Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806037032/cv2111sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806037032/cv2111Isup2.hkl |
CCDC reference: 624187
Key indicators
- Single-crystal X-ray study
- T = 90 K
- Mean (C-C) = 0.003 Å
- R factor = 0.060
- wR factor = 0.169
- Data-to-parameter ratio = 18.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT411_ALERT_2_C Short Inter H...H Contact H25 .. H33A .. 2.13 Ang.
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 28.32 From the CIF: _reflns_number_total 12973 From the CIF: _diffrn_reflns_limit_ max hkl 10. 38. 23. From the CIF: _diffrn_reflns_limit_ min hkl -10. -46. -12. TEST1: Expected hkl limits for theta max Calculated maximum hkl 11. 48. 23. Calculated minimum hkl -11. -48. -23.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 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 0 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
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); 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: SHELXL97.
C20H26N6 | F(000) = 2256 |
Mr = 350.47 | Dx = 1.274 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 8.4589 (12) Å | Cell parameters from 3205 reflections |
b = 36.168 (5) Å | θ = 2.3–28.0° |
c = 17.943 (2) Å | µ = 0.08 mm−1 |
β = 92.642 (2)° | T = 90 K |
V = 5483.5 (13) Å3 | Block, pink |
Z = 12 | 0.40 × 0.20 × 0.18 mm |
Bruker SMART 1000 CCD area-detector diffractometer | 7208 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.068 |
Graphite monochromator | θmax = 28.3°, θmin = 1.1° |
φ and ω scans | h = −10→10 |
33635 measured reflections | k = −46→38 |
12973 independent reflections | l = −12→23 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.169 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0468P)2 + 0.0265P] where P = (Fo2 + 2Fc2)/3 |
12973 reflections | (Δ/σ)max = 0.001 |
715 parameters | Δρmax = 0.30 e Å−3 |
0 restraints | Δρmin = −0.33 e Å−3 |
Experimental. IR (KBr, cm-1): 3420 (N—CH3), 1600 (C=N); 1H NMR (400 MHz, CDCl3): 2.58 (12H, s, 4 x N—CH3), 3.24 (8H, s, 4 x N—CH2), 6.70 (2H, dd, J=7.3, 1.3 Hz, 2 x Ar—H), 7.19 (2H, dd, J=7.7, 2 x Ar—H), 7.29 (2H, dd, J=8.1, 1.1 Hz, 2 x Ar—H); 13C NMR (100 MHz, CDCl3): 34.9 (CH3), 48.5 (CH2), 117.9 (CH), 120.6 (CH), 124.6 (C), 125.5 (CH), 136.6 (C), 148.4 (C), 151.0 (C); Analysis calculated for C20H26N6: C 68.54, H 7.48, N 23.98%; found: C 68.48, H 7.46, N 24.01%. |
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 | ||
C1 | 0.1916 (3) | 0.12364 (6) | 0.32832 (12) | 0.0197 (5) | |
C2 | 0.3257 (3) | 0.12770 (6) | 0.28162 (11) | 0.0185 (5) | |
C3 | 0.4851 (3) | 0.11670 (6) | 0.30206 (12) | 0.0193 (5) | |
C4 | 0.6027 (3) | 0.12245 (6) | 0.25208 (12) | 0.0236 (5) | |
C5 | 0.5723 (3) | 0.13903 (6) | 0.18269 (13) | 0.0245 (5) | |
C6 | 0.4222 (3) | 0.14946 (6) | 0.16099 (12) | 0.0239 (5) | |
C7 | 0.2966 (3) | 0.14426 (6) | 0.20939 (12) | 0.0203 (5) | |
C8 | 0.1421 (3) | 0.15558 (6) | 0.18537 (12) | 0.0219 (5) | |
C9 | 0.0181 (3) | 0.15059 (6) | 0.23067 (12) | 0.0243 (6) | |
C10 | 0.0438 (3) | 0.13475 (6) | 0.30136 (12) | 0.0222 (5) | |
C11 | 0.2561 (3) | 0.11645 (6) | 0.45881 (12) | 0.0201 (5) | |
C12 | 0.2684 (3) | 0.18430 (6) | 0.44630 (13) | 0.0263 (6) | |
C13 | 0.3504 (3) | 0.15050 (7) | 0.56072 (13) | 0.0309 (6) | |
C14 | 0.3609 (3) | 0.10981 (7) | 0.58011 (12) | 0.0289 (6) | |
C15 | 0.2600 (3) | 0.05395 (6) | 0.51198 (13) | 0.0265 (6) | |
C16 | 0.6335 (3) | 0.10545 (6) | 0.41453 (12) | 0.0204 (5) | |
C17 | 0.6807 (3) | 0.04139 (6) | 0.45106 (13) | 0.0285 (6) | |
C18 | 0.8400 (3) | 0.09385 (7) | 0.50105 (13) | 0.0289 (6) | |
C19 | 0.8233 (3) | 0.13518 (7) | 0.49149 (13) | 0.0289 (6) | |
C20 | 0.6617 (3) | 0.17417 (6) | 0.40298 (13) | 0.0281 (6) | |
C21 | 0.4391 (3) | 0.22899 (6) | 0.64914 (12) | 0.0214 (5) | |
C22 | 0.5700 (3) | 0.24098 (6) | 0.60592 (12) | 0.0212 (5) | |
C23 | 0.7280 (3) | 0.22552 (6) | 0.61157 (12) | 0.0232 (5) | |
C24 | 0.8424 (3) | 0.23934 (7) | 0.56641 (13) | 0.0308 (6) | |
C25 | 0.8115 (3) | 0.26864 (7) | 0.51702 (13) | 0.0332 (6) | |
C26 | 0.6645 (3) | 0.28357 (7) | 0.51006 (13) | 0.0299 (6) | |
C27 | 0.5413 (3) | 0.27026 (6) | 0.55316 (12) | 0.0231 (5) | |
