141.3 (8) | C24B—C29B—C30B—C31B | 1 (4) |
C20—C25—C26—C18 | −0.9 (9) | C22B—C23B—C31B—C32B | −1 (4) |
C17—C18—C26—C27 | −1.8 (13) | C24B—C23B—C31B—C32B | −143 (3) |
C19—C18—C26—C27 | 141.8 (10) | C22B—C23B—C31B—C30B | 145 (3) |
C17—C18—C26—C25 | −143.1 (7) | C24B—C23B—C31B—C30B | 3 (4) |
C19—C18—C26—C25 | 0.5 (9) | C35B—C30B—C31B—C32B | 0 (6) |
C25—C26—C27—C28 | −1.5 (15) | C29B—C30B—C31B—C32B | 143 (3) |
C18—C26—C27—C28 | −137.7 (10) | C35B—C30B—C31B—C23B | −145 (4) |
C25—C26—C27—C39 | 138.9 (11) | C29B—C30B—C31B—C23B | −2 (4) |
C18—C26—C27—C39 | 2.7 (16) | C23B—C31B—C32B—C33B | 139 (3) |
C26—C27—C28—C29 | 0.5 (15) | C30B—C31B—C32B—C33B | −2 (4) |
C39—C27—C28—C29 | −142.6 (9) | C23B—C31B—C32B—C57B | 3 (4) |
C26—C27—C28—C37 | 144.1 (10) | C30B—C31B—C32B—C57B | −138 (3) |
C39—C27—C28—C37 | 1.0 (12) | C31B—C32B—C33B—C34B | 3 (4) |
C37—C28—C29—C30 | 0.6 (11) | C57B—C32B—C33B—C34B | 147 (2) |
C27—C28—C29—C30 | 138.2 (9) | C31B—C32B—C33B—C58B | −140 (2) |
C37—C28—C29—C24 | −135.8 (8) | C57B—C32B—C33B—C58B | 5 (3) |
C27—C28—C29—C24 | 1.9 (12) | C58B—C33B—C34B—C35B | 138 (3) |
C25—C24—C29—C28 | −3.4 (11) | C32B—C33B—C34B—C35B | −2 (3) |
C23—C24—C29—C28 | 141.3 (7) | C58B—C33B—C34B—C44B | −1 (3) |
C25—C24—C29—C30 | −143.7 (7) | C32B—C33B—C34B—C44B | −141 (2) |
C23—C24—C29—C30 | 1.1 (8) | C31B—C30B—C35B—C34B | 1 (6) |
C28—C29—C30—C35 | 0.2 (10) | C29B—C30B—C35B—C34B | −137 (3) |
C24—C29—C30—C35 | 141.9 (7) | C31B—C30B—C35B—C42B | 138 (3) |
C28—C29—C30—C31 | −143.0 (7) | C29B—C30B—C35B—C42B | 0 (6) |
C24—C29—C30—C31 | −1.3 (8) | C33B—C34B—C35B—C30B | 0 (5) |
C22—C23—C31—C32 | 0.9 (12) | C44B—C34B—C35B—C30B | 142 (4) |
C24—C23—C31—C32 | −142.3 (8) | C33B—C34B—C35B—C42B | −143 (3) |
C22—C23—C31—C30 | 142.8 (7) | C44B—C34B—C35B—C42B | 0 (3) |
C24—C23—C31—C30 | −0.3 (9) | C8B—C7B—C36B—C56B | −6 (4) |
C35—C30—C31—C32 | −1.0 (12) | C2B—C7B—C36B—C56B | 136 (3) |
C29—C30—C31—C32 | 142.6 (8) | C8B—C7B—C36B—C55B | −142 (3) |
C35—C30—C31—C23 | −142.6 (7) | C2B—C7B—C36B—C55B | 0 (3) |
C29—C30—C31—C23 | 1.0 (9) | C29B—C28B—C37B—C42B | 4 (4) |
C23—C31—C32—C33 | 137.9 (8) | C27B—C28B—C37B—C42B | −140 (3) |
C30—C31—C32—C33 | 0.7 (13) | C29B—C28B—C37B—C38B | 143 (2) |
C23—C31—C32—C57 | −1.1 (13) | C27B—C28B—C37B—C38B | −2 (3) |
