Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802017658/cf6210sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802017658/cf6210Isup2.hkl |
CCDC reference: 200755
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.051
- wR factor = 0.147
- Data-to-parameter ratio = 10.9
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
THETM_01 Alert B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5553
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
0 Alert Level C = Please check
Data collection: SMART (Siemens, 1994); cell refinement: SAINT (Siemens, 1994); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1999); software used to prepare material for publication: SHELXL97.
2C32H28N2O·C3H6O | Z = 2 |
Mr = 971.21 | F(000) = 1032 |
Triclinic, P1 | Dx = 1.223 Mg m−3 |
Hall symbol: -P 1 | Cu Kα radiation, λ = 1.54180 Å |
a = 12.6087 (14) Å | Cell parameters from 1016 reflections |
b = 13.7214 (12) Å | θ = 12–31° |
c = 17.056 (2) Å | µ = 0.58 mm−1 |
α = 92.76 (1)° | T = 293 K |
β = 103.57 (1)° | Needles, colourless |
γ = 111.60 (1)° | 0.34 × 0.26 × 0.12 mm |
V = 2637.4 (5) Å3 |
Siemens SMART CCD diffractometer | 7313 independent reflections |
Radiation source: fine-focus sealed tube | 5907 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
Detector resolution: 8 pixels mm-1 | θmax = 58.9°, θmin = 2.7° |
ω scans | h = −10→14 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −15→15 |
Tmin = 0.853, Tmax = 0.929 | l = −18→18 |
10907 measured reflections |
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)] = 0.051 | H-atom parameters constrained |
wR(F2) = 0.147 | w = 1/[σ2(Fo2) + (0.0611P)2 + 0.8497P] where P = (Fo2 + 2Fc2)/3 |
S = 1.11 | (Δ/σ)max < 0.001 |
7313 reflections | Δρmax = 0.23 e Å−3 |
668 parameters | Δρmin = −0.23 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: 0.0026 (2) |
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 | ||
N1A | 0.80037 (15) | 0.08443 (15) | 0.38558 (10) | 0.0480 (5) | |
C2A | 0.88221 (18) | 0.04455 (17) | 0.43890 (13) | 0.0457 (5) | |
H2A1 | 0.9310 | 0.0293 | 0.4078 | 0.055* | |
H2A2 | 0.9344 | 0.1001 | 0.4839 | 0.055* | |
N3A | 0.82221 (14) | −0.05093 (14) | 0.47210 (10) | 0.0441 (4) | |
C4A | 0.74941 (19) | −0.13547 (18) | 0.40171 (13) | 0.0477 (5) | |
H4A | 0.8032 | −0.1361 | 0.3686 | 0.057* | |
C41A | 0.7051 (2) | −0.24597 (18) | 0.42565 (14) | 0.0520 (6) | |
C42A | 0.5903 (3) | −0.3194 (2) | 0.39799 (18) | 0.0771 (8) | |
H42A | 0.5329 | −0.3010 | 0.3647 | 0.093* | |
C43A | 0.7547 (3) | −0.3785 (2) | 0.49576 (19) | 0.0791 (8) | |
H43A | 0.8113 | −0.3974 | 0.5294 | 0.095* | |
C44A | 0.6407 (4) | −0.4505 (2) | 0.4675 (2) | 0.0897 (10) | |
H44A | 0.6191 | −0.5187 | 0.4810 | 0.108* | |
C45A | 0.5591 (4) | −0.4206 (3) | 0.4192 (2) | 0.1013 (11) | |
H45A | 0.4809 | −0.4689 | 0.3999 | 0.122* | |
C46A | 0.7865 (2) | −0.2782 (2) | 0.47475 (17) | 0.0679 (7) | |
H46A | 0.8650 | −0.2306 | 0.4941 | 0.081* | |
C5A | 0.65451 (19) | −0.1024 (2) | 0.34737 (13) | 0.0531 (6) | |
H5A | 0.6027 | −0.1587 | 0.3018 | 0.064* | |
C6A | 0.5833 (2) | −0.0733 (2) | 0.39666 (13) | 0.0524 (6) | |
O1A | 0.47528 (14) | −0.10945 (16) | 0.37686 (10) | 0.0709 (5) | |
C7A | 0.65949 (19) | 0.01111 (18) | 0.46867 (13) | 0.0483 (5) | |
H7A | 0.6109 | 0.0270 | 0.5005 | 0.058* | |
C8A | 0.7270 (2) | 0.11079 (18) | 0.43228 (13) | 0.0497 (6) | |
H8A | 0.6663 | 0.1249 | 0.3926 | 0.060* | |
C81A | 0.7973 (2) | 0.21226 (18) | 0.49320 (14) | 0.0508 (6) | |
C82A | 0.7519 (3) | 0.2383 (2) | 0.55432 (17) | 0.0704 (7) | |
H82A | 0.6807 | 0.1908 | 0.5608 | 0.084* | |
C85A | 0.9639 (3) | 0.3795 (2) | 0.53926 (18) | 0.0755 (8) | |
H53A | 1.0363 | 0.4267 | 0.5344 | 0.091* | |
C84A | 0.9176 (3) | 0.4045 (2) | 0.5985 (2) | 0.0849 (9) | |
H84A | 0.9578 | 0.4685 | 0.6335 | 0.102* | |
C83A | 0.8119 (3) | 0.3347 (3) | 0.6056 (2) | 0.0865 (9) | |
H83A | 0.7796 | 0.3518 | 0.6454 | 0.104* | |
C86A | 0.9044 (2) | 0.28512 (19) | 0.48656 (16) | 0.0608 (7) | |
H86A | 0.9366 | 0.2701 | 0.4460 | 0.073* | |
C9A | 0.7206 (2) | 0.00208 (19) | 0.31543 (13) | 0.0527 (6) | |