C28 | 0.3892 (3) | 0.28654 (7) | 0.54481 (13) | 0.0270 (6) | |
C29 | 0.2678 (3) | 0.27391 (7) | 0.58440 (13) | 0.0291 (6) | |
C30 | 0.2923 (3) | 0.24480 (7) | 0.63512 (13) | 0.0275 (6) | |
C31 | 0.5222 (3) | 0.20027 (6) | 0.76357 (13) | 0.0231 (5) | |
C32 | 0.5296 (3) | 0.26607 (7) | 0.79817 (14) | 0.0350 (6) | |
C33 | 0.6541 (3) | 0.21700 (7) | 0.87543 (13) | 0.0342 (6) | |
C34 | 0.6526 (3) | 0.17528 (7) | 0.86889 (14) | 0.0352 (7) | |
C35 | 0.5244 (3) | 0.13274 (7) | 0.77254 (14) | 0.0341 (6) | |
C36 | 0.8796 (3) | 0.19397 (6) | 0.70515 (13) | 0.0237 (5) | |
C37 | 0.9125 (3) | 0.12697 (7) | 0.69445 (14) | 0.0363 (7) | |
C38 | 1.0825 (3) | 0.16672 (7) | 0.77755 (14) | 0.0345 (6) | |
C39 | 1.0748 (3) | 0.20744 (7) | 0.79726 (14) | 0.0318 (6) | |
C40 | 0.9255 (3) | 0.26049 (6) | 0.74263 (13) | 0.0287 (6) | |
C41 | 0.7665 (3) | 0.06384 (6) | 0.88973 (12) | 0.0196 (5) | |
C42 | 0.9272 (3) | 0.07610 (6) | 0.90434 (12) | 0.0185 (5) | |
C43 | 1.0584 (3) | 0.06739 (6) | 0.85834 (12) | 0.0203 (5) | |
C44 | 1.2067 (3) | 0.08131 (6) | 0.87736 (13) | 0.0253 (5) | |
C45 | 1.2363 (3) | 0.10308 (7) | 0.94100 (13) | 0.0260 (6) | |
C46 | 1.1169 (3) | 0.11115 (6) | 0.98657 (13) | 0.0248 (5) | |
C47 | 0.9616 (3) | 0.09810 (6) | 0.96960 (12) | 0.0206 (5) | |
C48 | 0.8394 (3) | 0.10673 (6) | 1.01858 (12) | 0.0225 (5) | |
C49 | 0.6892 (3) | 0.09427 (6) | 1.00399 (12) | 0.0246 (5) | |
C50 | 0.6531 (3) | 0.07305 (6) | 0.94033 (12) | 0.0228 (5) | |
C51 | 0.6342 (3) | 0.01778 (6) | 0.81598 (12) | 0.0182 (5) | |
C52 | 0.6902 (3) | −0.01762 (7) | 0.93420 (12) | 0.0260 (6) | |
C53 | 0.5192 (3) | −0.03992 (6) | 0.82809 (12) | 0.0239 (5) | |
C54 | 0.4528 (3) | −0.02205 (6) | 0.75704 (13) | 0.0253 (5) | |
C55 | 0.5190 (3) | 0.03673 (7) | 0.69501 (12) | 0.0278 (6) | |
C56 | 1.0207 (2) | 0.01324 (6) | 0.78321 (12) | 0.0198 (5) | |
C57 | 0.9420 (3) | 0.01926 (7) | 0.65076 (12) | 0.0297 (6) | |
C58 | 0.9462 (3) | −0.04053 (6) | 0.72063 (12) | 0.0257 (6) | |
C59 | 1.0120 (3) | −0.05048 (6) | 0.79784 (12) | 0.0258 (6) | |
C60 | 1.1048 (3) | −0.01248 (6) | 0.90673 (12) | 0.0250 (5) | |
N1 | 0.1990 (2) | 0.10467 (5) | 0.39623 (10) | 0.0204 (4) | |
N2 | 0.3233 (2) | 0.14997 (5) | 0.47970 (10) | 0.0245 (5) | |
N3 | 0.2584 (2) | 0.09370 (5) | 0.52120 (10) | 0.0223 (4) | |
N4 | 0.5214 (2) | 0.09662 (5) | 0.36723 (10) | 0.0199 (4) | |
N5 | 0.6880 (2) | 0.08032 (5) | 0.46856 (10) | 0.0240 (5) | |
N6 | 0.7200 (2) | 0.13770 (5) | 0.42398 (10) | 0.0230 (4) | |
N7 | 0.4479 (2) | 0.19966 (5) | 0.69992 (10) | 0.0237 (5) | |
N8 | 0.5972 (2) | 0.22920 (5) | 0.80148 (10) | 0.0257 (5) | |
N9 | 0.5387 (2) | 0.16902 (6) | 0.80681 (11) | 0.0291 (5) | |
N10 | 0.7643 (2) | 0.19481 (5) | 0.65627 (10) | 0.0242 (5) | |
N11 | 0.9306 (2) | 0.16101 (5) | 0.73754 (11) | 0.0283 (5) | |
N12 | 0.9716 (2) | 0.22207 (5) | 0.73632 (10) | 0.0258 (5) | |
N13 | 0.7198 (2) | 0.04685 (5) | 0.82261 (10) | 0.0205 (4) | |
N14 | 0.5937 (2) | −0.00871 (5) | 0.86736 (10) | 0.0210 (4) | |
N15 | 0.5657 (2) | 0.00775 (5) | 0.74716 (10) | 0.0208 (4) | |
N16 | 1.0418 (2) | 0.04798 (5) | 0.79039 (10) | 0.0206 (4) | |
N17 | 1.0022 (2) | −0.00272 (5) | 0.71334 (10) | 0.0223 (4) | |
N18 | 1.0139 (2) | −0.01470 (5) | 0.83588 (10) | 0.0212 (4) | |
H4 | 0.7077 | 0.1148 | 0.2655 | 0.028* | |
H5 | 0.6565 | 0.1431 | 0.1504 | 0.029* | |
H6 | 0.4019 | 0.1602 | 0.1132 | 0.029* | |
H8 | 0.1246 | 0.1667 | 0.1377 | 0.026* | |
H9 | −0.0856 | 0.1579 | 0.2141 | 0.029* | |
H10 | −0.0439 | 0.1315 | 0.3319 | 0.027* | |
H12A | 0.1581 | 0.1886 | 0.4584 | 0.032* | |
H12B | 0.2757 | 0.1829 | 0.3920 | 0.032* | |
H12C | 0.3343 | 0.2047 | 0.4658 | 0.032* | |
H13A | 0.2615 | 0.1625 | 0.5853 | 0.037* | |
H13B | 0.4500 | 0.1635 | 0.5753 | 0.037* | |
H14A | 0.4707 | 0.1005 | 0.5782 | 0.035* | |
H14B | 0.3208 | 0.1048 | 0.6301 | 0.035* | |
H15A | 0.3687 | 0.0456 | 0.5055 | 0.032* | |
H15B | 0.1936 | 0.0472 | 0.4679 | 0.032* | |
H15C | 0.2186 | 0.0422 | 0.5563 | 0.032* | |
H17A | 0.5778 | 0.0356 | 0.4265 | 0.034* | |
H17B | 0.7651 | 0.0351 | 0.4176 | 0.034* | |
H17C | 0.6944 | 0.0270 | 0.4972 | 0.034* | |
H18A | 0.9301 | 0.0842 | 0.4736 | 0.035* | |
H18B | 0.8541 | 0.0870 | 0.5544 | 0.035* | |
H19A | 0.7737 | 0.1466 | 0.5348 | 0.035* | |