C30—C31—C32—C57 | −138.3 (8) | C42B—C37B—C38B—C41B | 2 (4) |
C31—C32—C33—C58 | −141.6 (9) | C28B—C37B—C38B—C41B | −140 (3) |
C57—C32—C33—C58 | 2.5 (9) | C42B—C37B—C38B—C39B | 144 (3) |
C31—C32—C33—C34 | 0.7 (12) | C28B—C37B—C38B—C39B | 3 (3) |
C57—C32—C33—C34 | 144.8 (7) | C15B—C16B—C39B—C27B | −140 (3) |
C58—C33—C34—C35 | 136.4 (8) | C17B—C16B—C39B—C27B | −1 (4) |
C32—C33—C34—C35 | −1.9 (10) | C15B—C16B—C39B—C38B | −9 (4) |
C58—C33—C34—C44 | −0.7 (10) | C17B—C16B—C39B—C38B | 130 (3) |
C32—C33—C34—C44 | −139.0 (7) | C28B—C27B—C39B—C16B | 143 (3) |
C29—C30—C35—C34 | −139.4 (7) | C26B—C27B—C39B—C16B | −1 (5) |
C31—C30—C35—C34 | −0.1 (10) | C28B—C27B—C39B—C38B | 1 (3) |
C29—C30—C35—C42 | −0.9 (11) | C26B—C27B—C39B—C38B | −143 (3) |
C31—C30—C35—C42 | 138.3 (8) | C41B—C38B—C39B—C16B | 8 (4) |
C33—C34—C35—C30 | 1.7 (10) | C37B—C38B—C39B—C16B | −138 (3) |
C44—C34—C35—C30 | 142.7 (6) | C41B—C38B—C39B—C27B | 144 (3) |
C33—C34—C35—C42 | −142.2 (6) | C37B—C38B—C39B—C27B | −2 (3) |
C44—C34—C35—C42 | −1.3 (7) | C16B—C15B—C40B—C49B | 141 (2) |
C8—C7—C36—C56 | −2.5 (19) | C14B—C15B—C40B—C49B | 2 (3) |
C2—C7—C36—C56 | 141.1 (10) | C16B—C15B—C40B—C41B | 5 (4) |
C8—C7—C36—C55 | −144.2 (12) | C14B—C15B—C40B—C41B | −134 (3) |
C2—C7—C36—C55 | −0.6 (14) | C37B—C38B—C41B—C59B | −1 (5) |
C29—C28—C37—C42 | −0.6 (11) | C39B—C38B—C41B—C59B | −141 (3) |
C27—C28—C37—C42 | −143.0 (8) | C37B—C38B—C41B—C40B | 139 (3) |
C29—C28—C37—C38 | 141.5 (10) | C39B—C38B—C41B—C40B | −1 (4) |
C27—C28—C37—C38 | −0.9 (11) | C15B—C40B—C41B—C38B | −5 (4) |
C42—C37—C38—C41 | 3.0 (17) | C49B—C40B—C41B—C38B | −143 (3) |
C28—C37—C38—C41 | −140.8 (11) | C15B—C40B—C41B—C59B | 137 (3) |
C42—C37—C38—C39 | 144.3 (9) | C49B—C40B—C41B—C59B | −1 (4) |
C28—C37—C38—C39 | 0.5 (13) | C28B—C37B—C42B—C43B | 134 (4) |
C15—C16—C39—C27 | −136.9 (11) | C38B—C37B—C42B—C43B | −2 (5) |
C17—C16—C39—C27 | 0.5 (17) | C28B—C37B—C42B—C35B | −4 (4) |
C15—C16—C39—C38 | −1.1 (16) | C38B—C37B—C42B—C35B | −139 (3) |
C17—C16—C39—C38 | 136.3 (11) | C30B—C35B—C42B—C37B | 2 (5) |
C26—C27—C39—C16 | −2.1 (18) | C34B—C35B—C42B—C37B | 144 (3) |
C28—C27—C39—C16 | 141.1 (11) | C30B—C35B—C42B—C43B | −140 (4) |
C26—C27—C39—C38 | −143.9 (12) | C34B—C35B—C42B—C43B | 2 (4) |
