Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619005886/qs3080sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30801sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30802sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30803sup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005886/qs30804sup5.hkl | |
Chemical Markup Language (CML) file https://doi.org/10.1107/S2053229619005886/qs30801sup6.cml | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229619005886/qs3080sup7.pdf |
CCDC references: 1844545; 1844542; 1844543; 1844544
For all structures, data collection: APEX2 (Bruker, 2003); cell refinement: APEX2 (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS2014 (Sheldrick, 2015); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 (Farrugia, 2012), Mercury (Macrae et al., 2008) and Chimera< (Pettersen et al., 2004); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).
C11H7NS2 | Z = 16 |
Mr = 217.30 | F(000) = 1792 |
Triclinic, P1 | Dx = 1.437 Mg m−3 |
a = 13.1146 (6) Å | Cu Kα radiation, λ = 1.54178 Å |
b = 14.8676 (7) Å | Cell parameters from 9135 reflections |
c = 22.4297 (10) Å | θ = 3.2–65.9° |
α = 87.244 (2)° | µ = 4.42 mm−1 |
β = 80.719 (2)° | T = 296 K |
γ = 68.535 (2)° | Prism, colourless |
V = 4016.5 (3) Å3 | 0.15 × 0.10 × 0.08 mm |
Bruker APEXII CCD diffractometer | 9644 reflections with I > 2σ(I) |
CCD scans | Rint = 0.050 |
Absorption correction: multi-scan (Blessing, 1995) | θmax = 66.7°, θmin = 2.0° |
Tmin = 0.464, Tmax = 0.702 | h = −14→15 |
47968 measured reflections | k = −17→17 |
13974 independent reflections | l = −26→26 |
Refinement on F2 | 2933 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.062 | H-atom parameters constrained |
wR(F2) = 0.194 | w = 1/[σ2(Fo2) + (0.1203P)2 + 0.8318P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max < 0.001 |
13974 reflections | Δρmax = 0.55 e Å−3 |
1557 parameters | Δρmin = −0.35 e Å−3 |
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. Refined as a 2-component inversion twin. All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S3A | 0.5579 (2) | 0.3896 (2) | 0.42613 (19) | 0.0592 (6) | 0.732 (2) |
S11A | 0.63769 (16) | 0.19007 (15) | 0.30708 (10) | 0.0545 (4) | 0.762 (2) |
S5A | 0.66414 (15) | 0.43149 (14) | 0.25647 (10) | 0.0554 (4) | 0.742 (2) |
S1A | 0.0191 (2) | 0.6152 (2) | 0.19317 (6) | 0.0520 (4) | 0.866 (3) |
S4A | 0.9094 (2) | 0.32919 (19) | 0.4230 (2) | 0.0953 (12) | 0.732 (2) |
S12A | 0.35580 (19) | 0.29506 (14) | 0.20799 (14) | 0.0675 (5) | 0.762 (2) |
S6A | 1.02244 (19) | 0.35484 (16) | 0.2448 (2) | 0.0710 (6) | 0.742 (2) |
S2 | 0.05758 (9) | 0.67363 (8) | 0.37701 (4) | 0.0721 (3) | |
C45B | 0.8723 (19) | 0.9716 (15) | 0.0519 (15) | 0.082 (5) | 0.402 (2) |
H45B | 0.8415 | 0.9459 | 0.0257 | 0.098* | 0.402 (2) |
S10A | 0.8594 (5) | 0.9755 (4) | 0.0427 (4) | 0.1023 (13) | 0.598 (2) |
S8A | 0.1385 (2) | 0.39477 (17) | 0.0800 (2) | 0.0692 (6) | 0.687 (2) |
S7A | −0.22039 (19) | 0.48260 (18) | 0.08773 (14) | 0.0612 (6) | 0.687 (2) |
C14 | 0.3578 (4) | 0.6696 (3) | 0.4113 (2) | 0.0843 (12) | |
H14 | 0.2831 | 0.7054 | 0.4108 | 0.101* | |
C15 | 0.3945 (3) | 0.5713 (3) | 0.41729 (17) | 0.0667 (9) | |
H15 | 0.3413 | 0.5429 | 0.4209 | 0.080* | |
C16A | 0.4984 (5) | 0.5124 (4) | 0.4184 (3) | 0.0617 (13) | 0.732 (2) |
C18A | 0.6868 (4) | 0.4016 (4) | 0.42274 (19) | 0.0564 (11) | 0.732 (2) |
C19A | 0.7834 (5) | 0.3170 (5) | 0.4247 (3) | 0.0620 (14) | 0.732 (2) |
C22 | 0.9707 (4) | 0.2131 (4) | 0.4249 (2) | 0.1080 (16) | |
H22 | 1.0468 | 0.1841 | 0.4247 | 0.130* | |
C13 | 0.4345 (5) | 0.7147 (3) | 0.40597 (19) | 0.0882 (13) | |
H13 | 0.4136 | 0.7813 | 0.4017 | 0.106* | |
C23B | 1.015 (2) | 0.3365 (15) | 0.247 (3) | 0.079 (6) | 0.258 (2) |
H23B | 1.0580 | 0.3752 | 0.2427 | 0.095* | 0.258 (2) |
S4B | 0.5462 (16) | 0.6642 (10) | 0.4063 (10) | 0.079 (3) | 0.268 (2) |
C17A | 0.5776 (5) | 0.5547 (4) | 0.4142 (2) | 0.0569 (12) | 0.732 (2) |
C21 | 0.9053 (4) | 0.1603 (4) | 0.4268 (2) | 0.0929 (13) | |
H21 | 0.9323 | 0.0933 | 0.4298 | 0.112* | |
C15B | 0.789 (6) | 0.214 (3) | 0.437 (2) | 0.077 (7) | 0.268 (2) |
H15B | 0.7477 | 0.1794 | 0.4557 | 0.092* | 0.268 (2) |
C58 | 0.8576 (4) | −0.0813 (3) | 0.2647 (2) | 0.0845 (12) | |
H58 | 0.9245 | −0.1240 | 0.2746 | 0.101* | |
C59 | 0.8085 (3) | 0.0102 (3) | 0.29224 (19) | 0.0691 (9) | |
H59 | 0.8442 | 0.0261 | 0.3204 | 0.083* | |
C60A | 0.7141 (5) | 0.0749 (4) | 0.2802 (3) | 0.0571 (12) | 0.762 (2) |
C62A | 0.5409 (4) | 0.1988 (3) | 0.25950 (19) | 0.0497 (9) | 0.762 (2) |
C63A | 0.4475 (5) | 0.2876 (5) | 0.2572 (3) | 0.0567 (15) | 0.762 (2) |
C66 | 0.2837 (3) | 0.4077 (3) | 0.2283 (2) | 0.0814 (11) | |
H66 | 0.2205 | 0.4444 | 0.2120 | 0.098* | |
C57 | 0.8080 (4) | −0.1083 (3) | 0.2233 (2) | 0.0850 (12) | |
H57 | 0.8385 | −0.1685 | 0.2041 | 0.102* | |
C61A | 0.6613 (4) | 0.0494 (3) | 0.2385 (2) | 0.0508 (10) | 0.762 (2) |
N6A | 0.5615 (6) | 0.1230 (5) | 0.2269 (5) | 0.0581 (15) | 0.762 (2) |
C64 | 0.4174 (3) | 0.3797 (3) | 0.28997 (17) | 0.0641 (9) | |
H64 | 0.4550 | 0.3924 | 0.3183 | 0.077* | |
C65 | 0.3219 (3) | 0.4439 (3) | 0.2703 (2) | 0.0741 (10) | |
H65 | 0.2870 | 0.5070 | 0.2850 | 0.089* | |
C32 | 1.0097 (4) | 0.1900 (3) | 0.2561 (2) | 0.0804 (11) | |
H32 | 1.0344 | 0.1230 | 0.2588 | 0.096* | |
C31 | 0.8983 (3) | 0.2468 (3) | 0.25926 (17) | 0.0661 (9) | |
H31 | 0.8391 | 0.2254 | 0.2644 | 0.079* | |
C30A | 0.8921 (5) | 0.3482 (5) | 0.2528 (3) | 0.0539 (14) | 0.742 (2) |
C29A | 0.7963 (4) | 0.4369 (3) | 0.25223 (18) | 0.0485 (9) | 0.742 (2) |
N3A | 0.8005 (5) | 0.5210 (4) | 0.2483 (4) | 0.0544 (14) | 0.742 (2) |
C28A | 0.6960 (5) | 0.5923 (4) | 0.2474 (2) | 0.0510 (11) | 0.742 (2) |
S6B | 0.6767 (13) | 0.6948 (8) | 0.2453 (6) | 0.079 (3) | 0.258 (2) |
C24 | 0.5600 (4) | 0.7551 (3) | 0.24544 (19) | 0.0868 (12) | |
H24 | 0.5420 | 0.8216 | 0.2430 | 0.104* | |
C33 | 1.0797 (4) | 0.2387 (4) | 0.2489 (2) | 0.0893 (13) | |
H33 | 1.1560 | 0.2074 | 0.2464 | 0.107* | |
C27A | 0.6100 (4) | 0.5561 (4) | 0.2514 (3) | 0.0560 (12) | 0.742 (2) |
C25 | 0.4786 (4) | 0.7166 (3) | 0.24937 (19) | 0.0807 (11) | |
H25 | 0.4048 | 0.7565 | 0.2501 | 0.097* | |
C26 | 0.5090 (3) | 0.6162 (3) | 0.25226 (17) | 0.0711 (10) | |
H26 | 0.4532 | 0.5910 | 0.2550 | 0.085* | |
C2 | 0.2704 (3) | 0.7211 (3) | 0.08847 (19) | 0.0730 (10) | |
H2 | 0.3225 | 0.7452 | 0.0683 | 0.088* | |
C1 | 0.2475 (3) | 0.7254 (2) | 0.15166 (15) | 0.0548 (8) | |
H1 | 0.2847 | 0.7507 | 0.1741 | 0.066* | |
C6 | 0.1670 (3) | 0.6903 (2) | 0.17967 (16) | 0.0584 (8) | |
N1 | 0.1366 (2) | 0.6898 (2) | 0.24238 (14) | 0.0638 (7) | |
C7 | 0.0614 (3) | 0.6524 (2) | 0.25533 (16) | 0.0564 (8) | |
C8 | 0.0149 (3) | 0.6386 (2) | 0.31627 (14) | 0.0562 (8) | |
C11 | −0.0285 (3) | 0.6346 (3) | 0.42696 (16) | 0.0688 (10) | |
H11 | −0.0341 | 0.6388 | 0.4687 | 0.083* | |
C3 | 0.2154 (3) | 0.6806 (3) | 0.05525 (17) | 0.0669 (9) | |
H3 | 0.2328 | 0.6766 | 0.0134 | 0.080* | |
C5 | 0.1130 (3) | 0.6518 (2) | 0.14569 (16) | 0.0564 (8) | |
C10 | −0.0881 (3) | 0.5966 (3) | 0.39923 (17) | 0.0675 (9) | |
H10 | −0.1395 | 0.5722 | 0.4199 | 0.081* | |
C9 | −0.0642 (3) | 0.5981 (3) | 0.33622 (16) | 0.0624 (9) | |
H9 | −0.0978 | 0.5745 | 0.3105 | 0.075* | |
C4 | 0.1368 (3) | 0.6472 (3) | 0.08388 (16) | 0.0633 (9) | |
H4 | 0.0995 | 0.6216 | 0.0617 | 0.076* | |
C52A | 0.8384 (8) | 1.0691 (7) | 0.0938 (5) | 0.069 (2) | 0.598 (2) |
C50A | 0.5847 (7) | 1.2620 (6) | 0.0691 (4) | 0.0558 (18) | 0.598 (2) |
C49A | 0.6051 (6) | 1.3211 (5) | 0.1095 (3) | 0.0559 (15) | 0.598 (2) |
C48 | 0.5419 (3) | 1.4044 (3) | 0.11774 (19) | 0.0760 (10) | |
H48 | 0.5585 | 1.4407 | 0.1447 | 0.091* | |
C47 | 0.4487 (3) | 1.4510 (3) | 0.0917 (2) | 0.0841 (12) | |
H47 | 0.4058 | 1.5155 | 0.1008 | 0.101* | |
C46 | 0.4209 (4) | 1.4007 (4) | 0.0525 (2) | 0.0863 (12) | |
H46 | 0.3597 | 1.4286 | 0.0328 | 0.104* | |
C45A | 0.4890 (16) | 1.3061 (14) | 0.0440 (12) | 0.088 (5) | 0.598 (2) |
H45A | 0.4695 | 1.2684 | 0.0194 | 0.105* | 0.598 (2) |
C53 | 0.9352 (4) | 1.0415 (3) | 0.1293 (2) | 0.0842 (11) | |
H53 | 0.9463 | 1.0786 | 0.1580 | 0.101* | |
C54 | 1.0028 (4) | 0.9494 (4) | 0.1093 (3) | 0.1130 (18) | |
H54 | 1.0673 | 0.9156 | 0.1252 | 0.136* | |
C44 | 0.1913 (4) | 0.2782 (4) | 0.0813 (2) | 0.0885 (12) | |
H44 | 0.2668 | 0.2448 | 0.0810 | 0.106* | |
C41A | 0.0068 (6) | 0.3920 (5) | 0.0814 (3) | 0.0545 (15) | 0.687 (2) |
C40A | −0.0847 (4) | 0.4820 (4) | 0.0822 (2) | 0.0502 (10) | 0.687 (2) |
C39A | −0.1814 (5) | 0.6399 (5) | 0.0831 (4) | 0.0533 (14) | 0.687 (2) |
C34A | −0.202 (2) | 0.7473 (16) | 0.0825 (13) | 0.072 (4) | 0.687 (2) |
H34A | −0.1450 | 0.7713 | 0.0812 | 0.087* | 0.687 (2) |
C35 | −0.3126 (5) | 0.8064 (3) | 0.08420 (19) | 0.0909 (13) | |
H35 | −0.3309 | 0.8729 | 0.0814 | 0.109* | |
C42A | 0.0124 (11) | 0.2958 (7) | 0.0837 (10) | 0.067 (3) | 0.687 (2) |
H42A | −0.0488 | 0.2777 | 0.0856 | 0.081* | 0.687 (2) |
C43 | 0.1190 (4) | 0.2319 (3) | 0.0827 (2) | 0.0919 (13) | |
H43 | 0.1392 | 0.1651 | 0.0831 | 0.110* | |
C38A | −0.2703 (5) | 0.6075 (5) | 0.0874 (3) | 0.0586 (13) | 0.687 (2) |
C36 | −0.3955 (4) | 0.7703 (3) | 0.08974 (19) | 0.0878 (13) | |
H36 | −0.4691 | 0.8117 | 0.0927 | 0.105* | |
C37 | −0.3680 (4) | 0.6706 (3) | 0.09093 (17) | 0.0837 (12) | |
