Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806008439/ww6477sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806008439/ww6477Isup2.hkl |
CCDC reference: 605214
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- R factor = 0.045
- wR factor = 0.103
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.25 Ratio
Author Response: t-butyl groups disorder |
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.84 Ratio
Author Response: t-butyl groups disorder |
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C18
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.105 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.10 PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ............. 3.30 prolat PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2 ... ?
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; 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).
C39H37N | F(000) = 4448 |
Mr = 519.70 | Dx = 1.186 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 5849 reflections |
a = 43.971 (3) Å | θ = 2.3–23.2° |
b = 11.0785 (7) Å | µ = 0.07 mm−1 |
c = 27.6079 (16) Å | T = 100 K |
β = 120.042 (3)° | Prism, colourless |
V = 11641.9 (12) Å3 | 0.16 × 0.14 × 0.08 mm |
Z = 16 |
Bruker SMART CCD area-detector diffractometer | 10284 independent reflections |
Radiation source: fine-focus sealed tube | 6304 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.105 |
φ and ω scans | θmax = 25.0°, θmin = 1.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −52→52 |
Tmin = 0.919, Tmax = 0.994 | k = −13→13 |
79866 measured reflections | l = −32→32 |
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)] = 0.046 | H-atom parameters not refined |
wR(F2) = 0.103 | w = 1/[σ2(Fo2) + (0.0424P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.89 | (Δ/σ)max = 0.001 |
10284 reflections | Δρmax = 0.21 e Å−3 |
722 parameters | Δρmin = −0.22 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: 0.00049 (3) |
Experimental. 1H NMR (acetone-d6): δ 7.87–7.79 (m, 4H), 7.44 (dd, J = 8.1, 1.8 Hz, 2H), 7.35–7.31 (m, 2H), 7.18 (dd, J = 8.2, 2.0 Hz, 1H), 7.08 (t, J = 7.4 Hz, 2H), 7.02 (t, J = 8,3 Hz, 1H), 7.93 (d, J = 7.7 Hz, 2H), 6.76–6.73 (m, 3H), 6.60 (d, J = 7.5 Hz, 1H), 6.34 (d, J = 1.9 Hz, 1H), 1.16 (s, 18H, CH3). |
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 > 2σ(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 | ||
N1 | 0.74415 (4) | 0.21616 (15) | 0.41715 (7) | 0.0266 (4) | |
H1 | 0.7584 | 0.2757 | 0.4249 | 0.032* | |
N2 | 0.84350 (4) | 0.38540 (15) | 0.43572 (6) | 0.0252 (4) | |
H2 | 0.8487 | 0.3188 | 0.4256 | 0.030* | |
C1 | 0.83053 (5) | −0.06169 (17) | 0.40952 (8) | 0.0189 (5) | |
C2 | 0.84799 (5) | −0.09397 (17) | 0.47226 (8) | 0.0187 (5) | |
C3 | 0.83427 (5) | −0.16195 (17) | 0.49866 (8) | 0.0209 (5) | |
H3 | 0.8131 | −0.2025 | 0.4776 | 0.025* | |
C4 | 0.85210 (6) | −0.17012 (18) | 0.55717 (8) | 0.0223 (5) | |
C5 | 0.88431 (6) | −0.10933 (18) | 0.58662 (8) | 0.0244 (5) | |
H5 | 0.8969 | −0.1151 | 0.6254 | 0.029* | |
C6 | 0.89817 (6) | −0.04122 (18) | 0.56039 (8) | 0.0228 (5) | |
H6 | 0.9196 | −0.0020 | 0.5812 | 0.027* | |
C7 | 0.87953 (5) | −0.03229 (17) | 0.50242 (8) | 0.0192 (5) | |
C8 | 0.85698 (5) | 0.02714 (17) | 0.40969 (8) | 0.0187 (5) | |
C9 | 0.85570 (5) | 0.08996 (18) | 0.36547 (8) | 0.0230 (5) | |
H9 | 0.8367 | 0.0788 | 0.3296 | 0.028* | |
C10 | 0.88234 (5) | 0.16956 (18) | 0.37374 (8) | 0.0210 (5) | |
C11 | 0.91074 (5) | 0.18170 (18) | 0.42841 (8) | 0.0232 (5) | |
H11 | 0.9289 | 0.2343 | 0.4349 | 0.028* | |
C12 | 0.91273 (5) | 0.11786 (18) | 0.47319 (8) | 0.0214 (5) | |