H9A | 0.6596 | 0.0272 | 0.2890 | 0.063* | |
C91A | 0.7838 (2) | −0.0094 (2) | 0.25135 (13) | 0.0561 (6) | |
C92A | 0.7483 (2) | −0.1037 (2) | 0.19989 (15) | 0.0691 (7) | |
H92A | 0.6887 | −0.1642 | 0.2072 | 0.083* | |
C93A | 0.8005 (3) | −0.1085 (3) | 0.13784 (17) | 0.0827 (9) | |
H93A | 0.7760 | −0.1723 | 0.1039 | 0.099* | |
C94A | 0.8882 (3) | −0.0200 (3) | 0.12592 (18) | 0.0888 (10) | |
H94A | 0.9232 | −0.0236 | 0.0841 | 0.107* | |
C95A | 0.9241 (3) | 0.0739 (3) | 0.17617 (19) | 0.0911 (10) | |
H95A | 0.9831 | 0.1344 | 0.1682 | 0.109* | |
C96A | 0.8725 (3) | 0.0787 (2) | 0.23855 (16) | 0.0737 (8) | |
H96A | 0.8980 | 0.1426 | 0.2726 | 0.088* | |
C10A | 0.75245 (18) | −0.02359 (17) | 0.52255 (12) | 0.0441 (5) | |
H10A | 0.8087 | 0.0399 | 0.5608 | 0.053* | |
C11A | 0.70444 (19) | −0.10593 (17) | 0.57514 (12) | 0.0449 (5) | |
C12A | 0.5848 (2) | −0.1600 (2) | 0.56731 (15) | 0.0598 (6) | |
H12A | 0.5299 | −0.1477 | 0.5265 | 0.072* | |
C13A | 0.5447 (3) | −0.2321 (2) | 0.61866 (17) | 0.0680 (7) | |
H13A | 0.4637 | −0.2678 | 0.6118 | 0.082* | |
C14A | 0.6241 (3) | −0.2506 (2) | 0.67929 (17) | 0.0700 (8) | |
H14A | 0.5978 | −0.2994 | 0.7136 | 0.084* | |
C15A | 0.7435 (3) | −0.1963 (2) | 0.68905 (16) | 0.0709 (7) | |
H15A | 0.7978 | −0.2081 | 0.7307 | 0.085* | |
C16A | 0.7838 (2) | −0.1247 (2) | 0.63823 (14) | 0.0594 (6) | |
H16A | 0.8649 | −0.0886 | 0.6461 | 0.071* | |
N1B | 0.34468 (15) | 0.74897 (13) | −0.02138 (10) | 0.0436 (4) | |
C2B | 0.21908 (19) | 0.68652 (17) | −0.02756 (13) | 0.0438 (5) | |
H2B1 | 0.1860 | 0.7327 | −0.0069 | 0.053* | |
H2B2 | 0.1768 | 0.6613 | −0.0847 | 0.053* | |
N3B | 0.19843 (15) | 0.59501 (13) | 0.01698 (10) | 0.0420 (4) | |
C4B | 0.24574 (18) | 0.52321 (16) | −0.01815 (13) | 0.0430 (5) | |
H4B | 0.2070 | 0.5082 | −0.0769 | 0.052* | |
C41B | 0.21317 (19) | 0.41601 (16) | 0.01159 (12) | 0.0436 (5) | |
C42B | 0.2970 (2) | 0.37658 (18) | 0.04646 (15) | 0.0565 (6) | |
H42B | 0.3769 | 0.4177 | 0.0536 | 0.068* | |
C43B | 0.2650 (3) | 0.2779 (2) | 0.07080 (17) | 0.0649 (7) | |
H43B | 0.3231 | 0.2538 | 0.0947 | 0.078* | |
C44B | 0.1483 (3) | 0.2155 (2) | 0.05998 (17) | 0.0669 (7) | |
H44B | 0.1266 | 0.1489 | 0.0763 | 0.080* | |
C45B | 0.0633 (3) | 0.2521 (2) | 0.0248 (2) | 0.0783 (8) | |
H45B | −0.0164 | 0.2096 | 0.0165 | 0.094* | |
C46B | 0.0959 (2) | 0.3517 (2) | 0.00155 (17) | 0.0658 (7) | |
H46B | 0.0374 | 0.3759 | −0.0213 | 0.079* | |
C5B | 0.37971 (19) | 0.58357 (17) | −0.00941 (13) | 0.0443 (5) | |
H5B | 0.4126 | 0.5371 | −0.0312 | 0.053* | |
C6B | 0.44455 (19) | 0.62772 (17) | 0.07873 (14) | 0.0472 (5) | |
O1B | 0.53423 (15) | 0.61642 (14) | 0.11460 (11) | 0.0655 (5) | |
C7B | 0.39377 (19) | 0.69650 (16) | 0.11585 (13) | 0.0452 (5) | |
H7B | 0.4361 | 0.7225 | 0.1736 | 0.054* | |
C8B | 0.4117 (2) | 0.79056 (16) | 0.06467 (13) | 0.0452 (5) | |
H8B | 0.4958 | 0.8203 | 0.0660 | 0.054* | |
C81B | 0.3843 (2) | 0.88178 (17) | 0.09699 (13) | 0.0492 (6) | |
C82B | 0.3590 (3) | 0.9493 (2) | 0.04468 (16) | 0.0726 (8) | |
H82B | 0.3533 | 0.9354 | −0.0104 | 0.087* | |
C83B | 0.3423 (3) | 1.0370 (2) | 0.07313 (18) | 0.0928 (11) | |
H83B | 0.3243 | 1.0810 | 0.0371 | 0.111* | |
C84B | 0.3521 (3) | 1.0595 (2) | 0.15445 (17) | 0.0871 (10) | |
H84B | 0.3425 | 1.1194 | 0.1737 | 0.104* | |
C85B | 0.3762 (3) | 0.9932 (2) | 0.20719 (16) | 0.0715 (8) | |
H85B | 0.3817 | 1.0077 | 0.2622 | 0.086* | |
C86B | 0.3923 (2) | 0.90490 (19) | 0.17877 (14) | 0.0583 (6) | |
H86B | 0.4086 | 0.8605 | 0.2150 | 0.070* | |
C9B | 0.3963 (2) | 0.68192 (17) | −0.05547 (13) | 0.0468 (5) | |
H9B | 0.4818 | 0.7236 | −0.0428 | 0.056* | |
C91B | 0.3500 (2) | 0.65604 (17) | −0.14824 (13) | 0.0489 (6) | |
C92B | 0.3551 (2) | 0.5704 (2) | −0.19113 (16) | 0.0635 (7) | |
H92B | 0.3850 | 0.5257 | −0.1628 | 0.076* | |
C93B | 0.3164 (3) | 0.5502 (2) | −0.27532 (16) | 0.0746 (8) | |
H93B | 0.3213 | 0.4925 | −0.3030 | 0.090* | |
C94B | 0.2711 (3) | 0.6145 (2) | −0.31822 (16) | 0.0718 (8) | |
H94B | 0.2442 | 0.6002 | −0.3748 | 0.086* | |
C95B | 0.2655 (3) | 0.7002 (2) | −0.27711 (16) | 0.0708 (7) | |