H19B | 0.9270 | 0.1470 | 0.4844 | 0.035* | |
H20A | 0.5661 | 0.1717 | 0.3704 | 0.034* | |
H20B | 0.6367 | 0.1880 | 0.4479 | 0.034* | |
H20C | 0.7431 | 0.1874 | 0.3764 | 0.034* | |
H24 | 0.9450 | 0.2286 | 0.5691 | 0.037* | |
H25 | 0.8938 | 0.2781 | 0.4882 | 0.040* | |
H26 | 0.6443 | 0.3032 | 0.4758 | 0.036* | |
H28 | 0.3721 | 0.3065 | 0.5111 | 0.032* | |
H29 | 0.1659 | 0.2848 | 0.5778 | 0.035* | |
H30 | 0.2048 | 0.2356 | 0.6608 | 0.033* | |
H32A | 0.4368 | 0.2670 | 0.8289 | 0.042* | |
H32B | 0.4978 | 0.2721 | 0.7464 | 0.042* | |
H32C | 0.6085 | 0.2840 | 0.8171 | 0.042* | |
H33A | 0.5828 | 0.2255 | 0.9142 | 0.041* | |
H33B | 0.7623 | 0.2263 | 0.8876 | 0.041* | |
H34A | 0.7585 | 0.1656 | 0.8577 | 0.042* | |
H34B | 0.6176 | 0.1636 | 0.9152 | 0.042* | |
H35A | 0.4209 | 0.1221 | 0.7826 | 0.041* | |
H35B | 0.5343 | 0.1350 | 0.7185 | 0.041* | |
H35C | 0.6083 | 0.1166 | 0.7933 | 0.041* | |
H37A | 0.9947 | 0.1258 | 0.6578 | 0.044* | |
H37B | 0.8080 | 0.1266 | 0.6685 | 0.044* | |
H37C | 0.9227 | 0.1057 | 0.7281 | 0.044* | |
H38A | 1.1718 | 0.1615 | 0.7454 | 0.041* | |
H38B | 1.0926 | 0.1511 | 0.8229 | 0.041* | |
H39A | 1.0282 | 0.2112 | 0.8463 | 0.038* | |
H39B | 1.1809 | 0.2190 | 0.7979 | 0.038* | |
H40A | 0.8977 | 0.2657 | 0.7940 | 0.034* | |
H40B | 0.8339 | 0.2654 | 0.7086 | 0.034* | |
H40C | 1.0138 | 0.2764 | 0.7295 | 0.034* | |
H44 | 1.2916 | 0.0759 | 0.8462 | 0.030* | |
H45 | 1.3399 | 0.1122 | 0.9524 | 0.031* | |
H46 | 1.1378 | 0.1256 | 1.0301 | 0.030* | |
H48 | 0.8627 | 0.1213 | 1.0618 | 0.027* | |
H49 | 0.6085 | 0.1000 | 1.0373 | 0.030* | |
H50 | 0.5475 | 0.0646 | 0.9313 | 0.027* | |
H52A | 0.7556 | 0.0038 | 0.9488 | 0.031* | |
H52B | 0.7587 | −0.0387 | 0.9241 | 0.031* | |
H52C | 0.6213 | −0.0239 | 0.9748 | 0.031* | |
H53A | 0.4342 | −0.0509 | 0.8571 | 0.029* | |
H53B | 0.5977 | −0.0593 | 0.8173 | 0.029* | |
H54A | 0.4511 | −0.0396 | 0.7146 | 0.030* | |
H54B | 0.3447 | −0.0124 | 0.7632 | 0.030* | |
H55A | 0.5991 | 0.0563 | 0.6970 | 0.033* | |
H55B | 0.4168 | 0.0470 | 0.7083 | 0.033* | |
H55C | 0.5096 | 0.0265 | 0.6444 | 0.033* | |
H57A | 0.9865 | 0.0442 | 0.6545 | 0.036* | |
H57B | 0.8263 | 0.0206 | 0.6515 | 0.036* | |
H57C | 0.9724 | 0.0078 | 0.6041 | 0.036* | |
H58A | 0.9891 | −0.0568 | 0.6821 | 0.031* | |
H58B | 0.8292 | −0.0418 | 0.7175 | 0.031* | |
H59A | 0.9427 | −0.0684 | 0.8224 | 0.031* | |
H59B | 1.1199 | −0.0610 | 0.7961 | 0.031* | |
H60A | 1.2180 | −0.0115 | 0.8974 | 0.030* | |
H60B | 1.0747 | 0.0099 | 0.9335 | 0.030* | |
H60C | 1.0830 | −0.0343 | 0.9370 | 0.030* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0241 (13) | 0.0171 (12) | 0.0174 (12) | −0.0017 (10) | −0.0040 (9) | −0.0018 (9) |
C2 | 0.0227 (12) | 0.0168 (12) | 0.0154 (12) | −0.0024 (9) | −0.0059 (9) | 0.0019 (9) |
C3 | 0.0217 (12) | 0.0152 (12) | 0.0204 (12) | −0.0046 (9) | −0.0040 (10) | −0.0003 (9) |
C4 | 0.0209 (13) | 0.0255 (14) | 0.0240 (13) | −0.0003 (10) | −0.0049 (10) | −0.0038 (10) |
C5 | 0.0260 (13) | 0.0257 (14) | 0.0217 (13) | −0.0030 (11) | 0.0007 (10) | −0.0046 (10) |
C6 | 0.0313 (14) | 0.0207 (13) | 0.0191 (13) | −0.0027 (11) | −0.0049 (10) | −0.0012 (9) |
C7 | 0.0257 (13) | 0.0162 (12) | 0.0183 (12) | −0.0031 (10) | −0.0049 (10) | 0.0002 (9) |
C8 | 0.0268 (13) | 0.0201 (13) | 0.0179 (12) | −0.0007 (10) | −0.0088 (10) | 0.0023 (9) |
C9 | 0.0225 (13) | 0.0241 (14) | 0.0251 (14) | 0.0017 (10) | −0.0109 (10) | 0.0003 (10) |
C10 | 0.0208 (12) | 0.0220 (13) | 0.0233 (13) | −0.0006 (10) | −0.0039 (10) | −0.0034 (10) |
C11 | 0.0188 (12) | 0.0211 (13) | 0.0202 (12) | 0.0023 (10) | −0.0027 (9) | −0.0006 (9) |
C12 | 0.0332 (14) | 0.0184 (13) | 0.0269 (14) | 0.0023 (11) | −0.0043 (11) | −0.0003 (10) |
C13 | 0.0428 (16) | 0.0271 (15) | 0.0219 (14) | 0.0011 (12) | −0.0069 (12) | −0.0018 (10) |
C14 | 0.0371 (15) | 0.0291 (15) | 0.0195 (13) | −0.0006 (12) | −0.0087 (11) | 0.0005 (10) |
C15 | 0.0308 (14) | 0.0197 (13) | 0.0283 (14) | −0.0022 (11) | −0.0036 (11) | 0.0046 (10) |
C16 | 0.0201 (12) | 0.0200 (13) | 0.0208 (12) | 0.0019 (10) | −0.0017 (10) | 0.0007 (9) |
C17 | 0.0349 (15) | 0.0210 (14) | 0.0290 (14) | 0.0042 (11) | −0.0067 (11) | 0.0022 (10) |
C18 | 0.0289 (14) | 0.0293 (15) | 0.0278 (14) | 0.0042 (11) | −0.0092 (11) | −0.0001 (11) |
