Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805037116/cv6605sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805037116/cv6605Isup2.hkl |
CCDC reference: 293876
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- R factor = 0.037
- wR factor = 0.066
- Data-to-parameter ratio = 12.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for S - O1 .. 8.16 su
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.873 0.980 Tmin(prime) and Tmax expected: 0.974 0.978 RR(prime) = 0.894 Please check that your absorption correction is appropriate. PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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
checkCIF publication errors
Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 85 'Wha-Tzong Whang^' If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
1 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
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
C40H24N4O2S | Z = 2 |
Mr = 624.69 | F(000) = 648 |
Triclinic, P1 | Dx = 1.426 Mg m−3 Dm = 1.426 Mg m−3 Dm measured by not measured |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.7261 (3) Å | Cell parameters from 2322 reflections |
b = 12.0606 (4) Å | θ = 2.8–27.8° |
c = 13.4213 (4) Å | µ = 0.16 mm−1 |
α = 107.719 (2)° | T = 100 K |
β = 103.656 (2)° | Prism, colourless |
γ = 108.751 (2)° | 0.16 × 0.15 × 0.14 mm |
V = 1454.81 (8) Å3 |
Bruker SMART CCD area-detector diffractometer | 5107 independent reflections |
Radiation source: fine-focus sealed tube | 3245 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
φ and ω scans | θmax = 25.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −12→12 |
Tmin = 0.873, Tmax = 0.980 | k = −14→13 |
10660 measured reflections | l = −15→14 |
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)] = 0.037 | H-atom parameters constrained |
wR(F2) = 0.066 | w = 1/[σ2(Fo2) + (0.0197P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.82 | (Δ/σ)max = 0.001 |
5107 reflections | Δρmax = 0.31 e Å−3 |
425 parameters | Δρmin = −0.38 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0012 (4) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
S | 0.65043 (5) | 0.27357 (5) | 0.12649 (4) | 0.01926 (14) | |
O1 | 0.76356 (12) | 0.24307 (12) | 0.17244 (10) | 0.0241 (4) | |
O2 | 0.68013 (13) | 0.40782 (12) | 0.16261 (10) | 0.0253 (4) | |
N15 | −0.10700 (16) | −0.13455 (15) | 0.16983 (13) | 0.0203 (4) | |
N20 | 0.03999 (16) | −0.17217 (15) | 0.02488 (13) | 0.0202 (4) | |
N31 | 0.27533 (15) | −0.04102 (15) | −0.56219 (13) | 0.0193 (4) | |
N36 | 0.27356 (16) | −0.14886 (15) | −0.40301 (13) | 0.0198 (4) | |
