Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680200003X/ob6097sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680200003X/ob6097Isup2.hkl |
CCDC reference: 180779
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS (Sheldrick, 1990); program(s) used to refine structure: SHELXTL (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C49H49N7O2 | Z = 2 |
Mr = 767.95 | F(000) = 816 |
Triclinic, P1 | Dx = 1.273 Mg m−3 |
a = 10.4199 (15) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.7594 (17) Å | Cell parameters from 7939 reflections |
c = 17.288 (3) Å | θ = 2.3–28.3° |
α = 71.449 (2)° | µ = 0.08 mm−1 |
β = 86.811 (3)° | T = 93 K |
γ = 86.953 (3)° | Slab, colorless |
V = 2003.7 (5) Å3 | 0.52 × 0.26 × 0.1 mm |
Bruker CCD area-detector diffractometer | 8141 independent reflections |
Radiation source: fine-focus sealed tube | 5974 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
φ and ω scans | θmax = 26.4°, θmin = 1.8° |
Absorption correction: integration (Wuensch & Prewitt, 1965) | h = −13→12 |
Tmin = 0.976, Tmax = 0.992 | k = −14→14 |
13583 measured reflections | l = −21→21 |
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)] = 0.059 | H-atom parameters constrained |
wR(F2) = 0.116 | w = 1/[σ2(Fo2) + (0.0381P)2 + 0.7713P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max < 0.001 |
8141 reflections | Δρmax = 0.29 e Å−3 |
524 parameters | Δρmin = −0.27 e Å−3 |
0 restraints | Extinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0031 (7) |
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 | 0.07846 (17) | 0.87037 (18) | 0.32764 (12) | 0.0166 (4) | |
H1A | −0.0130 | 0.8560 | 0.3478 | 0.020* | |
N2 | 0.11152 (14) | 0.98495 (14) | 0.33220 (10) | 0.0159 (4) | |
C2 | 0.03141 (18) | 1.04634 (18) | 0.38047 (12) | 0.0184 (4) | |
H2A | 0.0880 | 1.0772 | 0.4128 | 0.022* | |
H2B | −0.0250 | 0.9873 | 0.4193 | 0.022* | |
C21 | −0.05121 (18) | 1.14930 (18) | 0.32937 (12) | 0.0181 (4) | |
C22 | −0.01858 (19) | 1.2677 (2) | 0.31306 (14) | 0.0259 (5) | |
H22A | 0.0552 | 1.2853 | 0.3365 | 0.031* | |
C23 | −0.0927 (2) | 1.3609 (2) | 0.26268 (15) | 0.0320 (6) | |
H23A | −0.0693 | 1.4417 | 0.2516 | 0.038* | |
C24 | −0.2003 (2) | 1.3361 (2) | 0.22873 (15) | 0.0311 (6) | |
H24A | −0.2504 | 1.3998 | 0.1939 | 0.037* | |
C25 | −0.23536 (19) | 1.2188 (2) | 0.24532 (14) | 0.0258 (5) | |
H25A | −0.3102 | 1.2019 | 0.2226 | 0.031* | |
C26 | −0.16127 (18) | 1.12594 (19) | 0.29508 (12) | 0.0193 (4) | |
H26A | −0.1855 | 1.0454 | 0.3061 | 0.023* | |
C3 | 0.21886 (17) | 1.04426 (17) | 0.28471 (12) | 0.0151 (4) | |