C19 | 0.0280 (14) | 0.0319 (15) | 0.0255 (14) | −0.0023 (11) | −0.0128 (11) | −0.0006 (11) |
C20 | 0.0320 (14) | 0.0213 (14) | 0.0303 (14) | −0.0006 (11) | −0.0063 (11) | −0.0001 (10) |
C21 | 0.0262 (13) | 0.0158 (12) | 0.0215 (13) | −0.0028 (10) | −0.0078 (10) | −0.0010 (9) |
C22 | 0.0248 (13) | 0.0173 (12) | 0.0204 (12) | 0.0013 (10) | −0.0094 (10) | −0.0026 (9) |
C23 | 0.0284 (13) | 0.0214 (13) | 0.0194 (12) | −0.0017 (10) | −0.0049 (10) | −0.0020 (10) |
C24 | 0.0268 (14) | 0.0352 (16) | 0.0299 (15) | 0.0009 (12) | −0.0037 (11) | −0.0017 (11) |
C25 | 0.0366 (15) | 0.0386 (17) | 0.0242 (14) | −0.0084 (13) | 0.0009 (11) | −0.0007 (11) |
C26 | 0.0415 (16) | 0.0259 (14) | 0.0214 (13) | −0.0043 (12) | −0.0074 (11) | 0.0030 (10) |
C27 | 0.0318 (14) | 0.0194 (13) | 0.0172 (12) | −0.0011 (10) | −0.0090 (10) | −0.0060 (9) |
C28 | 0.0355 (15) | 0.0201 (13) | 0.0241 (13) | 0.0029 (11) | −0.0129 (11) | −0.0007 (10) |
C29 | 0.0278 (14) | 0.0279 (14) | 0.0306 (14) | 0.0099 (11) | −0.0120 (11) | −0.0044 (11) |
C30 | 0.0247 (13) | 0.0277 (15) | 0.0294 (14) | 0.0030 (11) | −0.0067 (11) | −0.0036 (11) |
C31 | 0.0228 (13) | 0.0215 (13) | 0.0248 (13) | 0.0011 (10) | −0.0020 (10) | 0.0011 (10) |
C32 | 0.0414 (16) | 0.0277 (15) | 0.0349 (15) | 0.0037 (12) | −0.0078 (12) | −0.0060 (11) |
C33 | 0.0422 (16) | 0.0404 (17) | 0.0194 (13) | 0.0016 (13) | −0.0045 (12) | 0.0016 (11) |
C34 | 0.0396 (16) | 0.0389 (17) | 0.0260 (15) | −0.0004 (13) | −0.0085 (12) | 0.0094 (11) |
C35 | 0.0373 (16) | 0.0247 (15) | 0.0402 (16) | −0.0038 (12) | −0.0008 (12) | 0.0073 (11) |
C36 | 0.0252 (13) | 0.0227 (13) | 0.0229 (13) | 0.0032 (10) | −0.0023 (10) | −0.0001 (10) |
C37 | 0.0443 (17) | 0.0262 (15) | 0.0376 (16) | 0.0080 (13) | −0.0076 (13) | −0.0013 (12) |
C38 | 0.0332 (15) | 0.0364 (16) | 0.0330 (15) | 0.0072 (12) | −0.0091 (12) | 0.0041 (12) |
C39 | 0.0285 (14) | 0.0374 (16) | 0.0286 (14) | 0.0009 (12) | −0.0083 (11) | 0.0038 (11) |
C40 | 0.0315 (14) | 0.0245 (14) | 0.0294 (14) | −0.0017 (11) | −0.0038 (11) | −0.0030 (11) |
C41 | 0.0237 (13) | 0.0170 (12) | 0.0171 (12) | 0.0022 (10) | −0.0077 (10) | 0.0005 (9) |
C42 | 0.0218 (12) | 0.0136 (12) | 0.0194 (12) | 0.0027 (9) | −0.0070 (9) | −0.0004 (9) |
C43 | 0.0254 (13) | 0.0161 (12) | 0.0188 (12) | 0.0035 (10) | −0.0053 (10) | 0.0015 (9) |
C44 | 0.0231 (13) | 0.0244 (14) | 0.0283 (14) | 0.0008 (10) | −0.0008 (10) | −0.0009 (10) |
C45 | 0.0242 (13) | 0.0232 (14) | 0.0296 (14) | −0.0014 (10) | −0.0091 (11) | −0.0038 (10) |
C46 | 0.0295 (14) | 0.0202 (13) | 0.0238 (13) | 0.0012 (10) | −0.0083 (11) | −0.0057 (10) |
C47 | 0.0260 (13) | 0.0141 (12) | 0.0209 (12) | 0.0029 (10) | −0.0084 (10) | −0.0001 (9) |
C48 | 0.0302 (14) | 0.0175 (12) | 0.0190 (12) | 0.0029 (10) | −0.0061 (10) | −0.0043 (9) |
C49 | 0.0289 (14) | 0.0238 (13) | 0.0207 (13) | 0.0035 (11) | −0.0030 (10) | −0.0011 (10) |
C50 | 0.0216 (13) | 0.0211 (13) | 0.0250 (13) | −0.0002 (10) | −0.0061 (10) | 0.0001 (10) |
C51 | 0.0183 (12) | 0.0198 (13) | 0.0163 (12) | 0.0021 (10) | −0.0030 (9) | −0.0002 (9) |
C52 | 0.0300 (14) | 0.0234 (14) | 0.0237 (13) | −0.0023 (11) | −0.0087 (11) | 0.0030 (10) |
C53 | 0.0268 (13) | 0.0192 (13) | 0.0252 (13) | −0.0038 (10) | −0.0049 (10) | −0.0001 (10) |
C54 | 0.0248 (13) | 0.0221 (13) | 0.0283 (14) | −0.0044 (10) | −0.0067 (10) | −0.0046 (10) |
C55 | 0.0348 (15) | 0.0266 (14) | 0.0210 (13) | 0.0009 (11) | −0.0106 (11) | 0.0012 (10) |
C56 | 0.0168 (12) | 0.0234 (13) | 0.0188 (12) | 0.0000 (10) | −0.0030 (9) | 0.0008 (9) |
C57 | 0.0372 (15) | 0.0317 (15) | 0.0196 (13) | 0.0041 (12) | −0.0030 (11) | 0.0003 (10) |
C58 | 0.0288 (13) | 0.0211 (13) | 0.0268 (14) | −0.0023 (11) | −0.0022 (11) | −0.0041 (10) |
C59 | 0.0330 (14) | 0.0176 (13) | 0.0264 (14) | −0.0010 (10) | −0.0027 (11) | −0.0022 (10) |
C60 | 0.0321 (14) | 0.0240 (14) | 0.0182 (12) | 0.0025 (11) | −0.0051 (10) | 0.0031 (10) |
N1 | 0.0231 (10) | 0.0206 (11) | 0.0169 (10) | −0.0012 (8) | −0.0047 (8) | 0.0005 (8) |
N2 | 0.0348 (12) | 0.0187 (11) | 0.0192 (11) | −0.0005 (9) | −0.0086 (9) | −0.0020 (8) |
N3 | 0.0291 (11) | 0.0186 (10) | 0.0185 (10) | −0.0014 (9) | −0.0057 (8) | 0.0027 (8) |
N4 | 0.0207 (10) | 0.0193 (11) | 0.0192 (10) | −0.0012 (8) | −0.0041 (8) | 0.0021 (8) |