H12 | 0.9321 | 0.1265 | 0.5089 | 0.026* | |
C13 | 0.88553 (5) | 0.04134 (17) | 0.46396 (8) | 0.0192 (5) | |
C14 | 0.83758 (6) | −0.23870 (18) | 0.58951 (8) | 0.0259 (5) | |
C15 | 0.80023 (6) | −0.2845 (2) | 0.55121 (9) | 0.0364 (6) | |
H15A | 0.7922 | −0.3269 | 0.5731 | 0.055* | |
H15B | 0.8000 | −0.3381 | 0.5237 | 0.055* | |
H15C | 0.7850 | −0.2173 | 0.5328 | 0.055* | |
C16 | 0.86168 (6) | −0.34576 (19) | 0.62005 (9) | 0.0395 (6) | |
H16A | 0.8527 | −0.3890 | 0.6403 | 0.059* | |
H16B | 0.8849 | −0.3167 | 0.6457 | 0.059* | |
H16C | 0.8626 | −0.3986 | 0.5933 | 0.059* | |
C17 | 0.83630 (6) | −0.1546 (2) | 0.63293 (8) | 0.0369 (6) | |
H17A | 0.8272 | −0.1981 | 0.6530 | 0.055* | |
H17B | 0.8213 | −0.0870 | 0.6141 | 0.055* | |
H17C | 0.8596 | −0.1263 | 0.6587 | 0.055* | |
C18 | 0.88230 (6) | 0.23907 (19) | 0.32593 (8) | 0.0269 (5) | |
C19 | 0.90198 (8) | 0.1660 (3) | 0.30405 (12) | 0.0805 (11) | |
H19A | 0.9254 | 0.1506 | 0.3340 | 0.121* | |
H19B | 0.9030 | 0.2104 | 0.2750 | 0.121* | |
H19C | 0.8901 | 0.0908 | 0.2893 | 0.121* | |
C20 | 0.84562 (7) | 0.2628 (3) | 0.27838 (10) | 0.0664 (9) | |
H20A | 0.8468 | 0.3064 | 0.2493 | 0.100* | |
H20B | 0.8330 | 0.3098 | 0.2917 | 0.100* | |
H20C | 0.8337 | 0.1874 | 0.2638 | 0.100* | |
C21 | 0.90045 (10) | 0.3606 (3) | 0.34555 (11) | 0.0974 (14) | |
H21A | 0.9240 | 0.3487 | 0.3759 | 0.146* | |
H21B | 0.8877 | 0.4098 | 0.3580 | 0.146* | |
H21C | 0.9011 | 0.4002 | 0.3152 | 0.146* | |
C22 | 0.82166 (5) | −0.16916 (17) | 0.37026 (8) | 0.0200 (5) | |
C23 | 0.84427 (6) | −0.24571 (18) | 0.36385 (8) | 0.0257 (5) | |
H23 | 0.8684 | −0.2345 | 0.3850 | 0.031* | |
C24 | 0.83042 (7) | −0.33920 (19) | 0.32554 (9) | 0.0310 (6) | |
H24 | 0.8454 | −0.3909 | 0.3208 | 0.037* | |
C25 | 0.79442 (7) | −0.35615 (19) | 0.29429 (9) | 0.0325 (6) | |
H25 | 0.7854 | −0.4199 | 0.2691 | 0.039* | |
C26 | 0.77166 (6) | −0.27887 (19) | 0.30022 (8) | 0.0268 (5) | |
H26 | 0.7475 | −0.2903 | 0.2790 | 0.032* | |
C27 | 0.78528 (5) | −0.18451 (18) | 0.33807 (8) | 0.0205 (5) | |
C28 | 0.79426 (5) | −0.01083 (17) | 0.39082 (7) | 0.0186 (5) | |
C29 | 0.76808 (5) | −0.08720 (18) | 0.35157 (8) | 0.0200 (5) | |
C30 | 0.73340 (6) | −0.06041 (19) | 0.33376 (8) | 0.0261 (5) | |
H30 | 0.7157 | −0.1097 | 0.3075 | 0.031* | |
C31 | 0.72493 (6) | 0.03961 (19) | 0.35477 (8) | 0.0264 (5) | |
H31 | 0.7015 | 0.0574 | 0.3421 | 0.032* | |
C32 | 0.75124 (6) | 0.11421 (18) | 0.39479 (8) | 0.0219 (5) | |
C33 | 0.78614 (5) | 0.08846 (18) | 0.41173 (8) | 0.0211 (5) | |
H33 | 0.8039 | 0.1386 | 0.4372 | 0.025* | |
C34 | 0.71707 (5) | 0.23405 (18) | 0.42854 (8) | 0.0220 (5) | |
C35 | 0.69654 (5) | 0.14095 (19) | 0.43058 (8) | 0.0254 (5) | |
H35 | 0.7009 | 0.0616 | 0.4248 | 0.030* | |
C36 | 0.66968 (6) | 0.1661 (2) | 0.44112 (8) | 0.0282 (5) | |
H36 | 0.6558 | 0.1033 | 0.4417 | 0.034* | |
C37 | 0.66304 (6) | 0.2821 (2) | 0.45078 (8) | 0.0303 (6) | |
H37 | 0.6444 | 0.2986 | 0.4567 | 0.036* | |
C38 | 0.68452 (6) | 0.37369 (19) | 0.45153 (8) | 0.0280 (5) | |
H38 | 0.6809 | 0.4521 | 0.4596 | 0.034* | |
C39 | 0.71116 (6) | 0.35081 (18) | 0.44063 (8) | 0.0239 (5) | |
H39 | 0.7254 | 0.4137 | 0.4413 | 0.029* | |
C41 | 0.95645 (5) | 0.37841 (17) | 0.61972 (8) | 0.0192 (5) | |
C42 | 0.97737 (5) | 0.29200 (17) | 0.60459 (7) | 0.0185 (5) | |
C43 | 0.99250 (5) | 0.31503 (18) | 0.57225 (8) | 0.0202 (5) | |
H43 | 0.9902 | 0.3911 | 0.5565 | 0.024* | |
C44 | 1.01132 (5) | 0.22542 (18) | 0.56287 (8) | 0.0205 (5) | |
C45 | 1.01318 (5) | 0.11188 (18) | 0.58607 (8) | 0.0228 (5) | |
H45 | 1.0250 | 0.0502 | 0.5794 | 0.027* | |
C46 | 0.99808 (5) | 0.08757 (18) | 0.61885 (8) | 0.0227 (5) | |