H95B | 0.2344 | 0.7439 | −0.3059 | 0.085* | |
C96B | 0.3062 (2) | 0.7219 (2) | −0.19267 (15) | 0.0630 (7) | |
H96B | 0.3042 | 0.7813 | −0.1654 | 0.076* | |
C10B | 0.25869 (19) | 0.63749 (17) | 0.10467 (12) | 0.0435 (5) | |
H10B | 0.2308 | 0.6928 | 0.1172 | 0.052* | |
C11B | 0.2202 (2) | 0.55679 (17) | 0.16118 (12) | 0.0465 (5) | |
C12B | 0.2962 (2) | 0.52597 (19) | 0.21650 (15) | 0.0592 (6) | |
H12B | 0.3768 | 0.5541 | 0.2202 | 0.071* | |
C13B | 0.2532 (3) | 0.4533 (2) | 0.26676 (17) | 0.0732 (8) | |
H13B | 0.3056 | 0.4331 | 0.3036 | 0.088* | |
C14B | 0.1358 (3) | 0.4110 (2) | 0.26321 (16) | 0.0717 (8) | |
H14B | 0.1080 | 0.3616 | 0.2967 | 0.086* | |
C15B | 0.0595 (3) | 0.4420 (3) | 0.20980 (15) | 0.0787 (9) | |
H15B | −0.0207 | 0.4148 | 0.2074 | 0.094* | |
C16B | 0.1015 (2) | 0.5138 (2) | 0.15952 (15) | 0.0698 (8) | |
H16B | 0.0485 | 0.5340 | 0.1233 | 0.084* | |
C32 | 1.1099 (5) | 0.3049 (3) | 0.7543 (3) | 0.1538 (19) | |
H32A | 1.1675 | 0.3167 | 0.7238 | 0.231* | |
H32B | 1.1463 | 0.3049 | 0.8105 | 0.231* | |
H32C | 1.0803 | 0.3602 | 0.7503 | 0.231* | |
C33 | 1.0110 (3) | 0.2016 (3) | 0.7209 (2) | 0.0932 (10) | |
C34 | 0.9117 (4) | 0.1685 (4) | 0.7603 (3) | 0.1431 (17) | |
H34A | 0.8535 | 0.1003 | 0.7331 | 0.215* | |
H34B | 0.8759 | 0.2196 | 0.7564 | 0.215* | |
H34C | 0.9418 | 0.1643 | 0.8166 | 0.215* | |
O3 | 1.0089 (2) | 0.1446 (2) | 0.66400 (16) | 0.1133 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1A | 0.0396 (10) | 0.0603 (12) | 0.0437 (10) | 0.0179 (9) | 0.0127 (8) | 0.0111 (9) |
C2A | 0.0338 (11) | 0.0536 (13) | 0.0461 (12) | 0.0131 (10) | 0.0112 (10) | 0.0061 (10) |
N3A | 0.0335 (9) | 0.0494 (10) | 0.0442 (10) | 0.0112 (8) | 0.0099 (8) | 0.0044 (8) |
C4A | 0.0368 (12) | 0.0559 (14) | 0.0451 (12) | 0.0107 (10) | 0.0141 (10) | 0.0038 (10) |
C41A | 0.0470 (14) | 0.0561 (14) | 0.0467 (13) | 0.0111 (12) | 0.0180 (11) | −0.0017 (11) |
C42A | 0.0615 (18) | 0.0690 (19) | 0.0736 (18) | 0.0012 (15) | 0.0098 (14) | 0.0027 (15) |
C43A | 0.099 (2) | 0.0654 (19) | 0.087 (2) | 0.0359 (18) | 0.0431 (18) | 0.0209 (16) |
C44A | 0.123 (3) | 0.0529 (17) | 0.086 (2) | 0.013 (2) | 0.053 (2) | 0.0059 (16) |
C45A | 0.093 (3) | 0.067 (2) | 0.101 (3) | −0.0144 (19) | 0.026 (2) | 0.0033 (19) |
C46A | 0.0596 (16) | 0.0578 (16) | 0.0846 (19) | 0.0182 (13) | 0.0237 (15) | 0.0149 (14) |
C5A | 0.0371 (12) | 0.0693 (15) | 0.0413 (12) | 0.0098 (11) | 0.0083 (10) | 0.0049 (11) |
C6A | 0.0371 (14) | 0.0712 (16) | 0.0456 (13) | 0.0168 (12) | 0.0101 (10) | 0.0207 (11) |
O1A | 0.0328 (10) | 0.1113 (15) | 0.0572 (10) | 0.0163 (9) | 0.0095 (8) | 0.0187 (10) |
C7A | 0.0377 (12) | 0.0667 (15) | 0.0454 (12) | 0.0227 (11) | 0.0155 (10) | 0.0142 (11) |
C8A | 0.0430 (13) | 0.0661 (15) | 0.0473 (13) | 0.0259 (11) | 0.0163 (10) | 0.0181 (11) |
C81A | 0.0531 (14) | 0.0569 (14) | 0.0514 (13) | 0.0279 (12) | 0.0183 (11) | 0.0161 (11) |
C82A | 0.0668 (17) | 0.0783 (19) | 0.0754 (18) | 0.0296 (15) | 0.0346 (15) | 0.0108 (15) |
C85A | 0.085 (2) | 0.0526 (16) | 0.091 (2) | 0.0195 (15) | 0.0394 (17) | 0.0092 (15) |
C84A | 0.100 (2) | 0.0642 (18) | 0.091 (2) | 0.0261 (18) | 0.0400 (19) | −0.0029 (16) |
C83A | 0.100 (2) | 0.083 (2) | 0.088 (2) | 0.0356 (19) | 0.0483 (19) | −0.0025 (17) |
C86A | 0.0702 (17) | 0.0555 (15) | 0.0658 (16) | 0.0252 (14) | 0.0329 (14) | 0.0145 (13) |
C9A | 0.0413 (13) | 0.0706 (16) | 0.0427 (12) | 0.0185 (12) | 0.0101 (10) | 0.0115 (11) |
C91A | 0.0499 (14) | 0.0765 (17) | 0.0387 (12) | 0.0206 (13) | 0.0127 (11) | 0.0113 (12) |
C92A | 0.0648 (17) | 0.0815 (19) | 0.0473 (14) | 0.0129 (14) | 0.0170 (13) | 0.0042 (14) |
C93A | 0.090 (2) | 0.097 (2) | 0.0521 (16) | 0.0264 (19) | 0.0220 (15) | −0.0021 (15) |
C94A | 0.089 (2) | 0.120 (3) | 0.0575 (17) | 0.029 (2) | 0.0397 (17) | 0.0044 (18) |
C95A | 0.086 (2) | 0.106 (3) | 0.0690 (19) | 0.0107 (19) | 0.0434 (17) | 0.0123 (18) |
C96A | 0.0721 (18) | 0.0819 (19) | 0.0601 (16) | 0.0135 (15) | 0.0321 (14) | 0.0103 (14) |
C10A | 0.0364 (12) | 0.0513 (13) | 0.0413 (11) | 0.0146 (10) | 0.0092 (9) | 0.0050 (10) |