N5 | 0.0254 (11) | 0.0197 (11) | 0.0260 (11) | 0.0027 (9) | −0.0094 (9) | 0.0006 (8) |
N6 | 0.0238 (11) | 0.0212 (11) | 0.0234 (11) | −0.0010 (8) | −0.0068 (8) | −0.0002 (8) |
N7 | 0.0251 (11) | 0.0214 (11) | 0.0241 (11) | 0.0002 (9) | −0.0053 (9) | 0.0017 (8) |
N8 | 0.0312 (12) | 0.0252 (12) | 0.0203 (11) | 0.0000 (9) | −0.0050 (9) | −0.0002 (8) |
N9 | 0.0361 (13) | 0.0258 (12) | 0.0247 (12) | −0.0002 (10) | −0.0057 (9) | 0.0070 (9) |
N10 | 0.0249 (11) | 0.0210 (11) | 0.0260 (11) | 0.0040 (9) | −0.0055 (9) | −0.0007 (8) |
N11 | 0.0306 (12) | 0.0238 (12) | 0.0295 (12) | 0.0067 (9) | −0.0086 (9) | 0.0008 (9) |
N12 | 0.0256 (11) | 0.0247 (12) | 0.0264 (11) | 0.0023 (9) | −0.0060 (9) | 0.0012 (9) |
N13 | 0.0220 (10) | 0.0188 (11) | 0.0201 (10) | −0.0012 (8) | −0.0057 (8) | −0.0023 (8) |
N14 | 0.0246 (11) | 0.0196 (11) | 0.0183 (10) | −0.0039 (8) | −0.0057 (8) | 0.0022 (8) |
N15 | 0.0228 (10) | 0.0176 (10) | 0.0213 (11) | −0.0014 (8) | −0.0066 (8) | 0.0000 (8) |
N16 | 0.0246 (11) | 0.0176 (11) | 0.0190 (10) | 0.0002 (8) | −0.0048 (8) | −0.0006 (8) |
N17 | 0.0267 (11) | 0.0203 (11) | 0.0194 (10) | 0.0003 (9) | −0.0040 (8) | −0.0006 (8) |
N18 | 0.0274 (11) | 0.0151 (10) | 0.0207 (11) | −0.0015 (8) | −0.0041 (8) | 0.0013 (8) |
C1—C10 | 1.380 (3) | N17—C58 | 1.455 (3) |
C2—C1 | 1.449 (3) | N18—C56 | 1.387 (3) |
C2—C3 | 1.437 (3) | N18—C59 | 1.463 (3) |
C2—C7 | 1.439 (3) | N18—C60 | 1.458 (3) |
C3—C4 | 1.385 (3) | C4—H4 | 0.9500 |
C5—C4 | 1.395 (3) | C5—H5 | 0.9500 |
C6—C5 | 1.364 (3) | C6—H6 | 0.9500 |
C6—C7 | 1.415 (3) | C8—H8 | 0.9500 |
C7—C8 | 1.418 (3) | C9—H9 | 0.9500 |
C8—C9 | 1.368 (3) | C10—H10 | 0.9500 |
C10—C9 | 1.400 (3) | C12—H12A | 0.9800 |
C13—C14 | 1.514 (3) | C12—H12B | 0.9800 |
C19—C18 | 1.511 (3) | C12—H12C | 0.9800 |
C21—C30 | 1.379 (3) | C13—H13A | 0.9900 |
C22—C21 | 1.448 (3) | C13—H13B | 0.9900 |
C22—C23 | 1.448 (3) | C14—H14A | 0.9900 |
C22—C27 | 1.434 (3) | C14—H14B | 0.9900 |
C23—C24 | 1.384 (3) | C15—H15A | 0.9800 |
C25—C24 | 1.398 (3) | C15—H15B | 0.9800 |
C26—C25 | 1.356 (3) | C15—H15C | 0.9800 |
C27—C26 | 1.411 (3) | C17—H17A | 0.9800 |
C27—C28 | 1.417 (3) | C17—H17B | 0.9800 |
C29—C28 | 1.355 (3) | C17—H17C | 0.9800 |
C29—C30 | 1.401 (3) | C18—H18A | 0.9900 |
C33—C34 | 1.514 (4) | C18—H18B | 0.9900 |
C38—C39 | 1.517 (3) | C19—H19A | 0.9900 |
C42—C41 | 1.442 (3) | C19—H19B | 0.9900 |
C42—C47 | 1.434 (3) | C20—H20A | 0.9800 |
C43—C42 | 1.448 (3) | C20—H20B | 0.9800 |
C43—C44 | 1.380 (3) | C20—H20C | 0.9800 |
C43—N16 | 1.408 (3) | C24—H24 | 0.9500 |
C45—C44 | 1.400 (3) | C25—H25 | 0.9500 |
C45—C46 | 1.360 (3) | C26—H26 | 0.9500 |
C47—C46 | 1.416 (3) | C28—H28 | 0.9500 |
C48—C47 | 1.422 (3) | C29—H29 | 0.9500 |
C48—C49 | 1.362 (3) | C30—H30 | 0.9500 |
C50—C41 | 1.392 (3) | C32—H32A | 0.9800 |
C50—C49 | 1.398 (3) | C32—H32B | 0.9800 |
C54—C53 | 1.514 (3) | C32—H32C | 0.9800 |
C58—C59 | 1.512 (3) | C33—H33A | 0.9900 |
N1—C1 | 1.397 (3) | C33—H33B | 0.9900 |
N1—C11 | 1.275 (3) | C34—H34A | 0.9900 |
N2—C11 | 1.384 (3) | C34—H34B | 0.9900 |
N2—C12 | 1.446 (3) | C35—H35A | 0.9800 |
N2—C13 | 1.461 (3) | C35—H35B | 0.9800 |
N3—C11 | 1.389 (3) | C35—H35C | 0.9800 |
N3—C14 | 1.457 (3) | C37—H37A | 0.9800 |
N3—C15 | 1.447 (3) | C37—H37B | 0.9800 |
N4—C3 | 1.399 (3) | C37—H37C | 0.9800 |
N4—C16 | 1.283 (3) | C38—H38A | 0.9900 |
N5—C16 | 1.392 (3) | C38—H38B | 0.9900 |
N5—C17 | 1.443 (3) | C39—H39A | 0.9900 |
N5—C18 | 1.470 (3) | C39—H39B | 0.9900 |
N6—C16 | 1.383 (3) | C40—H40A | 0.9800 |
N6—C19 | 1.463 (3) | C40—H40B | 0.9800 |
N6—C20 | 1.452 (3) | C40—H40C | 0.9800 |
N7—C21 | 1.398 (3) | C44—H44 | 0.9500 |
N7—C31 | 1.278 (3) | C45—H45 | 0.9500 |
N8—C31 | 1.386 (3) | C46—H46 | 0.9500 |
N8—C32 | 1.451 (3) | C48—H48 | 0.9500 |
N8—C33 | 1.459 (3) | C49—H49 | 0.9500 |
N9—C31 | 1.374 (3) | C50—H50 | 0.9500 |
N9—C34 | 1.457 (3) | C52—H52A | 0.9800 |
N9—C35 | 1.452 (3) | C52—H52B | 0.9800 |
N10—C23 | 1.396 (3) | C52—H52C | 0.9800 |
N10—C36 | 1.281 (3) | C53—H53A | 0.9900 |
N11—C36 | 1.386 (3) | C53—H53B | 0.9900 |
N11—C37 | 1.458 (3) | C54—H54A | 0.9900 |
N11—C38 | 1.457 (3) | C54—H54B | 0.9900 |
N12—C36 | 1.383 (3) | C55—H55A | 0.9800 |
N12—C39 | 1.466 (3) | C55—H55B | 0.9800 |