H37 | −0.4262 | 0.6480 | 0.0946 | 0.100* | |
S9A | 0.72798 (19) | 1.25409 (17) | 0.13664 (11) | 0.0609 (5) | 0.598 (2) |
N5A | 0.6640 (6) | 1.1679 (6) | 0.0604 (5) | 0.0606 (17) | 0.598 (2) |
C51A | 0.7438 (6) | 1.1544 (5) | 0.0921 (3) | 0.0576 (14) | 0.598 (2) |
C70 | 0.6808 (4) | 0.9657 (3) | 0.45428 (18) | 0.0687 (9) | |
H70 | 0.7113 | 0.9825 | 0.4846 | 0.082* | |
C67B | 0.2375 (17) | 1.2665 (13) | 0.3810 (13) | 0.086 (6) | 0.503 (2) |
H67B | 0.2118 | 1.2359 | 0.3549 | 0.103* | 0.503 (2) |
S16B | 0.1370 (11) | 0.8940 (9) | 0.3314 (5) | 0.0791 (15) | 0.506 (2) |
S14B | 0.5848 (6) | 0.9139 (4) | 0.3692 (4) | 0.0743 (11) | 0.503 (2) |
S14A | 0.2420 (4) | 1.2596 (3) | 0.3749 (3) | 0.0733 (11) | 0.497 (2) |
C76 | 0.2114 (3) | 1.4030 (3) | 0.4383 (2) | 0.0766 (10) | |
H76 | 0.1737 | 1.4663 | 0.4523 | 0.092* | |
C69 | 0.7382 (4) | 0.8729 (3) | 0.4304 (3) | 0.0946 (14) | |
H69 | 0.8034 | 0.8326 | 0.4435 | 0.114* | |
C75 | 0.3046 (3) | 1.3447 (3) | 0.45978 (17) | 0.0707 (10) | |
H75 | 0.3404 | 1.3595 | 0.4884 | 0.085* | |
C77 | 0.1752 (4) | 1.3644 (4) | 0.3953 (2) | 0.0890 (13) | |
H77 | 0.1120 | 1.4009 | 0.3791 | 0.107* | |
S16A | 0.2924 (9) | 0.9561 (8) | 0.1048 (5) | 0.0692 (12) | 0.494 (2) |
C78A | 0.128 (4) | 0.905 (3) | 0.333 (2) | 0.069 (5) | 0.494 (2) |
H78A | 0.0830 | 0.8861 | 0.3119 | 0.082* | 0.494 (2) |
C87 | 0.4223 (3) | 1.0464 (3) | 0.07246 (17) | 0.0712 (10) | |
H87 | 0.4635 | 1.0726 | 0.0442 | 0.085* | |
C88 | 0.3595 (3) | 0.9996 (3) | 0.05519 (18) | 0.0755 (10) | |
H88 | 0.3566 | 0.9935 | 0.0145 | 0.091* | |
C80 | 0.1762 (4) | 0.9481 (3) | 0.42691 (19) | 0.0804 (11) | |
H80 | 0.1707 | 0.9542 | 0.4685 | 0.096* | |
C79 | 0.1197 (4) | 0.9024 (3) | 0.4024 (2) | 0.0826 (11) | |
H79 | 0.0785 | 0.8709 | 0.4262 | 0.099* | |
C81 | 0.2421 (4) | 0.9849 (3) | 0.3866 (2) | 0.0868 (12) | |
H81 | 0.2786 | 1.0161 | 0.4053 | 0.104* | |
C86 | 0.4222 (4) | 1.0531 (3) | 0.1327 (2) | 0.0818 (11) | |
H86 | 0.4604 | 1.0817 | 0.1520 | 0.098* | |
C83A | 0.2067 (10) | 0.9394 (9) | 0.3050 (5) | 0.060 (2) | 0.494 (2) |
C82A | 0.2614 (7) | 0.9848 (6) | 0.3342 (4) | 0.0612 (19) | 0.494 (2) |
C72A | 0.5426 (7) | 1.0072 (6) | 0.4010 (4) | 0.0552 (18) | 0.497 (2) |
C68 | 0.6951 (4) | 0.8437 (3) | 0.3872 (2) | 0.0948 (14) | |
H68 | 0.7248 | 0.7830 | 0.3688 | 0.114* | |
C71B | 0.3651 (7) | 1.2603 (6) | 0.4463 (4) | 0.0511 (17) | 0.503 (2) |
C71A | 0.6008 (8) | 1.0254 (6) | 0.4422 (4) | 0.0613 (19) | 0.497 (2) |
C72B | 0.3351 (7) | 1.2122 (6) | 0.4032 (4) | 0.0526 (18) | 0.503 (2) |
C74B | 0.5805 (8) | 1.0026 (7) | 0.4214 (4) | 0.055 (2) | 0.503 (2) |
C74A | 0.3377 (8) | 1.2461 (7) | 0.4246 (4) | 0.057 (2) | 0.497 (2) |
C67A | 0.601 (2) | 0.9173 (14) | 0.3749 (13) | 0.070 (4) | 0.497 (2) |
H67A | 0.5712 | 0.9039 | 0.3430 | 0.084* | 0.497 (2) |
C78B | 0.291 (3) | 0.968 (3) | 0.1047 (19) | 0.072 (5) | 0.506 (2) |
H78B | 0.2417 | 0.9402 | 0.0967 | 0.086* | 0.506 (2) |
C73B | 0.4892 (6) | 1.0919 (5) | 0.4236 (3) | 0.0477 (13) | 0.503 (2) |
C73A | 0.4269 (7) | 1.1562 (6) | 0.4243 (3) | 0.0571 (15) | 0.497 (2) |
C85B | 0.2265 (9) | 0.9584 (8) | 0.3225 (5) | 0.060 (2) | 0.506 (2) |
S9B | 0.7696 (3) | 1.2098 (3) | 0.13805 (17) | 0.0694 (9) | 0.402 (2) |
S10B | 0.4940 (5) | 1.2937 (5) | 0.0365 (4) | 0.0764 (14) | 0.402 (2) |
C50B | 0.8110 (10) | 1.0634 (9) | 0.0695 (5) | 0.062 (3) | 0.402 (2) |
C49B | 0.8568 (11) | 1.0927 (9) | 0.1124 (7) | 0.069 (3) | 0.402 (2) |
C52B | 0.5859 (11) | 1.2959 (10) | 0.0862 (6) | 0.060 (3) | 0.402 (2) |
C55 | 0.9711 (5) | 0.9100 (4) | 0.0655 (3) | 0.1219 (19) | |
H55 | 1.0126 | 0.8483 | 0.0498 | 0.146* | |
S8B | −0.1910 (13) | 0.7359 (11) | 0.0795 (8) | 0.085 (3) | 0.313 (2) |
S7B | −0.1805 (4) | 0.4464 (4) | 0.0842 (3) | 0.0668 (13) | 0.313 (2) |
C37B | 0.001 (3) | 0.276 (2) | 0.082 (2) | 0.066 (4) | 0.313 (2) |
H37B | −0.0441 | 0.2404 | 0.0830 | 0.080* | 0.313 (2) |
N4A | −0.0764 (6) | 0.5662 (5) | 0.0804 (5) | 0.0561 (15) | 0.687 (2) |
C41B | −0.2326 (17) | 0.6402 (15) | 0.0843 (9) | 0.069 (4) | 0.313 (2) |
C34B | 0.1340 (19) | 0.3749 (13) | 0.077 (2) | 0.076 (6) | 0.313 (2) |
H34B | 0.1795 | 0.4110 | 0.0692 | 0.092* | 0.313 (2) |
N4B | −0.0411 (14) | 0.5336 (13) | 0.0819 (11) | 0.062 (3) | 0.313 (2) |
C38B | −0.0362 (12) | 0.3690 (12) | 0.0813 (7) | 0.062 (3) | 0.313 (2) |
C40B | −0.1441 (11) | 0.5484 (10) | 0.0835 (5) | 0.057 (2) | 0.313 (2) |
S13A | 0.5255 (3) | 1.1440 (2) | 0.47092 (15) | 0.0615 (7) | 0.497 (2) |
S13B | 0.4850 (2) | 1.1839 (2) | 0.47136 (14) | 0.0543 (6) | 0.503 (2) |
N7B | 0.4066 (9) | 1.1135 (8) | 0.3919 (7) | 0.053 (2) | 0.503 (2) |
N7A | 0.4449 (9) | 1.0861 (9) | 0.3912 (8) | 0.062 (2) | 0.497 (2) |
S15A | 0.3438 (2) | 1.0288 (2) | 0.28136 (13) | 0.0607 (6) | 0.494 (2) |
S15B | 0.3678 (2) | 1.03475 (19) | 0.25317 (12) | 0.0564 (6) | 0.506 (2) |
C85A | 0.3377 (11) | 0.9979 (10) | 0.1632 (5) | 0.060 (3) | 0.494 (2) |
C84B | 0.2712 (6) | 0.9763 (5) | 0.2635 (4) | 0.0579 (16) | 0.506 (2) |
C84A | 0.2983 (7) | 0.9826 (5) | 0.2241 (5) | 0.0587 (16) | 0.494 (2) |
N8A | 0.2330 (10) | 0.9385 (9) | 0.2411 (4) | 0.066 (2) | 0.494 (2) |
N8B | 0.2453 (10) | 0.9516 (8) | 0.2146 (4) | 0.061 (2) | 0.506 (2) |
C82B | 0.3738 (7) | 1.0278 (6) | 0.1748 (4) | 0.0558 (17) | 0.506 (2) |
C83B | 0.3036 (11) | 0.9811 (11) | 0.1625 (5) | 0.059 (2) | 0.506 (2) |
C39B | 0.0240 (11) | 0.4296 (10) | 0.0814 (7) | 0.052 (3) | 0.313 (2) |
S11B | 0.5966 (5) | 0.2236 (5) | 0.3057 (3) | 0.0521 (13) | 0.238 (2) |
C62B | 0.6045 (13) | 0.1312 (11) | 0.2555 (6) | 0.048 (2) | 0.238 (2) |
C56B | 0.347 (3) | 0.3101 (17) | 0.218 (2) | 0.079 (7) | 0.238 (2) |
H56B | 0.3181 | 0.2764 | 0.1962 | 0.095* | 0.238 (2) |
N6B | 0.526 (2) | 0.1509 (19) | 0.2250 (15) | 0.061 (4) | 0.238 (2) |
C63B | 0.7052 (15) | 0.0428 (15) | 0.2604 (10) | 0.063 (4) | 0.238 (2) |
S12B | 0.6978 (12) | −0.0464 (9) | 0.2031 (7) | 0.071 (2) | 0.238 (2) |
C60B | 0.4768 (13) | 0.2954 (11) | 0.2777 (8) | 0.052 (3) | 0.238 (2) |
C61B | 0.4471 (17) | 0.2565 (14) | 0.2365 (9) | 0.056 (3) | 0.238 (2) |
C56A | 0.7089 (13) | −0.0392 (10) | 0.2122 (8) | 0.073 (3) | 0.762 (2) |
H57A | 0.6722 | −0.0547 | 0.1844 | 0.087* | 0.762 (2) |
S5B | 0.7046 (4) | 0.3946 (4) | 0.2596 (3) | 0.0570 (12) | 0.258 (2) |
S3B | 0.5935 (6) | 0.3602 (6) | 0.4249 (5) | 0.0598 (16) | 0.268 (2) |
S1B | −0.0011 (14) | 0.6083 (13) | 0.2127 (5) | 0.067 (3) | 0.134 (3) |
C51B | 0.6809 (9) | 1.2080 (8) | 0.0880 (4) | 0.0587 (19) | 0.402 (2) |
N5B | 0.7075 (10) | 1.1327 (10) | 0.0560 (7) | 0.067 (3) | 0.402 (2) |
C20A | 0.7954 (19) | 0.2138 (11) | 0.4241 (8) | 0.070 (3) | 0.732 (2) |
H20A | 0.7397 | 0.1899 | 0.4222 | 0.084* | 0.732 (2) |
C17B | 0.7920 (12) | 0.3619 (11) | 0.4235 (9) | 0.062 (3) | 0.268 (2) |
C19B | 0.5158 (11) | 0.5539 (11) | 0.4158 (8) | 0.065 (3) | 0.268 (2) |
N2A | 0.6862 (5) | 0.4879 (5) | 0.4178 (5) | 0.0608 (14) | 0.732 (2) |
C12A | 0.553 (2) | 0.6508 (14) | 0.4074 (12) | 0.073 (4) | 0.732 (2) |
H12A | 0.6079 | 0.6768 | 0.4037 | 0.088* | 0.732 (2) |
C18B | 0.6145 (10) | 0.4717 (8) | 0.4211 (5) | 0.056 (2) | 0.268 (2) |
C12B | 0.9093 (17) | 0.3099 (14) | 0.4138 (18) | 0.072 (5) | 0.268 (2) |
H12B | 0.9515 | 0.3461 | 0.3975 | 0.087* | 0.268 (2) |
C16B | 0.7345 (13) | 0.2955 (11) | 0.4255 (6) | 0.057 (3) | 0.268 (2) |
N2B | 0.7220 (13) | 0.4608 (14) | 0.4174 (17) | 0.069 (4) | 0.268 (2) |
C29B | 0.7326 (10) | 0.5023 (9) | 0.2514 (6) | 0.053 (2) | 0.258 (2) |
C27B | 0.8504 (12) | 0.3254 (12) | 0.2541 (7) | 0.050 (3) | 0.258 (2) |
C28B | 0.9049 (13) | 0.3894 (12) | 0.2492 (9) | 0.054 (3) | 0.258 (2) |
N3B | 0.8393 (12) | 0.4924 (15) | 0.2450 (14) | 0.056 (4) | 0.258 (2) |
C30B | 0.6409 (15) | 0.5892 (12) | 0.2509 (8) | 0.057 (3) | 0.258 (2) |
C23A | 0.6719 (16) | 0.6924 (11) | 0.2451 (7) | 0.075 (4) | 0.742 (2) |
H23A | 0.7280 | 0.7171 | 0.2434 | 0.090* | 0.742 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S3A | 0.0602 (15) | 0.0611 (16) | 0.0643 (9) | −0.0313 (11) | −0.0097 (13) | −0.0015 (12) |
S11A | 0.0542 (11) | 0.0577 (12) | 0.0580 (7) | −0.0243 (8) | −0.0161 (9) | −0.0020 (8) |
S5A | 0.0495 (10) | 0.0580 (12) | 0.0667 (8) | −0.0271 (8) | −0.0142 (8) | 0.0017 (9) |
S1A | 0.0538 (9) | 0.0592 (9) | 0.0517 (6) | −0.0288 (6) | −0.0127 (6) | 0.0020 (7) |
S4A | 0.0696 (11) | 0.1038 (14) | 0.122 (3) | −0.0387 (11) | −0.0264 (14) | 0.0041 (16) |
S12A | 0.0577 (9) | 0.0766 (10) | 0.0729 (12) | −0.0253 (8) | −0.0221 (8) | 0.0025 (9) |
S6A | 0.0510 (8) | 0.0772 (11) | 0.0904 (12) | −0.0289 (8) | −0.0152 (9) | 0.0060 (11) |
S2 | 0.0829 (7) | 0.0806 (7) | 0.0667 (5) | −0.0404 (5) | −0.0237 (5) | −0.0036 (5) |
C45B | 0.072 (9) | 0.063 (8) | 0.108 (13) | −0.033 (6) | 0.013 (7) | −0.010 (8) |
S10A | 0.103 (3) | 0.0707 (19) | 0.123 (3) | −0.0208 (17) | −0.012 (2) | −0.0115 (17) |
S8A | 0.0547 (10) | 0.0739 (12) | 0.0772 (14) | −0.0196 (9) | −0.0132 (9) | −0.0022 (12) |
S7A | 0.0545 (13) | 0.0680 (15) | 0.0693 (10) | −0.0294 (10) | −0.0151 (11) | −0.0013 (11) |
C14 | 0.084 (3) | 0.074 (3) | 0.088 (3) | −0.015 (2) | −0.027 (2) | −0.002 (2) |
C15 | 0.068 (2) | 0.061 (2) | 0.072 (2) | −0.0234 (18) | −0.0130 (18) | −0.0006 (18) |
C16A | 0.079 (3) | 0.060 (3) | 0.056 (3) | −0.034 (3) | −0.014 (3) | −0.002 (3) |