C28—C27—C39—C38 | −0.7 (14) | C37B—C42B—C43B—C59B | 1 (7) |
C41—C38—C39—C16 | 1.1 (19) | C35B—C42B—C43B—C59B | 141 (5) |
C37—C38—C39—C16 | −142.1 (11) | C37B—C42B—C43B—C44B | −143 (3) |
C41—C38—C39—C27 | 143.3 (12) | C35B—C42B—C43B—C44B | −3 (5) |
C37—C38—C39—C27 | 0.1 (14) | C59B—C43B—C44B—C45B | 3 (6) |
C16—C15—C40—C49 | 139.3 (8) | C42B—C43B—C44B—C45B | 147 (3) |
C14—C15—C40—C49 | 1.4 (12) | C59B—C43B—C44B—C34B | −142 (4) |
C16—C15—C40—C41 | 0.5 (13) | C42B—C43B—C44B—C34B | 3 (4) |
C14—C15—C40—C41 | −137.4 (9) | C33B—C34B—C44B—C45B | 1 (3) |
C37—C38—C41—C40 | 136.8 (11) | C35B—C34B—C44B—C45B | −144 (2) |
C39—C38—C41—C40 | −0.4 (17) | C33B—C34B—C44B—C43B | 143 (3) |
C37—C38—C41—C59 | −1.0 (18) | C35B—C34B—C44B—C43B | −2 (4) |
C39—C38—C41—C59 | −138.2 (11) | C43B—C44B—C45B—C46B | −140 (3) |
C15—C40—C41—C38 | −0.4 (14) | C34B—C44B—C45B—C46B | 0 (3) |
C49—C40—C41—C38 | −143.2 (10) | C43B—C44B—C45B—C47B | −5 (4) |
C15—C40—C41—C59 | 141.2 (9) | C34B—C44B—C45B—C47B | 135 (2) |
C49—C40—C41—C59 | −1.6 (10) | C44B—C45B—C46B—C58B | 0 (3) |
C28—C37—C42—C43 | 137.6 (7) | C47B—C45B—C46B—C58B | −138 (2) |
C38—C37—C42—C43 | −2.6 (11) | C44B—C45B—C46B—C54B | 142.4 (19) |
C28—C37—C42—C35 | −0.2 (10) | C47B—C45B—C46B—C54B | 4 (2) |
C38—C37—C42—C35 | −140.4 (9) | C44B—C45B—C47B—C48B | 2 (4) |
C30—C35—C42—C37 | 1.0 (10) | C46B—C45B—C47B—C48B | 139 (3) |
C34—C35—C42—C37 | 143.9 (6) | C44B—C45B—C47B—C53B | −143 (2) |
C30—C35—C42—C43 | −141.4 (7) | C46B—C45B—C47B—C53B | −5 (3) |
C34—C35—C42—C43 | 1.5 (7) | C53B—C47B—C48B—C59B | 143 (3) |
C37—C42—C43—C59 | 0.3 (10) | C45B—C47B—C48B—C59B | 3 (5) |
C35—C42—C43—C59 | 140.7 (7) | C53B—C47B—C48B—C49B | 8 (5) |
C37—C42—C43—C44 | −141.5 (6) | C45B—C47B—C48B—C49B | −132 (3) |
C35—C42—C43—C44 | −1.2 (7) | C15B—C40B—C49B—C50B | −6 (4) |
C59—C43—C44—C45 | 1.2 (10) | C41B—C40B—C49B—C50B | 139 (3) |
C42—C43—C44—C45 | 144.0 (6) | C15B—C40B—C49B—C48B | −148 (3) |
C59—C43—C44—C34 | −142.5 (7) | C41B—C40B—C49B—C48B | −3 (3) |
C42—C43—C44—C34 | 0.4 (7) | C47B—C48B—C49B—C50B | −9 (5) |
C33—C34—C44—C45 | −0.1 (9) | C59B—C48B—C49B—C50B | −143 (3) |
C35—C34—C44—C45 | −143.2 (7) | C47B—C48B—C49B—C40B | 139 (3) |
C33—C34—C44—C43 | 143.6 (6) | C59B—C48B—C49B—C40B | 6 (4) |