N12—C40 | 1.449 (3) | C55—H55C | 0.9800 |
N13—C41 | 1.393 (3) | C57—H57A | 0.9800 |
N13—C51 | 1.279 (3) | C57—H57B | 0.9800 |
N14—C51 | 1.384 (3) | C57—H57C | 0.9800 |
N14—C52 | 1.455 (3) | C58—H58A | 0.9900 |
N14—C53 | 1.458 (3) | C58—H58B | 0.9900 |
N15—C51 | 1.388 (3) | C59—H59A | 0.9900 |
N15—C54 | 1.456 (3) | C59—H59B | 0.9900 |
N15—C55 | 1.448 (3) | C60—H60C | 0.9800 |
N16—C56 | 1.275 (3) | C60—H60B | 0.9800 |
N17—C56 | 1.383 (3) | C60—H60A | 0.9800 |
N17—C57 | 1.449 (3) | ||
C1—C10—C9 | 122.5 (2) | C25—C24—H24 | 119.0 |
C3—C2—C1 | 125.09 (19) | C25—C26—H26 | 119.6 |
C3—C2—C7 | 117.7 (2) | C26—C25—H25 | 119.9 |
C3—C4—C5 | 122.3 (2) | C27—C26—H26 | 119.6 |
C4—C3—C2 | 119.10 (19) | C27—C28—H28 | 119.6 |
C5—C6—C7 | 120.2 (2) | C28—C29—H29 | 120.0 |
C6—C5—C4 | 120.3 (2) | C29—C28—H28 | 119.6 |
C6—C7—C2 | 120.4 (2) | C29—C30—H30 | 118.8 |
C7—C2—C1 | 117.20 (19) | C30—C29—H29 | 120.0 |
C8—C7—C2 | 120.7 (2) | C33—C34—H34A | 111.3 |
C8—C7—C6 | 118.9 (2) | C33—C34—H34B | 111.3 |
C8—C9—C10 | 120.1 (2) | C34—C33—H33A | 111.1 |
C9—C8—C7 | 120.2 (2) | C34—C33—H33B | 111.1 |
C10—C1—C2 | 119.3 (2) | C38—C39—H39A | 111.4 |
C10—C1—N1 | 116.9 (2) | C38—C39—H39B | 111.4 |
C11—N1—C1 | 127.2 (2) | C39—C38—H38A | 111.4 |
C11—N2—C12 | 121.36 (18) | C39—C38—H38B | 111.4 |
C11—N2—C13 | 108.95 (18) | C41—C50—H50 | 118.9 |
C11—N3—C14 | 109.49 (18) | C43—C44—H44 | 118.9 |
C11—N3—C15 | 119.76 (18) | C44—C45—H45 | 120.0 |
C12—N2—C13 | 115.71 (18) | C45—C44—H44 | 118.9 |
C15—N3—C14 | 118.15 (18) | C45—C46—H46 | 119.8 |
C16—N4—C3 | 123.43 (19) | C46—C45—H45 | 120.0 |
C16—N5—C17 | 118.42 (18) | C47—C46—H46 | 119.8 |
C16—N5—C18 | 108.34 (18) | C47—C48—H48 | 119.8 |
C16—N6—C19 | 109.95 (18) | C48—C49—H49 | 119.8 |
C16—N6—C20 | 124.26 (18) | C49—C48—H48 | 119.8 |
C17—N5—C18 | 116.01 (18) | C49—C50—H50 | 118.9 |
C20—N6—C19 | 117.00 (18) | C50—C49—H49 | 119.8 |
C21—C22—C23 | 125.0 (2) | C53—C54—H54A | 111.5 |
C21—C30—C29 | 122.4 (2) | C53—C54—H54B | 111.5 |
C23—C24—C25 | 122.0 (2) | C54—C53—H53A | 111.3 |
C24—C23—C22 | 119.2 (2) | C54—C53—H53B | 111.3 |
C25—C26—C27 | 120.7 (2) | C58—C59—H59A | 111.3 |
C26—C25—C24 | 120.3 (2) | C58—C59—H59B | 111.3 |
C26—C27—C22 | 120.5 (2) | C59—C58—H58A | 111.5 |
C26—C27—C28 | 119.4 (2) | C59—C58—H58B | 111.5 |
C27—C22—C21 | 117.7 (2) | N2—C12—H12A | 109.5 |
C27—C22—C23 | 117.3 (2) | N2—C12—H12B | 109.5 |
C28—C27—C22 | 120.1 (2) | N2—C12—H12C | 109.5 |
C28—C29—C30 | 120.1 (2) | N2—C13—H13A | 111.2 |
C29—C28—C27 | 120.7 (2) | N2—C13—H13B | 111.2 |
C30—C21—C22 | 118.8 (2) | N3—C14—H14A | 111.5 |
C30—C21—N7 | 117.0 (2) | N3—C14—H14B | 111.5 |
C31—N7—C21 | 125.3 (2) | N3—C15—H15A | 109.5 |
C31—N8—C32 | 120.21 (19) | N3—C15—H15B | 109.5 |
C31—N8—C33 | 110.01 (19) | N3—C15—H15C | 109.5 |
C31—N9—C34 | 110.5 (2) | N5—C17—H17A | 109.5 |
C31—N9—C35 | 120.0 (2) | N5—C17—H17B | 109.5 |
C32—N8—C33 | 115.34 (19) | N5—C17—H17C | 109.5 |
C35—N9—C34 | 120.2 (2) | N5—C18—H18A | 111.4 |
C36—N10—C23 | 123.5 (2) | N5—C18—H18B | 111.4 |
C36—N11—C37 | 118.74 (19) | N6—C19—H19A | 111.4 |
C36—N11—C38 | 109.6 (2) | N6—C19—H19B | 111.4 |
C36—N12—C39 | 109.94 (19) | N6—C20—H20A | 109.5 |
C36—N12—C40 | 126.04 (19) | N6—C20—H20B | 109.5 |
C38—N11—C37 | 116.7 (2) | N6—C20—H20C | 109.5 |
C40—N12—C39 | 116.16 (19) | N8—C32—H32A | 109.5 |
C41—C42—C43 | 124.76 (19) | N8—C32—H32B | 109.5 |
C41—C50—C49 | 122.2 (2) | N8—C32—H32C | 109.5 |
C43—C44—C45 | 122.2 (2) | N8—C33—H33A | 111.1 |
C44—C43—C42 | 119.4 (2) | N8—C33—H33B | 111.1 |
C44—C43—N16 | 116.7 (2) | N9—C34—H34A | 111.3 |
C45—C46—C47 | 120.4 (2) | N9—C34—H34B | 111.3 |
C46—C45—C44 | 120.1 (2) | N9—C35—H35A | 109.5 |
C46—C47—C42 | 120.8 (2) | N9—C35—H35B | 109.5 |
C46—C47—C48 | 119.2 (2) | N9—C35—H35C | 109.5 |
C47—C42—C41 | 118.2 (2) | N11—C37—H37A | 109.5 |
C47—C42—C43 | 117.03 (19) | N11—C37—H37B | 109.5 |
C48—C47—C42 | 120.1 (2) | N11—C37—H37C | 109.5 |
C48—C49—C50 | 120.4 (2) | N11—C38—H38A | 111.4 |
C49—C48—C47 | 120.4 (2) | N11—C38—H38B | 111.4 |
C50—C41—C42 | 118.7 (2) | N12—C39—H39A | 111.4 |
C51—N13—C41 | 125.44 (19) | N12—C39—H39B | 111.4 |
C51—N14—C52 | 123.77 (18) | N12—C40—H40A | 109.5 |
C51—N14—C53 | 109.19 (17) | N12—C40—H40B | 109.5 |
C51—N15—C54 | 109.54 (18) | N12—C40—H40C | 109.5 |