H3A | 0.2084 | 1.1318 | 0.2781 | 0.018* | |
N4 | 0.34714 (14) | 1.00024 (15) | 0.31852 (10) | 0.0161 (4) | |
C4 | 0.36589 (18) | 0.97783 (19) | 0.40507 (12) | 0.0189 (4) | |
H4A | 0.4538 | 0.9434 | 0.4182 | 0.023* | |
H4B | 0.3040 | 0.9183 | 0.4377 | 0.023* | |
C41 | 0.34742 (17) | 1.09124 (19) | 0.42822 (12) | 0.0192 (4) | |
C42 | 0.29983 (17) | 1.0859 (2) | 0.50641 (12) | 0.0200 (5) | |
H42A | 0.2841 | 1.0101 | 0.5459 | 0.024* | |
C43 | 0.27525 (19) | 1.1899 (2) | 0.52712 (13) | 0.0243 (5) | |
H43A | 0.2442 | 1.1850 | 0.5808 | 0.029* | |
C44 | 0.2959 (2) | 1.3012 (2) | 0.46967 (14) | 0.0296 (5) | |
H44A | 0.2775 | 1.3725 | 0.4836 | 0.036* | |
C45 | 0.3435 (2) | 1.3080 (2) | 0.39179 (14) | 0.0318 (6) | |
H45A | 0.3570 | 1.3841 | 0.3521 | 0.038* | |
C46 | 0.3714 (2) | 1.2037 (2) | 0.37186 (14) | 0.0266 (5) | |
H46A | 0.4074 | 1.2090 | 0.3192 | 0.032* | |
C5 | 0.42571 (17) | 0.96268 (17) | 0.26582 (12) | 0.0146 (4) | |
C51 | 0.55712 (17) | 0.93415 (18) | 0.28394 (12) | 0.0178 (4) | |
H51A | 0.5914 | 0.9684 | 0.3209 | 0.021* | |
N5 | 0.63890 (15) | 0.86301 (15) | 0.25396 (10) | 0.0172 (4) | |
O5A | 0.75815 (12) | 0.86205 (13) | 0.26695 (9) | 0.0209 (3) | |
O5B | 0.59942 (12) | 0.79802 (12) | 0.21553 (9) | 0.0204 (3) | |
N6 | 0.36426 (14) | 0.97051 (14) | 0.19785 (10) | 0.0141 (4) | |
C6 | 0.42272 (18) | 0.97700 (18) | 0.11676 (12) | 0.0168 (4) | |
H6A | 0.3538 | 0.9765 | 0.0797 | 0.020* | |
H6B | 0.4796 | 0.9050 | 0.1221 | 0.020* | |
C61 | 0.49980 (18) | 1.08804 (18) | 0.07952 (12) | 0.0171 (4) | |
C62 | 0.43964 (19) | 1.19971 (19) | 0.04229 (12) | 0.0231 (5) | |
H62A | 0.3489 | 1.2053 | 0.0379 | 0.028* | |
C63 | 0.5097 (2) | 1.3022 (2) | 0.01178 (13) | 0.0290 (5) | |
H63A | 0.4668 | 1.3775 | −0.0123 | 0.035* | |
C64 | 0.6419 (2) | 1.2955 (2) | 0.01622 (14) | 0.0313 (5) | |
H64A | 0.6900 | 1.3661 | −0.0041 | 0.038* | |
C65 | 0.7037 (2) | 1.1858 (2) | 0.05037 (14) | 0.0311 (6) | |
H65A | 0.7949 | 1.1805 | 0.0523 | 0.037* | |
C66 | 0.63360 (19) | 1.0827 (2) | 0.08196 (13) | 0.0242 (5) | |
H66A | 0.6773 | 1.0076 | 0.1055 | 0.029* | |
C7 | 0.23595 (16) | 1.02939 (17) | 0.19891 (12) | 0.0144 (4) | |
H7A | 0.2396 | 1.1116 | 0.1582 | 0.017* | |
N8 | 0.13562 (14) | 0.96748 (14) | 0.17550 (10) | 0.0154 (4) | |
C8 | 0.02745 (17) | 1.05122 (18) | 0.13919 (12) | 0.0166 (4) | |
H8A | −0.0084 | 1.0900 | 0.1792 | 0.020* | |
H8B | −0.0415 | 1.0053 | 0.1271 | 0.020* | |
C81 | 0.06944 (17) | 1.14699 (18) | 0.06151 (12) | 0.0160 (4) | |
C82 | 0.11703 (17) | 1.11623 (18) | −0.00669 (12) | 0.0177 (4) | |