H46 | 0.9998 | 0.0110 | 0.6338 | 0.027* | |
C47 | 0.98038 (5) | 0.17867 (18) | 0.62897 (8) | 0.0196 (5) | |
C48 | 0.94684 (5) | 0.29644 (17) | 0.65447 (7) | 0.0189 (5) | |
C49 | 0.96157 (5) | 0.18247 (18) | 0.66049 (8) | 0.0196 (5) | |
C50 | 0.95606 (5) | 0.09513 (19) | 0.69154 (8) | 0.0241 (5) | |
H50 | 0.9661 | 0.0190 | 0.6967 | 0.029* | |
C51 | 0.93543 (5) | 0.12335 (19) | 0.71460 (8) | 0.0241 (5) | |
H51 | 0.9319 | 0.0648 | 0.7354 | 0.029* | |
C52 | 0.91953 (5) | 0.23671 (18) | 0.70794 (7) | 0.0215 (5) | |
C53 | 0.92589 (5) | 0.32356 (18) | 0.67733 (7) | 0.0208 (5) | |
H53 | 0.9160 | 0.4000 | 0.6723 | 0.025* | |
C54 | 1.02958 (6) | 0.25627 (18) | 0.52966 (8) | 0.0238 (5) | |
C55 | 1.00218 (6) | 0.2897 (2) | 0.46937 (8) | 0.0349 (6) | |
H55A | 0.9881 | 0.3556 | 0.4697 | 0.052* | |
H55B | 0.9874 | 0.2213 | 0.4513 | 0.052* | |
H55C | 1.0139 | 0.3132 | 0.4494 | 0.052* | |
C56 | 1.05387 (6) | 0.36561 (19) | 0.55664 (9) | 0.0325 (6) | |
H56A | 1.0404 | 0.4324 | 0.5579 | 0.049* | |
H56B | 1.0645 | 0.3874 | 0.5349 | 0.049* | |
H56C | 1.0718 | 0.3452 | 0.5940 | 0.049* | |
C57 | 1.05157 (6) | 0.15233 (19) | 0.52792 (9) | 0.0340 (6) | |
H57A | 1.0625 | 0.1759 | 0.5068 | 0.051* | |
H57B | 1.0368 | 0.0836 | 0.5105 | 0.051* | |
H57C | 1.0693 | 0.1318 | 0.5654 | 0.051* | |
C58 | 0.89586 (5) | 0.25973 (19) | 0.73302 (8) | 0.0235 (5) | |
C59 | 0.88190 (6) | 0.38902 (19) | 0.72295 (9) | 0.0314 (6) | |
H59A | 0.8672 | 0.3997 | 0.7391 | 0.047* | |
H59B | 0.8685 | 0.4042 | 0.6834 | 0.047* | |
H59C | 0.9013 | 0.4444 | 0.7399 | 0.047* | |
C60 | 0.86434 (6) | 0.1736 (2) | 0.70625 (8) | 0.0307 (6) | |
H60A | 0.8495 | 0.1882 | 0.7219 | 0.046* | |
H60B | 0.8725 | 0.0917 | 0.7136 | 0.046* | |
H60C | 0.8513 | 0.1871 | 0.6666 | 0.046* | |
C61 | 0.91650 (6) | 0.2371 (2) | 0.79650 (8) | 0.0368 (6) | |
H61A | 0.9015 | 0.2517 | 0.8119 | 0.055* | |
H61B | 0.9364 | 0.2904 | 0.8136 | 0.055* | |
H61C | 0.9245 | 0.1549 | 0.8036 | 0.055* | |
C62 | 0.97744 (5) | 0.49075 (18) | 0.65075 (8) | 0.0203 (5) | |
C63 | 1.01000 (5) | 0.49687 (19) | 0.69845 (8) | 0.0250 (5) | |
H63 | 1.0219 | 0.4269 | 0.7168 | 0.030* | |
C64 | 1.02475 (6) | 0.60954 (19) | 0.71856 (8) | 0.0280 (5) | |
H64 | 1.0468 | 0.6150 | 0.7505 | 0.034* | |
C65 | 1.00701 (6) | 0.7142 (2) | 0.69161 (8) | 0.0285 (5) | |
H65 | 1.0171 | 0.7889 | 0.7059 | 0.034* | |
C66 | 0.97439 (6) | 0.70824 (19) | 0.64360 (8) | 0.0245 (5) | |
H66 | 0.9625 | 0.7784 | 0.6256 | 0.029* | |
C67 | 0.95968 (5) | 0.59574 (18) | 0.62279 (8) | 0.0197 (5) | |
C68 | 0.92505 (5) | 0.43539 (18) | 0.56892 (8) | 0.0189 (5) | |
C69 | 0.92715 (5) | 0.56103 (18) | 0.57197 (8) | 0.0189 (5) | |
C70 | 0.90102 (5) | 0.62883 (18) | 0.52896 (8) | 0.0221 (5) | |
H70 | 0.9020 | 0.7127 | 0.5304 | 0.027* | |
C71 | 0.87345 (5) | 0.57109 (18) | 0.48397 (8) | 0.0227 (5) | |
H71 | 0.8562 | 0.6167 | 0.4550 | 0.027* | |
C72 | 0.87121 (5) | 0.44564 (18) | 0.48150 (8) | 0.0211 (5) | |
C73 | 0.89747 (5) | 0.37743 (18) | 0.52439 (8) | 0.0204 (5) | |
H73 | 0.8964 | 0.2936 | 0.5230 | 0.025* | |
C74 | 0.80835 (6) | 0.42236 (18) | 0.40493 (8) | 0.0224 (5) | |
C75 | 0.78603 (6) | 0.36416 (18) | 0.35482 (8) | 0.0259 (5) | |
H75 | 0.7948 | 0.3036 | 0.3418 | 0.031* | |
C76 | 0.75083 (6) | 0.3956 (2) | 0.32408 (8) | 0.0298 (6) | |
H76 | 0.7361 | 0.3555 | 0.2908 | 0.036* | |
C77 | 0.73740 (6) | 0.4860 (2) | 0.34240 (9) | 0.0302 (6) | |
H77 | 0.7138 | 0.5076 | 0.3214 | 0.036* | |
C78 | 0.75940 (6) | 0.54388 (19) | 0.39226 (8) | 0.0269 (5) | |
H78 | 0.7506 | 0.6051 | 0.4048 | 0.032* | |
C79 | 0.79439 (6) | 0.51149 (18) | 0.42363 (8) | 0.0250 (5) | |