C35—C34—C44—C43 | 0.6 (7) | C40B—C49B—C50B—C51B | 5 (4) |
C43—C44—C45—C46 | −138.6 (7) | C48B—C49B—C50B—C51B | 145 (3) |
C34—C44—C45—C46 | 1.3 (9) | C40B—C49B—C50B—C52B | −133 (3) |
C43—C44—C45—C47 | −1.9 (9) | C48B—C49B—C50B—C52B | 6 (4) |
C34—C44—C45—C47 | 138.0 (7) | C13B—C14B—C51B—C5B | −2 (4) |
C44—C45—C46—C58 | −1.5 (10) | C15B—C14B—C51B—C5B | 134 (3) |
C47—C45—C46—C58 | −143.1 (7) | C13B—C14B—C51B—C50B | −139 (2) |
C44—C45—C46—C54 | 141.4 (7) | C15B—C14B—C51B—C50B | −3 (3) |
C47—C45—C46—C54 | −0.1 (8) | C4B—C5B—C51B—C14B | 6 (6) |
C44—C45—C47—C48 | 1.1 (11) | C6B—C5B—C51B—C14B | −144 (3) |
C46—C45—C47—C48 | 142.6 (9) | C4B—C5B—C51B—C50B | 144 (4) |
C44—C45—C47—C53 | −141.4 (6) | C6B—C5B—C51B—C50B | −5 (4) |
C46—C45—C47—C53 | 0.0 (8) | C49B—C50B—C51B—C14B | 0 (3) |
C53—C47—C48—C59 | 139.0 (10) | C52B—C50B—C51B—C14B | 144 (2) |
C45—C47—C48—C59 | 0.5 (16) | C49B—C50B—C51B—C5B | −141 (3) |
C53—C47—C48—C49 | 1.7 (16) | C52B—C50B—C51B—C5B | 3 (3) |
C45—C47—C48—C49 | −136.8 (9) | C49B—C50B—C52B—C53B | −2 (4) |
C15—C40—C49—C50 | −1.5 (12) | C51B—C50B—C52B—C53B | −144 (2) |
C41—C40—C49—C50 | 143.1 (7) | C49B—C50B—C52B—C6B | 142 (2) |
C15—C40—C49—C48 | −143.9 (10) | C51B—C50B—C52B—C6B | 0 (2) |
C41—C40—C49—C48 | 0.8 (10) | C1B—C6B—C52B—C53B | 4 (3) |
C47—C48—C49—C50 | −2.5 (15) | C5B—C6B—C52B—C53B | 142 (3) |
C59—C48—C49—C50 | −143.8 (8) | C1B—C6B—C52B—C50B | −141.4 (19) |
C47—C48—C49—C40 | 141.7 (11) | C5B—C6B—C52B—C50B | −3 (3) |
C59—C48—C49—C40 | 0.4 (12) | C50B—C52B—C53B—C54B | 140 (2) |
C40—C49—C50—C51 | 0.6 (10) | C6B—C52B—C53B—C54B | 0 (3) |
C48—C49—C50—C51 | 139.8 (9) | C50B—C52B—C53B—C47B | 0 (3) |
C40—C49—C50—C52 | −138.0 (8) | C6B—C52B—C53B—C47B | −139 (2) |
C48—C49—C50—C52 | 1.2 (10) | C48B—C47B—C53B—C52B | −4 (4) |
C13—C14—C51—C5 | 1.0 (13) | C45B—C47B—C53B—C52B | 145 (2) |
C15—C14—C51—C5 | 138.7 (8) | C48B—C47B—C53B—C54B | −144 (3) |
C13—C14—C51—C50 | −138.3 (8) | C45B—C47B—C53B—C54B | 5 (3) |
C15—C14—C51—C50 | −0.5 (12) | C52B—C53B—C54B—C55B | −5 (4) |
C4—C5—C51—C14 | −0.8 (11) | C47B—C53B—C54B—C55B | 136 (3) |
C6—C5—C51—C14 | −143.3 (8) | C52B—C53B—C54B—C46B | −143 (2) |
C4—C5—C51—C50 | 141.6 (7) | C47B—C53B—C54B—C46B | −2 (3) |
C6—C5—C51—C50 | −0.9 (9) | C58B—C46B—C54B—C55B | 0 (3) |