H82A | 0.1227 | 1.0342 | −0.0041 | 0.021* | |
C83 | 0.15619 (19) | 1.2036 (2) | −0.07808 (13) | 0.0238 (5) | |
H83A | 0.1873 | 1.1814 | −0.1242 | 0.029* | |
C84 | 0.14968 (19) | 1.3235 (2) | −0.08184 (14) | 0.0267 (5) | |
H84A | 0.1773 | 1.3835 | −0.1303 | 0.032* | |
C85 | 0.1030 (2) | 1.3554 (2) | −0.01507 (15) | 0.0282 (5) | |
H85A | 0.0986 | 1.4375 | −0.0178 | 0.034* | |
C86 | 0.06221 (18) | 1.26773 (19) | 0.05641 (14) | 0.0226 (5) | |
H86A | 0.0293 | 1.2906 | 0.1019 | 0.027* | |
C9 | 0.09238 (17) | 0.86057 (17) | 0.24014 (12) | 0.0161 (4) | |
H9A | 0.0071 | 0.8397 | 0.2256 | 0.019* | |
N10 | 0.18222 (14) | 0.75827 (15) | 0.24740 (10) | 0.0169 (4) | |
C10 | 0.15922 (18) | 0.69695 (18) | 0.18854 (13) | 0.0206 (5) | |
H10A | 0.1579 | 0.7565 | 0.1332 | 0.025* | |
H10B | 0.0735 | 0.6613 | 0.2011 | 0.025* | |
C101 | 0.25975 (19) | 0.59888 (18) | 0.18856 (12) | 0.0191 (4) | |
C102 | 0.22674 (19) | 0.49958 (19) | 0.16819 (13) | 0.0221 (5) | |
H10C | 0.1396 | 0.4903 | 0.1587 | 0.026* | |
C103 | 0.3199 (2) | 0.41333 (19) | 0.16149 (13) | 0.0257 (5) | |
H10D | 0.2966 | 0.3464 | 0.1466 | 0.031* | |
C104 | 0.4466 (2) | 0.4257 (2) | 0.17671 (13) | 0.0260 (5) | |
H10E | 0.5107 | 0.3675 | 0.1719 | 0.031* | |
C105 | 0.4798 (2) | 0.5233 (2) | 0.19889 (13) | 0.0252 (5) | |
H10F | 0.5665 | 0.5310 | 0.2103 | 0.030* | |
C106 | 0.38711 (19) | 0.60983 (19) | 0.20453 (13) | 0.0218 (5) | |
H10G | 0.4107 | 0.6768 | 0.2194 | 0.026* | |
C11 | 0.16760 (19) | 0.68257 (18) | 0.33223 (12) | 0.0197 (4) | |
H11A | 0.2425 | 0.6260 | 0.3483 | 0.024* | |
H11B | 0.0883 | 0.6365 | 0.3416 | 0.024* | |
N12 | 0.15998 (15) | 0.76935 (15) | 0.37690 (10) | 0.0174 (4) | |
C12 | 0.10752 (19) | 0.72256 (19) | 0.46067 (12) | 0.0216 (5) | |
H12A | 0.0207 | 0.6930 | 0.4595 | 0.026* | |
H12B | 0.0979 | 0.7892 | 0.4842 | 0.026* | |
C121 | 0.1887 (2) | 0.62217 (19) | 0.51597 (13) | 0.0219 (5) | |
C122 | 0.1292 (2) | 0.52605 (19) | 0.57210 (13) | 0.0262 (5) | |
H12C | 0.0383 | 0.5215 | 0.5727 | 0.031* | |
C123 | 0.1998 (2) | 0.4361 (2) | 0.62754 (14) | 0.0306 (5) | |
H12D | 0.1573 | 0.3708 | 0.6658 | 0.037* | |
C124 | 0.3311 (2) | 0.4418 (2) | 0.62686 (15) | 0.0346 (6) | |
H12E | 0.3798 | 0.3812 | 0.6651 | 0.042* | |
C125 | 0.3920 (2) | 0.5362 (2) | 0.57026 (18) | 0.0462 (7) | |
H12F | 0.4829 | 0.5398 | 0.5696 | 0.055* | |
C126 | 0.3218 (2) | 0.6258 (2) | 0.51428 (16) | 0.0381 (6) | |
H12G | 0.3648 | 0.6895 | 0.4749 | 0.046* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0120 (9) | 0.0193 (11) | 0.0166 (11) | −0.0024 (8) | 0.0007 (8) | −0.0030 (9) |