C18A | 0.064 (3) | 0.068 (3) | 0.047 (2) | −0.035 (2) | −0.008 (2) | −0.001 (2) |
C19A | 0.060 (3) | 0.081 (4) | 0.054 (3) | −0.033 (3) | −0.012 (3) | 0.001 (3) |
C22 | 0.069 (3) | 0.133 (4) | 0.109 (4) | −0.025 (3) | −0.010 (3) | 0.012 (3) |
C13 | 0.124 (4) | 0.067 (3) | 0.078 (3) | −0.034 (3) | −0.031 (3) | 0.002 (2) |
C23B | 0.058 (7) | 0.078 (7) | 0.109 (15) | −0.039 (6) | −0.002 (11) | −0.010 (12) |
S4B | 0.105 (5) | 0.056 (3) | 0.079 (6) | −0.033 (3) | −0.014 (5) | 0.000 (3) |
C17A | 0.083 (3) | 0.057 (3) | 0.043 (2) | −0.037 (3) | −0.011 (3) | −0.003 (2) |
C21 | 0.084 (3) | 0.088 (3) | 0.090 (3) | −0.016 (2) | −0.004 (2) | 0.010 (2) |
C15B | 0.073 (7) | 0.082 (9) | 0.061 (17) | −0.020 (7) | 0.001 (12) | 0.029 (11) |
C58 | 0.072 (3) | 0.064 (2) | 0.111 (3) | −0.015 (2) | −0.020 (2) | 0.012 (2) |
C59 | 0.067 (2) | 0.053 (2) | 0.087 (3) | −0.0207 (18) | −0.0137 (19) | 0.0028 (18) |
C60A | 0.063 (3) | 0.050 (3) | 0.066 (3) | −0.028 (2) | −0.013 (2) | −0.001 (2) |
C62A | 0.048 (2) | 0.055 (3) | 0.053 (2) | −0.025 (2) | −0.0106 (18) | 0.0052 (19) |
C63A | 0.041 (3) | 0.074 (4) | 0.059 (5) | −0.025 (3) | −0.012 (3) | 0.012 (3) |
C66 | 0.056 (2) | 0.090 (3) | 0.096 (3) | −0.022 (2) | −0.024 (2) | 0.022 (2) |
C57 | 0.087 (3) | 0.062 (2) | 0.099 (3) | −0.025 (2) | 0.000 (2) | −0.005 (2) |
C61A | 0.053 (3) | 0.043 (2) | 0.059 (3) | −0.024 (2) | 0.001 (2) | −0.003 (2) |
N6A | 0.054 (4) | 0.072 (4) | 0.058 (3) | −0.034 (3) | −0.011 (3) | 0.000 (3) |
C64 | 0.0477 (18) | 0.074 (2) | 0.070 (2) | −0.0216 (17) | −0.0088 (16) | 0.0011 (18) |
C65 | 0.058 (2) | 0.064 (2) | 0.093 (3) | −0.0146 (18) | −0.0064 (19) | −0.003 (2) |
C32 | 0.077 (3) | 0.064 (2) | 0.096 (3) | −0.015 (2) | −0.027 (2) | 0.009 (2) |
C31 | 0.054 (2) | 0.069 (2) | 0.076 (2) | −0.0202 (18) | −0.0181 (17) | 0.0120 (19) |
C30A | 0.048 (3) | 0.067 (3) | 0.054 (3) | −0.026 (3) | −0.018 (3) | −0.003 (3) |
C29A | 0.048 (2) | 0.060 (3) | 0.046 (2) | −0.028 (2) | −0.0129 (18) | 0.0030 (19) |
N3A | 0.051 (3) | 0.068 (4) | 0.051 (3) | −0.029 (3) | −0.010 (3) | −0.001 (3) |
C28A | 0.066 (3) | 0.052 (3) | 0.042 (2) | −0.027 (2) | −0.014 (3) | −0.0024 (19) |
S6B | 0.094 (4) | 0.048 (3) | 0.092 (7) | −0.022 (3) | −0.008 (5) | −0.017 (4) |
C24 | 0.119 (4) | 0.064 (2) | 0.076 (3) | −0.024 (2) | −0.031 (3) | −0.002 (2) |
C33 | 0.056 (2) | 0.107 (3) | 0.093 (3) | −0.013 (2) | −0.019 (2) | −0.001 (3) |
C27A | 0.059 (3) | 0.064 (3) | 0.051 (3) | −0.028 (2) | −0.011 (2) | −0.002 (2) |
C25 | 0.074 (2) | 0.073 (3) | 0.080 (3) | −0.003 (2) | −0.025 (2) | −0.005 (2) |
C26 | 0.070 (2) | 0.071 (2) | 0.069 (2) | −0.0184 (19) | −0.0176 (19) | −0.0066 (19) |
C2 | 0.069 (2) | 0.066 (2) | 0.090 (3) | −0.035 (2) | −0.004 (2) | −0.001 (2) |
C1 | 0.0516 (18) | 0.0537 (19) | 0.071 (2) | −0.0318 (16) | −0.0126 (15) | −0.0037 (15) |
C6 | 0.0567 (19) | 0.0516 (19) | 0.0654 (19) | −0.0175 (16) | −0.0110 (15) | 0.0009 (15) |
N1 | 0.0649 (18) | 0.0581 (18) | 0.0737 (18) | −0.0239 (15) | −0.0207 (14) | −0.0037 (14) |
C7 | 0.0534 (18) | 0.0436 (18) | 0.074 (2) | −0.0145 (15) | −0.0206 (16) | −0.0014 (15) |
C8 | 0.0582 (19) | 0.0456 (18) | 0.0561 (17) | −0.0067 (15) | −0.0136 (15) | −0.0006 (14) |
C11 | 0.079 (2) | 0.071 (2) | 0.0546 (19) | −0.022 (2) | −0.0157 (18) | −0.0022 (17) |
C3 | 0.074 (2) | 0.066 (2) | 0.061 (2) | −0.0261 (19) | −0.0076 (17) | 0.0007 (17) |
C5 | 0.0540 (19) | 0.0462 (18) | 0.071 (2) | −0.0179 (15) | −0.0157 (16) | 0.0032 (15) |
C10 | 0.062 (2) | 0.068 (2) | 0.070 (2) | −0.0235 (19) | −0.0053 (17) | −0.0012 (18) |
C9 | 0.059 (2) | 0.060 (2) | 0.068 (2) | −0.0176 (17) | −0.0184 (16) | −0.0081 (17) |
C4 | 0.065 (2) | 0.063 (2) | 0.068 (2) | −0.0274 (18) | −0.0161 (17) | 0.0024 (17) |
C52A | 0.058 (5) | 0.061 (4) | 0.085 (9) | −0.023 (4) | −0.005 (4) | 0.011 (4) |
C50A | 0.047 (3) | 0.082 (5) | 0.045 (4) | −0.031 (3) | −0.007 (3) | 0.003 (3) |
C49A | 0.057 (4) | 0.069 (4) | 0.052 (4) | −0.034 (3) | −0.011 (3) | 0.003 (3) |
C48 | 0.065 (2) | 0.089 (3) | 0.079 (3) | −0.034 (2) | −0.016 (2) | 0.010 (2) |
C47 | 0.068 (3) | 0.073 (3) | 0.102 (3) | −0.018 (2) | −0.008 (2) | 0.009 (2) |
C46 | 0.062 (2) | 0.112 (3) | 0.082 (3) | −0.026 (2) | −0.020 (2) | 0.015 (2) |
C45A | 0.083 (8) | 0.115 (8) | 0.067 (8) | −0.029 (6) | −0.028 (6) | −0.013 (7) |
C53 | 0.083 (3) | 0.080 (3) | 0.097 (3) | −0.038 (2) | −0.021 (2) | 0.018 (2) |
C54 | 0.060 (3) | 0.106 (4) | 0.164 (5) | −0.025 (3) | −0.023 (3) | 0.058 (4) |
C44 | 0.066 (2) | 0.097 (3) | 0.086 (3) | −0.011 (2) | −0.009 (2) | −0.001 (2) |
C41A | 0.055 (3) | 0.060 (4) | 0.053 (3) | −0.026 (3) | −0.009 (3) | −0.003 (4) |
C40A | 0.051 (3) | 0.059 (3) | 0.044 (2) | −0.022 (3) | −0.011 (2) | 0.001 (2) |
C39A | 0.070 (4) | 0.052 (3) | 0.043 (3) | −0.024 (3) | −0.018 (4) | 0.001 (2) |
C34A | 0.103 (7) | 0.039 (5) | 0.079 (8) | −0.029 (5) | −0.016 (7) | −0.009 (5) |
C35 | 0.120 (4) | 0.068 (3) | 0.073 (3) | −0.012 (3) | −0.035 (3) | −0.003 (2) |
C42A | 0.063 (4) | 0.048 (5) | 0.086 (5) | −0.018 (4) | −0.009 (4) | 0.004 (6) |
C43 | 0.104 (3) | 0.059 (2) | 0.095 (3) | −0.011 (2) | −0.009 (3) | 0.001 (2) |
C38A | 0.059 (3) | 0.068 (3) | 0.053 (3) | −0.023 (3) | −0.016 (3) | −0.003 (3) |
C36 | 0.077 (3) | 0.083 (3) | 0.078 (3) | 0.008 (2) | −0.028 (2) | −0.010 (2) |
C37 | 0.090 (3) | 0.087 (3) | 0.063 (2) | −0.013 (2) | −0.023 (2) | −0.010 (2) |
S9A | 0.0578 (13) | 0.0644 (14) | 0.0680 (10) | −0.0269 (10) | −0.0202 (10) | 0.0020 (11) |
N5A | 0.064 (5) | 0.066 (5) | 0.059 (4) | −0.030 (3) | −0.013 (4) | −0.005 (4) |
C51A | 0.060 (3) | 0.062 (4) | 0.057 (3) | −0.031 (3) | −0.006 (3) | 0.013 (3) |
C70 | 0.082 (3) | 0.057 (2) | 0.072 (2) | −0.028 (2) | −0.021 (2) | 0.0058 (18) |
C67B | 0.079 (10) | 0.109 (9) | 0.073 (10) | −0.028 (7) | −0.035 (8) | −0.009 (8) |
S16B | 0.080 (4) | 0.075 (3) | 0.095 (2) | −0.043 (3) | −0.018 (2) | 0.005 (2) |
S14B | 0.095 (2) | 0.0579 (16) | 0.074 (2) | −0.0324 (15) | −0.0114 (17) | −0.0072 (14) |
S14A | 0.062 (2) | 0.0821 (19) | 0.083 (3) | −0.0321 (16) | −0.0205 (17) | 0.0091 (18) |
C76 | 0.064 (2) | 0.065 (2) | 0.089 (3) | −0.0169 (19) | 0.002 (2) | 0.008 (2) |
C69 | 0.066 (3) | 0.077 (3) | 0.132 (4) | −0.017 (2) | −0.019 (3) | 0.022 (3) |
C75 | 0.064 (2) | 0.086 (3) | 0.062 (2) | −0.029 (2) | −0.0048 (17) | 0.0056 (19) |
C77 | 0.061 (2) | 0.106 (3) | 0.097 (3) | −0.027 (2) | −0.019 (2) | 0.031 (3) |
S16A | 0.065 (3) | 0.073 (2) | 0.0736 (19) | −0.023 (2) | −0.0235 (19) | −0.0073 (19) |
C78A | 0.051 (8) | 0.061 (11) | 0.104 (7) | −0.030 (7) | −0.014 (7) | −0.005 (8) |
C87 | 0.071 (2) | 0.069 (2) | 0.069 (2) | −0.022 (2) | −0.0057 (19) | −0.0020 (18) |
C88 | 0.073 (2) | 0.081 (3) | 0.068 (2) | −0.016 (2) | −0.0221 (19) | −0.009 (2) |
C80 | 0.094 (3) | 0.083 (3) | 0.072 (2) | −0.041 (2) | −0.014 (2) | 0.009 (2) |
C79 | 0.077 (3) | 0.071 (3) | 0.106 (3) | −0.038 (2) | −0.010 (2) | 0.014 (2) |
C81 | 0.081 (3) | 0.080 (3) | 0.107 (3) | −0.039 (2) | −0.015 (3) | 0.019 (3) |
C86 | 0.081 (3) | 0.071 (3) | 0.081 (3) | −0.005 (2) | −0.025 (2) | −0.018 (2) |
C83A | 0.043 (5) | 0.050 (5) | 0.092 (5) | −0.018 (3) | −0.023 (4) | 0.006 (5) |
C82A | 0.052 (5) | 0.054 (5) | 0.085 (4) | −0.023 (3) | −0.025 (4) | 0.005 (4) |
C72A | 0.064 (5) | 0.059 (4) | 0.054 (5) | −0.039 (3) | −0.003 (3) | 0.002 (3) |
C68 | 0.107 (4) | 0.061 (3) | 0.101 (3) | −0.027 (2) | 0.022 (3) | −0.013 (2) |
C71B | 0.057 (4) | 0.060 (4) | 0.045 (5) | −0.030 (3) | −0.013 (3) | 0.002 (3) |
C71A | 0.076 (5) | 0.065 (5) | 0.057 (5) | −0.040 (4) | −0.014 (4) | −0.001 (3) |
C72B | 0.056 (4) | 0.069 (5) | 0.046 (5) | −0.036 (3) | −0.014 (3) | 0.010 (3) |
C74B | 0.058 (5) | 0.056 (4) | 0.057 (7) | −0.026 (4) | −0.008 (4) | −0.001 (4) |
C74A | 0.055 (5) | 0.071 (5) | 0.047 (7) | −0.027 (4) | −0.007 (4) | 0.010 (4) |
C67A | 0.096 (8) | 0.082 (7) | 0.050 (7) | −0.053 (5) | −0.011 (6) | −0.007 (5) |
C78B | 0.069 (11) | 0.079 (13) | 0.076 (7) | −0.027 (9) | −0.032 (8) | −0.012 (9) |
C73B | 0.059 (4) | 0.044 (3) | 0.048 (3) | −0.027 (3) | −0.010 (3) | 0.005 (3) |
C73A | 0.059 (4) | 0.070 (4) | 0.051 (4) | −0.035 (3) | −0.008 (3) | 0.010 (3) |
C85B | 0.047 (6) | 0.056 (7) | 0.082 (5) | −0.022 (4) | −0.024 (4) | 0.017 (5) |
S9B | 0.066 (2) | 0.081 (2) | 0.0723 (16) | −0.0358 (18) | −0.0197 (16) | 0.0007 (19) |
S10B | 0.059 (2) | 0.098 (3) | 0.073 (3) | −0.026 (2) | −0.0177 (19) | −0.003 (2) |
C50B | 0.061 (6) | 0.059 (5) | 0.066 (7) | −0.026 (4) | 0.001 (4) | 0.005 (5) |
C49B | 0.057 (5) | 0.083 (7) | 0.078 (8) | −0.038 (5) | −0.011 (5) | 0.011 (5) |
C52B | 0.048 (5) | 0.080 (7) | 0.057 (10) | −0.031 (5) | −0.009 (5) | 0.014 (5) |
C55 | 0.085 (3) | 0.074 (3) | 0.182 (6) | −0.015 (3) | 0.015 (3) | 0.011 (3) |
S8B | 0.097 (4) | 0.072 (6) | 0.083 (5) | −0.018 (4) | −0.031 (4) | 0.007 (4) |
S7B | 0.064 (3) | 0.075 (4) | 0.074 (2) | −0.039 (2) | −0.014 (3) | −0.003 (3) |
C37B | 0.086 (7) | 0.058 (7) | 0.075 (9) | −0.052 (6) | −0.006 (8) | −0.008 (9) |
N4A | 0.054 (4) | 0.060 (4) | 0.058 (3) | −0.024 (3) | −0.011 (3) | 0.001 (4) |
C41B | 0.082 (7) | 0.063 (5) | 0.051 (7) | −0.009 (6) | −0.025 (10) | −0.005 (7) |
C34B | 0.060 (7) | 0.084 (7) | 0.089 (12) | −0.033 (6) | 0.002 (9) | −0.022 (10) |
N4B | 0.066 (7) | 0.068 (7) | 0.057 (6) | −0.030 (5) | −0.012 (8) | −0.001 (8) |