C11A | 0.0469 (13) | 0.0484 (13) | 0.0382 (11) | 0.0169 (11) | 0.0128 (10) | 0.0041 (10) |
C12A | 0.0533 (15) | 0.0726 (17) | 0.0532 (14) | 0.0216 (13) | 0.0176 (12) | 0.0163 (12) |
C13A | 0.0671 (17) | 0.0669 (17) | 0.0682 (17) | 0.0151 (14) | 0.0322 (15) | 0.0156 (14) |
C14A | 0.100 (2) | 0.0567 (16) | 0.0633 (17) | 0.0298 (16) | 0.0408 (17) | 0.0193 (13) |
C15A | 0.086 (2) | 0.0759 (18) | 0.0584 (16) | 0.0396 (17) | 0.0182 (15) | 0.0234 (14) |
C16A | 0.0577 (15) | 0.0662 (16) | 0.0550 (14) | 0.0257 (13) | 0.0129 (12) | 0.0154 (12) |
N1B | 0.0453 (11) | 0.0442 (10) | 0.0428 (10) | 0.0214 (8) | 0.0089 (8) | 0.0039 (8) |
C2B | 0.0455 (13) | 0.0480 (12) | 0.0412 (11) | 0.0246 (10) | 0.0072 (10) | 0.0073 (10) |
N3B | 0.0426 (10) | 0.0477 (10) | 0.0386 (9) | 0.0241 (8) | 0.0062 (8) | 0.0051 (8) |
C4B | 0.0440 (12) | 0.0441 (12) | 0.0419 (11) | 0.0200 (10) | 0.0094 (10) | 0.0043 (9) |
C41B | 0.0496 (13) | 0.0425 (12) | 0.0418 (12) | 0.0205 (11) | 0.0138 (10) | 0.0049 (9) |
C42B | 0.0573 (15) | 0.0478 (14) | 0.0709 (16) | 0.0276 (12) | 0.0179 (12) | 0.0086 (12) |
C43B | 0.0763 (19) | 0.0552 (15) | 0.0801 (18) | 0.0397 (15) | 0.0276 (15) | 0.0173 (13) |
C44B | 0.090 (2) | 0.0526 (15) | 0.0798 (18) | 0.0369 (15) | 0.0450 (16) | 0.0247 (13) |
C45B | 0.0641 (18) | 0.0659 (18) | 0.112 (2) | 0.0232 (15) | 0.0362 (17) | 0.0343 (17) |
C46B | 0.0534 (16) | 0.0625 (16) | 0.0843 (18) | 0.0253 (13) | 0.0163 (14) | 0.0264 (14) |
C5B | 0.0450 (12) | 0.0441 (12) | 0.0504 (13) | 0.0232 (10) | 0.0155 (10) | 0.0059 (10) |
C6B | 0.0412 (13) | 0.0422 (12) | 0.0584 (14) | 0.0184 (10) | 0.0097 (11) | 0.0109 (10) |
O1B | 0.0503 (10) | 0.0707 (11) | 0.0765 (11) | 0.0353 (9) | 0.0008 (9) | 0.0070 (9) |
C7B | 0.0453 (13) | 0.0454 (12) | 0.0418 (12) | 0.0205 (10) | 0.0027 (10) | 0.0018 (10) |
C8B | 0.0431 (12) | 0.0435 (12) | 0.0465 (12) | 0.0180 (10) | 0.0062 (10) | 0.0040 (10) |
C81B | 0.0552 (14) | 0.0401 (12) | 0.0488 (13) | 0.0197 (11) | 0.0068 (11) | 0.0026 (10) |
C82B | 0.123 (3) | 0.0555 (15) | 0.0499 (14) | 0.0480 (17) | 0.0208 (15) | 0.0090 (12) |
C83B | 0.167 (3) | 0.0713 (19) | 0.0636 (18) | 0.077 (2) | 0.0237 (19) | 0.0158 (15) |
C84B | 0.149 (3) | 0.0666 (18) | 0.0651 (18) | 0.067 (2) | 0.0255 (19) | 0.0029 (15) |
C85B | 0.104 (2) | 0.0657 (17) | 0.0494 (14) | 0.0448 (16) | 0.0120 (14) | −0.0023 (13) |
C86B | 0.0720 (17) | 0.0535 (14) | 0.0485 (14) | 0.0315 (13) | 0.0044 (12) | 0.0027 (11) |
C9B | 0.0445 (13) | 0.0463 (12) | 0.0523 (13) | 0.0198 (10) | 0.0148 (10) | 0.0061 (10) |
C91B | 0.0521 (14) | 0.0466 (13) | 0.0495 (13) | 0.0172 (11) | 0.0205 (11) | 0.0073 (11) |
C92B | 0.0793 (18) | 0.0579 (15) | 0.0608 (16) | 0.0312 (14) | 0.0260 (14) | 0.0081 (12) |
C93B | 0.104 (2) | 0.0602 (16) | 0.0591 (17) | 0.0263 (16) | 0.0324 (16) | −0.0031 (13) |
C94B | 0.088 (2) | 0.0705 (18) | 0.0486 (15) | 0.0169 (16) | 0.0254 (14) | 0.0084 (14) |
C95B | 0.089 (2) | 0.0742 (18) | 0.0562 (16) | 0.0336 (16) | 0.0266 (14) | 0.0228 (14) |
C96B | 0.0874 (19) | 0.0583 (15) | 0.0530 (15) | 0.0336 (14) | 0.0270 (13) | 0.0154 (12) |
C10B | 0.0475 (13) | 0.0472 (12) | 0.0402 (11) | 0.0269 (10) | 0.0068 (10) | 0.0032 (9) |
C11B | 0.0527 (14) | 0.0497 (13) | 0.0376 (11) | 0.0243 (11) | 0.0070 (10) | 0.0015 (10) |
C12B | 0.0594 (16) | 0.0595 (15) | 0.0615 (15) | 0.0295 (13) | 0.0104 (12) | 0.0151 (12) |
C13B | 0.086 (2) | 0.0698 (18) | 0.0683 (17) | 0.0387 (16) | 0.0122 (15) | 0.0270 (14) |
C14B | 0.089 (2) | 0.0613 (16) | 0.0529 (16) | 0.0161 (15) | 0.0193 (15) | 0.0095 (13) |
C15B | 0.0626 (18) | 0.108 (2) | 0.0469 (15) | 0.0113 (16) | 0.0156 (13) | 0.0136 (15) |
C16B | 0.0560 (16) | 0.105 (2) | 0.0473 (14) | 0.0308 (15) | 0.0117 (12) | 0.0243 (14) |
C32 | 0.154 (4) | 0.091 (3) | 0.159 (4) | 0.014 (3) | −0.003 (3) | −0.001 (3) |
C33 | 0.094 (3) | 0.090 (2) | 0.082 (2) | 0.029 (2) | 0.0125 (19) | 0.0038 (19) |
C34 | 0.146 (4) | 0.167 (4) | 0.131 (4) | 0.060 (3) | 0.069 (3) | 0.023 (3) |
O3 | 0.0862 (16) | 0.130 (2) | 0.1020 (18) | 0.0257 (15) | 0.0197 (14) | −0.0175 (16) |
N1A—C8A | 1.478 (3) | C2B—H2B2 | 0.970 |
N1A—C9A | 1.479 (3) | N3B—C10B | 1.487 (3) |