C1 | 0.49144 (19) | 0.18760 (17) | 0.13926 (15) | 0.0158 (5) | |
C2 | 0.4673 (2) | 0.19486 (18) | 0.23710 (16) | 0.0196 (5) | |
H2 | 0.5388 | 0.2501 | 0.3071 | 0.023* | |
C3 | 0.33453 (19) | 0.11822 (18) | 0.22892 (16) | 0.0176 (5) | |
H3 | 0.3167 | 0.1226 | 0.2942 | 0.021* | |
C4 | 0.22654 (19) | 0.03402 (18) | 0.12383 (15) | 0.0161 (5) | |
C5 | 0.25356 (19) | 0.02761 (18) | 0.02635 (16) | 0.0167 (5) | |
H5 | 0.1826 | −0.0284 | −0.0437 | 0.020* | |
C6 | 0.38588 (19) | 0.10446 (18) | 0.03327 (15) | 0.0159 (5) | |
C7 | 0.57698 (19) | 0.19306 (18) | −0.02262 (15) | 0.0166 (5) | |
C8 | 0.6462 (2) | 0.20939 (18) | −0.09500 (15) | 0.0194 (5) | |
H8 | 0.7415 | 0.2653 | −0.0682 | 0.023* | |
C9 | 0.56781 (19) | 0.13899 (18) | −0.20963 (15) | 0.0188 (5) | |
H9 | 0.6111 | 0.1495 | −0.2606 | 0.023* | |
C10 | 0.42590 (19) | 0.05305 (18) | −0.24989 (15) | 0.0166 (5) | |
C11 | 0.3600 (2) | 0.03607 (17) | −0.17472 (15) | 0.0175 (5) | |
H11 | 0.2660 | −0.0229 | −0.2010 | 0.021* | |
C12 | 0.43587 (19) | 0.10797 (18) | −0.05996 (15) | 0.0159 (5) | |
C13 | 0.08693 (19) | −0.06046 (18) | 0.10997 (15) | 0.0160 (5) | |
C14 | 0.0091 (2) | −0.03983 (18) | 0.18279 (15) | 0.0177 (5) | |
C16 | −0.2768 (2) | −0.3543 (2) | 0.06555 (17) | 0.0255 (5) | |
H16 | −0.3252 | −0.3442 | 0.1143 | 0.031* | |
C17 | −0.3249 (2) | −0.4702 (2) | −0.02315 (16) | 0.0261 (5) | |
H17 | −0.4062 | −0.5386 | −0.0342 | 0.031* | |
C18 | −0.2533 (2) | −0.4876 (2) | −0.09801 (16) | 0.0264 (5) | |
H18 | −0.2880 | −0.5667 | −0.1585 | 0.032* | |
C19 | −0.1342 (2) | −0.38923 (19) | −0.08193 (16) | 0.0240 (5) | |
H19 | −0.0863 | −0.4012 | −0.1308 | 0.029* | |
C21 | −0.1550 (2) | −0.25146 (19) | 0.08262 (16) | 0.0192 (5) | |
C22 | −0.0825 (2) | −0.26914 (19) | 0.00808 (16) | 0.0188 (5) | |
C23 | 0.05205 (19) | 0.08657 (18) | 0.27509 (16) | 0.0185 (5) | |
C24 | 0.04512 (19) | 0.0919 (2) | 0.37891 (16) | 0.0239 (5) | |
H24 | 0.0113 | 0.0164 | 0.3891 | 0.029* | |
C25 | 0.0885 (2) | 0.2094 (2) | 0.46672 (18) | 0.0295 (6) | |
H25 | 0.0849 | 0.2127 | 0.5361 | 0.035* | |
C26 | 0.1370 (2) | 0.3215 (2) | 0.45185 (18) | 0.0315 (6) | |
H26 | 0.1681 | 0.4003 | 0.5117 | 0.038* | |
C27 | 0.1393 (2) | 0.3170 (2) | 0.34830 (18) | 0.0300 (6) | |
H27 | 0.1700 | 0.3925 | 0.3378 | 0.036* | |
C28 | 0.09613 (19) | 0.20017 (19) | 0.26054 (17) | 0.0239 (5) | |
H28 | 0.0965 | 0.1974 | 0.1906 | 0.029* | |
C29 | 0.34346 (19) | −0.02434 (18) | −0.37276 (15) | 0.0153 (5) | |
C30 | 0.34116 (19) | 0.03147 (18) | −0.45263 (16) | 0.0165 (5) | |
C32 | 0.12020 (19) | −0.25091 (19) | −0.71055 (16) | 0.0218 (5) | |