C38B | 0.069 (6) | 0.074 (6) | 0.056 (6) | −0.040 (5) | −0.013 (6) | 0.001 (6) |
C40B | 0.065 (5) | 0.071 (6) | 0.042 (5) | −0.032 (5) | −0.012 (5) | 0.003 (5) |
S13A | 0.071 (2) | 0.0656 (19) | 0.0581 (11) | −0.0339 (14) | −0.0170 (14) | −0.0034 (14) |
S13B | 0.0603 (16) | 0.0517 (16) | 0.0571 (11) | −0.0236 (12) | −0.0176 (12) | −0.0015 (12) |
N7B | 0.058 (6) | 0.064 (5) | 0.054 (4) | −0.038 (4) | −0.013 (5) | 0.000 (4) |
N7A | 0.058 (6) | 0.080 (6) | 0.056 (4) | −0.034 (4) | −0.010 (5) | 0.001 (5) |
S15A | 0.0642 (14) | 0.0635 (13) | 0.0650 (15) | −0.0324 (11) | −0.0179 (13) | 0.0007 (13) |
S15B | 0.0566 (13) | 0.0558 (11) | 0.0617 (14) | −0.0232 (9) | −0.0156 (12) | −0.0011 (12) |
C85A | 0.061 (9) | 0.047 (7) | 0.061 (4) | 0.000 (4) | −0.024 (4) | −0.009 (4) |
C84B | 0.050 (4) | 0.049 (4) | 0.078 (4) | −0.016 (3) | −0.024 (4) | 0.001 (4) |
C84A | 0.058 (4) | 0.036 (4) | 0.078 (4) | −0.006 (3) | −0.026 (4) | −0.005 (4) |
N8A | 0.065 (5) | 0.061 (5) | 0.077 (5) | −0.023 (4) | −0.028 (5) | 0.002 (5) |
N8B | 0.063 (4) | 0.048 (4) | 0.076 (5) | −0.017 (3) | −0.028 (5) | −0.004 (5) |
C82B | 0.050 (4) | 0.048 (4) | 0.067 (4) | −0.007 (3) | −0.023 (3) | −0.012 (3) |
C83B | 0.055 (7) | 0.045 (5) | 0.073 (4) | −0.003 (4) | −0.027 (4) | −0.008 (3) |
C39B | 0.060 (5) | 0.062 (6) | 0.048 (6) | −0.038 (4) | −0.008 (5) | 0.002 (7) |
S11B | 0.053 (3) | 0.055 (4) | 0.055 (2) | −0.025 (2) | −0.015 (3) | −0.002 (2) |
C62B | 0.059 (6) | 0.051 (6) | 0.045 (6) | −0.036 (5) | −0.004 (5) | 0.009 (5) |
C56B | 0.077 (12) | 0.090 (9) | 0.079 (14) | −0.029 (8) | −0.032 (10) | −0.026 (10) |
N6B | 0.064 (11) | 0.074 (9) | 0.056 (8) | −0.037 (6) | −0.008 (8) | −0.004 (8) |
C63B | 0.065 (8) | 0.050 (7) | 0.074 (12) | −0.027 (6) | 0.001 (7) | 0.002 (6) |
S12B | 0.084 (4) | 0.058 (3) | 0.075 (4) | −0.032 (3) | −0.006 (3) | −0.013 (3) |
C60B | 0.039 (7) | 0.066 (6) | 0.056 (9) | −0.025 (5) | −0.009 (6) | 0.009 (6) |
C61B | 0.052 (7) | 0.078 (8) | 0.052 (9) | −0.039 (6) | −0.008 (6) | 0.011 (6) |
C56A | 0.085 (5) | 0.072 (5) | 0.073 (6) | −0.036 (4) | −0.022 (4) | −0.012 (4) |
S5B | 0.049 (3) | 0.058 (3) | 0.071 (2) | −0.025 (2) | −0.015 (2) | 0.001 (2) |
S3B | 0.058 (4) | 0.062 (4) | 0.068 (3) | −0.031 (3) | −0.012 (4) | 0.000 (3) |
S1B | 0.051 (6) | 0.047 (5) | 0.112 (7) | −0.022 (4) | −0.029 (6) | 0.006 (8) |
C51B | 0.057 (5) | 0.080 (5) | 0.045 (4) | −0.035 (4) | −0.005 (4) | 0.008 (4) |
N5B | 0.065 (7) | 0.085 (7) | 0.051 (5) | −0.027 (4) | −0.010 (5) | −0.003 (5) |
C20A | 0.060 (4) | 0.078 (4) | 0.059 (7) | −0.011 (3) | −0.006 (5) | 0.003 (4) |
C17B | 0.055 (5) | 0.083 (7) | 0.063 (7) | −0.043 (5) | −0.006 (6) | −0.007 (9) |
C19B | 0.073 (6) | 0.064 (6) | 0.056 (8) | −0.022 (6) | −0.010 (8) | −0.004 (8) |
N2A | 0.063 (3) | 0.075 (4) | 0.055 (3) | −0.036 (3) | −0.009 (4) | −0.007 (3) |
C12A | 0.097 (6) | 0.073 (6) | 0.068 (7) | −0.045 (6) | −0.031 (6) | 0.005 (7) |
C18B | 0.062 (5) | 0.069 (6) | 0.048 (6) | −0.033 (5) | −0.011 (5) | −0.009 (6) |
C12B | 0.055 (7) | 0.109 (8) | 0.056 (9) | −0.044 (6) | 0.019 (8) | −0.017 (10) |
C16B | 0.064 (6) | 0.068 (6) | 0.052 (7) | −0.038 (5) | −0.010 (6) | 0.005 (6) |
N2B | 0.064 (7) | 0.075 (7) | 0.076 (9) | −0.035 (6) | −0.003 (10) | −0.011 (9) |
C29B | 0.051 (5) | 0.062 (5) | 0.050 (6) | −0.025 (5) | −0.010 (5) | −0.001 (6) |
C27B | 0.049 (6) | 0.067 (6) | 0.045 (6) | −0.027 (5) | −0.021 (6) | −0.002 (6) |
C28B | 0.056 (6) | 0.061 (6) | 0.055 (7) | −0.028 (5) | −0.019 (6) | −0.013 (8) |
N3B | 0.052 (7) | 0.066 (7) | 0.058 (7) | −0.029 (5) | −0.006 (9) | −0.008 (9) |
C30B | 0.060 (7) | 0.058 (6) | 0.058 (8) | −0.025 (5) | −0.017 (9) | 0.004 (7) |
C23A | 0.097 (6) | 0.076 (6) | 0.067 (7) | −0.042 (5) | −0.036 (6) | 0.027 (6) |
S3A—C16A | 1.716 (6) | C41A—C40A | 1.433 (8) |
S3A—C18A | 1.753 (5) | C40A—N4A | 1.293 (10) |
S11A—C60A | 1.717 (5) | C39A—C38A | 1.405 (9) |
S11A—C62A | 1.752 (4) | C39A—N4A | 1.406 (9) |
S5A—C27A | 1.731 (6) | C39A—C34A | 1.52 (2) |
S5A—C29A | 1.751 (4) | C34A—C35 | 1.39 (2) |
S1A—C5 | 1.720 (4) | C35—C36 | 1.364 (7) |
S1A—C7 | 1.762 (4) | C35—S8B | 1.545 (17) |
S4A—C22 | 1.618 (7) | C42A—C43 | 1.370 (14) |
S4A—C19A | 1.722 (7) | C43—C37B | 1.44 (3) |
S12A—C66 | 1.638 (5) | C38A—C37 | 1.274 (7) |
S12A—C63A | 1.731 (6) | C36—C37 | 1.391 (6) |
S6A—C33 | 1.617 (6) | C37—C41B | 1.65 (2) |
S6A—C30A | 1.728 (7) | S9A—C51A | 1.757 (7) |
S2—C11 | 1.696 (4) | N5A—C51A | 1.309 (11) |
S2—C8 | 1.723 (3) | C70—C71A | 1.162 (9) |
C45B—C50B | 1.346 (17) | C70—C69 | 1.392 (6) |
C45B—C55 | 1.358 (16) | C70—C74B | 1.524 (10) |
S10A—C55 | 1.583 (8) | C67B—C72B | 1.396 (17) |
S10A—C52A | 1.760 (10) | C67B—C77 | 1.407 (17) |
S8A—C44 | 1.614 (6) | S16B—C79 | 1.576 (14) |
S8A—C41A | 1.738 (8) | S16B—C85B | 1.750 (18) |
S7A—C38A | 1.728 (7) | S14B—C68 | 1.546 (8) |
S7A—C40A | 1.761 (6) | S14B—C74B | 1.785 (10) |
C14—C15 | 1.370 (5) | S14A—C77 | 1.532 (8) |
C14—C13 | 1.386 (6) | S14A—C74A | 1.763 (12) |
C15—C16A | 1.326 (7) | C76—C75 | 1.361 (5) |
C15—C19B | 1.510 (14) | C76—C77 | 1.372 (6) |
C16A—C17A | 1.386 (8) | C69—C68 | 1.356 (7) |
C18A—N2A | 1.280 (8) | C75—C71B | 1.236 (8) |
C18A—C19A | 1.426 (8) | C75—C74A | 1.579 (11) |
C19A—C20A | 1.484 (17) | S16A—C88 | 1.570 (12) |
C22—C21 | 1.353 (7) | S16A—C85A | 1.748 (19) |
C22—C12B | 1.402 (17) | C78A—C83A | 1.36 (5) |
C13—S4B | 1.38 (2) | C78A—C79 | 1.55 (4) |
C13—C12A | 1.50 (2) | C87—C86 | 1.359 (5) |
C23B—C28B | 1.367 (18) | C87—C88 | 1.364 (5) |
C23B—C33 | 1.392 (18) | C88—C78B | 1.48 (4) |
S4B—C19B | 1.819 (17) | C80—C79 | 1.359 (6) |
C17A—C12A | 1.350 (18) | C80—C81 | 1.382 (6) |
C17A—N2A | 1.421 (8) | C81—C82A | 1.162 (9) |
C21—C20A | 1.38 (2) | C81—C85B | 1.573 (11) |
C21—C15B | 1.42 (7) | C86—C82B | 1.176 (9) |
C15B—C16B | 1.20 (6) | C86—C85A | 1.654 (13) |
C58—C57 | 1.367 (6) | C83A—C82A | 1.396 (11) |
C58—C59 | 1.399 (6) | C83A—N8A | 1.420 (15) |
C59—C60A | 1.320 (6) | C82A—S15A | 1.742 (9) |
C59—C63B | 1.543 (16) | C72A—C67A | 1.377 (16) |
C60A—C61A | 1.390 (7) | C72A—C71A | 1.383 (10) |
C62A—N6A | 1.292 (9) | C72A—N7A | 1.425 (11) |
C62A—C63A | 1.441 (8) | C68—C67A | 1.376 (16) |
C63A—C64 | 1.476 (8) | C71B—C72B | 1.414 (9) |
C66—C65 | 1.352 (6) | C71B—S13B | 1.731 (8) |
C66—C56B | 1.391 (19) | C71A—S13A | 1.770 (9) |
C57—C56A | 1.382 (13) | C72B—N7B | 1.431 (13) |
C57—S12B | 1.529 (14) | C74B—C73B | 1.422 (12) |
C61A—C56A | 1.351 (13) | C74A—C73A | 1.417 (13) |
C61A—N6A | 1.419 (7) | C78B—C83B | 1.36 (5) |
C64—C60B | 1.226 (14) | C73B—N7B | 1.324 (13) |
C64—C65 | 1.391 (5) | C73B—S13B | 1.758 (7) |
C32—C33 | 1.349 (6) | C73A—N7A | 1.239 (16) |
C32—C31 | 1.386 (5) | C73A—S13A | 1.745 (8) |
C31—C27B | 1.117 (16) | C85B—C84B | 1.413 (14) |
C31—C30A | 1.481 (7) | S9B—C51B | 1.751 (12) |
C30A—C29A | 1.452 (8) | S9B—C49B | 1.760 (12) |
C29A—N3A | 1.270 (8) | S10B—C52B | 1.778 (13) |
N3A—C28A | 1.395 (8) | C50B—C49B | 1.376 (13) |
C28A—C23A | 1.404 (16) | C50B—N5B | 1.441 (16) |
C28A—C27A | 1.405 (7) | C52B—C51B | 1.442 (18) |
S6B—C24 | 1.464 (16) | S8B—C41B | 1.69 (3) |
S6B—C30B | 1.79 (3) | S7B—C40B | 1.747 (15) |
C24—C25 | 1.374 (6) | S7B—C38B | 1.812 (16) |
C24—C23A | 1.421 (18) | C37B—C38B | 1.29 (3) |
C27A—C26 | 1.296 (6) | C41B—C40B | 1.43 (2) |
C25—C26 | 1.398 (5) | C34B—C39B | 1.363 (18) |
C26—C30B | 1.622 (19) | N4B—C40B | 1.28 (2) |
C2—C1 | 1.400 (5) | N4B—C39B | 1.47 (2) |
C2—C3 | 1.404 (5) | C38B—C39B | 1.398 (16) |
C1—C6 | 1.393 (4) | S15A—C84A | 1.764 (10) |
C6—C5 | 1.386 (5) | S15B—C82B | 1.754 (8) |
C6—N1 | 1.399 (4) | S15B—C84B | 1.762 (9) |
N1—C7 | 1.288 (4) | C85A—C84A | 1.420 (15) |
C7—C8 | 1.442 (5) | C84B—N8B | 1.305 (13) |
C7—S1B | 1.649 (11) | C84A—N8A | 1.261 (15) |
C8—C9 | 1.386 (5) | N8B—C83B | 1.432 (16) |
C11—C10 | 1.352 (5) | C82B—C83B | 1.405 (11) |
C3—C4 | 1.361 (5) | S11B—C60B | 1.740 (15) |
C5—C4 | 1.370 (5) | S11B—C62B | 1.780 (17) |
C5—S1B | 2.193 (13) | C62B—N6B | 1.26 (3) |
C10—C9 | 1.398 (5) | C62B—C63B | 1.50 (2) |
C52A—C51A | 1.418 (12) | C56B—C61B | 1.377 (18) |
C52A—C53 | 1.526 (10) | N6B—C61B | 1.54 (3) |
C50A—C45A | 1.382 (16) | C63B—S12B | 1.93 (2) |
C50A—N5A | 1.405 (11) | C60B—C61B | 1.29 (2) |
C50A—C49A | 1.412 (9) | S5B—C29B | 1.763 (12) |
C49A—C48 | 1.216 (8) | S5B—C27B | 1.797 (16) |
C49A—S9A | 1.744 (7) | S3B—C16B | 1.746 (17) |
C48—C47 | 1.373 (5) | S3B—C18B | 1.774 (11) |
C48—C52B | 1.654 (14) | C51B—N5B | 1.265 (18) |
C47—C46 | 1.354 (6) | C17B—C12B | 1.431 (18) |
C46—C45A | 1.365 (16) | C17B—N2B | 1.434 (17) |
C46—S10B | 1.551 (10) | C17B—C16B | 1.441 (19) |
C53—C49B | 1.142 (13) | C19B—C18B | 1.435 (15) |
C53—C54 | 1.381 (7) | C18B—N2B | 1.348 (16) |
C54—C55 | 1.358 (8) | C29B—N3B | 1.337 (15) |
C44—C43 | 1.357 (6) | C29B—C30B | 1.408 (16) |
C44—C34B | 1.364 (16) | C27B—C28B | 1.37 (2) |
C41A—C42A | 1.404 (11) | C28B—N3B | 1.46 (3) |
C16A—S3A—C18A | 89.0 (3) | C76—C75—C74A | 103.6 (5) |
C60A—S11A—C62A | 89.5 (3) | C76—C77—C67B | 114.9 (10) |
C27A—S5A—C29A | 89.0 (3) | C76—C77—S14A | 118.1 (4) |
C5—S1A—C7 | 89.10 (18) | C88—S16A—C85A | 92.2 (7) |
C22—S4A—C19A | 90.7 (3) | C83A—C78A—C79 | 113 (3) |
C66—S12A—C63A | 90.8 (3) | C86—C87—C88 | 117.2 (4) |
C33—S6A—C30A | 91.3 (3) | C87—C88—C78B | 115.9 (18) |