N2 | 0.0141 (8) | 0.0162 (9) | 0.0167 (9) | 0.0000 (7) | 0.0015 (7) | −0.0046 (7) |
C2 | 0.0175 (9) | 0.0238 (11) | 0.0143 (11) | −0.0022 (8) | 0.0023 (8) | −0.0067 (9) |
C21 | 0.0164 (9) | 0.0216 (11) | 0.0179 (11) | 0.0003 (8) | 0.0036 (8) | −0.0097 (9) |
C22 | 0.0202 (10) | 0.0272 (12) | 0.0343 (13) | −0.0029 (9) | 0.0031 (9) | −0.0159 (11) |
C23 | 0.0319 (12) | 0.0147 (11) | 0.0468 (16) | 0.0001 (9) | 0.0079 (11) | −0.0078 (11) |
C24 | 0.0225 (11) | 0.0256 (13) | 0.0386 (15) | 0.0080 (10) | 0.0009 (10) | −0.0025 (11) |
C25 | 0.0174 (10) | 0.0305 (13) | 0.0283 (13) | 0.0028 (9) | −0.0007 (9) | −0.0079 (11) |
C26 | 0.0190 (10) | 0.0180 (11) | 0.0203 (11) | −0.0023 (8) | 0.0044 (8) | −0.0057 (9) |
C3 | 0.0145 (9) | 0.0136 (10) | 0.0155 (10) | 0.0001 (8) | −0.0012 (8) | −0.0023 (8) |
N4 | 0.0134 (8) | 0.0203 (9) | 0.0148 (9) | −0.0005 (7) | −0.0016 (7) | −0.0058 (7) |
C4 | 0.0165 (9) | 0.0267 (12) | 0.0124 (10) | −0.0006 (8) | −0.0022 (8) | −0.0042 (9) |
C41 | 0.0136 (9) | 0.0280 (12) | 0.0174 (11) | −0.0041 (8) | −0.0028 (8) | −0.0081 (9) |
C42 | 0.0150 (9) | 0.0278 (12) | 0.0158 (11) | −0.0017 (8) | −0.0030 (8) | −0.0046 (9) |
C43 | 0.0198 (10) | 0.0381 (14) | 0.0187 (12) | −0.0027 (9) | −0.0013 (9) | −0.0139 (10) |
C44 | 0.0343 (12) | 0.0319 (13) | 0.0291 (13) | −0.0102 (10) | 0.0015 (10) | −0.0180 (11) |
C45 | 0.0445 (14) | 0.0265 (13) | 0.0261 (13) | −0.0139 (11) | 0.0035 (11) | −0.0095 (11) |
C46 | 0.0316 (12) | 0.0319 (13) | 0.0196 (12) | −0.0123 (10) | 0.0053 (9) | −0.0122 (10) |
C5 | 0.0183 (9) | 0.0099 (10) | 0.0138 (10) | −0.0034 (8) | 0.0013 (8) | −0.0011 (8) |
C51 | 0.0169 (9) | 0.0216 (11) | 0.0155 (11) | −0.0010 (8) | −0.0004 (8) | −0.0066 (9) |
N5 | 0.0162 (8) | 0.0167 (9) | 0.0152 (9) | −0.0011 (7) | 0.0001 (7) | 0.0000 (7) |
O5A | 0.0112 (6) | 0.0253 (8) | 0.0243 (8) | 0.0014 (6) | −0.0030 (6) | −0.0051 (7) |
O5B | 0.0207 (7) | 0.0189 (8) | 0.0234 (8) | −0.0016 (6) | −0.0047 (6) | −0.0087 (7) |
N6 | 0.0113 (7) | 0.0181 (9) | 0.0128 (9) | −0.0013 (6) | −0.0006 (6) | −0.0046 (7) |
C6 | 0.0168 (9) | 0.0225 (11) | 0.0113 (10) | 0.0013 (8) | −0.0017 (8) | −0.0055 (9) |
C61 | 0.0184 (9) | 0.0246 (11) | 0.0084 (10) | −0.0007 (8) | 0.0007 (8) | −0.0055 (9) |
C62 | 0.0201 (10) | 0.0289 (13) | 0.0161 (11) | 0.0011 (9) | 0.0013 (8) | −0.0017 (10) |
C63 | 0.0360 (12) | 0.0231 (12) | 0.0205 (12) | 0.0019 (10) | 0.0055 (10) | 0.0017 (10) |
C64 | 0.0382 (13) | 0.0322 (14) | 0.0211 (12) | −0.0163 (11) | 0.0065 (10) | −0.0040 (11) |
C65 | 0.0189 (10) | 0.0457 (15) | 0.0231 (12) | −0.0097 (10) | −0.0017 (9) | −0.0016 (11) |