H79 | 0.8088 | 0.5497 | 0.4576 | 0.030* |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1 | 0.0230 (11) | 0.0206 (10) | 0.0409 (11) | −0.0003 (8) | 0.0196 (10) | 0.0001 (8) |
N2 | 0.0228 (11) | 0.0252 (10) | 0.0243 (9) | 0.0036 (9) | 0.0092 (9) | −0.0053 (8) |
C1 | 0.0168 (12) | 0.0208 (11) | 0.0170 (10) | 0.0017 (9) | 0.0069 (9) | −0.0011 (9) |
C2 | 0.0200 (13) | 0.0184 (11) | 0.0173 (10) | 0.0039 (10) | 0.0091 (10) | 0.0003 (9) |
C3 | 0.0200 (13) | 0.0179 (11) | 0.0227 (11) | 0.0000 (10) | 0.0091 (10) | −0.0032 (9) |
C4 | 0.0260 (14) | 0.0202 (11) | 0.0227 (11) | 0.0046 (10) | 0.0137 (10) | 0.0003 (9) |
C5 | 0.0282 (14) | 0.0244 (12) | 0.0176 (10) | 0.0033 (11) | 0.0091 (10) | −0.0008 (10) |
C6 | 0.0196 (13) | 0.0247 (12) | 0.0197 (11) | 0.0006 (10) | 0.0066 (10) | −0.0011 (9) |
C7 | 0.0176 (13) | 0.0175 (11) | 0.0201 (11) | 0.0026 (10) | 0.0076 (10) | −0.0006 (9) |
C8 | 0.0172 (12) | 0.0196 (11) | 0.0203 (11) | 0.0028 (9) | 0.0100 (10) | −0.0013 (9) |
C9 | 0.0205 (13) | 0.0269 (12) | 0.0179 (10) | 0.0027 (10) | 0.0068 (10) | −0.0009 (9) |
C10 | 0.0201 (13) | 0.0221 (11) | 0.0216 (11) | 0.0042 (10) | 0.0111 (10) | 0.0006 (9) |
C11 | 0.0200 (13) | 0.0258 (12) | 0.0246 (11) | −0.0008 (10) | 0.0117 (10) | −0.0012 (10) |
C12 | 0.0187 (13) | 0.0231 (12) | 0.0193 (11) | 0.0012 (10) | 0.0072 (10) | −0.0024 (9) |
C13 | 0.0186 (13) | 0.0189 (11) | 0.0199 (11) | 0.0021 (10) | 0.0095 (10) | −0.0017 (9) |
C14 | 0.0296 (14) | 0.0252 (12) | 0.0227 (11) | 0.0007 (11) | 0.0129 (11) | 0.0013 (10) |
C15 | 0.0395 (16) | 0.0416 (15) | 0.0347 (13) | −0.0078 (12) | 0.0236 (13) | −0.0008 (11) |
C16 | 0.0487 (17) | 0.0301 (14) | 0.0438 (14) | 0.0054 (12) | 0.0263 (14) | 0.0122 (11) |
C17 | 0.0547 (18) | 0.0357 (14) | 0.0301 (12) | 0.0003 (13) | 0.0286 (13) | 0.0013 (11) |
C18 | 0.0259 (14) | 0.0295 (13) | 0.0239 (11) | −0.0018 (11) | 0.0116 (11) | 0.0033 (10) |
C19 | 0.104 (3) | 0.104 (3) | 0.075 (2) | 0.055 (2) | 0.076 (2) | 0.0487 (19) |
C20 | 0.0356 (18) | 0.115 (3) | 0.0412 (15) | 0.0052 (17) | 0.0139 (14) | 0.0451 (17) |
C21 | 0.155 (4) | 0.059 (2) | 0.0393 (17) | −0.051 (2) | 0.019 (2) | 0.0152 (15) |
C22 | 0.0246 (13) | 0.0198 (11) | 0.0160 (10) | −0.0013 (10) | 0.0104 (10) | 0.0014 (9) |
C23 | 0.0291 (14) | 0.0246 (12) | 0.0233 (11) | 0.0025 (11) | 0.0131 (11) | 0.0015 (10) |
C24 | 0.0463 (17) | 0.0225 (12) | 0.0306 (12) | 0.0031 (12) | 0.0241 (13) | −0.0019 (10) |
C25 | 0.0513 (18) | 0.0239 (13) | 0.0264 (12) | −0.0072 (12) | 0.0226 (13) | −0.0057 (10) |
C26 | 0.0302 (14) | 0.0292 (13) | 0.0185 (11) | −0.0072 (11) | 0.0104 (11) | −0.0008 (10) |
C27 | 0.0234 (13) | 0.0232 (12) | 0.0139 (10) | −0.0033 (10) | 0.0085 (10) | 0.0018 (9) |
C28 | 0.0184 (12) | 0.0204 (11) | 0.0161 (10) | 0.0008 (10) | 0.0079 (9) | 0.0038 (9) |
C29 | 0.0210 (13) | 0.0219 (11) | 0.0155 (10) | −0.0021 (10) | 0.0080 (10) | 0.0013 (9) |
C30 | 0.0247 (14) | 0.0310 (13) | 0.0182 (11) | −0.0052 (11) | 0.0075 (10) | −0.0022 (10) |
C31 | 0.0160 (13) | 0.0366 (14) | 0.0241 (11) | 0.0029 (11) | 0.0083 (10) | 0.0037 (10) |
C32 | 0.0212 (13) | 0.0225 (12) | 0.0235 (11) | 0.0018 (10) | 0.0121 (10) | 0.0033 (10) |
C33 | 0.0177 (13) | 0.0216 (12) | 0.0217 (11) | −0.0019 (10) | 0.0081 (10) | −0.0006 (9) |
C34 | 0.0176 (13) | 0.0270 (12) | 0.0206 (11) | 0.0030 (10) | 0.0089 (10) | 0.0030 (10) |
C35 | 0.0279 (14) | 0.0216 (12) | 0.0289 (12) | 0.0013 (10) | 0.0159 (11) | −0.0005 (10) |
C36 | 0.0322 (15) | 0.0294 (13) | 0.0277 (12) | −0.0060 (11) | 0.0185 (11) | −0.0038 (10) |
C37 | 0.0281 (14) | 0.0389 (14) | 0.0301 (12) | −0.0012 (12) | 0.0191 (11) | −0.0056 (11) |
C38 | 0.0359 (15) | 0.0242 (12) | 0.0268 (12) | 0.0029 (11) | 0.0178 (11) | −0.0020 (10) |