C11—S2—C8 | 91.97 (17) | C87—C88—S16A | 119.2 (5) |
C50B—C45B—C55 | 131.4 (18) | C79—C80—C81 | 116.3 (4) |
C55—S10A—C52A | 92.0 (5) | C80—C79—C78A | 116.6 (17) |
C44—S8A—C41A | 90.9 (3) | C80—C79—S16B | 117.7 (6) |
C38A—S7A—C40A | 89.4 (3) | C82A—C81—C80 | 133.2 (6) |
C15—C14—C13 | 118.5 (4) | C80—C81—C85B | 104.7 (5) |
C16A—C15—C14 | 126.5 (4) | C82B—C86—C87 | 131.5 (6) |
C14—C15—C19B | 97.6 (6) | C87—C86—C85A | 103.2 (5) |
C15—C16A—C17A | 116.9 (5) | C78A—C83A—C82A | 125 (2) |
C15—C16A—S3A | 132.5 (4) | C78A—C83A—N8A | 121 (2) |
C17A—C16A—S3A | 110.7 (4) | C82A—C83A—N8A | 113.7 (9) |
N2A—C18A—C19A | 124.8 (6) | C81—C82A—C83A | 114.6 (9) |
N2A—C18A—S3A | 116.0 (5) | C81—C82A—S15A | 135.3 (7) |
C19A—C18A—S3A | 119.2 (4) | C83A—C82A—S15A | 110.2 (8) |
C18A—C19A—C20A | 129.3 (10) | C67A—C72A—C71A | 109.7 (11) |
C18A—C19A—S4A | 119.1 (5) | C67A—C72A—N7A | 135.1 (12) |
C20A—C19A—S4A | 111.5 (10) | C71A—C72A—N7A | 114.9 (9) |
C21—C22—C12B | 109.3 (12) | C69—C68—C67A | 109.9 (9) |
C21—C22—S4A | 116.4 (4) | C69—C68—S14B | 118.3 (4) |
S4B—C13—C14 | 122.5 (7) | C75—C71B—C72B | 117.8 (7) |
C14—C13—C12A | 116.6 (8) | C75—C71B—S13B | 132.0 (6) |
C28B—C23B—C33 | 135 (2) | C72B—C71B—S13B | 110.2 (6) |
C13—S4B—C19B | 88.2 (10) | C70—C71A—C72A | 120.7 (8) |
C12A—C17A—C16A | 122.6 (12) | C70—C71A—S13A | 131.7 (6) |
C12A—C17A—N2A | 123.6 (12) | C72A—C71A—S13A | 107.5 (7) |
C16A—C17A—N2A | 113.8 (5) | C67B—C72B—C71B | 115.1 (12) |
C22—C21—C20A | 114.6 (8) | C67B—C72B—N7B | 130.3 (12) |
C22—C21—C15B | 115.2 (17) | C71B—C72B—N7B | 114.4 (8) |
C16B—C15B—C21 | 133 (4) | C73B—C74B—C70 | 132.9 (7) |
C57—C58—C59 | 120.6 (4) | C73B—C74B—S14B | 116.2 (7) |
C60A—C59—C58 | 123.2 (4) | C70—C74B—S14B | 110.9 (6) |
C58—C59—C63B | 95.5 (9) | C73A—C74A—C75 | 133.3 (9) |
C59—C60A—C61A | 117.7 (5) | C73A—C74A—S14A | 117.8 (8) |
C59—C60A—S11A | 132.3 (4) | C75—C74A—S14A | 108.8 (6) |
C61A—C60A—S11A | 110.0 (4) | C68—C67A—C72A | 131.9 (16) |
N6A—C62A—C63A | 124.2 (5) | C83B—C78B—C88 | 118 (3) |
N6A—C62A—S11A | 115.8 (4) | N7B—C73B—C74B | 126.0 (8) |
C63A—C62A—S11A | 120.0 (4) | N7B—C73B—S13B | 116.1 (7) |
C62A—C63A—C64 | 129.5 (5) | C74B—C73B—S13B | 117.9 (6) |
C62A—C63A—S12A | 118.8 (5) | N7A—C73A—C74A | 125.6 (9) |
C64—C63A—S12A | 111.7 (4) | N7A—C73A—S13A | 116.2 (8) |
C65—C66—C56B | 109.9 (12) | C74A—C73A—S13A | 118.1 (7) |
C65—C66—S12A | 115.6 (3) | C84B—C85B—C81 | 132.1 (9) |
C58—C57—C56A | 114.6 (6) | C84B—C85B—S16B | 118.9 (9) |
C58—C57—S12B | 125.5 (6) | C81—C85B—S16B | 109.1 (7) |
C56A—C61A—C60A | 118.9 (7) | C51B—S9B—C49B | 88.3 (6) |
C56A—C61A—N6A | 126.5 (7) | C46—S10B—C52B | 90.6 (6) |
C60A—C61A—N6A | 114.6 (5) | C45B—C50B—C49B | 110.5 (13) |
C62A—N6A—C61A | 110.0 (6) | C45B—C50B—N5B | 134.1 (13) |
C60B—C64—C65 | 134.3 (8) | C49B—C50B—N5B | 115.3 (11) |
C65—C64—C63A | 106.9 (4) | C53—C49B—C50B | 121.3 (11) |
C66—C65—C64 | 115.0 (4) | C53—C49B—S9B | 129.3 (9) |
C33—C32—C31 | 115.4 (4) | C50B—C49B—S9B | 109.2 (9) |
C27B—C31—C32 | 135.1 (9) | C51B—C52B—C48 | 135.2 (10) |
C32—C31—C30A | 106.5 (4) | C51B—C52B—S10B | 115.5 (10) |
C29A—C30A—C31 | 129.9 (5) | C48—C52B—S10B | 109.3 (7) |
C29A—C30A—S6A | 118.9 (5) | C45B—C55—C54 | 110.0 (10) |
C31—C30A—S6A | 111.2 (4) | C54—C55—S10A | 116.0 (5) |
N3A—C29A—C30A | 124.5 (5) | C35—S8B—C41B | 90.6 (11) |
N3A—C29A—S5A | 115.8 (4) | C40B—S7B—C38B | 90.1 (7) |
C30A—C29A—S5A | 119.7 (4) | C38B—C37B—C43 | 114.7 (17) |
C29A—N3A—C28A | 111.9 (6) | C40A—N4A—C39A | 110.8 (7) |
N3A—C28A—C23A | 126.0 (10) | C40B—C41B—C37 | 132.0 (17) |
N3A—C28A—C27A | 114.0 (5) | C40B—C41B—S8B | 114.2 (15) |
C23A—C28A—C27A | 120.1 (10) | C37—C41B—S8B | 113.8 (12) |
C24—S6B—C30B | 89.8 (10) | C39B—C34B—C44 | 133 (2) |
C25—C24—C23A | 119.4 (8) | C40B—N4B—C39B | 110.4 (16) |
C25—C24—S6B | 122.2 (6) | C37B—C38B—C39B | 127.3 (18) |
C32—C33—C23B | 107.1 (13) | C37B—C38B—S7B | 125.6 (17) |
C32—C33—S6A | 115.7 (3) | C39B—C38B—S7B | 106.9 (12) |
C26—C27A—C28A | 119.2 (5) | N4B—C40B—C41B | 126.5 (17) |
C26—C27A—S5A | 131.4 (5) | N4B—C40B—S7B | 117.0 (13) |
C28A—C27A—S5A | 109.4 (4) | C41B—C40B—S7B | 116.5 (12) |
C24—C25—C26 | 118.7 (4) | C73A—S13A—C71A | 89.5 (4) |
C27A—C26—C25 | 124.1 (5) | C71B—S13B—C73B | 89.6 (4) |
C25—C26—C30B | 97.6 (7) | C73B—N7B—C72B | 109.5 (9) |
C1—C2—C3 | 120.6 (3) | C73A—N7A—C72A | 111.9 (11) |
C6—C1—C2 | 117.5 (3) | C82A—S15A—C84A | 88.1 (4) |
C5—C6—C1 | 120.6 (3) | C82B—S15B—C84B | 89.3 (4) |
C5—C6—N1 | 116.0 (3) | C84A—C85A—C86 | 132.4 (10) |
C1—C6—N1 | 123.4 (3) | C84A—C85A—S16A | 119.5 (9) |
C7—N1—C6 | 109.8 (3) | C86—C85A—S16A | 108.2 (7) |
N1—C7—C8 | 123.5 (3) | N8B—C84B—C85B | 123.6 (10) |
N1—C7—S1B | 132.2 (5) | N8B—C84B—S15B | 116.5 (9) |
C8—C7—S1B | 104.2 (5) | C85B—C84B—S15B | 119.9 (7) |
N1—C7—S1A | 115.8 (3) | N8A—C84A—C85A | 125.5 (11) |
C8—C7—S1A | 120.7 (3) | N8A—C84A—S15A | 116.8 (9) |
C9—C8—C7 | 129.2 (3) | C85A—C84A—S15A | 117.7 (8) |
C9—C8—S2 | 110.1 (2) | C84A—N8A—C83A | 111.1 (11) |
C7—C8—S2 | 120.6 (3) | C84B—N8B—C83B | 109.7 (11) |
C10—C11—S2 | 112.3 (3) | C86—C82B—C83B | 116.4 (9) |
C4—C3—C2 | 120.5 (4) | C86—C82B—S15B | 134.3 (7) |
C4—C5—C6 | 121.4 (3) | C83B—C82B—S15B | 109.3 (8) |
C4—C5—S1A | 129.3 (3) | C78B—C83B—C82B | 121 (2) |
C6—C5—S1A | 109.4 (3) | C78B—C83B—N8B | 123.5 (19) |
C4—C5—S1B | 134.2 (4) | C82B—C83B—N8B | 115.2 (9) |
C6—C5—S1B | 104.5 (4) | C34B—C39B—C38B | 109.3 (16) |
C11—C10—C9 | 112.9 (4) | C34B—C39B—N4B | 134.9 (15) |
C8—C9—C10 | 112.7 (3) | C38B—C39B—N4B | 115.6 (14) |
C3—C4—C5 | 119.4 (3) | C60B—S11B—C62B | 87.0 (8) |
C51A—C52A—C53 | 132.7 (7) | N6B—C62B—C63B | 133.3 (19) |
C51A—C52A—S10A | 117.3 (7) | N6B—C62B—S11B | 116.2 (16) |
C53—C52A—S10A | 109.8 (6) | C63B—C62B—S11B | 110.4 (12) |
C45A—C50A—N5A | 129.9 (11) | C61B—C56B—C66 | 129 (2) |
C45A—C50A—C49A | 114.6 (11) | C62B—N6B—C61B | 110 (2) |
N5A—C50A—C49A | 115.5 (7) | C62B—C63B—C59 | 139.1 (17) |
C48—C49A—C50A | 119.2 (7) | C62B—C63B—S12B | 103.6 (12) |
C48—C49A—S9A | 132.5 (5) | C59—C63B—S12B | 117.0 (12) |
C50A—C49A—S9A | 108.3 (6) | C57—S12B—C63B | 81.3 (8) |
C49A—C48—C47 | 127.4 (5) | C64—C60B—C61B | 114.3 (14) |
C47—C48—C52B | 101.1 (5) | C64—C60B—S11B | 129.3 (12) |
C46—C47—C48 | 118.3 (4) | C61B—C60B—S11B | 116.3 (13) |
C47—C46—C45A | 115.2 (9) | C60B—C61B—C56B | 116 (2) |
C47—C46—S10B | 120.7 (4) | C60B—C61B—N6B | 110.0 (16) |
C46—C45A—C50A | 125.2 (16) | C56B—C61B—N6B | 133.0 (19) |
C49B—C53—C54 | 129.0 (8) | C61A—C56A—C57 | 125.1 (9) |
C54—C53—C52A | 104.8 (5) | C29B—S5B—C27B | 90.1 (7) |
C55—C54—C53 | 117.3 (5) | C16B—S3B—C18B | 91.5 (8) |
C43—C44—C34B | 108.0 (11) | C7—S1B—C5 | 77.5 (5) |
C43—C44—S8A | 116.0 (4) | N5B—C51B—C52B | 126.8 (13) |
C42A—C41A—C40A | 132.0 (8) | N5B—C51B—S9B | 117.9 (10) |
C42A—C41A—S8A | 109.7 (6) | C52B—C51B—S9B | 115.3 (9) |
C40A—C41A—S8A | 118.3 (5) | C51B—N5B—C50B | 109.2 (13) |
N4A—C40A—C41A | 124.7 (6) | C21—C20A—C19A | 106.7 (13) |
N4A—C40A—S7A | 115.5 (5) | C12B—C17B—N2B | 134.7 (16) |
C41A—C40A—S7A | 119.8 (5) | C12B—C17B—C16B | 109.9 (17) |
C38A—C39A—N4A | 114.8 (6) | N2B—C17B—C16B | 113.3 (14) |
C38A—C39A—C34A | 120.7 (11) | C18B—C19B—C15 | 136.1 (12) |
N4A—C39A—C34A | 124.4 (11) | C18B—C19B—S4B | 110.8 (11) |
C35—C34A—C39A | 113.9 (16) | C15—C19B—S4B | 113.1 (10) |
C36—C35—C34A | 122.4 (10) | C18A—N2A—C17A | 110.6 (6) |
C36—C35—S8B | 119.4 (7) | C17A—C12A—C13 | 118.9 (16) |
C43—C42A—C41A | 111.8 (8) | N2B—C18B—C19B | 133.0 (14) |
C44—C43—C42A | 111.6 (5) | N2B—C18B—S3B | 113.0 (12) |
C44—C43—C37B | 126.6 (9) | C19B—C18B—S3B | 113.5 (10) |
C37—C38A—C39A | 118.1 (6) | C22—C12B—C17B | 130.4 (18) |
C37—C38A—S7A | 132.4 (5) | C15B—C16B—C17B | 114 (3) |
C39A—C38A—S7A | 109.5 (4) | C15B—C16B—S3B | 136 (3) |
C35—C36—C37 | 119.0 (4) | C17B—C16B—S3B | 109.5 (11) |
C38A—C37—C36 | 125.8 (5) | C18B—N2B—C17B | 112.3 (16) |
C36—C37—C41B | 97.3 (8) | N3B—C29B—C30B | 126.8 (16) |
C49A—S9A—C51A | 90.3 (3) | N3B—C29B—S5B | 116.3 (13) |
C51A—N5A—C50A | 111.0 (8) | C30B—C29B—S5B | 116.8 (12) |
N5A—C51A—C52A | 126.6 (8) | C31—C27B—C28B | 119.2 (14) |
N5A—C51A—S9A | 114.8 (7) | C31—C27B—S5B | 132.6 (13) |
C52A—C51A—S9A | 118.6 (6) | C28B—C27B—S5B | 107.7 (12) |
C71A—C70—C69 | 130.1 (6) | C23B—C28B—C27B | 107.4 (18) |
C69—C70—C74B | 103.0 (5) | C23B—C28B—N3B | 134.5 (18) |
C72B—C67B—C77 | 124.6 (18) | C27B—C28B—N3B | 118.0 (14) |
C79—S16B—C85B | 92.3 (7) | C29B—N3B—C28B | 107.8 (16) |
C68—S14B—C74B | 90.6 (5) | C29B—C30B—C26 | 134.6 (16) |
C77—S14A—C74A | 92.2 (5) | C29B—C30B—S6B | 113.7 (14) |
C75—C76—C77 | 117.2 (4) | C26—C30B—S6B | 111.7 (10) |
C68—C69—C70 | 117.2 (4) | C28A—C23A—C24 | 118.5 (14) |
C71B—C75—C76 | 130.2 (5) | ||
C13—C14—C15—C16A | −0.3 (7) | S13B—C71B—C72B—N7B | 1.8 (14) |
C13—C14—C15—C19B | 0.5 (9) | C69—C70—C74B—C73B | −179.3 (8) |
C14—C15—C16A—C17A | 1.2 (9) | C69—C70—C74B—S14B | −0.8 (7) |
C14—C15—C16A—S3A | 179.4 (5) | C68—S14B—C74B—C73B | 178.8 (7) |
C18A—S3A—C16A—C15 | −178.6 (6) | C68—S14B—C74B—C70 | 0.0 (8) |
C18A—S3A—C16A—C17A | −0.3 (5) | C76—C75—C74A—C73A | 178.4 (8) |
C16A—S3A—C18A—N2A | 1.4 (7) | C76—C75—C74A—S14A | 1.1 (6) |
C16A—S3A—C18A—C19A | −177.7 (5) | C77—S14A—C74A—C73A | −178.8 (6) |
N2A—C18A—C19A—C20A | −173.0 (11) | C77—S14A—C74A—C75 | −1.0 (6) |