C66 | 0.0195 (10) | 0.0303 (13) | 0.0163 (11) | 0.0012 (9) | 0.0002 (8) | 0.0014 (10) |
C7 | 0.0132 (9) | 0.0142 (10) | 0.0132 (10) | −0.0004 (8) | −0.0019 (7) | −0.0005 (8) |
N8 | 0.0123 (7) | 0.0170 (9) | 0.0153 (9) | −0.0004 (6) | −0.0036 (6) | −0.0025 (7) |
C8 | 0.0134 (9) | 0.0208 (11) | 0.0148 (10) | −0.0001 (8) | −0.0022 (8) | −0.0040 (9) |
C81 | 0.0096 (8) | 0.0204 (11) | 0.0174 (10) | 0.0006 (8) | −0.0046 (8) | −0.0047 (9) |
C82 | 0.0152 (9) | 0.0198 (11) | 0.0175 (11) | −0.0012 (8) | −0.0041 (8) | −0.0043 (9) |
C83 | 0.0193 (10) | 0.0317 (13) | 0.0171 (11) | −0.0014 (9) | −0.0028 (8) | −0.0027 (10) |
C84 | 0.0209 (10) | 0.0261 (13) | 0.0232 (12) | −0.0025 (9) | −0.0049 (9) | 0.0071 (10) |
C85 | 0.0261 (11) | 0.0160 (11) | 0.0384 (14) | 0.0018 (9) | −0.0063 (10) | −0.0023 (11) |
C86 | 0.0201 (10) | 0.0229 (12) | 0.0249 (12) | 0.0036 (9) | −0.0038 (9) | −0.0079 (10) |
C9 | 0.0140 (9) | 0.0165 (10) | 0.0170 (11) | −0.0026 (8) | −0.0006 (8) | −0.0039 (9) |
N10 | 0.0180 (8) | 0.0161 (9) | 0.0159 (9) | 0.0005 (7) | −0.0025 (7) | −0.0040 (7) |
C10 | 0.0206 (10) | 0.0193 (11) | 0.0217 (12) | −0.0003 (9) | −0.0055 (9) | −0.0053 (9) |
C101 | 0.0233 (10) | 0.0174 (11) | 0.0146 (10) | −0.0008 (8) | 0.0011 (8) | −0.0023 (9) |
C102 | 0.0221 (10) | 0.0233 (12) | 0.0197 (11) | −0.0039 (9) | −0.0010 (9) | −0.0047 (9) |
C103 | 0.0384 (12) | 0.0162 (11) | 0.0227 (12) | −0.0009 (9) | −0.0010 (10) | −0.0064 (10) |
C104 | 0.0290 (11) | 0.0242 (12) | 0.0229 (12) | 0.0069 (9) | 0.0008 (9) | −0.0065 (10) |
C105 | 0.0205 (10) | 0.0300 (13) | 0.0242 (12) | 0.0005 (9) | −0.0018 (9) | −0.0075 (10) |
C106 | 0.0245 (10) | 0.0225 (12) | 0.0187 (11) | −0.0033 (9) | 0.0010 (9) | −0.0070 (9) |
C11 | 0.0207 (10) | 0.0174 (11) | 0.0190 (11) | −0.0017 (8) | −0.0007 (8) | −0.0028 (9) |
N12 | 0.0192 (8) | 0.0157 (9) | 0.0145 (9) | 0.0006 (7) | −0.0007 (7) | −0.0009 (7) |
C12 | 0.0253 (10) | 0.0217 (11) | 0.0143 (11) | 0.0004 (9) | 0.0006 (9) | −0.0011 (9) |
C121 | 0.0320 (11) | 0.0182 (11) | 0.0149 (11) | −0.0012 (9) | −0.0043 (9) | −0.0036 (9) |
C122 | 0.0335 (12) | 0.0231 (12) | 0.0204 (12) | −0.0001 (10) | 0.0029 (10) | −0.0053 (10) |
C123 | 0.0491 (14) | 0.0204 (12) | 0.0185 (12) | 0.0002 (11) | 0.0008 (11) | −0.0013 (10) |
C124 | 0.0553 (16) | 0.0182 (12) | 0.0292 (14) | 0.0032 (11) | −0.0240 (12) | −0.0028 (11) |
C125 | 0.0393 (14) | 0.0294 (14) | 0.0629 (19) | −0.0077 (11) | −0.0304 (14) | 0.0009 (14) |
C126 | 0.0355 (13) | 0.0225 (13) | 0.0465 (16) | −0.0090 (10) | −0.0139 (12) | 0.0063 (12) |