H32 | 0.1236 | −0.2174 | −0.7643 | 0.026* | |
C33 | 0.0377 (2) | −0.3768 (2) | −0.74290 (17) | 0.0252 (5) | |
H33 | −0.0176 | −0.4284 | −0.8186 | 0.030* | |
C34 | 0.0342 (2) | −0.43102 (19) | −0.66333 (17) | 0.0251 (5) | |
H34 | −0.0231 | −0.5178 | −0.6872 | 0.030* | |
C35 | 0.11427 (19) | −0.35711 (18) | −0.55194 (16) | 0.0218 (5) | |
H35 | 0.1143 | −0.3938 | −0.5002 | 0.026* | |
C37 | 0.20146 (19) | −0.16994 (19) | −0.59525 (16) | 0.0186 (5) | |
C38 | 0.19752 (19) | −0.22385 (19) | −0.51556 (16) | 0.0191 (5) | |
C39 | 0.40417 (19) | 0.17258 (18) | −0.41860 (15) | 0.0179 (5) | |
C40 | 0.3745 (2) | 0.25289 (19) | −0.33674 (15) | 0.0218 (5) | |
H40 | 0.3203 | 0.2184 | −0.2997 | 0.026* | |
C41 | 0.4253 (2) | 0.3833 (2) | −0.31057 (16) | 0.0249 (5) | |
H41 | 0.4044 | 0.4360 | −0.2567 | 0.030* | |
C42 | 0.5071 (2) | 0.4352 (2) | −0.36455 (16) | 0.0271 (5) | |
H42 | 0.5418 | 0.5230 | −0.3464 | 0.032* | |
C43 | 0.5377 (2) | 0.35760 (19) | −0.44530 (16) | 0.0238 (5) | |
H43 | 0.5928 | 0.3928 | −0.4815 | 0.029* | |
C44 | 0.48566 (19) | 0.22658 (19) | −0.47212 (15) | 0.0204 (5) | |
H44 | 0.5058 | 0.1743 | −0.5269 | 0.024* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S | 0.0193 (3) | 0.0184 (3) | 0.0173 (3) | 0.0064 (2) | 0.0062 (2) | 0.0059 (2) |
O1 | 0.0152 (7) | 0.0297 (9) | 0.0241 (8) | 0.0104 (7) | 0.0016 (6) | 0.0104 (7) |
O2 | 0.0293 (8) | 0.0144 (8) | 0.0260 (8) | 0.0065 (7) | 0.0092 (7) | 0.0043 (7) |
N15 | 0.0212 (10) | 0.0200 (10) | 0.0198 (10) | 0.0085 (9) | 0.0083 (8) | 0.0083 (8) |
N20 | 0.0208 (10) | 0.0214 (10) | 0.0193 (10) | 0.0079 (8) | 0.0082 (8) | 0.0098 (9) |
N31 | 0.0196 (10) | 0.0195 (10) | 0.0199 (10) | 0.0097 (8) | 0.0091 (8) | 0.0066 (8) |
N36 | 0.0176 (9) | 0.0224 (10) | 0.0192 (10) | 0.0092 (8) | 0.0080 (8) | 0.0068 (8) |
C1 | 0.0155 (11) | 0.0165 (11) | 0.0174 (11) | 0.0089 (9) | 0.0063 (9) | 0.0072 (9) |
C2 | 0.0214 (12) | 0.0181 (12) | 0.0157 (12) | 0.0088 (10) | 0.0042 (10) | 0.0043 (10) |
C3 | 0.0208 (12) | 0.0196 (12) | 0.0161 (11) | 0.0113 (10) | 0.0090 (9) | 0.0075 (10) |
C4 | 0.0198 (12) | 0.0168 (12) | 0.0167 (12) | 0.0118 (10) | 0.0076 (9) | 0.0083 (10) |
C5 | 0.0169 (11) | 0.0156 (11) | 0.0163 (11) | 0.0077 (10) | 0.0033 (9) | 0.0062 (9) |
C6 | 0.0203 (12) | 0.0155 (11) | 0.0177 (11) | 0.0118 (10) | 0.0081 (9) | 0.0090 (9) |
C7 | 0.0186 (12) | 0.0163 (11) | 0.0172 (11) | 0.0098 (10) | 0.0070 (10) | 0.0072 (9) |
C8 | 0.0168 (11) | 0.0159 (12) | 0.0238 (13) | 0.0066 (10) | 0.0070 (10) | 0.0070 (10) |
C9 | 0.0233 (12) | 0.0211 (12) | 0.0179 (12) | 0.0117 (10) | 0.0114 (10) | 0.0103 (10) |