C49—C50—C51—C14 | 0.4 (11) | C45B—C46B—C54B—C55B | −144 (2) |
C52—C50—C51—C14 | 143.7 (8) | C58B—C46B—C54B—C53B | 143 (2) |
C49—C50—C51—C5 | −142.2 (7) | C45B—C46B—C54B—C53B | −1 (2) |
C52—C50—C51—C5 | 1.0 (9) | C53B—C54B—C55B—C1B | 5 (4) |
C49—C50—C52—C53 | 0.9 (9) | C46B—C54B—C55B—C1B | 139 (2) |
C51—C50—C52—C53 | −142.4 (7) | C53B—C54B—C55B—C36B | −135 (3) |
C49—C50—C52—C6 | 142.6 (6) | C46B—C54B—C55B—C36B | −1 (4) |
C51—C50—C52—C6 | −0.7 (7) | C2B—C1B—C55B—C54B | −144 (3) |
C1—C6—C52—C53 | 1.3 (9) | C6B—C1B—C55B—C54B | −1 (3) |
C5—C6—C52—C53 | 143.7 (6) | C2B—C1B—C55B—C36B | 2 (3) |
C1—C6—C52—C50 | −142.2 (6) | C6B—C1B—C55B—C36B | 145 (2) |
C5—C6—C52—C50 | 0.2 (7) | C56B—C36B—C55B—C54B | 1 (4) |
C50—C52—C53—C54 | 136.7 (8) | C7B—C36B—C55B—C54B | 142 (3) |
C6—C52—C53—C54 | −0.7 (10) | C56B—C36B—C55B—C1B | −142 (3) |
C50—C52—C53—C47 | −1.7 (10) | C7B—C36B—C55B—C1B | −1 (3) |
C6—C52—C53—C47 | −139.1 (7) | C55B—C36B—C56B—C57B | 139 (3) |
C48—C47—C53—C52 | 0.4 (11) | C7B—C36B—C56B—C57B | 8 (4) |
C45—C47—C53—C52 | 143.1 (6) | C55B—C36B—C56B—C58B | −1 (4) |
C48—C47—C53—C54 | −142.6 (10) | C7B—C36B—C56B—C58B | −132 (3) |
C45—C47—C53—C54 | 0.1 (8) | C36B—C56B—C57B—C60B | −3 (3) |
C52—C53—C54—C55 | −0.7 (13) | C58B—C56B—C57B—C60B | 143 (2) |
C47—C53—C54—C55 | 140.9 (9) | C36B—C56B—C57B—C32B | −143 (2) |
C52—C53—C54—C46 | −141.8 (7) | C58B—C56B—C57B—C32B | 3 (3) |
C47—C53—C54—C46 | −0.2 (8) | C31B—C32B—C57B—C60B | 0 (4) |
C58—C46—C54—C55 | 0.9 (12) | C33B—C32B—C57B—C60B | −144 (2) |
C45—C46—C54—C55 | −142.1 (9) | C31B—C32B—C57B—C56B | 139 (3) |
C58—C46—C54—C53 | 143.2 (7) | C33B—C32B—C57B—C56B | −4 (3) |
C45—C46—C54—C53 | 0.2 (8) | C45B—C46B—C58B—C33B | 0 (3) |
C53—C54—C55—C1 | 1.5 (15) | C54B—C46B—C58B—C33B | −138 (2) |
C46—C54—C55—C1 | 138.1 (9) | C45B—C46B—C58B—C56B | 139 (2) |
C53—C54—C55—C36 | −138.4 (10) | C54B—C46B—C58B—C56B | 1 (3) |
C46—C54—C55—C36 | −1.8 (15) | C34B—C33B—C58B—C46B | 0 (3) |
C6—C1—C55—C54 | −0.9 (14) | C32B—C33B—C58B—C46B | 141 (2) |
C2—C1—C55—C54 | −144.2 (10) | C34B—C33B—C58B—C56B | −144 (2) |
C6—C1—C55—C36 | 142.2 (9) | C32B—C33B—C58B—C56B | −3 (3) |
C2—C1—C55—C36 | −1.1 (11) | C36B—C56B—C58B—C46B | 0 (4) |
C56—C36—C55—C54 | 2.1 (17) | C57B—C56B—C58B—C46B | −144 (2) |