S3A—C18A—C19A—C20A | 6.0 (12) | C69—C68—C67A—C72A | −6 (4) |
N2A—C18A—C19A—S4A | 2.3 (10) | C71A—C72A—C67A—C68 | 8 (4) |
S3A—C18A—C19A—S4A | −178.6 (4) | N7A—C72A—C67A—C68 | −179 (2) |
C22—S4A—C19A—C18A | −178.7 (5) | C87—C88—C78B—C83B | −5 (3) |
C22—S4A—C19A—C20A | −2.6 (9) | C70—C74B—C73B—N7B | −179.6 (11) |
C19A—S4A—C22—C21 | 0.0 (5) | S14B—C74B—C73B—N7B | 1.9 (14) |
C15—C14—C13—S4B | 0.2 (13) | C70—C74B—C73B—S13B | 1.7 (12) |
C15—C14—C13—C12A | −0.1 (13) | S14B—C74B—C73B—S13B | −176.8 (6) |
C14—C13—S4B—C19B | −0.7 (15) | C75—C74A—C73A—N7A | −175.8 (12) |
C15—C16A—C17A—C12A | −1.9 (16) | S14A—C74A—C73A—N7A | 1.3 (15) |
S3A—C16A—C17A—C12A | 179.6 (14) | C75—C74A—C73A—S13A | 0.0 (12) |
C15—C16A—C17A—N2A | 177.9 (6) | S14A—C74A—C73A—S13A | 177.1 (5) |
S3A—C16A—C17A—N2A | −0.6 (9) | C80—C81—C85B—C84B | 179.7 (10) |
S4A—C22—C21—C20A | 2.9 (10) | C80—C81—C85B—S16B | −1.1 (9) |
C12B—C22—C21—C15B | −19 (3) | C79—S16B—C85B—C84B | −179.1 (8) |
C22—C21—C15B—C16B | 28 (7) | C79—S16B—C85B—C81 | 1.6 (9) |
C57—C58—C59—C60A | −0.4 (7) | C47—C46—S10B—C52B | 0.8 (8) |
C57—C58—C59—C63B | 1.5 (9) | C55—C45B—C50B—C49B | −6 (5) |
C58—C59—C60A—C61A | 0.8 (8) | C55—C45B—C50B—N5B | 179 (2) |
C58—C59—C60A—S11A | −179.9 (4) | C54—C53—C49B—C50B | 6 (3) |
C62A—S11A—C60A—C59 | 179.3 (6) | C54—C53—C49B—S9B | 179.4 (8) |
C62A—S11A—C60A—C61A | −1.4 (5) | C45B—C50B—C49B—C53 | −1 (3) |
C60A—S11A—C62A—N6A | 0.9 (6) | N5B—C50B—C49B—C53 | 175.3 (12) |
C60A—S11A—C62A—C63A | −177.3 (4) | C45B—C50B—C49B—S9B | −176.1 (18) |
N6A—C62A—C63A—C64 | −177.3 (8) | N5B—C50B—C49B—S9B | 1 (2) |
S11A—C62A—C63A—C64 | 0.8 (8) | C51B—S9B—C49B—C53 | −174.7 (16) |
N6A—C62A—C63A—S12A | −0.1 (9) | C51B—S9B—C49B—C50B | −0.6 (14) |
S11A—C62A—C63A—S12A | 178.0 (3) | C47—C48—C52B—C51B | 176.5 (13) |
C66—S12A—C63A—C62A | −178.1 (5) | C47—C48—C52B—S10B | −0.3 (9) |
C66—S12A—C63A—C64 | −0.4 (5) | C46—S10B—C52B—C51B | −177.7 (10) |
C63A—S12A—C66—C65 | 0.2 (4) | C46—S10B—C52B—C48 | −0.3 (9) |
C59—C58—C57—C56A | −0.1 (12) | C50B—C45B—C55—C54 | 7 (4) |
C59—C58—C57—S12B | −0.7 (11) | C53—C54—C55—C45B | −2.6 (18) |
C59—C60A—C61A—C56A | −0.6 (14) | C53—C54—C55—S10A | −0.1 (8) |
S11A—C60A—C61A—C56A | 180.0 (11) | C52A—S10A—C55—C54 | −1.3 (8) |
C59—C60A—C61A—N6A | −178.8 (6) | C36—C35—S8B—C41B | 0.1 (12) |
S11A—C60A—C61A—N6A | 1.8 (8) | C44—C43—C37B—C38B | −1 (5) |
C63A—C62A—N6A—C61A | 178.1 (6) | C41A—C40A—N4A—C39A | −178.7 (7) |
S11A—C62A—N6A—C61A | 0.0 (10) | S7A—C40A—N4A—C39A | −0.3 (11) |
C56A—C61A—N6A—C62A | −179.2 (13) | C38A—C39A—N4A—C40A | 0.2 (13) |
C60A—C61A—N6A—C62A | −1.2 (11) | C34A—C39A—N4A—C40A | 179.4 (14) |
C62A—C63A—C64—C65 | 177.9 (6) | C36—C37—C41B—C40B | 178.1 (16) |
S12A—C63A—C64—C65 | 0.5 (5) | C36—C37—C41B—S8B | 0.1 (13) |
C56B—C66—C65—C64 | 4 (2) | C35—S8B—C41B—C40B | −178.5 (13) |
S12A—C66—C65—C64 | 0.1 (5) | C35—S8B—C41B—C37 | −0.1 (14) |
C60B—C64—C65—C66 | 0.1 (14) | C43—C44—C34B—C39B | 10 (5) |
C63A—C64—C65—C66 | −0.4 (5) | C43—C37B—C38B—C39B | −1 (6) |
C33—C32—C31—C27B | 5.2 (13) | C43—C37B—C38B—S7B | −176.9 (19) |
C33—C32—C31—C30A | 0.5 (6) | C40B—S7B—C38B—C37B | 178 (3) |
C32—C31—C30A—C29A | 179.3 (5) | C40B—S7B—C38B—C39B | 1.3 (13) |
C32—C31—C30A—S6A | −0.5 (5) | C39B—N4B—C40B—C41B | −179.9 (15) |
C33—S6A—C30A—C29A | −179.5 (5) | C39B—N4B—C40B—S7B | 0 (2) |
C33—S6A—C30A—C31 | 0.3 (5) | C37—C41B—C40B—N4B | −175.1 (19) |
C31—C30A—C29A—N3A | 177.7 (7) | S8B—C41B—C40B—N4B | 3 (2) |
S6A—C30A—C29A—N3A | −2.6 (9) | C37—C41B—C40B—S7B | 5 (2) |
C31—C30A—C29A—S5A | −2.9 (8) | S8B—C41B—C40B—S7B | −176.8 (10) |
S6A—C30A—C29A—S5A | 176.8 (3) | C38B—S7B—C40B—N4B | −0.6 (16) |
C27A—S5A—C29A—N3A | 0.8 (6) | C38B—S7B—C40B—C41B | 179.0 (12) |
C27A—S5A—C29A—C30A | −178.7 (4) | N7A—C73A—S13A—C71A | −1.3 (11) |
C30A—C29A—N3A—C28A | 178.7 (6) | C74A—C73A—S13A—C71A | −177.5 (7) |
S5A—C29A—N3A—C28A | −0.8 (9) | C70—C71A—S13A—C73A | −176.7 (10) |
C29A—N3A—C28A—C23A | 178.1 (9) | C72A—C71A—S13A—C73A | −0.7 (8) |
C29A—N3A—C28A—C27A | 0.4 (10) | C75—C71B—S13B—C73B | 179.0 (9) |
C30B—S6B—C24—C25 | 0.3 (10) | C72B—C71B—S13B—C73B | −0.2 (8) |
C31—C32—C33—C23B | 0 (3) | N7B—C73B—S13B—C71B | −1.7 (9) |
C31—C32—C33—S6A | −0.3 (6) | C74B—C73B—S13B—C71B | 177.2 (6) |
C28B—C23B—C33—C32 | −1 (7) | C74B—C73B—N7B—C72B | −175.8 (9) |
C30A—S6A—C33—C32 | −0.1 (5) | S13B—C73B—N7B—C72B | 2.9 (14) |
N3A—C28A—C27A—C26 | 178.6 (6) | C67B—C72B—N7B—C73B | −179.0 (18) |
C23A—C28A—C27A—C26 | 0.7 (11) | C71B—C72B—N7B—C73B | −3.0 (17) |
N3A—C28A—C27A—S5A | 0.2 (8) | C74A—C73A—N7A—C72A | 178.7 (9) |
C23A—C28A—C27A—S5A | −177.7 (7) | S13A—C73A—N7A—C72A | 2.8 (17) |
C29A—S5A—C27A—C26 | −178.6 (6) | C67A—C72A—N7A—C73A | −176 (2) |
C29A—S5A—C27A—C28A | −0.5 (5) | C71A—C72A—N7A—C73A | −3.4 (19) |
C23A—C24—C25—C26 | −0.7 (9) | C81—C82A—S15A—C84A | −179.9 (10) |
S6B—C24—C25—C26 | −1.2 (9) | C83A—C82A—S15A—C84A | −0.1 (10) |
C28A—C27A—C26—C25 | 0.1 (8) | C87—C86—C85A—C84A | −177.4 (12) |
S5A—C27A—C26—C25 | 178.1 (4) | C87—C86—C85A—S16A | 1.3 (9) |
C24—C25—C26—C27A | −0.1 (7) | C88—S16A—C85A—C84A | 177.6 (10) |
C24—C25—C26—C30B | 1.3 (8) | C88—S16A—C85A—C86 | −1.3 (9) |
C3—C2—C1—C6 | −1.4 (5) | C81—C85B—C84B—N8B | −177.3 (10) |
C2—C1—C6—C5 | 0.6 (5) | S16B—C85B—C84B—N8B | 3.6 (14) |
C2—C1—C6—N1 | 179.6 (3) | C81—C85B—C84B—S15B | 2.7 (14) |
C5—C6—N1—C7 | −0.3 (4) | S16B—C85B—C84B—S15B | −176.3 (7) |
C1—C6—N1—C7 | −179.3 (3) | C82B—S15B—C84B—N8B | 0.9 (8) |
C6—N1—C7—C8 | 178.0 (3) | C82B—S15B—C84B—C85B | −179.2 (7) |
C6—N1—C7—S1B | −0.3 (10) | C86—C85A—C84A—N8A | −180.0 (12) |
C6—N1—C7—S1A | −0.6 (4) | S16A—C85A—C84A—N8A | 1.5 (17) |
C5—S1A—C7—N1 | 1.0 (3) | C86—C85A—C84A—S15A | 0.1 (16) |
C5—S1A—C7—C8 | −177.6 (3) | S16A—C85A—C84A—S15A | −178.5 (8) |
N1—C7—C8—C9 | −178.8 (3) | C82A—S15A—C84A—N8A | −1.4 (9) |
S1B—C7—C8—C9 | −0.1 (8) | C82A—S15A—C84A—C85A | 178.6 (8) |
S1A—C7—C8—C9 | −0.3 (5) | C85A—C84A—N8A—C83A | −177.6 (11) |
N1—C7—C8—S2 | 0.7 (5) | S15A—C84A—N8A—C83A | 2.3 (13) |
S1B—C7—C8—S2 | 179.4 (7) | C78A—C83A—N8A—C84A | 172 (2) |
S1A—C7—C8—S2 | 179.2 (2) | C82A—C83A—N8A—C84A | −2.3 (17) |
C11—S2—C8—C9 | 0.1 (3) | C85B—C84B—N8B—C83B | 179.2 (11) |
C11—S2—C8—C7 | −179.5 (3) | S15B—C84B—N8B—C83B | −0.8 (13) |
C8—S2—C11—C10 | −0.3 (3) | C87—C86—C82B—C83B | 0.8 (15) |
C1—C2—C3—C4 | 1.8 (6) | C87—C86—C82B—S15B | −179.1 (5) |
C1—C6—C5—C4 | −0.1 (5) | C84B—S15B—C82B—C86 | 179.3 (9) |
N1—C6—C5—C4 | −179.2 (3) | C84B—S15B—C82B—C83B | −0.6 (10) |
C1—C6—C5—S1A | −179.9 (3) | C88—C78B—C83B—C82B | 4 (4) |
N1—C6—C5—S1A | 1.0 (4) | C88—C78B—C83B—N8B | −178.3 (18) |
C1—C6—C5—S1B | 179.6 (6) | C86—C82B—C83B—C78B | −1 (3) |
N1—C6—C5—S1B | 0.5 (6) | S15B—C82B—C83B—C78B | 179 (2) |
C7—S1A—C5—C4 | 179.2 (3) | C86—C82B—C83B—N8B | −179.6 (9) |
C7—S1A—C5—C6 | −1.0 (3) | S15B—C82B—C83B—N8B | 0.3 (16) |
S2—C11—C10—C9 | 0.3 (4) | C84B—N8B—C83B—C78B | −178 (2) |
C7—C8—C9—C10 | 179.6 (3) | C84B—N8B—C83B—C82B | 0.3 (17) |
S2—C8—C9—C10 | 0.1 (4) | C44—C34B—C39B—C38B | −11 (6) |
C11—C10—C9—C8 | −0.3 (5) | C44—C34B—C39B—N4B | 174 (3) |
C2—C3—C4—C5 | −1.2 (6) | C37B—C38B—C39B—C34B | 6 (4) |
C6—C5—C4—C3 | 0.4 (5) | S7B—C38B—C39B—C34B | −178 (2) |
S1A—C5—C4—C3 | −179.8 (3) | C37B—C38B—C39B—N4B | −178 (3) |
S1B—C5—C4—C3 | −179.2 (8) | S7B—C38B—C39B—N4B | −2 (2) |
C55—S10A—C52A—C51A | 178.4 (8) | C40B—N4B—C39B—C34B | 176 (3) |
C55—S10A—C52A—C53 | 2.2 (8) | C40B—N4B—C39B—C38B | 1 (3) |
C45A—C50A—C49A—C48 | −2.3 (19) | C60B—S11B—C62B—N6B | −3 (2) |
N5A—C50A—C49A—C48 | 177.7 (7) | C60B—S11B—C62B—C63B | 178.9 (12) |
C45A—C50A—C49A—S9A | 179.9 (14) | C65—C66—C56B—C61B | −12 (6) |
N5A—C50A—C49A—S9A | −0.1 (13) | C63B—C62B—N6B—C61B | −177.5 (18) |
C50A—C49A—C48—C47 | 0.0 (12) | S11B—C62B—N6B—C61B | 5 (3) |
S9A—C49A—C48—C47 | 177.1 (5) | N6B—C62B—C63B—C59 | 176 (3) |
C49A—C48—C47—C46 | 0.5 (8) | S11B—C62B—C63B—C59 | −6 (3) |
C52B—C48—C47—C46 | 0.8 (7) | N6B—C62B—C63B—S12B | 2 (3) |
C48—C47—C46—C45A | 1.4 (14) | S11B—C62B—C63B—S12B | −179.9 (9) |
C48—C47—C46—S10B | −1.2 (7) | C58—C59—C63B—C62B | −175 (2) |
C47—C46—C45A—C50A | −4 (3) | C58—C59—C63B—S12B | −1.7 (13) |
N5A—C50A—C45A—C46 | −175.5 (15) | C58—C57—S12B—C63B | −0.4 (12) |
C49A—C50A—C45A—C46 | 5 (3) | C65—C64—C60B—C61B | 2 (3) |
C51A—C52A—C53—C54 | −177.8 (9) | C65—C64—C60B—S11B | 179.1 (8) |
S10A—C52A—C53—C54 | −2.4 (8) | C62B—S11B—C60B—C64 | −177.8 (18) |
C49B—C53—C54—C55 | −3.6 (14) | C62B—S11B—C60B—C61B | 0 (2) |
C52A—C53—C54—C55 | 1.7 (7) | C64—C60B—C61B—C56B | −8 (4) |
C41A—S8A—C44—C43 | 0.0 (5) | S11B—C60B—C61B—C56B | 174 (3) |
C44—S8A—C41A—C42A | 0.8 (11) | C64—C60B—C61B—N6B | −179.5 (18) |
C44—S8A—C41A—C40A | 178.8 (5) | S11B—C60B—C61B—N6B | 3 (3) |
C42A—C41A—C40A—N4A | 179.3 (15) | C66—C56B—C61B—C60B | 15 (6) |
S8A—C41A—C40A—N4A | 1.8 (9) | C66—C56B—C61B—N6B | −176 (3) |
C42A—C41A—C40A—S7A | 0.9 (15) | C62B—N6B—C61B—C60B | −5 (4) |
S8A—C41A—C40A—S7A | −176.6 (4) | C62B—N6B—C61B—C56B | −174 (4) |
C38A—S7A—C40A—N4A | 0.2 (7) | C60A—C61A—C56A—C57 | 0 (2) |
C38A—S7A—C40A—C41A | 178.7 (5) | N6A—C61A—C56A—C57 | 178.0 (13) |
C38A—C39A—C34A—C35 | −2 (3) | C58—C57—C56A—C61A | 0 (2) |
N4A—C39A—C34A—C35 | 178.5 (13) | N1—C7—S1B—C5 | 0.5 (10) |
C39A—C34A—C35—C36 | 4 (2) | C8—C7—S1B—C5 | −178.0 (3) |
C40A—C41A—C42A—C43 | −179.0 (8) | C48—C52B—C51B—N5B | −172.8 (14) |