C10 | 0.0194 (12) | 0.0167 (11) | 0.0189 (12) | 0.0114 (10) | 0.0090 (10) | 0.0085 (10) |
C11 | 0.0172 (11) | 0.0150 (11) | 0.0213 (12) | 0.0078 (9) | 0.0078 (10) | 0.0073 (10) |
C12 | 0.0186 (11) | 0.0132 (11) | 0.0180 (11) | 0.0084 (9) | 0.0070 (9) | 0.0072 (9) |
C13 | 0.0202 (12) | 0.0165 (12) | 0.0140 (11) | 0.0096 (10) | 0.0057 (9) | 0.0081 (10) |
C14 | 0.0190 (12) | 0.0219 (12) | 0.0184 (12) | 0.0120 (10) | 0.0065 (10) | 0.0129 (10) |
C16 | 0.0219 (12) | 0.0322 (14) | 0.0275 (13) | 0.0112 (11) | 0.0141 (10) | 0.0151 (12) |
C17 | 0.0224 (12) | 0.0243 (13) | 0.0277 (13) | 0.0046 (10) | 0.0092 (11) | 0.0113 (11) |
C18 | 0.0309 (13) | 0.0215 (13) | 0.0221 (12) | 0.0098 (11) | 0.0069 (11) | 0.0068 (10) |
C19 | 0.0228 (12) | 0.0227 (13) | 0.0217 (12) | 0.0080 (11) | 0.0099 (10) | 0.0036 (10) |
C21 | 0.0189 (12) | 0.0191 (12) | 0.0175 (12) | 0.0077 (10) | 0.0039 (10) | 0.0076 (10) |
C22 | 0.0203 (12) | 0.0223 (13) | 0.0195 (12) | 0.0114 (10) | 0.0087 (10) | 0.0122 (10) |
C23 | 0.0147 (11) | 0.0200 (12) | 0.0200 (12) | 0.0090 (10) | 0.0060 (9) | 0.0060 (10) |
C24 | 0.0225 (12) | 0.0278 (13) | 0.0212 (12) | 0.0143 (11) | 0.0064 (10) | 0.0074 (11) |
C25 | 0.0262 (13) | 0.0386 (15) | 0.0252 (13) | 0.0179 (12) | 0.0108 (11) | 0.0096 (12) |
C26 | 0.0241 (13) | 0.0268 (14) | 0.0310 (14) | 0.0118 (11) | 0.0071 (11) | −0.0024 (11) |
C27 | 0.0275 (13) | 0.0236 (14) | 0.0372 (15) | 0.0126 (11) | 0.0109 (11) | 0.0097 (12) |
C28 | 0.0233 (12) | 0.0239 (13) | 0.0235 (12) | 0.0119 (10) | 0.0052 (10) | 0.0093 (11) |
C29 | 0.0139 (11) | 0.0174 (12) | 0.0168 (11) | 0.0082 (9) | 0.0091 (9) | 0.0057 (10) |
C30 | 0.0151 (11) | 0.0197 (12) | 0.0160 (12) | 0.0106 (9) | 0.0069 (9) | 0.0047 (10) |
C32 | 0.0198 (12) | 0.0266 (13) | 0.0184 (12) | 0.0125 (10) | 0.0054 (10) | 0.0072 (10) |
C33 | 0.0246 (13) | 0.0248 (13) | 0.0182 (12) | 0.0133 (11) | 0.0011 (10) | 0.0010 (10) |
C34 | 0.0223 (12) | 0.0154 (12) | 0.0306 (14) | 0.0075 (10) | 0.0069 (10) | 0.0032 (11) |
C35 | 0.0204 (12) | 0.0203 (12) | 0.0251 (13) | 0.0096 (10) | 0.0086 (10) | 0.0087 (10) |
C37 | 0.0167 (11) | 0.0199 (12) | 0.0215 (12) | 0.0101 (10) | 0.0084 (10) | 0.0083 (10) |
C38 | 0.0149 (11) | 0.0227 (13) | 0.0195 (12) | 0.0092 (10) | 0.0072 (10) | 0.0065 (10) |
C39 | 0.0183 (11) | 0.0216 (12) | 0.0121 (11) | 0.0097 (10) | 0.0026 (9) | 0.0059 (10) |
C40 | 0.0245 (12) | 0.0260 (13) | 0.0180 (12) | 0.0128 (11) | 0.0085 (10) | 0.0103 (10) |
C41 | 0.0293 (13) | 0.0264 (14) | 0.0199 (12) | 0.0169 (11) | 0.0080 (10) | 0.0061 (11) |