C7—C36—C55—C54 | 143.9 (12) | C36B—C56B—C58B—C33B | 144 (3) |
C56—C36—C55—C1 | −140.7 (11) | C57B—C56B—C58B—C33B | 0 (3) |
C7—C36—C55—C1 | 1.0 (13) | C42B—C43B—C59B—C41B | 0 (7) |
C55—C36—C56—C57 | 137.7 (11) | C44B—C43B—C59B—C41B | 139 (4) |
C7—C36—C56—C57 | 2.6 (16) | C42B—C43B—C59B—C48B | −135 (4) |
C55—C36—C56—C58 | −1.4 (16) | C44B—C43B—C59B—C48B | 3 (8) |
C7—C36—C56—C58 | −136.5 (12) | C38B—C41B—C59B—C43B | 0 (6) |
C36—C56—C57—C60 | −1.0 (13) | C40B—C41B—C59B—C43B | −141 (4) |
C58—C56—C57—C60 | 142.9 (8) | C38B—C41B—C59B—C48B | 146 (3) |
C36—C56—C57—C32 | −142.9 (9) | C40B—C41B—C59B—C48B | 4 (4) |
C58—C56—C57—C32 | 1.0 (9) | C47B—C48B—C59B—C43B | −6 (6) |
C31—C32—C57—C60 | 1.8 (12) | C49B—C48B—C59B—C43B | 134 (5) |
C33—C32—C57—C60 | −143.3 (8) | C47B—C48B—C59B—C41B | −147 (3) |
C31—C32—C57—C56 | 143.0 (9) | C49B—C48B—C59B—C41B | −6 (4) |
C33—C32—C57—C56 | −2.1 (9) | C23B—C22B—C60B—C57B | 9 (5) |
C45—C46—C58—C33 | 0.7 (10) | C21B—C22B—C60B—C57B | 148 (3) |
C54—C46—C58—C33 | −138.0 (8) | C23B—C22B—C60B—C8B | −137 (3) |
C45—C46—C58—C56 | 138.5 (8) | C21B—C22B—C60B—C8B | 3 (4) |
C54—C46—C58—C56 | −0.2 (11) | C56B—C57B—C60B—C22B | −143 (3) |
C34—C33—C58—C46 | 0.5 (10) | C32B—C57B—C60B—C22B | −5 (3) |
C32—C33—C58—C46 | 140.4 (7) | C56B—C57B—C60B—C8B | −3 (4) |
C34—C33—C58—C56 | −141.8 (7) | C32B—C57B—C60B—C8B | 135 (3) |
C32—C33—C58—C56 | −1.9 (9) | C7B—C8B—C60B—C22B | 146 (3) |
C36—C56—C58—C46 | 0.4 (13) | C9B—C8B—C60B—C22B | −1 (4) |
C57—C56—C58—C46 | −142.8 (8) | C7B—C8B—C60B—C57B | 4 (5) |
C36—C56—C58—C33 | 143.7 (10) | C9B—C8B—C60B—C57B | −143 (3) |
C57—C56—C58—C33 | 0.5 (9) | C68—C61—C62—C69 | 2.7 (6) |
C44—C43—C59—C48 | 0.5 (13) | C66—C61—C62—C69 | −178.0 (4) |
C42—C43—C59—C48 | −137.0 (10) | C68—C61—C62—C63 | −176.7 (3) |
C44—C43—C59—C41 | 139.3 (8) | C66—C61—C62—C63 | 2.6 (5) |
C42—C43—C59—C41 | 1.8 (12) | C69—C62—C63—C70 | −1.2 (5) |
C47—C48—C59—C43 | −1.3 (18) | C61—C62—C63—C70 | 178.3 (3) |
C49—C48—C59—C43 | 141.6 (9) | C69—C62—C63—C64 | 178.1 (4) |
C47—C48—C59—C41 | −144.2 (11) | C61—C62—C63—C64 | −2.4 (5) |
C49—C48—C59—C41 | −1.4 (13) | C70—C63—C64—C71 | −0.2 (7) |
C38—C41—C59—C43 | −1.5 (14) | C62—C63—C64—C71 | −179.3 (4) |
C40—C41—C59—C43 | −142.7 (8) | C70—C63—C64—C65 | 179.3 (4) |