C1—N2 | 1.435 (2) | C62—C63 | 1.382 (3) |
C1—N12 | 1.479 (2) | C63—C64 | 1.381 (3) |
C1—C9 | 1.552 (3) | C64—C65 | 1.378 (3) |
N2—C3 | 1.424 (2) | C65—C66 | 1.389 (3) |
N2—C2 | 1.468 (2) | C7—N8 | 1.450 (2) |
C2—C21 | 1.510 (3) | N8—C9 | 1.464 (2) |
C21—C22 | 1.387 (3) | N8—C8 | 1.484 (2) |
C21—C26 | 1.398 (3) | C8—C81 | 1.513 (3) |
C22—C23 | 1.391 (3) | C81—C86 | 1.392 (3) |
C23—C24 | 1.379 (3) | C81—C82 | 1.398 (3) |
C24—C25 | 1.381 (3) | C82—C83 | 1.388 (3) |
C25—C26 | 1.384 (3) | C83—C84 | 1.389 (3) |
C3—N4 | 1.489 (2) | C84—C85 | 1.379 (3) |
C3—C7 | 1.547 (3) | C85—C86 | 1.396 (3) |
N4—C5 | 1.353 (2) | C9—N10 | 1.462 (2) |
N4—C4 | 1.457 (2) | N10—C10 | 1.458 (3) |
C4—C41 | 1.510 (3) | N10—C11 | 1.458 (3) |
C41—C46 | 1.396 (3) | C10—C101 | 1.516 (3) |
C41—C42 | 1.397 (3) | C101—C102 | 1.387 (3) |
C42—C43 | 1.388 (3) | C101—C106 | 1.391 (3) |
C43—C44 | 1.387 (3) | C102—C103 | 1.394 (3) |
C44—C45 | 1.388 (3) | C103—C104 | 1.385 (3) |
C45—C46 | 1.388 (3) | C104—C105 | 1.386 (3) |
C5—N6 | 1.344 (2) | C105—C106 | 1.388 (3) |
C5—C51 | 1.420 (3) | C11—N12 | 1.459 (3) |
C51—N5 | 1.359 (2) | N12—C12 | 1.461 (3) |
N5—O5B | 1.258 (2) | C12—C121 | 1.513 (3) |
N5—O5A | 1.2738 (19) | C121—C122 | 1.383 (3) |
N6—C7 | 1.475 (2) | C121—C126 | 1.388 (3) |
N6—C6 | 1.478 (2) | C122—C123 | 1.389 (3) |
C6—C61 | 1.511 (3) | C123—C124 | 1.373 (3) |
C61—C66 | 1.395 (3) | C124—C125 | 1.381 (4) |
C61—C62 | 1.397 (3) | C125—C126 | 1.390 (3) |
N2—C1—N12 | 113.51 (15) | C65—C64—C63 | 119.6 (2) |
N2—C1—C9 | 113.72 (16) | C64—C65—C66 | 120.4 (2) |
N12—C1—C9 | 104.29 (15) | C65—C66—C61 | 120.9 (2) |
C3—N2—C1 | 119.55 (15) | N8—C7—N6 | 112.99 (15) |
C3—N2—C2 | 119.09 (16) | N8—C7—C3 | 116.25 (15) |
C1—N2—C2 | 121.22 (15) | N6—C7—C3 | 104.84 (14) |
N2—C2—C21 | 113.62 (16) | C7—N8—C9 | 114.19 (15) |
C22—C21—C26 | 118.54 (19) | C7—N8—C8 | 111.40 (15) |
C22—C21—C2 | 121.59 (18) | C9—N8—C8 | 112.55 (14) |
C26—C21—C2 | 119.84 (18) | N8—C8—C81 | 111.91 (14) |
C21—C22—C23 | 120.6 (2) | C86—C81—C82 | 118.48 (19) |
C24—C23—C22 | 120.0 (2) | C86—C81—C8 | 120.79 (18) |
C23—C24—C25 | 120.1 (2) | C82—C81—C8 | 120.73 (18) |
C24—C25—C26 | 119.9 (2) | C83—C82—C81 | 121.06 (19) |
C25—C26—C21 | 120.8 (2) | C82—C83—C84 | 119.7 (2) |
N2—C3—N4 | 115.51 (15) | C85—C84—C83 | 119.9 (2) |
N2—C3—C7 | 114.32 (16) | C84—C85—C86 | 120.4 (2) |
N4—C3—C7 | 101.23 (14) | C81—C86—C85 | 120.4 (2) |
C5—N4—C4 | 126.72 (16) | N10—C9—N8 | 111.21 (15) |
C5—N4—C3 | 112.26 (15) | N10—C9—C1 | 104.46 (15) |
C4—N4—C3 | 119.57 (15) | N8—C9—C1 | 116.32 (16) |