C51—N15—C55 | 118.42 (18) | N14—C52—H52A | 109.5 |
C52—N14—C53 | 116.11 (18) | N14—C52—H52B | 109.5 |
C55—N15—C54 | 116.99 (18) | N14—C52—H52C | 109.5 |
C56—N16—C43 | 125.91 (19) | N14—C53—H53A | 111.3 |
C56—N17—C57 | 119.63 (19) | N14—C53—H53B | 111.3 |
C56—N17—C58 | 109.56 (18) | N15—C54—H54A | 111.5 |
C56—N18—C59 | 109.07 (18) | N15—C54—H54B | 111.5 |
C56—N18—C60 | 121.15 (18) | N15—C55—H55A | 109.5 |
C57—N17—C58 | 118.75 (18) | N15—C55—H55B | 109.5 |
C59—N18—C60 | 116.72 (17) | N15—C55—H55C | 109.5 |
N1—C1—C2 | 123.32 (19) | N17—C57—H57A | 109.5 |
N1—C11—N2 | 131.7 (2) | N17—C57—H57B | 109.5 |
N1—C11—N3 | 120.2 (2) | N17—C57—H57C | 109.5 |
N2—C11—N3 | 108.08 (18) | N17—C58—H58A | 111.5 |
N2—C13—C14 | 102.76 (18) | N17—C58—H58B | 111.5 |
N3—C14—C13 | 101.26 (18) | N18—C59—H59A | 111.3 |
N4—C3—C2 | 121.6 (2) | N18—C59—H59B | 111.3 |
N4—C3—C4 | 118.9 (2) | N18—C60—H60A | 109.5 |
N4—C16—N5 | 120.6 (2) | N18—C60—H60C | 109.5 |
N4—C16—N6 | 131.4 (2) | N18—C60—H60B | 109.5 |
N5—C16—N6 | 107.97 (18) | H12A—C12—H12B | 109.5 |
N5—C18—C19 | 102.05 (18) | H12A—C12—H12C | 109.5 |
N6—C19—C18 | 101.82 (18) | H12B—C12—H12C | 109.5 |
N7—C21—C22 | 123.9 (2) | H13A—C13—H13B | 109.1 |
N7—C31—N8 | 130.3 (2) | H14A—C14—H14B | 109.3 |
N7—C31—N9 | 121.6 (2) | H15A—C15—H15B | 109.5 |
N8—C31—N9 | 108.15 (19) | H15A—C15—H15C | 109.5 |
N8—C33—C34 | 103.30 (19) | H15B—C15—H15C | 109.5 |
N9—C34—C33 | 102.52 (19) | H17B—C17—H17A | 109.5 |
N10—C23—C22 | 121.7 (2) | H17C—C17—H17A | 109.5 |
N10—C23—C24 | 118.9 (2) | H17C—C17—H17B | 109.5 |
N11—C38—C39 | 101.90 (19) | H18A—C18—H18B | 109.2 |
N12—C39—C38 | 101.95 (19) | H19A—C19—H19B | 109.3 |
N13—C41—C42 | 121.3 (2) | H20B—C20—H20A | 109.5 |
N13—C41—C50 | 119.5 (2) | H20C—C20—H20A | 109.5 |
N13—C51—N14 | 131.6 (2) | H20C—C20—H20B | 109.5 |
N13—C51—N15 | 120.6 (2) | H32A—C32—H32B | 109.5 |
N14—C51—N15 | 107.82 (19) | H32A—C32—H32C | 109.5 |
N14—C53—C54 | 102.21 (18) | H32B—C32—H32C | 109.5 |
N15—C54—C53 | 101.45 (17) | H33A—C33—H33B | 109.1 |
N16—C43—C42 | 123.64 (19) | H34A—C34—H34B | 109.2 |
N16—C56—N17 | 120.9 (2) | H35B—C35—H35A | 109.5 |
N16—C56—N18 | 131.3 (2) | H35C—C35—H35A | 109.5 |
N17—C56—N18 | 107.87 (19) | H35C—C35—H35B | 109.5 |
N17—C58—C59 | 101.44 (17) | H37A—C37—H37B | 109.5 |
N18—C59—C58 | 102.27 (18) | H37A—C37—H37C | 109.5 |
C1—C10—H10 | 118.8 | H37B—C37—H37C | 109.5 |
C3—C4—H4 | 118.9 | H38A—C38—H38B | 109.3 |
C4—C5—H5 | 119.9 | H39A—C39—H39B | 109.2 |
C5—C4—H4 | 118.9 | H40A—C40—H40B | 109.5 |
C5—C6—H6 | 119.9 | H40A—C40—H40C | 109.5 |
C6—C5—H5 | 119.9 | H40B—C40—H40C | 109.5 |
C7—C6—H6 | 119.9 | H52A—C52—H52B | 109.5 |
C7—C8—H8 | 119.9 | H52A—C52—H52C | 109.5 |
C8—C9—H9 | 120.0 | H52B—C52—H52C | 109.5 |
C9—C8—H8 | 119.9 | H53A—C53—H53B | 109.2 |
C9—C10—H10 | 118.8 | H54A—C54—H54B | 109.3 |
C10—C9—H9 | 120.0 | H55A—C55—H55B | 109.5 |
C13—C14—H14A | 111.5 | H55A—C55—H55C | 109.5 |
C13—C14—H14B | 111.5 | H55B—C55—H55C | 109.5 |
C14—C13—H13A | 111.2 | H57A—C57—H57B | 109.5 |
C14—C13—H13B | 111.2 | H57A—C57—H57C | 109.5 |
C18—C19—H19A | 111.4 | H57B—C57—H57C | 109.5 |
C18—C19—H19B | 111.4 | H58A—C58—H58B | 109.3 |
C19—C18—H18A | 111.4 | H59A—C59—H59B | 109.2 |
C19—C18—H18B | 111.4 | H60B—C60—H60A | 109.5 |
C21—C30—H30 | 118.8 | H60C—C60—H60A | 109.5 |
C23—C24—H24 | 119.0 | H60C—C60—H60B | 109.5 |
C24—C25—H25 | 119.9 | ||
C1—C2—C3—C4 | −179.5 (2) | C33—N8—C31—N7 | 175.2 (2) |
C1—C2—C3—N4 | 7.8 (3) | C33—N8—C31—N9 | −4.8 (3) |
C1—C2—C7—C6 | 179.38 (19) | C34—N9—C31—N7 | 168.9 (2) |
C1—C2—C7—C8 | −0.7 (3) | C34—N9—C31—N8 | −11.0 (3) |
C1—C10—C9—C8 | 0.0 (3) | C35—N9—C31—N7 | 22.2 (4) |
C1—N1—C11—N2 | 1.1 (4) | C35—N9—C31—N8 | −157.8 (2) |
C1—N1—C11—N3 | −178.3 (2) | C35—N9—C34—C33 | 168.0 (2) |
C2—C1—C10—C9 | −1.3 (3) | C36—N10—C23—C22 | −128.1 (2) |
C2—C3—C4—C5 | 0.8 (3) | C36—N10—C23—C24 | 57.9 (3) |
C2—C7—C8—C9 | −0.5 (3) | C36—N11—C38—C39 | 26.9 (3) |
C3—C2—C1—C10 | −178.8 (2) | C36—N12—C39—C38 | 22.5 (3) |
C3—C2—C1—N1 | −7.3 (3) | C37—N11—C38—C39 | 165.5 (2) |
C3—C2—C7—C6 | −0.3 (3) | C37—N11—C36—N10 | 29.7 (3) |
C3—C2—C7—C8 | 179.6 (2) | C37—N11—C36—N12 | −151.3 (2) |
C3—N4—C16—N5 | −165.0 (2) | C38—N11—C36—N10 | 167.4 (2) |
C3—N4—C16—N6 | 14.8 (4) | C38—N11—C36—N12 | −13.6 (3) |