N1A—C2A | 1.488 (3) | N3B—C4B | 1.493 (3) |
C2A—N3A | 1.467 (3) | C4B—C41B | 1.521 (3) |
C2A—H2A1 | 0.970 | C4B—C5B | 1.550 (3) |
C2A—H2A2 | 0.970 | C4B—H4B | 0.980 |
N3A—C4A | 1.481 (3) | C41B—C46B | 1.378 (3) |
N3A—C10A | 1.491 (3) | C41B—C42B | 1.386 (3) |
C4A—C41A | 1.524 (3) | C42B—C43B | 1.378 (3) |
C4A—C5A | 1.555 (3) | C42B—H42B | 0.930 |
C4A—H4A | 0.980 | C43B—C44B | 1.365 (4) |
C41A—C42A | 1.376 (3) | C43B—H43B | 0.930 |
C41A—C46A | 1.384 (4) | C44B—C45B | 1.372 (4) |
C42A—C45A | 1.387 (4) | C44B—H44B | 0.930 |
C42A—H42A | 0.930 | C45B—C46B | 1.382 (4) |
C43A—C44A | 1.363 (5) | C45B—H45B | 0.930 |
C43A—C46A | 1.376 (4) | C46B—H46B | 0.930 |
C43A—H43A | 0.930 | C5B—C6B | 1.506 (3) |
C44A—C45A | 1.362 (5) | C5B—C9B | 1.566 (3) |
C44A—H44A | 0.930 | C5B—H5B | 0.980 |
C45A—H45A | 0.930 | C6B—O1B | 1.221 (2) |
C46A—H46A | 0.930 | C6B—C7B | 1.510 (3) |
C5A—C6A | 1.502 (3) | C7B—C10B | 1.553 (3) |
C5A—C9A | 1.566 (3) | C7B—C8B | 1.570 (3) |
C5A—H5A | 0.980 | C7B—H7B | 0.980 |
C6A—O1A | 1.219 (3) | C8B—C81B | 1.527 (3) |
C6A—C7A | 1.504 (3) | C8B—H8B | 0.980 |
C7A—C10A | 1.547 (3) | C81B—C82B | 1.386 (3) |
C7A—C8A | 1.566 (3) | C81B—C86B | 1.387 (3) |
C7A—H7A | 0.980 | C82B—C83B | 1.381 (4) |
C8A—C81A | 1.524 (3) | C82B—H82B | 0.930 |
C8A—H8A | 0.980 | C83B—C84B | 1.373 (4) |
C81A—C86A | 1.387 (3) | C83B—H83B | 0.930 |
C81A—C82A | 1.392 (3) | C84B—C85B | 1.372 (4) |
C82A—C83A | 1.389 (4) | C84B—H84B | 0.930 |
C82A—H82A | 0.930 | C85B—C86B | 1.384 (3) |
C85A—C84A | 1.367 (4) | C85B—H85B | 0.930 |
C85A—C86A | 1.380 (4) | C86B—H86B | 0.930 |
C85A—H53A | 0.930 | C9B—C91B | 1.526 (3) |
C84A—C83A | 1.363 (4) | C9B—H9B | 0.980 |
C84A—H84A | 0.930 | C91B—C92B | 1.384 (3) |
C83A—H83A | 0.930 | C91B—C96B | 1.390 (3) |
C86A—H86A | 0.930 | C92B—C93B | 1.382 (4) |
C9A—C91A | 1.530 (3) | C92B—H92B | 0.930 |
C9A—H9A | 0.980 | C93B—C94B | 1.371 (4) |
C91A—C96A | 1.380 (4) | C93B—H93B | 0.930 |
C91A—C92A | 1.386 (4) | C94B—C95B | 1.372 (4) |
C92A—C93A | 1.383 (4) | C94B—H94B | 0.930 |
C92A—H92A | 0.930 | C95B—C96B | 1.388 (4) |
C93A—C94A | 1.371 (4) | C95B—H95B | 0.930 |
C93A—H93A | 0.930 | C96B—H96B | 0.930 |
C94A—C95A | 1.373 (5) | C10B—C11B | 1.522 (3) |
C94A—H94A | 0.930 | C10B—H10B | 0.980 |
C95A—C96A | 1.381 (4) | C11B—C12B | 1.378 (3) |
C95A—H95A | 0.930 | C11B—C16B | 1.385 (3) |
C96A—H96A | 0.930 | C12B—C13B | 1.388 (4) |
C10A—C11A | 1.515 (3) | C12B—H12B | 0.930 |
C10A—H10A | 0.980 | C13B—C14B | 1.361 (4) |
C11A—C12A | 1.384 (3) | C13B—H13B | 0.930 |
C11A—C16A | 1.392 (3) | C14B—C15B | 1.366 (4) |
C12A—C13A | 1.388 (3) | C14B—H14B | 0.930 |
C12A—H12A | 0.930 | C15B—C16B | 1.377 (4) |
C13A—C14A | 1.365 (4) | C15B—H15B | 0.930 |
C13A—H13A | 0.930 | C16B—H16B | 0.930 |
C14A—C15A | 1.377 (4) | C32—C33 | 1.475 (5) |
C14A—H14A | 0.930 | C32—H32A | 0.960 |
C15A—C16A | 1.377 (4) | C32—H32B | 0.960 |
C15A—H15A | 0.930 | C32—H32C | 0.960 |
C16A—H16A | 0.930 | C33—O3 | 1.206 (4) |
N1B—C2B | 1.472 (3) | C33—C34 | 1.493 (5) |
N1B—C9B | 1.475 (3) | C34—H34A | 0.960 |
N1B—C8B | 1.475 (3) | C34—H34B | 0.960 |
C2B—N3B | 1.472 (3) | C34—H34C | 0.960 |
C2B—H2B1 | 0.970 | ||
C8A—N1A—C9A | 108.40 (17) | H2B1—C2B—H2B2 | 107.6 |
C8A—N1A—C2A | 109.71 (16) | C2B—N3B—C10B | 106.97 (16) |
C9A—N1A—C2A | 110.15 (18) | C2B—N3B—C4B | 107.61 (15) |
N3A—C2A—N1A | 114.15 (16) | C10B—N3B—C4B | 113.48 (15) |
N3A—C2A—H2A1 | 108.7 | N3B—C4B—C41B | 114.09 (17) |
N1A—C2A—H2A1 | 108.7 | N3B—C4B—C5B | 109.72 (16) |
N3A—C2A—H2A2 | 108.7 | C41B—C4B—C5B | 114.91 (17) |
N1A—C2A—H2A2 | 108.7 | N3B—C4B—H4B | 105.8 |
H2A1—C2A—H2A2 | 107.6 | C41B—C4B—H4B | 105.8 |
C2A—N3A—C4A | 106.94 (16) | C5B—C4B—H4B | 105.8 |
C2A—N3A—C10A | 107.43 (16) | C46B—C41B—C42B | 117.1 (2) |
C4A—N3A—C10A | 114.13 (16) | C46B—C41B—C4B | 120.13 (19) |
N3A—C4A—C41A | 113.40 (17) | C42B—C41B—C4B | 122.8 (2) |
N3A—C4A—C5A | 109.38 (18) | C43B—C42B—C41B | 121.6 (2) |
C41A—C4A—C5A | 116.49 (19) | C43B—C42B—H42B | 119.2 |
N3A—C4A—H4A | 105.5 | C41B—C42B—H42B | 119.2 |
C41A—C4A—H4A | 105.5 | C44B—C43B—C42B | 120.3 (2) |
C5A—C4A—H4A | 105.5 | C44B—C43B—H43B | 119.9 |