N4—C4—C41 | 111.77 (17) | C10—N10—C11 | 113.75 (16) |
C46—C41—C42 | 118.3 (2) | C10—N10—C9 | 112.08 (15) |
C46—C41—C4 | 121.49 (18) | C11—N10—C9 | 105.13 (15) |
C42—C41—C4 | 120.10 (19) | N10—C10—C101 | 113.14 (16) |
C43—C42—C41 | 120.8 (2) | C102—C101—C106 | 119.06 (18) |
C44—C43—C42 | 120.2 (2) | C102—C101—C10 | 119.98 (18) |
C43—C44—C45 | 119.7 (2) | C106—C101—C10 | 120.87 (18) |
C46—C45—C44 | 120.0 (2) | C101—C102—C103 | 120.78 (19) |
C45—C46—C41 | 120.9 (2) | C104—C103—C102 | 119.7 (2) |
N6—C5—N4 | 110.67 (16) | C103—C104—C105 | 119.84 (19) |
N6—C5—C51 | 129.85 (18) | C104—C105—C106 | 120.4 (2) |
N4—C5—C51 | 119.12 (17) | C105—C106—C101 | 120.3 (2) |
N5—C51—C5 | 126.81 (18) | N10—C11—N12 | 102.93 (15) |
O5B—N5—O5A | 120.18 (15) | C11—N12—C12 | 114.32 (16) |
O5B—N5—C51 | 121.79 (16) | C11—N12—C1 | 104.87 (15) |
O5A—N5—C51 | 118.02 (16) | C12—N12—C1 | 111.11 (15) |
C5—N6—C7 | 110.57 (15) | N12—C12—C121 | 114.28 (16) |
C5—N6—C6 | 127.34 (15) | C122—C121—C126 | 118.7 (2) |
C7—N6—C6 | 116.54 (15) | C122—C121—C12 | 119.50 (19) |
N6—C6—C61 | 112.49 (16) | C126—C121—C12 | 121.8 (2) |
C66—C61—C62 | 117.7 (2) | C121—C122—C123 | 121.2 (2) |
C66—C61—C6 | 121.05 (18) | C124—C123—C122 | 119.8 (2) |
C62—C61—C6 | 121.27 (17) | C123—C124—C125 | 119.7 (2) |
C63—C62—C61 | 121.20 (19) | C124—C125—C126 | 120.7 (2) |
C64—C63—C62 | 120.3 (2) | C121—C126—C125 | 119.9 (2) |
N12—C1—N2—C3 | 79.3 (2) | N2—C3—C7—N8 | 5.4 (2) |
C9—C1—N2—C3 | −39.7 (2) | N4—C3—C7—N8 | 130.25 (16) |
N12—C1—N2—C2 | −105.03 (19) | N2—C3—C7—N6 | −120.15 (16) |
C9—C1—N2—C2 | 135.94 (17) | N4—C3—C7—N6 | 4.70 (19) |
C3—N2—C2—C21 | 71.8 (2) | N6—C7—N8—C9 | 78.38 (19) |
C1—N2—C2—C21 | −103.9 (2) | C3—C7—N8—C9 | −42.9 (2) |
N2—C2—C21—C22 | −102.5 (2) | N6—C7—N8—C8 | −152.75 (15) |
N2—C2—C21—C26 | 75.4 (2) | C3—C7—N8—C8 | 85.94 (19) |
C26—C21—C22—C23 | −1.0 (3) | C7—N8—C8—C81 | 62.4 (2) |
C2—C21—C22—C23 | 176.93 (19) | C9—N8—C8—C81 | −167.87 (16) |
C21—C22—C23—C24 | 0.4 (3) | N8—C8—C81—C86 | −117.16 (19) |
C22—C23—C24—C25 | 0.6 (3) | N8—C8—C81—C82 | 62.5 (2) |
C23—C24—C25—C26 | −1.0 (3) | C86—C81—C82—C83 | −0.1 (3) |
C24—C25—C26—C21 | 0.4 (3) | C8—C81—C82—C83 | −179.76 (17) |
C22—C21—C26—C25 | 0.6 (3) | C81—C82—C83—C84 | 0.8 (3) |
C2—C21—C26—C25 | −177.32 (18) | C82—C83—C84—C85 | −0.8 (3) |
C1—N2—C3—N4 | −79.6 (2) | C83—C84—C85—C86 | 0.0 (3) |
C2—N2—C3—N4 | 104.71 (19) | C82—C81—C86—C85 | −0.7 (3) |
C1—N2—C3—C7 | 37.3 (2) | C8—C81—C86—C85 | 179.00 (18) |
C2—N2—C3—C7 | −138.40 (17) | C84—C85—C86—C81 | 0.7 (3) |
N2—C3—N4—C5 | 122.50 (18) | C7—N8—C9—N10 | −79.14 (19) |