C39 | 0.0249 (14) | 0.0231 (12) | 0.0246 (11) | −0.0014 (10) | 0.0131 (11) | 0.0006 (9) |
C41 | 0.0175 (12) | 0.0215 (11) | 0.0193 (10) | 0.0019 (10) | 0.0098 (10) | 0.0005 (9) |
C42 | 0.0151 (12) | 0.0212 (11) | 0.0162 (10) | 0.0015 (9) | 0.0056 (9) | −0.0008 (9) |
C43 | 0.0188 (13) | 0.0220 (12) | 0.0166 (10) | 0.0002 (10) | 0.0066 (10) | 0.0018 (9) |
C44 | 0.0159 (12) | 0.0252 (12) | 0.0175 (10) | 0.0003 (10) | 0.0062 (10) | −0.0027 (9) |
C45 | 0.0191 (13) | 0.0242 (12) | 0.0231 (11) | 0.0026 (10) | 0.0091 (10) | −0.0032 (10) |
C46 | 0.0225 (13) | 0.0210 (11) | 0.0204 (11) | −0.0002 (10) | 0.0075 (10) | 0.0007 (9) |
C47 | 0.0156 (12) | 0.0220 (12) | 0.0174 (10) | 0.0009 (10) | 0.0054 (10) | −0.0006 (9) |
C48 | 0.0151 (12) | 0.0245 (12) | 0.0139 (10) | −0.0030 (10) | 0.0047 (9) | −0.0014 (9) |
C49 | 0.0155 (12) | 0.0231 (12) | 0.0161 (10) | −0.0003 (10) | 0.0048 (9) | −0.0006 (9) |
C50 | 0.0230 (13) | 0.0252 (12) | 0.0204 (11) | 0.0011 (10) | 0.0082 (10) | 0.0012 (10) |
C51 | 0.0252 (14) | 0.0284 (13) | 0.0182 (11) | −0.0025 (11) | 0.0106 (10) | 0.0028 (10) |
C52 | 0.0179 (13) | 0.0294 (13) | 0.0125 (10) | −0.0034 (10) | 0.0042 (9) | −0.0026 (9) |
C53 | 0.0195 (13) | 0.0239 (12) | 0.0165 (10) | 0.0009 (10) | 0.0071 (10) | −0.0014 (9) |
C54 | 0.0222 (13) | 0.0275 (12) | 0.0242 (11) | 0.0017 (10) | 0.0135 (10) | −0.0014 (10) |
C55 | 0.0315 (15) | 0.0498 (16) | 0.0297 (13) | 0.0013 (12) | 0.0201 (12) | 0.0025 (11) |
C56 | 0.0350 (15) | 0.0346 (14) | 0.0349 (13) | −0.0003 (12) | 0.0228 (12) | −0.0006 (11) |
C57 | 0.0333 (15) | 0.0348 (14) | 0.0440 (14) | 0.0035 (12) | 0.0269 (13) | −0.0008 (11) |
C58 | 0.0212 (13) | 0.0317 (13) | 0.0176 (10) | −0.0022 (10) | 0.0096 (10) | −0.0006 (10) |
C59 | 0.0304 (15) | 0.0380 (14) | 0.0325 (12) | −0.0010 (12) | 0.0208 (11) | −0.0030 (11) |
C60 | 0.0261 (14) | 0.0402 (14) | 0.0262 (12) | −0.0035 (12) | 0.0133 (11) | 0.0005 (11) |
C61 | 0.0313 (15) | 0.0583 (17) | 0.0211 (12) | 0.0008 (13) | 0.0134 (11) | 0.0006 (12) |
C62 | 0.0210 (13) | 0.0234 (12) | 0.0209 (11) | 0.0007 (10) | 0.0138 (10) | −0.0001 (10) |
C63 | 0.0236 (13) | 0.0295 (13) | 0.0235 (11) | 0.0022 (11) | 0.0130 (10) | 0.0010 (10) |
C64 | 0.0224 (14) | 0.0352 (14) | 0.0240 (11) | −0.0031 (11) | 0.0098 (10) | −0.0046 (11) |
C65 | 0.0296 (15) | 0.0282 (13) | 0.0293 (12) | −0.0075 (11) | 0.0159 (11) | −0.0065 (10) |
C66 | 0.0265 (14) | 0.0244 (12) | 0.0257 (12) | 0.0004 (11) | 0.0154 (11) | −0.0003 (10) |
C67 | 0.0205 (13) | 0.0233 (12) | 0.0217 (11) | −0.0003 (10) | 0.0154 (10) | −0.0002 (10) |
C68 | 0.0182 (13) | 0.0235 (12) | 0.0206 (10) | 0.0016 (10) | 0.0139 (10) | 0.0010 (9) |
C69 | 0.0188 (13) | 0.0227 (12) | 0.0205 (10) | 0.0011 (10) | 0.0139 (10) | 0.0009 (9) |
C70 | 0.0243 (13) | 0.0216 (12) | 0.0247 (11) | 0.0020 (10) | 0.0155 (11) | 0.0022 (10) |
C71 | 0.0217 (13) | 0.0260 (12) | 0.0220 (11) | 0.0051 (10) | 0.0123 (10) | 0.0063 (10) |
C72 | 0.0207 (13) | 0.0255 (12) | 0.0188 (11) | −0.0005 (10) | 0.0113 (10) | −0.0018 (9) |
C73 | 0.0238 (13) | 0.0199 (11) | 0.0223 (11) | 0.0008 (10) | 0.0151 (10) | −0.0018 (9) |
C74 | 0.0219 (13) | 0.0243 (12) | 0.0210 (11) | 0.0011 (10) | 0.0106 (10) | 0.0028 (10) |
C75 | 0.0300 (15) | 0.0273 (12) | 0.0214 (11) | −0.0010 (11) | 0.0135 (11) | −0.0019 (10) |
C76 | 0.0261 (14) | 0.0361 (14) | 0.0222 (11) | −0.0055 (12) | 0.0084 (11) | −0.0006 (11) |
C77 | 0.0222 (14) | 0.0341 (14) | 0.0298 (12) | 0.0000 (11) | 0.0097 (11) | 0.0051 (11) |
C78 | 0.0245 (14) | 0.0281 (13) | 0.0298 (12) | 0.0016 (11) | 0.0149 (11) | 0.0008 (10) |
C79 | 0.0244 (14) | 0.0277 (13) | 0.0224 (11) | 0.0003 (11) | 0.0114 (10) | −0.0009 (10) |