C42A—C41A—C46A | 116.9 (2) | C42B—C43B—H43B | 119.9 |
C42A—C41A—C4A | 124.6 (2) | C43B—C44B—C45B | 119.3 (2) |
C46A—C41A—C4A | 118.4 (2) | C43B—C44B—H44B | 120.3 |
C41A—C42A—C45A | 120.8 (3) | C45B—C44B—H44B | 120.3 |
C41A—C42A—H42A | 119.6 | C44B—C45B—C46B | 120.2 (3) |
C45A—C42A—H42A | 119.6 | C44B—C45B—H45B | 119.9 |
C44A—C43A—C46A | 120.5 (3) | C46B—C45B—H45B | 119.9 |
C44A—C43A—H43A | 119.8 | C41B—C46B—C45B | 121.4 (2) |
C46A—C43A—H43A | 119.8 | C41B—C46B—H46B | 119.3 |
C45A—C44A—C43A | 118.6 (3) | C45B—C46B—H46B | 119.3 |
C45A—C44A—H44A | 120.7 | C6B—C5B—C4B | 109.85 (17) |
C43A—C44A—H44A | 120.7 | C6B—C5B—C9B | 105.83 (17) |
C44A—C45A—C42A | 121.3 (3) | C4B—C5B—C9B | 108.66 (17) |
C44A—C45A—H45A | 119.3 | C6B—C5B—H5B | 110.8 |
C42A—C45A—H45A | 119.3 | C4B—C5B—H5B | 110.8 |
C43A—C46A—C41A | 121.9 (3) | C9B—C5B—H5B | 110.8 |
C43A—C46A—H46A | 119.0 | O1B—C6B—C5B | 123.8 (2) |
C41A—C46A—H46A | 119.0 | O1B—C6B—C7B | 123.3 (2) |
C6A—C5A—C4A | 111.14 (18) | C5B—C6B—C7B | 112.68 (18) |
C6A—C5A—C9A | 105.02 (19) | C6B—C7B—C10B | 111.64 (17) |
C4A—C5A—C9A | 108.04 (18) | C6B—C7B—C8B | 104.21 (17) |
C6A—C5A—H5A | 110.8 | C10B—C7B—C8B | 107.88 (16) |
C4A—C5A—H5A | 110.8 | C6B—C7B—H7B | 111.0 |
C9A—C5A—H5A | 110.8 | C10B—C7B—H7B | 111.0 |
O1A—C6A—C5A | 123.1 (2) | C8B—C7B—H7B | 111.0 |
O1A—C6A—C7A | 124.0 (2) | N1B—C8B—C81B | 111.35 (17) |
C5A—C6A—C7A | 112.72 (19) | N1B—C8B—C7B | 109.53 (16) |
C6A—C7A—C10A | 110.22 (19) | C81B—C8B—C7B | 115.56 (18) |
C6A—C7A—C8A | 105.78 (17) | N1B—C8B—H8B | 106.6 |
C10A—C7A—C8A | 108.09 (17) | C81B—C8B—H8B | 106.6 |
C6A—C7A—H7A | 110.9 | C7B—C8B—H8B | 106.6 |
C10A—C7A—H7A | 110.9 | C82B—C81B—C86B | 118.0 (2) |
C8A—C7A—H7A | 110.9 | C82B—C81B—C8B | 119.5 (2) |
N1A—C8A—C81A | 112.32 (18) | C86B—C81B—C8B | 122.3 (2) |
N1A—C8A—C7A | 109.44 (18) | C83B—C82B—C81B | 121.0 (2) |
C81A—C8A—C7A | 115.45 (18) | C83B—C82B—H82B | 119.5 |
N1A—C8A—H8A | 106.3 | C81B—C82B—H82B | 119.5 |
C81A—C8A—H8A | 106.3 | C84B—C83B—C82B | 120.2 (3) |
C7A—C8A—H8A | 106.3 | C84B—C83B—H83B | 119.9 |
C86A—C81A—C82A | 117.6 (2) | C82B—C83B—H83B | 119.9 |
C86A—C81A—C8A | 121.5 (2) | C85B—C84B—C83B | 119.7 (2) |
C82A—C81A—C8A | 120.7 (2) | C85B—C84B—H84B | 120.1 |
C83A—C82A—C81A | 120.5 (3) | C83B—C84B—H84B | 120.1 |
C83A—C82A—H82A | 119.7 | C84B—C85B—C86B | 120.2 (2) |
C81A—C82A—H82A | 119.7 | C84B—C85B—H85B | 119.9 |
C84A—C85A—C86A | 120.8 (3) | C86B—C85B—H85B | 119.9 |
C84A—C85A—H53A | 119.6 | C85B—C86B—C81B | 120.9 (2) |
C86A—C85A—H53A | 119.6 | C85B—C86B—H86B | 119.6 |
C83A—C84A—C85A | 119.3 (3) | C81B—C86B—H86B | 119.6 |
C83A—C84A—H84A | 120.3 | N1B—C9B—C91B | 111.79 (17) |
C85A—C84A—H84A | 120.3 | N1B—C9B—C5B | 108.93 (16) |
C84A—C83A—C82A | 120.8 (3) | C91B—C9B—C5B | 115.21 (18) |
C84A—C83A—H83A | 119.6 | N1B—C9B—H9B | 106.8 |
C82A—C83A—H83A | 119.6 | C91B—C9B—H9B | 106.8 |
C85A—C86A—C81A | 120.9 (2) | C5B—C9B—H9B | 106.8 |
C85A—C86A—H86A | 119.5 | C92B—C91B—C96B | 117.8 (2) |
C81A—C86A—H86A | 119.5 | C92B—C91B—C9B | 121.9 (2) |
N1A—C9A—C91A | 112.21 (18) | C96B—C91B—C9B | 120.3 (2) |
N1A—C9A—C5A | 109.41 (17) | C93B—C92B—C91B | 121.1 (2) |
C91A—C9A—C5A | 116.0 (2) | C93B—C92B—H92B | 119.4 |
N1A—C9A—H9A | 106.2 | C91B—C92B—H92B | 119.4 |
C91A—C9A—H9A | 106.2 | C94B—C93B—C92B | 120.4 (3) |
C5A—C9A—H9A | 106.2 | C94B—C93B—H93B | 119.8 |
C96A—C91A—C92A | 118.0 (2) | C92B—C93B—H93B | 119.8 |
C96A—C91A—C9A | 119.5 (2) | C93B—C94B—C95B | 119.6 (2) |
C92A—C91A—C9A | 122.3 (2) | C93B—C94B—H94B | 120.2 |
C93A—C92A—C91A | 120.7 (3) | C95B—C94B—H94B | 120.2 |
C93A—C92A—H92A | 119.7 | C94B—C95B—C96B | 120.2 (3) |
C91A—C92A—H92A | 119.7 | C94B—C95B—H95B | 119.9 |
C94A—C93A—C92A | 120.5 (3) | C96B—C95B—H95B | 119.9 |
C94A—C93A—H93A | 119.7 | C95B—C96B—C91B | 120.9 (2) |
C92A—C93A—H93A | 119.7 | C95B—C96B—H96B | 119.6 |
C93A—C94A—C95A | 119.5 (3) | C91B—C96B—H96B | 119.6 |
C93A—C94A—H94A | 120.3 | N3B—C10B—C11B | 113.23 (17) |
C95A—C94A—H94A | 120.3 | N3B—C10B—C7B | 109.33 (16) |
C94A—C95A—C96A | 120.1 (3) | C11B—C10B—C7B | 117.50 (17) |
C94A—C95A—H95A | 120.0 | N3B—C10B—H10B | 105.2 |