C5—C6—C7—C2 | −0.5 (3) | C39—N12—C36—N10 | 172.4 (2) |
C5—C6—C7—C8 | 179.7 (2) | C39—N12—C36—N11 | −6.5 (3) |
C6—C5—C4—C3 | −1.6 (3) | C40—N12—C36—N10 | 24.8 (4) |
C6—C7—C8—C9 | 179.4 (2) | C40—N12—C36—N11 | −154.0 (2) |
C7—C2—C1—C10 | 1.6 (3) | C40—N12—C39—C38 | 173.6 (2) |
C7—C2—C1—N1 | 173.1 (2) | C41—C42—C47—C46 | −179.6 (2) |
C7—C2—C3—C4 | 0.1 (3) | C41—C42—C47—C48 | 1.1 (3) |
C7—C2—C3—N4 | −172.56 (19) | C41—C50—C49—C48 | 0.0 (4) |
C7—C6—C5—C4 | 1.4 (3) | C41—N13—C51—N14 | −15.8 (4) |
C7—C8—C9—C10 | 0.9 (3) | C41—N13—C51—N15 | 165.7 (2) |
C11—N1—C1—C2 | 78.7 (3) | C42—C43—C44—C45 | 1.5 (3) |
C11—N1—C1—C10 | −109.6 (3) | C42—C43—N16—C56 | −76.3 (3) |
C11—N2—C13—C14 | 24.1 (2) | C42—C47—C46—C45 | 0.2 (3) |
C11—N3—C14—C13 | 26.8 (2) | C43—C42—C41—C50 | 177.5 (2) |
C12—N2—C11—N1 | 34.4 (4) | C43—C42—C41—N13 | −9.9 (3) |
C12—N2—C11—N3 | −146.1 (2) | C43—C42—C47—C46 | 1.3 (3) |
C12—N2—C13—C14 | 165.0 (2) | C43—C42—C47—C48 | −178.03 (19) |
C13—N2—C11—N1 | 172.7 (2) | C43—N16—C56—N17 | 178.4 (2) |
C13—N2—C11—N3 | −7.8 (2) | C43—N16—C56—N18 | −2.7 (4) |
C14—N3—C11—N1 | 166.7 (2) | C44—C43—C42—C41 | 178.8 (2) |
C14—N3—C11—N2 | −12.8 (3) | C44—C43—C42—C47 | −2.1 (3) |
C15—N3—C11—N1 | 25.5 (3) | C44—C43—N16—C56 | 109.6 (3) |
C15—N3—C11—N2 | −153.99 (19) | C44—C45—C46—C47 | −0.9 (4) |
C15—N3—C14—C13 | 168.7 (2) | C46—C45—C44—C43 | 0.1 (4) |
C16—N4—C3—C2 | −131.0 (2) | C47—C42—C41—C50 | −1.6 (3) |
C16—N4—C3—C4 | 56.3 (3) | C47—C42—C41—N13 | 171.01 (19) |
C16—N5—C18—C19 | 28.3 (2) | C47—C48—C49—C50 | −0.5 (3) |
C16—N6—C19—C18 | 23.4 (2) | C48—C47—C46—C45 | 179.5 (2) |
C17—N5—C16—N4 | 30.5 (3) | C49—C48—C47—C42 | −0.1 (3) |
C17—N5—C16—N6 | −149.3 (2) | C49—C48—C47—C46 | −179.4 (2) |
C17—N5—C18—C19 | 164.35 (19) | C49—C50—C41—C42 | 1.1 (3) |
C18—N5—C16—N4 | 165.3 (2) | C49—C50—C41—N13 | −171.6 (2) |
C18—N5—C16—N6 | −14.5 (2) | C51—N13—C41—C42 | 135.1 (2) |
C19—N6—C16—N4 | 173.9 (2) | C51—N13—C41—C50 | −52.4 (3) |
C19—N6—C16—N5 | −6.3 (3) | C51—N14—C53—C54 | −25.6 (2) |
C20—N6—C16—N4 | 27.6 (4) | C51—N15—C54—C53 | −26.4 (2) |
C20—N6—C16—N5 | −152.6 (2) | C52—N14—C53—C54 | −171.26 (19) |
C20—N6—C19—C18 | 172.42 (19) | C55—N15—C54—C53 | −164.77 (19) |
C21—C22—C23—C24 | 179.4 (2) | C56—N17—C58—C59 | −27.5 (2) |
C21—C22—C23—N10 | 5.5 (3) | C56—N18—C59—C58 | −24.3 (2) |
C21—C22—C27—C26 | 179.1 (2) | C57—N17—C58—C59 | −170.02 (19) |
C21—C22—C27—C28 | 0.2 (3) | C59—N18—C56—N16 | −171.2 (2) |
C21—N7—C31—N8 | 6.8 (4) | C59—N18—C56—N17 | 7.8 (2) |
C21—N7—C31—N9 | −173.1 (2) | C60—N18—C56—N16 | −31.3 (4) |
C22—C21—C30—C29 | −4.7 (3) | C60—N18—C56—N17 | 147.7 (2) |
C22—C23—C24—C25 | 2.1 (4) | C60—N18—C59—C58 | −166.15 (19) |
C22—C27—C26—C25 | 0.8 (4) | N1—C1—C10—C9 | −173.4 (2) |
C22—C27—C28—C29 | −2.3 (3) | N2—C13—C14—N3 | −29.7 (2) |
C23—C22—C21—C30 | −176.5 (2) | N4—C3—C4—C5 | 173.7 (2) |
C23—C22—C21—N7 | −2.8 (3) | N6—C19—C18—N5 | −30.1 (2) |
C23—C22—C27—C26 | −1.2 (3) | N7—C21—C30—C29 | −178.8 (2) |
C23—C22—C27—C28 | 179.9 (2) | N8—C33—C34—N9 | −22.6 (3) |
C23—N10—C36—N11 | −167.0 (2) | N10—C23—C24—C25 | 176.2 (2) |
C23—N10—C36—N12 | 14.2 (4) | N11—C38—C39—N12 | −28.7 (2) |
C26—C25—C24—C23 | −2.5 (4) | N13—C51—N14—C52 | −26.4 (4) |
C26—C27—C28—C29 | 178.8 (2) | N13—C51—N14—C53 | −168.9 (2) |
C27—C22—C21—C30 | 3.2 (3) | N13—C51—N15—C54 | −169.8 (2) |
C27—C22—C21—N7 | 176.9 (2) | N13—C51—N15—C55 | −32.1 (3) |
C27—C22—C23—C24 | −0.2 (3) | N14—C51—N15—C54 | 11.3 (2) |
C27—C22—C23—N10 | −174.2 (2) | N14—C51—N15—C55 | 149.0 (2) |
C27—C26—C25—C24 | 1.0 (4) | N15—C51—N14—C52 | 152.3 (2) |
C28—C27—C26—C25 | 179.8 (2) | N15—C51—N14—C53 | 9.8 (2) |
C28—C29—C30—C21 | 2.7 (4) | N15—C54—C53—N14 | 30.3 (2) |
C30—C29—C28—C27 | 0.9 (4) | N16—C43—C42—C41 | 4.8 (3) |
C31—N7—C21—C22 | 72.3 (3) | N16—C43—C42—C47 | −176.1 (2) |
C31—N7—C21—C30 | −113.9 (3) | N16—C43—C44—C45 | 175.9 (2) |
C31—N8—C33—C34 | 17.6 (3) | N16—C56—N17—C57 | −25.5 (3) |
C31—N9—C34—C33 | 21.3 (3) | N16—C56—N17—C58 | −167.6 (2) |
C32—N8—C31—N7 | 37.6 (4) | N17—C58—C59—N18 | 30.1 (2) |
C32—N8—C31—N9 | −142.5 (2) | N18—C56—N17—C57 | 155.4 (2) |
C32—N8—C33—C34 | 157.5 (2) | N18—C56—N17—C58 | 13.2 (2) |
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