N1—C34 | 1.390 (3) | C38—C39 | 1.371 (3) |
N1—C32 | 1.395 (2) | C38—H38 | 0.9300 |
N1—H1 | 0.8600 | C39—H39 | 0.9300 |
N2—C74 | 1.401 (2) | C41—C42 | 1.524 (3) |
N2—C72 | 1.409 (2) | C41—C48 | 1.526 (3) |
N2—H2 | 0.8600 | C41—C68 | 1.527 (3) |
C1—C28 | 1.517 (3) | C41—C62 | 1.531 (3) |
C1—C8 | 1.522 (3) | C42—C43 | 1.378 (3) |
C1—C22 | 1.524 (3) | C42—C47 | 1.399 (3) |
C1—C2 | 1.545 (2) | C43—C44 | 1.397 (3) |
C2—C3 | 1.380 (3) | C43—H43 | 0.9300 |
C2—C7 | 1.388 (3) | C44—C45 | 1.395 (3) |
C3—C4 | 1.401 (2) | C44—C54 | 1.529 (3) |
C3—H3 | 0.9300 | C45—C46 | 1.391 (3) |
C4—C5 | 1.403 (3) | C45—H45 | 0.9300 |
C4—C14 | 1.534 (3) | C46—C47 | 1.385 (3) |
C5—C6 | 1.381 (3) | C46—H46 | 0.9300 |
C5—H5 | 0.9300 | C47—C49 | 1.471 (3) |
C6—C7 | 1.389 (2) | C48—C53 | 1.385 (3) |
C6—H6 | 0.9300 | C48—C49 | 1.391 (3) |
C7—C13 | 1.464 (3) | C49—C50 | 1.392 (3) |
C8—C9 | 1.382 (3) | C50—C51 | 1.380 (3) |
C8—C13 | 1.401 (2) | C50—H50 | 0.9300 |
C9—C10 | 1.391 (3) | C51—C52 | 1.404 (3) |
C9—H9 | 0.9300 | C51—H51 | 0.9300 |
C10—C11 | 1.403 (3) | C52—C53 | 1.398 (3) |
C10—C18 | 1.527 (3) | C52—C58 | 1.533 (3) |
C11—C12 | 1.389 (3) | C53—H53 | 0.9300 |
C11—H11 | 0.9300 | C54—C57 | 1.520 (3) |
C12—C13 | 1.382 (3) | C54—C55 | 1.533 (3) |
C12—H12 | 0.9300 | C54—C56 | 1.538 (3) |
C14—C15 | 1.528 (3) | C55—H55A | 0.9600 |
C14—C16 | 1.532 (3) | C55—H55B | 0.9600 |
C14—C17 | 1.541 (3) | C55—H55C | 0.9600 |
C15—H15A | 0.9600 | C56—H56A | 0.9600 |
C15—H15B | 0.9600 | C56—H56B | 0.9600 |
C15—H15C | 0.9600 | C56—H56C | 0.9600 |
C16—H16A | 0.9600 | C57—H57A | 0.9600 |
C16—H16B | 0.9600 | C57—H57B | 0.9600 |
C16—H16C | 0.9600 | C57—H57C | 0.9600 |
C17—H17A | 0.9600 | C58—C59 | 1.528 (3) |
C17—H17B | 0.9600 | C58—C60 | 1.533 (3) |
C17—H17C | 0.9600 | C58—C61 | 1.538 (2) |
C18—C20 | 1.508 (3) | C59—H59A | 0.9600 |
C18—C19 | 1.514 (3) | C59—H59B | 0.9600 |
C18—C21 | 1.520 (3) | C59—H59C | 0.9600 |
C19—H19A | 0.9600 | C60—H60A | 0.9600 |
C19—H19B | 0.9600 | C60—H60B | 0.9600 |
C19—H19C | 0.9600 | C60—H60C | 0.9600 |
C20—H20A | 0.9600 | C61—H61A | 0.9600 |
C20—H20B | 0.9600 | C61—H61B | 0.9600 |
C20—H20C | 0.9600 | C61—H61C | 0.9600 |
C21—H21A | 0.9600 | C62—C63 | 1.379 (3) |
C21—H21B | 0.9600 | C62—C67 | 1.398 (3) |
C21—H21C | 0.9600 | C63—C64 | 1.388 (3) |
C22—C23 | 1.384 (3) | C63—H63 | 0.9300 |
C22—C27 | 1.398 (3) | C64—C65 | 1.387 (3) |
C23—C24 | 1.385 (3) | C64—H64 | 0.9300 |
C23—H23 | 0.9300 | C65—C66 | 1.384 (3) |
C24—C25 | 1.385 (3) | C65—H65 | 0.9300 |
C24—H24 | 0.9300 | C66—C67 | 1.389 (3) |
C25—C26 | 1.388 (3) | C66—H66 | 0.9300 |
C25—H25 | 0.9300 | C67—C69 | 1.467 (3) |
C26—C27 | 1.384 (3) | C68—C73 | 1.379 (3) |
C26—H26 | 0.9300 | C68—C69 | 1.395 (3) |
C27—C29 | 1.468 (3) | C69—C70 | 1.389 (3) |
C28—C33 | 1.370 (3) | C70—C71 | 1.383 (3) |
C28—C29 | 1.402 (3) | C70—H70 | 0.9300 |
C29—C30 | 1.380 (3) | C71—C72 | 1.393 (3) |
C30—C31 | 1.386 (3) | C71—H71 | 0.9300 |
C30—H30 | 0.9300 | C72—C73 | 1.392 (3) |
C31—C32 | 1.401 (3) | C73—H73 | 0.9300 |
C31—H31 | 0.9300 | C74—C75 | 1.391 (3) |
C32—C33 | 1.392 (3) | C74—C79 | 1.391 (3) |
C33—H33 | 0.9300 | C75—C76 | 1.386 (3) |
C34—C35 | 1.390 (3) | C75—H75 | 0.9300 |
C34—C39 | 1.392 (3) | C76—C77 | 1.380 (3) |
C35—C36 | 1.379 (3) | C76—H76 | 0.9300 |
C35—H35 | 0.9300 | C77—C78 | 1.382 (3) |
C36—C37 | 1.373 (3) | C77—H77 | 0.9300 |
C36—H36 | 0.9300 | C78—C79 | 1.383 (3) |
C37—C38 | 1.380 (3) | C78—H78 | 0.9300 |
C37—H37 | 0.9300 | C79—H79 | 0.9300 |
C34—N1—C32 | 128.47 (18) | C38—C39—C34 | 120.4 (2) |
C34—N1—H1 | 115.8 | C38—C39—H39 | 119.8 |
C32—N1—H1 | 115.8 | C34—C39—H39 | 119.8 |