C42 | 0.0298 (13) | 0.0167 (12) | 0.0253 (13) | 0.0063 (11) | 0.0019 (11) | 0.0068 (11) |
C43 | 0.0233 (12) | 0.0218 (13) | 0.0223 (12) | 0.0051 (10) | 0.0079 (10) | 0.0091 (10) |
C44 | 0.0218 (12) | 0.0235 (13) | 0.0145 (11) | 0.0113 (10) | 0.0051 (9) | 0.0057 (10) |
S—O1 | 1.4353 (13) | C18—C19 | 1.351 (3) |
S—O2 | 1.4407 (13) | C18—H18 | 0.9300 |
S—C1 | 1.7669 (19) | C19—C22 | 1.402 (3) |
S—C7 | 1.7747 (19) | C19—H19 | 0.9300 |
N15—C14 | 1.322 (2) | C21—C22 | 1.413 (2) |
N15—C21 | 1.366 (2) | C23—C28 | 1.389 (3) |
N20—C13 | 1.315 (2) | C23—C24 | 1.396 (3) |
N20—C22 | 1.362 (2) | C24—C25 | 1.384 (3) |
N31—C30 | 1.325 (2) | C24—H24 | 0.9300 |
N31—C37 | 1.365 (2) | C25—C26 | 1.378 (3) |
N36—C29 | 1.320 (2) | C25—H25 | 0.9300 |
N36—C38 | 1.370 (2) | C26—C27 | 1.381 (3) |
C1—C2 | 1.380 (2) | C26—H26 | 0.9300 |
C1—C6 | 1.397 (2) | C27—C28 | 1.378 (3) |
C2—C3 | 1.383 (2) | C27—H27 | 0.9300 |
C2—H2 | 0.9300 | C28—H28 | 0.9300 |
C3—C4 | 1.401 (2) | C29—C30 | 1.428 (3) |
C3—H3 | 0.9300 | C30—C39 | 1.484 (3) |
C4—C5 | 1.391 (2) | C32—C33 | 1.353 (3) |
C4—C13 | 1.489 (2) | C32—C37 | 1.416 (2) |
C5—C6 | 1.386 (2) | C32—H32 | 0.9300 |
C5—H5 | 0.9300 | C33—C34 | 1.413 (3) |
C6—C12 | 1.480 (3) | C33—H33 | 0.9300 |
C7—C8 | 1.377 (2) | C34—C35 | 1.363 (2) |
C7—C12 | 1.388 (2) | C34—H34 | 0.9300 |
C8—C9 | 1.389 (2) | C35—C38 | 1.419 (3) |
C8—H8 | 0.9300 | C35—H35 | 0.9300 |
C9—C10 | 1.393 (2) | C37—C38 | 1.413 (3) |
C9—H9 | 0.9300 | C39—C44 | 1.385 (2) |
C10—C11 | 1.389 (2) | C39—C40 | 1.401 (2) |
C10—C29 | 1.489 (2) | C40—C41 | 1.384 (3) |
C11—C12 | 1.389 (2) | C40—H40 | 0.9300 |
C11—H11 | 0.9300 | C41—C42 | 1.382 (3) |
C13—C14 | 1.444 (2) | C41—H41 | 0.9300 |
C14—C23 | 1.483 (3) | C42—C43 | 1.381 (3) |
C16—C17 | 1.368 (3) | C42—H42 | 0.9300 |
C16—C21 | 1.393 (2) | C43—C44 | 1.389 (3) |
C16—H16 | 0.9300 | C43—H43 | 0.9300 |
C17—C18 | 1.408 (3) | C44—H44 | 0.9300 |
C17—H17 | 0.9300 | ||
O1—S—O2 | 117.01 (8) | N15—C21—C22 | 120.37 (17) |
O1—S—C1 | 112.40 (9) | C16—C21—C22 | 119.22 (18) |
O2—S—C1 | 110.57 (8) | N20—C22—C19 | 119.53 (18) |
O1—S—C7 | 110.72 (8) | N20—C22—C21 | 120.76 (18) |
O2—S—C7 | 110.94 (9) | C19—C22—C21 | 119.67 (18) |
C1—S—C7 | 92.60 (9) | C28—C23—C24 | 118.77 (18) |
C14—N15—C21 | 118.26 (17) | C28—C23—C14 | 121.84 (18) |
C13—N20—C22 | 118.56 (17) | C24—C23—C14 | 119.37 (18) |
C30—N31—C37 | 117.41 (17) | C25—C24—C23 | 120.0 (2) |
C29—N36—C38 | 117.08 (17) | C25—C24—H24 | 120.0 |
C2—C1—C6 | 121.64 (18) | C23—C24—H24 | 120.0 |
C2—C1—S | 127.57 (15) | C26—C25—C24 | 120.3 (2) |
C6—C1—S | 110.78 (14) | C26—C25—H25 | 119.8 |
C1—C2—C3 | 118.62 (18) | C24—C25—H25 | 119.8 |