C7—C3—N4—C5 | −1.5 (2) | C8—N8—C9—N10 | 152.58 (16) |
N2—C3—N4—C4 | −44.7 (2) | C7—N8—C9—C1 | 40.3 (2) |
C7—C3—N4—C4 | −168.73 (17) | C8—N8—C9—C1 | −88.03 (19) |
C5—N4—C4—C41 | 131.66 (19) | N2—C1—C9—N10 | 122.62 (16) |
C3—N4—C4—C41 | −63.2 (2) | N12—C1—C9—N10 | −1.54 (19) |
N4—C4—C41—C46 | −28.2 (3) | N2—C1—C9—N8 | −0.4 (2) |
N4—C4—C41—C42 | 148.89 (17) | N12—C1—C9—N8 | −124.52 (16) |
C46—C41—C42—C43 | 0.9 (3) | N8—C9—N10—C10 | −83.20 (19) |
C4—C41—C42—C43 | −176.23 (17) | C1—C9—N10—C10 | 150.56 (16) |
C41—C42—C43—C44 | 1.0 (3) | N8—C9—N10—C11 | 152.76 (16) |
C42—C43—C44—C45 | −1.2 (3) | C1—C9—N10—C11 | 26.51 (18) |
C43—C44—C45—C46 | −0.6 (3) | C11—N10—C10—C101 | −67.1 (2) |
C44—C45—C46—C41 | 2.6 (3) | C9—N10—C10—C101 | 173.83 (16) |
C42—C41—C46—C45 | −2.8 (3) | N10—C10—C101—C102 | 150.15 (19) |
C4—C41—C46—C45 | 174.37 (19) | N10—C10—C101—C106 | −33.3 (3) |
C4—N4—C5—N6 | 163.41 (18) | C106—C101—C102—C103 | −1.8 (3) |
C3—N4—C5—N6 | −2.7 (2) | C10—C101—C102—C103 | 174.82 (19) |
C4—N4—C5—C51 | −22.8 (3) | C101—C102—C103—C104 | 1.1 (3) |
C3—N4—C5—C51 | 171.11 (17) | C102—C103—C104—C105 | 0.3 (3) |
N6—C5—C51—N5 | −29.1 (3) | C103—C104—C105—C106 | −1.1 (3) |
N4—C5—C51—N5 | 158.46 (19) | C104—C105—C106—C101 | 0.5 (3) |
C5—C51—N5—O5B | −11.7 (3) | C102—C101—C106—C105 | 1.0 (3) |
C5—C51—N5—O5A | 169.41 (19) | C10—C101—C106—C105 | −175.60 (19) |
N4—C5—N6—C7 | 6.0 (2) | C10—N10—C11—N12 | −165.09 (14) |
C51—C5—N6—C7 | −166.9 (2) | C9—N10—C11—N12 | −42.11 (18) |
N4—C5—N6—C6 | 158.47 (18) | N10—C11—N12—C12 | 162.75 (15) |
C51—C5—N6—C6 | −14.5 (3) | N10—C11—N12—C1 | 40.83 (18) |
C5—N6—C6—C61 | −62.6 (2) | N2—C1—N12—C11 | −148.21 (16) |
C7—N6—C6—C61 | 88.42 (19) | C9—C1—N12—C11 | −23.91 (18) |
N6—C6—C61—C66 | 100.7 (2) | N2—C1—N12—C12 | 87.80 (19) |
N6—C6—C61—C62 | −78.6 (2) | C9—C1—N12—C12 | −147.91 (16) |
C66—C61—C62—C63 | −2.5 (3) | C11—N12—C12—C121 | 64.0 (2) |
C6—C61—C62—C63 | 176.83 (19) | C1—N12—C12—C121 | −177.57 (17) |
C61—C62—C63—C64 | 1.3 (3) | N12—C12—C121—C122 | −140.5 (2) |
C62—C63—C64—C65 | 0.8 (3) | N12—C12—C121—C126 | 42.0 (3) |
C63—C64—C65—C66 | −1.5 (4) | C126—C121—C122—C123 | 1.8 (3) |
C64—C65—C66—C61 | 0.2 (3) | C12—C121—C122—C123 | −175.7 (2) |
C62—C61—C66—C65 | 1.7 (3) | C121—C122—C123—C124 | −0.2 (3) |
C6—C61—C66—C65 | −177.58 (19) | C122—C123—C124—C125 | −0.9 (4) |
C5—N6—C7—N8 | −134.28 (17) | C123—C124—C125—C126 | 0.4 (4) |
C6—N6—C7—N8 | 70.0 (2) | C122—C121—C126—C125 | −2.3 (4) |
C5—N6—C7—C3 | −6.7 (2) | C12—C121—C126—C125 | 175.2 (2) |
C6—N6—C7—C3 | −162.45 (15) | C124—C125—C126—C121 | 1.2 (4) |