S8A—C41A—C42A—C43 | −1.4 (18) | S10B—C52B—C51B—N5B | 3.8 (18) |
S8A—C44—C43—C42A | −0.9 (12) | C48—C52B—C51B—S9B | 4.6 (18) |
C34B—C44—C43—C37B | −2 (3) | S10B—C52B—C51B—S9B | −178.8 (7) |
C41A—C42A—C43—C44 | 1.4 (18) | C49B—S9B—C51B—N5B | 0.5 (12) |
N4A—C39A—C38A—C37 | 179.0 (7) | C49B—S9B—C51B—C52B | −177.1 (10) |
C34A—C39A—C38A—C37 | −0.2 (17) | C52B—C51B—N5B—C50B | 177.0 (12) |
N4A—C39A—C38A—S7A | −0.1 (11) | S9B—C51B—N5B—C50B | −0.3 (16) |
C34A—C39A—C38A—S7A | −179.3 (13) | C45B—C50B—N5B—C51B | 175 (3) |
C40A—S7A—C38A—C37 | −179.0 (7) | C49B—C50B—N5B—C51B | 0 (2) |
C40A—S7A—C38A—C39A | 0.0 (6) | C22—C21—C20A—C19A | −4.5 (13) |
C34A—C35—C36—C37 | −3.1 (15) | C18A—C19A—C20A—C21 | −180.0 (7) |
S8B—C35—C36—C37 | −0.1 (9) | S4A—C19A—C20A—C21 | 4.4 (13) |
C39A—C38A—C37—C36 | 1.4 (10) | C14—C15—C19B—C18B | 177.8 (19) |
S7A—C38A—C37—C36 | −179.7 (5) | C14—C15—C19B—S4B | −0.9 (13) |
C35—C36—C37—C38A | 0.1 (7) | C13—S4B—C19B—C18B | −178.0 (13) |
C35—C36—C37—C41B | 0.0 (8) | C13—S4B—C19B—C15 | 1.0 (16) |
C48—C49A—S9A—C51A | −176.7 (8) | C19A—C18A—N2A—C17A | 177.1 (6) |
C50A—C49A—S9A—C51A | 0.7 (8) | S3A—C18A—N2A—C17A | −1.9 (10) |
C45A—C50A—N5A—C51A | 179.2 (18) | C12A—C17A—N2A—C18A | −178.6 (15) |
C49A—C50A—N5A—C51A | −0.8 (14) | C16A—C17A—N2A—C18A | 1.6 (11) |
C50A—N5A—C51A—C52A | −178.9 (9) | C16A—C17A—C12A—C13 | 2 (3) |
C50A—N5A—C51A—S9A | 1.4 (11) | N2A—C17A—C12A—C13 | −178.2 (13) |
C53—C52A—C51A—N5A | −177.8 (9) | C14—C13—C12A—C17A | −1 (3) |
S10A—C52A—C51A—N5A | 7.0 (13) | C15—C19B—C18B—N2B | 177 (3) |
C53—C52A—C51A—S9A | 1.9 (13) | S4B—C19B—C18B—N2B | −4 (3) |
S10A—C52A—C51A—S9A | −173.3 (6) | C15—C19B—C18B—S3B | 6 (2) |
C49A—S9A—C51A—N5A | −1.2 (7) | S4B—C19B—C18B—S3B | −175.5 (12) |
C49A—S9A—C51A—C52A | 179.0 (6) | C16B—S3B—C18B—N2B | 3 (2) |
C71A—C70—C69—C68 | −2.0 (10) | C16B—S3B—C18B—C19B | 176.4 (12) |
C74B—C70—C69—C68 | 1.4 (6) | C21—C22—C12B—C17B | 22 (4) |
C77—C76—C75—C71B | 0.8 (8) | N2B—C17B—C12B—C22 | 175 (3) |
C77—C76—C75—C74A | −0.8 (6) | C16B—C17B—C12B—C22 | −22 (5) |
C75—C76—C77—C67B | 3.0 (14) | C21—C15B—C16B—C17B | −28 (7) |
C75—C76—C77—S14A | 0.0 (6) | C21—C15B—C16B—S3B | 167 (3) |
C72B—C67B—C77—C76 | −6 (3) | C12B—C17B—C16B—C15B | 21 (4) |
C74A—S14A—C77—C76 | 0.6 (6) | N2B—C17B—C16B—C15B | −173 (3) |
C86—C87—C88—C78B | 4.6 (18) | C12B—C17B—C16B—S3B | −170 (2) |
C86—C87—C88—S16A | −0.4 (7) | N2B—C17B—C16B—S3B | −4 (3) |
C85A—S16A—C88—C87 | 1.1 (8) | C18B—S3B—C16B—C15B | 166 (4) |
C81—C80—C79—C78A | −5 (2) | C18B—S3B—C16B—C17B | 0.7 (15) |
C81—C80—C79—S16B | 1.3 (8) | C19B—C18B—N2B—C17B | −177.6 (18) |
C83A—C78A—C79—C80 | 11 (4) | S3B—C18B—N2B—C17B | −6 (3) |
C85B—S16B—C79—C80 | −1.7 (9) | C12B—C17B—N2B—C18B | 168 (3) |
C79—C80—C81—C82A | −0.6 (10) | C16B—C17B—N2B—C18B | 6 (4) |
C79—C80—C81—C85B | 0.0 (7) | C27B—S5B—C29B—N3B | 0.0 (18) |
C88—C87—C86—C82B | −2.7 (9) | C27B—S5B—C29B—C30B | 178.5 (12) |
C88—C87—C86—C85A | −0.6 (7) | C32—C31—C27B—C28B | −8 (3) |
C79—C78A—C83A—C82A | −12 (4) | C32—C31—C27B—S5B | −179.3 (7) |
C79—C78A—C83A—N8A | 173.8 (18) | C29B—S5B—C27B—C31 | 174.2 (15) |
C80—C81—C82A—C83A | 0.7 (16) | C29B—S5B—C27B—C28B | 2.5 (15) |
C80—C81—C82A—S15A | −179.4 (6) | C33—C23B—C28B—C27B | −1 (7) |
C78A—C83A—C82A—C81 | 7 (3) | C33—C23B—C28B—N3B | −178 (4) |
N8A—C83A—C82A—C81 | −178.8 (8) | C31—C27B—C28B—C23B | 5 (4) |
C78A—C83A—C82A—S15A | −173 (2) | S5B—C27B—C28B—C23B | 178 (3) |
N8A—C83A—C82A—S15A | 1.3 (15) | C31—C27B—C28B—N3B | −177.5 (17) |
C70—C69—C68—C67A | 1.8 (18) | S5B—C27B—C28B—N3B | −4 (3) |
C70—C69—C68—S14B | −1.7 (8) | C30B—C29B—N3B—C28B | 179.4 (16) |
C74B—S14B—C68—C69 | 0.9 (7) | S5B—C29B—N3B—C28B | −2 (3) |
C76—C75—C71B—C72B | −1.9 (13) | C23B—C28B—N3B—C29B | −179 (4) |
C76—C75—C71B—S13B | 179.0 (5) | C27B—C28B—N3B—C29B | 4 (3) |
C69—C70—C71A—C72A | 4.8 (15) | N3B—C29B—C30B—C26 | 174 (2) |
C69—C70—C71A—S13A | −179.6 (5) | S5B—C29B—C30B—C26 | −4 (2) |
C67A—C72A—C71A—C70 | −7 (2) | N3B—C29B—C30B—S6B | −4 (3) |
N7A—C72A—C71A—C70 | 178.9 (10) | S5B—C29B—C30B—S6B | 177.7 (9) |
C67A—C72A—C71A—S13A | 176.8 (17) | C25—C26—C30B—C29B | −179.0 (17) |
N7A—C72A—C71A—S13A | 2.4 (14) | C25—C26—C30B—S6B | −1.0 (11) |
C77—C67B—C72B—C71B | 5 (3) | C24—S6B—C30B—C29B | 178.9 (12) |
C77—C67B—C72B—N7B | −179.2 (16) | C24—S6B—C30B—C26 | 0.5 (12) |
C75—C71B—C72B—C67B | −0.9 (19) | N3A—C28A—C23A—C24 | −179.1 (8) |
S13B—C71B—C72B—C67B | 178.4 (14) | C27A—C28A—C23A—C24 | −1.4 (15) |
C75—C71B—C72B—N7B | −177.5 (9) | C25—C24—C23A—C28A | 1.4 (14) |
C11H7NS2 | F(000) = 1792 |
Mr = 217.30 | Dx = 1.426 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54178 Å |
a = 13.0549 (6) Å | Cell parameters from 9752 reflections |
b = 15.6867 (8) Å | θ = 2.8–66.2° |
c = 20.0965 (10) Å | µ = 4.39 mm−1 |
β = 100.315 (2)° | T = 296 K |
V = 4049.0 (3) Å3 | Prism, colourless |
Z = 16 | 0.20 × 0.10 × 0.08 mm |
Bruker APEXII CCD diffractometer | 5404 reflections with I > 2σ(I) |
CCD scans | Rint = 0.038 |
Absorption correction: multi-scan (Blessing, 1995) | θmax = 66.5°, θmin = 3.6° |
Tmin = 0.474, Tmax = 0.704 | h = −12→15 |
30248 measured reflections | k = −18→17 |
6807 independent reflections | l = −23→23 |
Refinement on F2 | 1617 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.127 | H-atom parameters constrained |
wR(F2) = 0.347 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.53 | (Δ/σ)max = 0.008 |
6807 reflections | Δρmax = 1.02 e Å−3 |
745 parameters | Δρmin = −0.76 e Å−3 |
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. Refined as a 2-component inversion twin. All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
N4B | 0.5211 (9) | 0.4502 (6) | 0.7115 (6) | 0.020 (2) | 0.451 (2) |
N4A | 0.5125 (8) | 0.4106 (6) | 0.7091 (5) | 0.0240 (18) | 0.549 (2) |
S1A | 0.2733 (2) | 0.57679 (12) | 0.49450 (10) | 0.0281 (5) | 0.884 (2) |
S2A | 0.19743 (19) | 0.37657 (11) | 0.34298 (10) | 0.0462 (6) | 0.884 (2) |
C10 | 0.2069 (5) | 0.2923 (4) | 0.4509 (4) | 0.0594 (18) | |
H10 | 0.2049 | 0.2459 | 0.4794 | 0.071* | |
C9 | 0.2274 (4) | 0.3756 (3) | 0.4747 (3) | 0.0382 (12) | |
H9 | 0.2394 | 0.3923 | 0.5198 | 0.046* | |
C5A | 0.2812 (5) | 0.6690 (3) | 0.4505 (3) | 0.0283 (12) | 0.884 (2) |
C4 | 0.3048 (4) | 0.7509 (3) | 0.4715 (3) | 0.0352 (11) | |
H4 | 0.3208 | 0.7617 | 0.5177 | 0.042* | |
C3 | 0.3060 (4) | 0.8181 (4) | 0.4276 (3) | 0.0457 (14) | |
H3 | 0.3208 | 0.8732 | 0.4436 | 0.055* | |
C6A | 0.2623 (4) | 0.6528 (3) | 0.3807 (3) | 0.0240 (10) | 0.884 (2) |
S2B | 0.260 (2) | 0.7204 (10) | 0.3369 (7) | 0.051 (6) | 0.116 (2) |
C2 | 0.2842 (4) | 0.8009 (4) | 0.3576 (3) | 0.0476 (14) | |
H2 | 0.2850 | 0.8460 | 0.3277 | 0.057* | |
S5A | 0.3865 (3) | −0.0718 (4) | 0.7113 (3) | 0.0294 (9) | 0.536 (3) |
S6B | 0.1684 (6) | −0.0633 (8) | 0.5461 (5) | 0.052 (2) | 0.464 (3) |
C23A | 0.1530 (19) | −0.0711 (19) | 0.5404 (16) | 0.0290 (18) | 0.536 (3) |
H23A | 0.1474 | −0.0767 | 0.4939 | 0.035* | 0.536 (3) |
C25 | 0.0746 (5) | −0.0698 (3) | 0.6435 (3) | 0.0411 (13) | |
H25 | 0.0149 | −0.0707 | 0.6628 | 0.049* | |
N3A | 0.3643 (11) | −0.0609 (19) | 0.5808 (10) | 0.031 (3) | 0.536 (3) |
C26 | 0.1691 (5) | −0.0718 (3) | 0.6810 (3) | 0.0439 (13) | |
H26 | 0.1693 | −0.0752 | 0.7272 | 0.053* | |
C24 | 0.0694 (6) | −0.0661 (4) | 0.5744 (3) | 0.0538 (15) | |
H24 | 0.0037 | −0.0596 | 0.5480 | 0.065* | |
C28A | 0.2637 (9) | −0.0658 (6) | 0.5949 (5) | 0.0290 (18) | 0.536 (3) |
C27A | 0.2610 (7) | −0.0701 (4) | 0.6655 (5) | 0.0263 (17) | 0.536 (3) |
S5B | 0.4279 (6) | −0.0661 (5) | 0.7092 (3) | 0.0514 (16) | 0.464 (3) |
C29A | 0.4338 (8) | −0.0661 (5) | 0.6351 (4) | 0.0250 (13) | 0.536 (3) |
C29B | 0.3452 (12) | −0.0688 (6) | 0.6303 (6) | 0.0367 (17) | 0.464 (3) |
N3B | 0.3921 (15) | −0.071 (2) | 0.5773 (11) | 0.035 (3) | 0.464 (3) |
C31 | 0.6301 (5) | −0.0582 (3) | 0.6966 (3) | 0.0497 (15) | |
H31 | 0.6261 | −0.0563 | 0.7423 | 0.060* | |
C30B | 0.2397 (13) | −0.0679 (7) | 0.6214 (8) | 0.0367 (17) | 0.464 (3) |
C30A | 0.5420 (9) | −0.0632 (5) | 0.6351 (7) | 0.0250 (13) | 0.536 (3) |
C37 | 0.4459 (4) | 0.2469 (3) | 0.5952 (3) | 0.0453 (14) | |
H37 | 0.4339 | 0.2419 | 0.5483 | 0.054* | |
C43 | 0.5296 (5) | 0.6987 (3) | 0.6442 (3) | 0.0469 (15) | |
H43 | 0.5306 | 0.7511 | 0.6228 | 0.056* | |
C36 | 0.4402 (5) | 0.1696 (3) | 0.6309 (4) | 0.0510 (15) | |
H36 | 0.4229 | 0.1184 | 0.6082 | 0.061* | |
C33 | 0.7016 (7) | −0.0620 (4) | 0.5975 (5) | 0.076 (2) | |
H33 | 0.7571 | −0.0623 | 0.5742 | 0.091* | |
S8A | 0.5410 (7) | 0.5984 (3) | 0.7455 (2) | 0.0417 (12) | 0.549 (2) |
C34B | 0.548 (4) | 0.6071 (10) | 0.7321 (10) | 0.042 (6) | 0.451 (2) |
H34B | 0.5694 | 0.5978 | 0.7782 | 0.050* | 0.451 (2) |
C42 | 0.5143 (4) | 0.6234 (4) | 0.6086 (3) | 0.0426 (13) | |
H42 | 0.5023 | 0.6162 | 0.5619 | 0.051* | |
C41A | 0.5217 (8) | 0.5514 (6) | 0.6650 (8) | 0.021 (2) | 0.549 (2) |
C38A | 0.4642 (7) | 0.3195 (5) | 0.6168 (5) | 0.0262 (17) | 0.549 (2) |
C40A | 0.5052 (6) | 0.4625 (6) | 0.6576 (4) | 0.0212 (16) | 0.549 (2) |
C38B | 0.5097 (8) | 0.5527 (7) | 0.6242 (6) | 0.0177 (19) | 0.451 (2) |
C40B | 0.4957 (6) | 0.4034 (7) | 0.6583 (6) | 0.0173 (17) | 0.451 (2) |
C39B | 0.5274 (11) | 0.5351 (8) | 0.6951 (6) | 0.018 (2) | 0.451 (2) |
C39A | 0.4869 (12) | 0.3263 (7) | 0.6855 (6) | 0.024 (2) | 0.549 (2) |