C96A—C95A—H95A | 120.0 | C11B—C10B—H10B | 105.2 |
C91A—C96A—C95A | 121.3 (3) | C7B—C10B—H10B | 105.2 |
C91A—C96A—H96A | 119.4 | C12B—C11B—C16B | 117.2 (2) |
C95A—C96A—H96A | 119.4 | C12B—C11B—C10B | 124.5 (2) |
N3A—C10A—C11A | 114.48 (17) | C16B—C11B—C10B | 118.25 (19) |
N3A—C10A—C7A | 109.74 (16) | C11B—C12B—C13B | 120.4 (2) |
C11A—C10A—C7A | 114.95 (17) | C11B—C12B—H12B | 119.8 |
N3A—C10A—H10A | 105.6 | C13B—C12B—H12B | 119.8 |
C11A—C10A—H10A | 105.6 | C14B—C13B—C12B | 121.3 (2) |
C7A—C10A—H10A | 105.6 | C14B—C13B—H13B | 119.4 |
C12A—C11A—C16A | 117.3 (2) | C12B—C13B—H13B | 119.4 |
C12A—C11A—C10A | 123.7 (2) | C13B—C14B—C15B | 119.1 (3) |
C16A—C11A—C10A | 119.0 (2) | C13B—C14B—H14B | 120.4 |
C11A—C12A—C13A | 121.8 (2) | C15B—C14B—H14B | 120.4 |
C11A—C12A—H12A | 119.1 | C14B—C15B—C16B | 119.9 (3) |
C13A—C12A—H12A | 119.1 | C14B—C15B—H15B | 120.1 |
C14A—C13A—C12A | 119.9 (3) | C16B—C15B—H15B | 120.1 |
C14A—C13A—H13A | 120.0 | C15B—C16B—C11B | 122.1 (2) |
C12A—C13A—H13A | 120.0 | C15B—C16B—H16B | 119.0 |
C13A—C14A—C15A | 119.2 (2) | C11B—C16B—H16B | 119.0 |
C13A—C14A—H14A | 120.4 | C33—C32—H32A | 109.5 |
C15A—C14A—H14A | 120.4 | C33—C32—H32B | 109.5 |
C16A—C15A—C14A | 121.1 (3) | H32A—C32—H32B | 109.5 |
C16A—C15A—H15A | 119.4 | C33—C32—H32C | 109.5 |
C14A—C15A—H15A | 119.4 | H32A—C32—H32C | 109.5 |
C15A—C16A—C11A | 120.7 (2) | H32B—C32—H32C | 109.5 |
C15A—C16A—H16A | 119.7 | O3—C33—C32 | 122.1 (4) |
C11A—C16A—H16A | 119.7 | O3—C33—C34 | 120.2 (4) |
C2B—N1B—C9B | 109.95 (16) | C32—C33—C34 | 117.7 (4) |
C2B—N1B—C8B | 110.29 (16) | C33—C34—H34A | 109.5 |
C9B—N1B—C8B | 108.95 (16) | C33—C34—H34B | 109.5 |
N3B—C2B—N1B | 114.40 (16) | H34A—C34—H34B | 109.5 |
N3B—C2B—H2B1 | 108.7 | C33—C34—H34C | 109.5 |
N1B—C2B—H2B1 | 108.7 | H34A—C34—H34C | 109.5 |
N3B—C2B—H2B2 | 108.7 | H34B—C34—H34C | 109.5 |
N1B—C2B—H2B2 | 108.7 | ||
C8A—N1A—C2A—N3A | 59.9 (2) | C9B—N1B—C2B—N3B | 60.7 (2) |
C9A—N1A—C2A—N3A | −59.4 (2) | C8B—N1B—C2B—N3B | −59.5 (2) |
N1A—C2A—N3A—C4A | 61.9 (2) | N1B—C2B—N3B—C10B | 61.6 (2) |
N1A—C2A—N3A—C10A | −61.0 (2) | N1B—C2B—N3B—C4B | −60.6 (2) |
C2A—N3A—C4A—C41A | 166.01 (17) | C2B—N3B—C4B—C41B | −170.39 (17) |
C10A—N3A—C4A—C41A | −75.3 (2) | C10B—N3B—C4B—C41B | 71.5 (2) |
C2A—N3A—C4A—C5A | −62.1 (2) | C2B—N3B—C4B—C5B | 59.0 (2) |
C10A—N3A—C4A—C5A | 56.5 (2) | C10B—N3B—C4B—C5B | −59.1 (2) |
N3A—C4A—C41A—C42A | 133.1 (2) | N3B—C4B—C41B—C46B | 56.7 (3) |
C5A—C4A—C41A—C42A | 4.8 (3) | C5B—C4B—C41B—C46B | −175.3 (2) |
N3A—C4A—C41A—C46A | −51.0 (3) | N3B—C4B—C41B—C42B | −125.9 (2) |
C5A—C4A—C41A—C46A | −179.3 (2) | C5B—C4B—C41B—C42B | 2.1 (3) |
C46A—C41A—C42A—C45A | 0.2 (4) | C46B—C41B—C42B—C43B | −0.6 (3) |
C4A—C41A—C42A—C45A | 176.2 (3) | C4B—C41B—C42B—C43B | −178.1 (2) |
C46A—C43A—C44A—C45A | −0.8 (5) | C41B—C42B—C43B—C44B | 0.9 (4) |
C43A—C44A—C45A—C42A | 0.5 (5) | C42B—C43B—C44B—C45B | −0.1 (4) |
C41A—C42A—C45A—C44A | −0.2 (5) | C43B—C44B—C45B—C46B | −0.9 (4) |
C44A—C43A—C46A—C41A | 0.8 (4) | C42B—C41B—C46B—C45B | −0.4 (4) |
C42A—C41A—C46A—C43A | −0.5 (4) | C4B—C41B—C46B—C45B | 177.2 (2) |
C4A—C41A—C46A—C43A | −176.7 (2) | C44B—C45B—C46B—C41B | 1.2 (4) |
N3A—C4A—C5A—C6A | −53.5 (2) | N3B—C4B—C5B—C6B | 56.1 (2) |
C41A—C4A—C5A—C6A | 76.7 (2) | C41B—C4B—C5B—C6B | −74.0 (2) |
N3A—C4A—C5A—C9A | 61.2 (2) | N3B—C4B—C5B—C9B | −59.3 (2) |
C41A—C4A—C5A—C9A | −168.55 (18) | C41B—C4B—C5B—C9B | 170.61 (17) |
C4A—C5A—C6A—O1A | −129.8 (2) | C4B—C5B—C6B—O1B | 130.6 (2) |
C9A—C5A—C6A—O1A | 113.7 (2) | C9B—C5B—C6B—O1B | −112.3 (2) |
C4A—C5A—C6A—C7A | 54.8 (3) | C4B—C5B—C6B—C7B | −55.0 (2) |
C9A—C5A—C6A—C7A | −61.8 (2) | C9B—C5B—C6B—C7B | 62.1 (2) |
O1A—C6A—C7A—C10A | 129.3 (2) | O1B—C6B—C7B—C10B | −131.5 (2) |
C5A—C6A—C7A—C10A | −55.3 (2) | C5B—C6B—C7B—C10B | 54.1 (2) |
O1A—C6A—C7A—C8A | −114.1 (2) | O1B—C6B—C7B—C8B | 112.3 (2) |
C5A—C6A—C7A—C8A | 61.3 (2) | C5B—C6B—C7B—C8B | −62.1 (2) |
C9A—N1A—C8A—C81A | −166.26 (17) | C2B—N1B—C8B—C81B | −73.8 (2) |
C2A—N1A—C8A—C81A | 73.4 (2) | C9B—N1B—C8B—C81B | 165.41 (17) |
C9A—N1A—C8A—C7A | 64.1 (2) | C2B—N1B—C8B—C7B | 55.2 (2) |