C74—N2—C72 | 126.98 (17) | C42—C41—C48 | 101.17 (15) |
C74—N2—H2 | 116.5 | C42—C41—C68 | 113.60 (15) |
C72—N2—H2 | 116.5 | C48—C41—C68 | 114.56 (17) |
C28—C1—C8 | 115.62 (16) | C42—C41—C62 | 112.73 (17) |
C28—C1—C22 | 101.36 (16) | C48—C41—C62 | 114.27 (15) |
C8—C1—C22 | 115.51 (16) | C68—C41—C62 | 101.10 (16) |
C28—C1—C2 | 108.37 (16) | C43—C42—C47 | 121.18 (18) |
C8—C1—C2 | 101.32 (15) | C43—C42—C41 | 127.93 (18) |
C22—C1—C2 | 115.04 (15) | C47—C42—C41 | 110.88 (17) |
C3—C2—C7 | 121.45 (17) | C42—C43—C44 | 120.74 (18) |
C3—C2—C1 | 127.99 (18) | C42—C43—H43 | 119.6 |
C7—C2—C1 | 110.19 (17) | C44—C43—H43 | 119.6 |
C2—C3—C4 | 120.26 (19) | C45—C44—C43 | 117.37 (18) |
C2—C3—H3 | 119.9 | C45—C44—C54 | 123.28 (18) |
C4—C3—H3 | 119.9 | C43—C44—C54 | 119.32 (18) |
C3—C4—C5 | 117.20 (19) | C46—C45—C44 | 122.40 (19) |
C3—C4—C14 | 123.17 (19) | C46—C45—H45 | 118.8 |
C5—C4—C14 | 119.61 (17) | C44—C45—H45 | 118.8 |
C6—C5—C4 | 122.74 (18) | C47—C46—C45 | 119.30 (19) |
C6—C5—H5 | 118.6 | C47—C46—H46 | 120.3 |
C4—C5—H5 | 118.6 | C45—C46—H46 | 120.3 |
C5—C6—C7 | 118.9 (2) | C46—C47—C42 | 118.95 (18) |
C5—C6—H6 | 120.6 | C46—C47—C49 | 132.76 (19) |
C7—C6—H6 | 120.6 | C42—C47—C49 | 108.25 (17) |
C2—C7—C6 | 119.47 (19) | C53—C48—C49 | 121.23 (18) |
C2—C7—C13 | 109.14 (17) | C53—C48—C41 | 127.86 (18) |
C6—C7—C13 | 131.21 (19) | C49—C48—C41 | 110.89 (17) |
C9—C8—C13 | 120.46 (18) | C48—C49—C50 | 119.38 (19) |
C9—C8—C1 | 129.05 (18) | C48—C49—C47 | 108.74 (17) |
C13—C8—C1 | 110.49 (16) | C50—C49—C47 | 131.85 (19) |
C8—C9—C10 | 121.06 (18) | C51—C50—C49 | 118.9 (2) |
C8—C9—H9 | 119.5 | C51—C50—H50 | 120.5 |
C10—C9—H9 | 119.5 | C49—C50—H50 | 120.5 |
C9—C10—C11 | 117.42 (18) | C50—C51—C52 | 122.79 (19) |
C9—C10—C18 | 122.76 (18) | C50—C51—H51 | 118.6 |
C11—C10—C18 | 119.78 (18) | C52—C51—H51 | 118.6 |
C12—C11—C10 | 122.29 (19) | C53—C52—C51 | 117.23 (19) |
C12—C11—H11 | 118.9 | C53—C52—C58 | 123.03 (19) |
C10—C11—H11 | 118.9 | C51—C52—C58 | 119.74 (18) |
C13—C12—C11 | 119.06 (19) | C48—C53—C52 | 120.39 (19) |
C13—C12—H12 | 120.5 | C48—C53—H53 | 119.8 |
C11—C12—H12 | 120.5 | C52—C53—H53 | 119.8 |
C12—C13—C8 | 119.69 (18) | C57—C54—C44 | 112.52 (17) |
C12—C13—C7 | 131.44 (18) | C57—C54—C55 | 108.38 (17) |
C8—C13—C7 | 108.85 (17) | C44—C54—C55 | 109.98 (17) |
C15—C14—C16 | 109.35 (18) | C57—C54—C56 | 108.27 (18) |
C15—C14—C4 | 112.22 (17) | C44—C54—C56 | 109.35 (16) |
C16—C14—C4 | 109.21 (18) | C55—C54—C56 | 108.24 (17) |
C15—C14—C17 | 107.09 (18) | C54—C55—H55A | 109.5 |
C16—C14—C17 | 108.93 (17) | C54—C55—H55B | 109.5 |
C4—C14—C17 | 109.96 (17) | H55A—C55—H55B | 109.5 |
C14—C15—H15A | 109.5 | C54—C55—H55C | 109.5 |
C14—C15—H15B | 109.5 | H55A—C55—H55C | 109.5 |
H15A—C15—H15B | 109.5 | H55B—C55—H55C | 109.5 |
C14—C15—H15C | 109.5 | C54—C56—H56A | 109.5 |
H15A—C15—H15C | 109.5 | C54—C56—H56B | 109.5 |
H15B—C15—H15C | 109.5 | H56A—C56—H56B | 109.5 |
C14—C16—H16A | 109.5 | C54—C56—H56C | 109.5 |
C14—C16—H16B | 109.5 | H56A—C56—H56C | 109.5 |
H16A—C16—H16B | 109.5 | H56B—C56—H56C | 109.5 |
C14—C16—H16C | 109.5 | C54—C57—H57A | 109.5 |
H16A—C16—H16C | 109.5 | C54—C57—H57B | 109.5 |
H16B—C16—H16C | 109.5 | H57A—C57—H57B | 109.5 |
C14—C17—H17A | 109.5 | C54—C57—H57C | 109.5 |
C14—C17—H17B | 109.5 | H57A—C57—H57C | 109.5 |
H17A—C17—H17B | 109.5 | H57B—C57—H57C | 109.5 |
C14—C17—H17C | 109.5 | C59—C58—C52 | 112.05 (17) |
H17A—C17—H17C | 109.5 | C59—C58—C60 | 108.16 (17) |
H17B—C17—H17C | 109.5 | C52—C58—C60 | 109.46 (16) |
C20—C18—C19 | 108.8 (2) | C59—C58—C61 | 108.33 (17) |
C20—C18—C21 | 107.3 (2) | C52—C58—C61 | 109.93 (17) |
C19—C18—C21 | 108.2 (2) | C60—C58—C61 | 108.84 (17) |