C1—C2—H2 | 120.7 | C25—C26—C27 | 120.1 (2) |
C3—C2—H2 | 120.7 | C25—C26—H26 | 119.9 |
C2—C3—C4 | 121.04 (18) | C27—C26—H26 | 119.9 |
C2—C3—H3 | 119.5 | C28—C27—C26 | 119.8 (2) |
C4—C3—H3 | 119.5 | C28—C27—H27 | 120.1 |
C5—C4—C3 | 119.36 (18) | C26—C27—H27 | 120.1 |
C5—C4—C13 | 117.04 (16) | C27—C28—C23 | 120.92 (19) |
C3—C4—C13 | 123.28 (17) | C27—C28—H28 | 119.5 |
C6—C5—C4 | 120.22 (17) | C23—C28—H28 | 119.5 |
C6—C5—H5 | 119.9 | N36—C29—C30 | 122.23 (17) |
C4—C5—H5 | 119.9 | N36—C29—C10 | 115.19 (17) |
C5—C6—C1 | 119.12 (17) | C30—C29—C10 | 122.58 (17) |
C5—C6—C12 | 128.05 (17) | N31—C30—C29 | 121.18 (18) |
C1—C6—C12 | 112.79 (17) | N31—C30—C39 | 116.14 (17) |
C8—C7—C12 | 122.64 (17) | C29—C30—C39 | 122.59 (17) |
C8—C7—S | 126.47 (15) | C33—C32—C37 | 120.3 (2) |
C12—C7—S | 110.89 (14) | C33—C32—H32 | 119.9 |
C7—C8—C9 | 117.29 (17) | C37—C32—H32 | 119.9 |
C7—C8—H8 | 121.4 | C32—C33—C34 | 120.98 (19) |
C9—C8—H8 | 121.4 | C32—C33—H33 | 119.5 |
C8—C9—C10 | 121.48 (18) | C34—C33—H33 | 119.5 |
C8—C9—H9 | 119.3 | C35—C34—C33 | 120.49 (19) |
C10—C9—H9 | 119.3 | C35—C34—H34 | 119.8 |
C11—C10—C9 | 119.90 (17) | C33—C34—H34 | 119.8 |
C11—C10—C29 | 118.88 (17) | C34—C35—C38 | 119.5 (2) |
C9—C10—C29 | 121.20 (17) | C34—C35—H35 | 120.3 |
C12—C11—C10 | 119.33 (17) | C38—C35—H35 | 120.3 |
C12—C11—H11 | 120.3 | N31—C37—C38 | 121.13 (17) |
C10—C11—H11 | 120.3 | N31—C37—C32 | 119.99 (18) |
C7—C12—C11 | 119.31 (17) | C38—C37—C32 | 118.77 (18) |
C7—C12—C6 | 112.89 (16) | N36—C38—C37 | 120.74 (18) |
C11—C12—C6 | 127.79 (17) | N36—C38—C35 | 119.35 (18) |
N20—C13—C14 | 120.87 (17) | C37—C38—C35 | 119.91 (17) |
N20—C13—C4 | 113.17 (17) | C44—C39—C40 | 118.60 (18) |
C14—C13—C4 | 125.89 (17) | C44—C39—C30 | 120.81 (17) |
N15—C14—C13 | 121.05 (17) | C40—C39—C30 | 120.46 (18) |
N15—C14—C23 | 115.88 (17) | C41—C40—C39 | 120.45 (19) |
C13—C14—C23 | 123.07 (17) | C41—C40—H40 | 119.8 |
C17—C16—C21 | 119.78 (19) | C39—C40—H40 | 119.8 |
C17—C16—H16 | 120.1 | C42—C41—C40 | 119.95 (19) |
C21—C16—H16 | 120.1 | C42—C41—H41 | 120.0 |
C16—C17—C18 | 121.02 (19) | C40—C41—H41 | 120.0 |
C16—C17—H17 | 119.5 | C43—C42—C41 | 120.4 (2) |
C18—C17—H17 | 119.5 | C43—C42—H42 | 119.8 |
C19—C18—C17 | 119.9 (2) | C41—C42—H42 | 119.8 |
C19—C18—H18 | 120.0 | C42—C43—C44 | 119.54 (19) |
C17—C18—H18 | 120.0 | C42—C43—H43 | 120.2 |
C18—C19—C22 | 120.36 (19) | C44—C43—H43 | 120.2 |
C18—C19—H19 | 119.8 | C39—C44—C43 | 121.04 (18) |
C22—C19—H19 | 119.8 | C39—C44—H44 | 119.5 |
N15—C21—C16 | 120.41 (18) | C43—C44—H44 | 119.5 |
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