C2A—N1A—C8A—C7A | −56.2 (2) | C9B—N1B—C8B—C7B | −65.5 (2) |
C6A—C7A—C8A—N1A | −60.4 (2) | C6B—C7B—C8B—N1B | 61.8 (2) |
C10A—C7A—C8A—N1A | 57.7 (2) | C10B—C7B—C8B—N1B | −57.0 (2) |
C6A—C7A—C8A—C81A | 171.76 (18) | C6B—C7B—C8B—C81B | −171.47 (18) |
C10A—C7A—C8A—C81A | −70.2 (2) | C10B—C7B—C8B—C81B | 69.8 (2) |
N1A—C8A—C81A—C86A | 18.1 (3) | N1B—C8B—C81B—C82B | −32.9 (3) |
C7A—C8A—C81A—C86A | 144.6 (2) | C7B—C8B—C81B—C82B | −158.7 (2) |
N1A—C8A—C81A—C82A | −166.3 (2) | N1B—C8B—C81B—C86B | 152.1 (2) |
C7A—C8A—C81A—C82A | −39.9 (3) | C7B—C8B—C81B—C86B | 26.3 (3) |
C86A—C81A—C82A—C83A | 0.8 (4) | C86B—C81B—C82B—C83B | 0.0 (4) |
C8A—C81A—C82A—C83A | −174.9 (3) | C8B—C81B—C82B—C83B | −175.3 (3) |
C86A—C85A—C84A—C83A | 0.5 (5) | C81B—C82B—C83B—C84B | 0.9 (6) |
C85A—C84A—C83A—C82A | 0.8 (5) | C82B—C83B—C84B—C85B | −1.4 (6) |
C81A—C82A—C83A—C84A | −1.5 (5) | C83B—C84B—C85B—C86B | 1.0 (5) |
C84A—C85A—C86A—C81A | −1.2 (4) | C84B—C85B—C86B—C81B | −0.1 (4) |
C82A—C81A—C86A—C85A | 0.5 (4) | C82B—C81B—C86B—C85B | −0.4 (4) |
C8A—C81A—C86A—C85A | 176.2 (2) | C8B—C81B—C86B—C85B | 174.7 (2) |
C8A—N1A—C9A—C91A | 164.72 (18) | C2B—N1B—C9B—C91B | 71.6 (2) |
C2A—N1A—C9A—C91A | −75.2 (2) | C8B—N1B—C9B—C91B | −167.44 (17) |
C8A—N1A—C9A—C5A | −65.1 (2) | C2B—N1B—C9B—C5B | −56.9 (2) |
C2A—N1A—C9A—C5A | 54.9 (2) | C8B—N1B—C9B—C5B | 64.1 (2) |
C6A—C5A—C9A—N1A | 61.8 (2) | C6B—C5B—C9B—N1B | −60.4 (2) |
C4A—C5A—C9A—N1A | −56.9 (2) | C4B—C5B—C9B—N1B | 57.5 (2) |
C6A—C5A—C9A—C91A | −170.07 (18) | C6B—C5B—C9B—C91B | 173.09 (18) |
C4A—C5A—C9A—C91A | 71.2 (2) | C4B—C5B—C9B—C91B | −69.0 (2) |
N1A—C9A—C91A—C96A | −33.2 (3) | N1B—C9B—C91B—C92B | −159.4 (2) |
C5A—C9A—C91A—C96A | −160.0 (2) | C5B—C9B—C91B—C92B | −34.4 (3) |
N1A—C9A—C91A—C92A | 152.8 (2) | N1B—C9B—C91B—C96B | 23.7 (3) |
C5A—C9A—C91A—C92A | 26.1 (3) | C5B—C9B—C91B—C96B | 148.8 (2) |
C96A—C91A—C92A—C93A | 0.0 (4) | C96B—C91B—C92B—C93B | −0.9 (4) |
C9A—C91A—C92A—C93A | 174.1 (2) | C9B—C91B—C92B—C93B | −177.8 (2) |
C91A—C92A—C93A—C94A | −0.2 (5) | C91B—C92B—C93B—C94B | −0.5 (4) |
C92A—C93A—C94A—C95A | 0.0 (5) | C92B—C93B—C94B—C95B | 0.8 (4) |
C93A—C94A—C95A—C96A | 0.5 (5) | C93B—C94B—C95B—C96B | 0.4 (4) |
C92A—C91A—C96A—C95A | 0.4 (4) | C94B—C95B—C96B—C91B | −1.8 (4) |
C9A—C91A—C96A—C95A | −173.8 (3) | C92B—C91B—C96B—C95B | 2.1 (4) |
C94A—C95A—C96A—C91A | −0.7 (5) | C9B—C91B—C96B—C95B | 179.0 (2) |
C2A—N3A—C10A—C11A | −168.35 (17) | C2B—N3B—C10B—C11B | 165.33 (16) |
C4A—N3A—C10A—C11A | 73.3 (2) | C4B—N3B—C10B—C11B | −76.2 (2) |
C2A—N3A—C10A—C7A | 60.7 (2) | C2B—N3B—C10B—C7B | −61.58 (19) |
C4A—N3A—C10A—C7A | −57.7 (2) | C4B—N3B—C10B—C7B | 56.9 (2) |
C6A—C7A—C10A—N3A | 54.9 (2) | C6B—C7B—C10B—N3B | −53.0 (2) |
C8A—C7A—C10A—N3A | −60.3 (2) | C8B—C7B—C10B—N3B | 60.9 (2) |
C6A—C7A—C10A—C11A | −75.9 (2) | C6B—C7B—C10B—C11B | 77.8 (2) |
C8A—C7A—C10A—C11A | 168.97 (17) | C8B—C7B—C10B—C11B | −168.30 (17) |
N3A—C10A—C11A—C12A | −118.2 (2) | N3B—C10B—C11B—C12B | 123.1 (2) |
C7A—C10A—C11A—C12A | 10.2 (3) | C7B—C10B—C11B—C12B | −5.9 (3) |
N3A—C10A—C11A—C16A | 65.8 (3) | N3B—C10B—C11B—C16B | −59.4 (3) |
C7A—C10A—C11A—C16A | −165.8 (2) | C7B—C10B—C11B—C16B | 171.6 (2) |
C16A—C11A—C12A—C13A | −1.5 (4) | C16B—C11B—C12B—C13B | 1.2 (4) |
C10A—C11A—C12A—C13A | −177.6 (2) | C10B—C11B—C12B—C13B | 178.7 (2) |
C11A—C12A—C13A—C14A | 0.5 (4) | C11B—C12B—C13B—C14B | −0.3 (4) |
C12A—C13A—C14A—C15A | 0.7 (4) | C12B—C13B—C14B—C15B | −0.9 (4) |
C13A—C14A—C15A—C16A | −0.7 (4) | C13B—C14B—C15B—C16B | 1.1 (4) |
C14A—C15A—C16A—C11A | −0.4 (4) | C14B—C15B—C16B—C11B | −0.2 (4) |
C12A—C11A—C16A—C15A | 1.4 (4) | C12B—C11B—C16B—C15B | −0.9 (4) |
C10A—C11A—C16A—C15A | 177.8 (2) | C10B—C11B—C16B—C15B | −178.6 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
C4A—H4A···O3i | 0.98 | 2.60 | 3.525 (3) | 158 |
C10A—H10A···O3 | 0.98 | 2.56 | 3.451 (3) | 152 |
C82A—H82A···O1Aii | 0.93 | 2.39 | 3.279 (3) | 160 |
C92B—H92B···O1Biii | 0.93 | 2.60 | 3.511 (3) | 168 |
Symmetry codes: (i) −x+2, −y, −z+1; (ii) −x+1, −y, −z+1; (iii) −x+1, −y+1, −z. |
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