C20—C18—C10 | 112.24 (18) | C58—C59—H59A | 109.5 |
C19—C18—C10 | 108.76 (18) | C58—C59—H59B | 109.5 |
C21—C18—C10 | 111.43 (18) | H59A—C59—H59B | 109.5 |
C18—C19—H19A | 109.5 | C58—C59—H59C | 109.5 |
C18—C19—H19B | 109.5 | H59A—C59—H59C | 109.5 |
H19A—C19—H19B | 109.5 | H59B—C59—H59C | 109.5 |
C18—C19—H19C | 109.5 | C58—C60—H60A | 109.5 |
H19A—C19—H19C | 109.5 | C58—C60—H60B | 109.5 |
H19B—C19—H19C | 109.5 | H60A—C60—H60B | 109.5 |
C18—C20—H20A | 109.5 | C58—C60—H60C | 109.5 |
C18—C20—H20B | 109.5 | H60A—C60—H60C | 109.5 |
H20A—C20—H20B | 109.5 | H60B—C60—H60C | 109.5 |
C18—C20—H20C | 109.5 | C58—C61—H61A | 109.5 |
H20A—C20—H20C | 109.5 | C58—C61—H61B | 109.5 |
H20B—C20—H20C | 109.5 | H61A—C61—H61B | 109.5 |
C18—C21—H21A | 109.5 | C58—C61—H61C | 109.5 |
C18—C21—H21B | 109.5 | H61A—C61—H61C | 109.5 |
H21A—C21—H21B | 109.5 | H61B—C61—H61C | 109.5 |
C18—C21—H21C | 109.5 | C63—C62—C67 | 120.82 (19) |
H21A—C21—H21C | 109.5 | C63—C62—C41 | 128.42 (18) |
H21B—C21—H21C | 109.5 | C67—C62—C41 | 110.71 (17) |
C23—C22—C27 | 120.73 (18) | C62—C63—C64 | 118.7 (2) |
C23—C22—C1 | 128.71 (19) | C62—C63—H63 | 120.7 |
C27—C22—C1 | 110.56 (18) | C64—C63—H63 | 120.7 |
C22—C23—C24 | 119.1 (2) | C65—C64—C63 | 120.8 (2) |
C22—C23—H23 | 120.4 | C65—C64—H64 | 119.6 |
C24—C23—H23 | 120.4 | C63—C64—H64 | 119.6 |
C23—C24—C25 | 120.4 (2) | C66—C65—C64 | 120.6 (2) |
C23—C24—H24 | 119.8 | C66—C65—H65 | 119.7 |
C25—C24—H24 | 119.8 | C64—C65—H65 | 119.7 |
C24—C25—C26 | 120.6 (2) | C65—C66—C67 | 118.90 (19) |
C24—C25—H25 | 119.7 | C65—C66—H66 | 120.5 |
C26—C25—H25 | 119.7 | C67—C66—H66 | 120.5 |
C27—C26—C25 | 119.3 (2) | C66—C67—C62 | 120.15 (19) |
C27—C26—H26 | 120.3 | C66—C67—C69 | 131.28 (19) |
C25—C26—H26 | 120.3 | C62—C67—C69 | 108.52 (17) |
C26—C27—C22 | 119.8 (2) | C73—C68—C69 | 121.38 (19) |
C26—C27—C29 | 131.5 (2) | C73—C68—C41 | 127.84 (18) |
C22—C27—C29 | 108.69 (17) | C69—C68—C41 | 110.79 (17) |
C33—C28—C29 | 121.56 (19) | C70—C69—C68 | 119.12 (19) |
C33—C28—C1 | 127.30 (18) | C70—C69—C67 | 132.00 (19) |
C29—C28—C1 | 110.82 (17) | C68—C69—C67 | 108.82 (17) |
C30—C29—C28 | 118.62 (19) | C71—C70—C69 | 119.71 (19) |
C30—C29—C27 | 133.26 (19) | C71—C70—H70 | 120.1 |
C28—C29—C27 | 108.12 (18) | C69—C70—H70 | 120.1 |
C29—C30—C31 | 120.2 (2) | C70—C71—C72 | 120.95 (19) |
C29—C30—H30 | 119.9 | C70—C71—H71 | 119.5 |
C31—C30—H30 | 119.9 | C72—C71—H71 | 119.5 |
C30—C31—C32 | 120.9 (2) | C73—C72—C71 | 119.46 (19) |
C30—C31—H31 | 119.6 | C73—C72—N2 | 118.86 (18) |
C32—C31—H31 | 119.6 | C71—C72—N2 | 121.65 (18) |
C33—C32—N1 | 118.05 (18) | C68—C73—C72 | 119.37 (19) |
C33—C32—C31 | 118.71 (19) | C68—C73—H73 | 120.3 |
N1—C32—C31 | 123.19 (19) | C72—C73—H73 | 120.3 |
C28—C33—C32 | 119.95 (19) | C75—C74—C79 | 118.4 (2) |
C28—C33—H33 | 120.0 | C75—C74—N2 | 118.86 (19) |
C32—C33—H33 | 120.0 | C79—C74—N2 | 122.68 (18) |
N1—C34—C35 | 123.41 (19) | C76—C75—C74 | 120.5 (2) |
N1—C34—C39 | 118.06 (19) | C76—C75—H75 | 119.7 |
C35—C34—C39 | 118.5 (2) | C74—C75—H75 | 119.7 |
C36—C35—C34 | 120.1 (2) | C77—C76—C75 | 120.6 (2) |
C36—C35—H35 | 120.0 | C77—C76—H76 | 119.7 |
C34—C35—H35 | 120.0 | C75—C76—H76 | 119.7 |
C37—C36—C35 | 121.2 (2) | C76—C77—C78 | 119.2 (2) |
C37—C36—H36 | 119.4 | C76—C77—H77 | 120.4 |
C35—C36—H36 | 119.4 | C78—C77—H77 | 120.4 |
C36—C37—C38 | 118.7 (2) | C77—C78—C79 | 120.5 (2) |
C36—C37—H37 | 120.6 | C77—C78—H78 | 119.7 |
C38—C37—H37 | 120.6 | C79—C78—H78 | 119.7 |
C39—C38—C37 | 121.0 (2) | C78—C79—C74 | 120.73 (19) |
C39—C38—H38 | 119.5 | C78—C79—H79 | 119.6 |
C37—C38—H38 | 119.5 | C74—C79—H79 | 119.6 |
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