C38—C41—C59—C48 | 143.1 (12) | C62—C63—C64—C65 | 0.2 (5) |
C40—C41—C59—C48 | 1.9 (11) | C71—C64—C65—C72 | 0.2 (5) |
C56—C57—C60—C8 | −0.7 (12) | C63—C64—C65—C72 | −179.3 (4) |
C32—C57—C60—C8 | 136.4 (9) | C71—C64—C65—C66 | −178.5 (3) |
C56—C57—C60—C22 | −139.2 (8) | C63—C64—C65—C66 | 1.9 (5) |
C32—C57—C60—C22 | −2.1 (12) | C68—C61—C66—C67 | 0.1 (5) |
C7—C8—C60—C57 | 0.7 (15) | C62—C61—C66—C67 | −179.3 (3) |
C9—C8—C60—C57 | −142.0 (9) | C68—C61—C66—C65 | 178.9 (3) |
C7—C8—C60—C22 | 142.7 (10) | C62—C61—C66—C65 | −0.5 (5) |
C9—C8—C60—C22 | 0.0 (10) | C72—C65—C66—C67 | −1.7 (6) |
C23—C22—C60—C57 | 1.9 (11) | C64—C65—C66—C67 | 176.8 (3) |
C21—C22—C60—C57 | 143.3 (10) | C72—C65—C66—C61 | 179.7 (4) |
C23—C22—C60—C8 | −141.8 (7) | C64—C65—C66—C61 | −1.8 (5) |
C21—C22—C60—C8 | −0.4 (11) | C61—C66—C67—S1 | −0.2 (4) |
C6B—C1B—C2B—C3B | −3 (4) | C65—C66—C67—S1 | −178.8 (3) |
C55B—C1B—C2B—C3B | 139 (3) | C68—S1—C67—C66 | 0.1 (3) |
C6B—C1B—C2B—C7B | −144 (2) | C66—C61—C68—S1 | 0.0 (4) |
C55B—C1B—C2B—C7B | −2 (3) | C62—C61—C68—S1 | 179.4 (3) |
C1B—C2B—C3B—C10B | −133 (4) | C67—S1—C68—C61 | −0.1 (3) |
C7B—C2B—C3B—C10B | 3 (5) | C63—C62—C69—S2 | 1.0 (4) |
C1B—C2B—C3B—C4B | 5 (5) | C61—C62—C69—S2 | −178.5 (3) |
C7B—C2B—C3B—C4B | 141 (3) | C70—S2—C69—C62 | −0.4 (3) |
C2B—C3B—C4B—C5B | −4 (5) | C62—C63—C70—S2 | 0.9 (5) |
C10B—C3B—C4B—C5B | 139 (4) | C64—C63—C70—S2 | −178.3 (3) |
C2B—C3B—C4B—C12B | −142 (3) | C69—S2—C70—C63 | −0.3 (4) |
C10B—C3B—C4B—C12B | 1 (4) | C65—C64—C71—S3 | 0.3 (4) |
C12B—C4B—C5B—C51B | −7 (6) | C63—C64—C71—S3 | 179.8 (3) |
C3B—C4B—C5B—C51B | −141 (4) | C72—S3—C71—C64 | −0.5 (4) |
C12B—C4B—C5B—C6B | 137 (4) | C64—C65—C72—S3 | −0.7 (4) |
C3B—C4B—C5B—C6B | 3 (6) | C66—C65—C72—S3 | 177.9 (3) |
C2B—C1B—C6B—C5B | 1 (3) | C71—S3—C72—C65 | 0.7 (3) |
C55B—C1B—C6B—C5B | −138 (3) | C78—C73—C74—C75 | −0.1 (7) |
C2B—C1B—C6B—C52B | 137 (2) | C73—C74—C75—C76 | −0.2 (7) |
C55B—C1B—C6B—C52B | −3 (3) | C74—C75—C76—C77 | 0.3 (7) |
C4B—C5B—C6B—C1B | −1 (6) | C75—C76—C77—C78 | −0.1 (7) |
C51B—C5B—C6B—C1B | 146 (3) | C76—C77—C78—C73 | −0.2 (6) |
C4B—C5B—C6B—C52B | −142 (4) | C76—C77—C78—C79 | −178.9 (4) |
C51B—C5B—C6B—C52B | 5 (4) | C74—C73—C78—C77 | 0.3 (6) |
C3B—C2B—C7B—C8B | −4 (4) | C74—C73—C78—C79 | 179.0 (4) |