C41B | 0.4789 (15) | 0.3120 (9) | 0.6589 (9) | 0.026 (3) | 0.451 (2) |
C35 | 0.4609 (5) | 0.1730 (3) | 0.6994 (4) | 0.0503 (15) | |
H35 | 0.4595 | 0.1259 | 0.7274 | 0.060* | |
C44 | 0.5433 (5) | 0.6916 (4) | 0.7136 (4) | 0.0522 (16) | |
H44 | 0.5536 | 0.7397 | 0.7410 | 0.063* | |
S7B | 0.4810 (2) | 0.4572 (2) | 0.58118 (15) | 0.0216 (7) | 0.451 (2) |
S7A | 0.4709 (2) | 0.4170 (2) | 0.57857 (13) | 0.0256 (6) | 0.549 (2) |
S8B | 0.4898 (12) | 0.2621 (4) | 0.7377 (3) | 0.0376 (13) | 0.451 (2) |
C32 | 0.7181 (6) | −0.0574 (4) | 0.6658 (4) | 0.0645 (19) | |
H32 | 0.7849 | −0.0538 | 0.6911 | 0.077* | |
C27B | 0.5393 (12) | −0.0638 (6) | 0.6703 (7) | 0.039 (2) | 0.464 (3) |
S6A | 0.5906 (3) | −0.0668 (4) | 0.5600 (2) | 0.0423 (10) | 0.536 (3) |
C34A | 0.484 (3) | 0.2543 (10) | 0.7224 (9) | 0.037 (4) | 0.549 (2) |
H34A | 0.4999 | 0.2608 | 0.7691 | 0.045* | 0.549 (2) |
C28B | 0.5051 (11) | −0.0671 (6) | 0.6011 (6) | 0.036 (2) | 0.464 (3) |
C23B | 0.5957 (13) | −0.069 (2) | 0.5756 (12) | 0.063 (5) | 0.464 (3) |
H23B | 0.5813 | −0.0785 | 0.5292 | 0.075* | 0.464 (3) |
C11 | 0.1904 (5) | 0.2853 (4) | 0.3825 (4) | 0.0637 (18) | |
H11 | 0.1764 | 0.2337 | 0.3600 | 0.076* | |
C8A | 0.2267 (4) | 0.4306 (3) | 0.4179 (3) | 0.0250 (12) | 0.884 (2) |
C7A | 0.2456 (3) | 0.5211 (3) | 0.4182 (2) | 0.0225 (10) | 0.884 (2) |
N1A | 0.2423 (4) | 0.5672 (3) | 0.3640 (2) | 0.0249 (10) | 0.884 (2) |
S1B | 0.2660 (12) | 0.5404 (9) | 0.4926 (7) | 0.025 (3) | 0.116 (2) |
C7B | 0.2598 (17) | 0.5881 (13) | 0.4196 (10) | 0.0225 (10) | 0.116 (2) |
C1B | 0.206 (4) | 0.3636 (16) | 0.3520 (16) | 0.046 (8) | 0.116 (2) |
H1B | 0.2024 | 0.3610 | 0.3054 | 0.055* | 0.116 (2) |
N1B | 0.238 (3) | 0.5335 (17) | 0.3603 (16) | 0.0249 (10) | 0.116 (2) |
C6B | 0.226 (2) | 0.4455 (17) | 0.3801 (15) | 0.031 (5) | 0.116 (2) |
C8B | 0.277 (3) | 0.6865 (10) | 0.4215 (8) | 0.033 (6) | 0.116 (2) |
C5B | 0.240 (2) | 0.4439 (15) | 0.4506 (15) | 0.023 (5) | 0.116 (2) |
C1A | 0.2614 (10) | 0.7192 (6) | 0.3311 (5) | 0.041 (3) | 0.884 (2) |
H1A | 0.2467 | 0.7086 | 0.2848 | 0.049* | 0.884 (2) |
C19A | 0.3559 (6) | 0.0550 (4) | −0.1323 (3) | 0.0211 (8) | 0.785 (2) |
C16A | 0.4566 (5) | −0.1748 (4) | −0.0985 (4) | 0.0264 (14) | 0.785 (2) |
C17A | 0.3564 (5) | −0.1742 (3) | −0.1354 (3) | 0.0177 (12) | 0.785 (2) |
C20A | 0.4193 (5) | 0.1244 (4) | −0.1065 (3) | 0.0211 (8) | 0.785 (2) |
H20A | 0.4876 | 0.1206 | −0.0834 | 0.025* | 0.785 (2) |
C18A | 0.3770 (5) | −0.0345 (4) | −0.1253 (3) | 0.0211 (8) | 0.785 (2) |
S3A | 0.49662 (14) | −0.07094 (15) | −0.08184 (12) | 0.0394 (6) | 0.785 (2) |
S4A | 0.23906 (19) | 0.08893 (13) | −0.17777 (14) | 0.0382 (6) | 0.785 (2) |
N2A | 0.3120 (5) | −0.0943 (3) | −0.1501 (3) | 0.0209 (12) | 0.785 (2) |
C12A | 0.311 (2) | −0.2497 (10) | −0.1563 (17) | 0.049 (6) | 0.785 (2) |
H12A | 0.2451 | −0.2493 | −0.1837 | 0.058* | 0.785 (2) |
S4B | 0.297 (2) | −0.2500 (11) | −0.1556 (16) | 0.046 (3) | 0.215 (2) |
C20B | 0.424 (2) | 0.1377 (14) | −0.0881 (11) | 0.0254 (19) | 0.215 (2) |
H20B | 0.4766 | 0.1502 | −0.0516 | 0.030* | 0.215 (2) |
C16B | 0.4072 (18) | 0.0591 (13) | −0.1097 (10) | 0.0254 (19) | 0.215 (2) |
S3B | 0.4862 (5) | −0.0280 (6) | −0.0841 (4) | 0.0385 (18) | 0.215 (2) |
C18B | 0.3879 (19) | −0.0932 (15) | −0.1229 (10) | 0.0254 (19) | 0.215 (2) |
N2B | 0.3066 (19) | −0.0572 (14) | −0.1549 (13) | 0.023 (4) | 0.215 (2) |
C17B | 0.3157 (17) | 0.0340 (13) | −0.1475 (10) | 0.0254 (19) | 0.215 (2) |
C19B | 0.408 (3) | −0.1825 (16) | −0.1173 (15) | 0.025 (4) | 0.215 (2) |
C12B | 0.254 (3) | 0.1027 (11) | −0.166 (2) | 0.0254 (19) | 0.215 (2) |
H12B | 0.1884 | 0.0878 | −0.1896 | 0.030* | 0.215 (2) |
C13 | 0.3590 (5) | −0.3284 (3) | −0.1376 (3) | 0.0492 (15) | |
H13 | 0.3256 | −0.3800 | −0.1497 | 0.059* | |
C14 | 0.4588 (5) | −0.3251 (3) | −0.1005 (3) | 0.0493 (15) | |
H14 | 0.4947 | −0.3753 | −0.0875 | 0.059* | |
C15 | 0.5057 (4) | −0.2469 (3) | −0.0825 (3) | 0.0451 (14) | |
H15 | 0.5735 | −0.2457 | −0.0585 | 0.054* | |
C21 | 0.3608 (5) | 0.2023 (3) | −0.1216 (3) | 0.0490 (15) | |
H21 | 0.3856 | 0.2560 | −0.1070 | 0.059* | |
C22 | 0.2669 (5) | 0.1882 (4) | −0.1591 (3) | 0.0530 (15) | |
H22 | 0.2206 | 0.2322 | −0.1736 | 0.064* |
U11 | U22 | U33 | U12 | U13 | U23 | |
N4B | 0.021 (5) | 0.019 (4) | 0.021 (5) | −0.003 (5) | 0.006 (3) | 0.003 (4) |
N4A | 0.028 (4) | 0.022 (4) | 0.022 (4) | 0.000 (4) | 0.003 (3) | 0.002 (4) |
S1A | 0.0305 (10) | 0.0382 (11) | 0.0152 (7) | −0.0001 (10) | 0.0034 (6) | −0.0020 (8) |
S2A | 0.0589 (12) | 0.0401 (9) | 0.0350 (10) | 0.0006 (8) | −0.0041 (9) | −0.0097 (7) |
C10 | 0.065 (4) | 0.037 (3) | 0.070 (4) | −0.005 (3) | −0.004 (4) | 0.014 (3) |
C9 | 0.033 (3) | 0.044 (3) | 0.037 (3) | −0.005 (2) | 0.004 (2) | 0.002 (2) |
C5A | 0.027 (3) | 0.034 (3) | 0.023 (3) | 0.013 (2) | 0.002 (2) | 0.001 (2) |
C4 | 0.032 (3) | 0.037 (3) | 0.035 (3) | 0.005 (2) | 0.002 (2) | −0.006 (2) |
C3 | 0.044 (3) | 0.036 (3) | 0.057 (4) | 0.006 (2) | 0.010 (3) | −0.006 (2) |
C6A | 0.013 (2) | 0.031 (2) | 0.026 (3) | 0.010 (2) | −0.0008 (19) | 0.004 (2) |
S2B | 0.058 (15) | 0.048 (8) | 0.042 (7) | 0.003 (13) | −0.001 (11) | 0.000 (6) |
C2 | 0.048 (3) | 0.041 (3) | 0.053 (3) | 0.012 (3) | 0.007 (3) | 0.011 (3) |
S5A | 0.0426 (19) | 0.0365 (16) | 0.0097 (13) | −0.0057 (17) | 0.0064 (14) | −0.0005 (10) |
S6B | 0.073 (4) | 0.061 (4) | 0.026 (3) | 0.011 (3) | 0.017 (3) | 0.012 (3) |
C23A | 0.056 (4) | 0.017 (3) | 0.015 (4) | 0.010 (3) | 0.007 (3) | −0.001 (3) |
C25 | 0.070 (4) | 0.025 (3) | 0.035 (3) | 0.005 (2) | 0.024 (3) | 0.003 (2) |
N3A | 0.054 (5) | 0.026 (8) | 0.015 (5) | 0.005 (6) | 0.008 (4) | 0.000 (4) |
C26 | 0.065 (4) | 0.020 (2) | 0.046 (3) | −0.002 (2) | 0.012 (3) | −0.002 (2) |
C24 | 0.080 (4) | 0.037 (3) | 0.044 (3) | 0.015 (3) | 0.011 (3) | 0.010 (2) |
C28A | 0.056 (4) | 0.017 (3) | 0.015 (4) | 0.010 (3) | 0.007 (3) | −0.001 (3) |
C27A | 0.056 (4) | 0.007 (3) | 0.014 (4) | −0.004 (3) | −0.001 (3) | −0.001 (3) |
S5B | 0.110 (5) | 0.034 (2) | 0.0095 (16) | 0.010 (4) | 0.009 (3) | −0.0010 (13) |
C29A | 0.055 (3) | 0.008 (3) | 0.010 (3) | −0.003 (3) | 0.001 (3) | 0.001 (2) |
C29B | 0.082 (4) | 0.015 (3) | 0.015 (4) | 0.001 (4) | 0.013 (3) | −0.004 (3) |
N3B | 0.079 (7) | 0.017 (7) | 0.007 (5) | 0.004 (10) | 0.001 (6) | −0.002 (4) |
C31 | 0.069 (4) | 0.029 (3) | 0.042 (3) | −0.005 (3) | −0.016 (3) | −0.001 (2) |
C30B | 0.082 (4) | 0.015 (3) | 0.015 (4) | 0.001 (4) | 0.013 (3) | −0.004 (3) |
C30A | 0.055 (3) | 0.008 (3) | 0.010 (3) | −0.003 (3) | 0.001 (3) | 0.001 (2) |
C37 | 0.044 (3) | 0.028 (3) | 0.064 (4) | 0.012 (2) | 0.009 (3) | 0.008 (2) |
C43 | 0.052 (3) | 0.018 (2) | 0.067 (4) | −0.002 (2) | 0.000 (3) | 0.011 (2) |
C36 | 0.062 (4) | 0.022 (3) | 0.067 (4) | 0.006 (2) | 0.007 (3) | −0.009 (2) |
C33 | 0.086 (4) | 0.053 (4) | 0.095 (5) | 0.009 (4) | 0.032 (4) | 0.022 (4) |
S8A | 0.055 (2) | 0.0330 (16) | 0.033 (2) | −0.0031 (17) | −0.001 (2) | −0.0109 (13) |
C34B | 0.071 (12) | 0.035 (6) | 0.017 (7) | −0.020 (8) | 0.004 (9) | −0.008 (5) |
C42 | 0.033 (3) | 0.041 (3) | 0.053 (3) | −0.014 (2) | 0.004 (3) | −0.014 (2) |
C41A | 0.015 (5) | 0.017 (4) | 0.034 (6) | −0.003 (3) | 0.009 (7) | −0.006 (4) |
C38A | 0.021 (4) | 0.028 (4) | 0.030 (5) | 0.010 (3) | 0.006 (4) | −0.001 (3) |
C40A | 0.016 (4) | 0.021 (4) | 0.026 (4) | 0.000 (3) | 0.003 (3) | −0.002 (3) |
C38B | 0.012 (4) | 0.031 (4) | 0.011 (5) | 0.003 (4) | 0.003 (4) | −0.002 (4) |
C40B | 0.005 (4) | 0.021 (4) | 0.027 (5) | 0.004 (3) | 0.004 (3) | 0.004 (3) |
C39B | 0.013 (5) | 0.028 (4) | 0.012 (5) | −0.012 (4) | 0.000 (5) | −0.009 (4) |
C39A | 0.012 (4) | 0.026 (4) | 0.035 (6) | 0.008 (4) | 0.005 (6) | 0.015 (4) |
C41B | 0.023 (7) | 0.019 (4) | 0.039 (7) | 0.002 (4) | 0.012 (9) | 0.008 (5) |
C35 | 0.054 (4) | 0.027 (3) | 0.071 (4) | 0.010 (2) | 0.017 (3) | 0.019 (3) |
C44 | 0.054 (4) | 0.033 (3) | 0.067 (4) | −0.007 (3) | 0.003 (3) | −0.024 (3) |
S7B | 0.0273 (15) | 0.0196 (16) | 0.0162 (13) | −0.0002 (14) | −0.0008 (10) | −0.0015 (13) |
S7A | 0.0325 (13) | 0.0251 (15) | 0.0175 (12) | 0.0003 (13) | −0.0001 (9) | −0.0003 (12) |
S8B | 0.055 (3) | 0.0260 (19) | 0.031 (2) | 0.0007 (18) | 0.004 (3) | 0.0111 (15) |
C32 | 0.055 (4) | 0.037 (3) | 0.091 (5) | −0.001 (3) | −0.016 (4) | 0.012 (3) |
C27B | 0.077 (5) | 0.020 (5) | 0.012 (5) | 0.005 (5) | −0.014 (4) | 0.000 (4) |
S6A | 0.0561 (18) | 0.050 (2) | 0.0226 (19) | 0.0052 (15) | 0.0124 (13) | 0.0126 (15) |
C34A | 0.042 (8) | 0.034 (6) | 0.032 (8) | 0.005 (6) | −0.003 (10) | 0.011 (5) |
C28B | 0.082 (6) | 0.016 (5) | 0.007 (5) | −0.003 (5) | −0.001 (4) | −0.001 (4) |
C23B | 0.090 (7) | 0.066 (12) | 0.031 (9) | −0.007 (10) | 0.006 (6) | 0.024 (10) |
C11 | 0.066 (4) | 0.040 (3) | 0.078 (4) | 0.001 (3) | −0.005 (4) | −0.019 (3) |
C8A | 0.013 (3) | 0.035 (3) | 0.026 (3) | 0.002 (2) | −0.001 (2) | −0.003 (2) |
C7A | 0.010 (2) | 0.037 (2) | 0.020 (2) | 0.006 (2) | 0.0015 (17) | −0.0007 (18) |
N1A | 0.021 (2) | 0.035 (2) | 0.018 (2) | 0.006 (2) | 0.0007 (16) | −0.0025 (19) |
S1B | 0.013 (5) | 0.046 (7) | 0.012 (4) | −0.001 (7) | −0.006 (4) | 0.001 (5) |
C7B | 0.010 (2) | 0.037 (2) | 0.020 (2) | 0.006 (2) | 0.0015 (17) | −0.0007 (18) |
C1B | 0.06 (2) | 0.050 (9) | 0.034 (11) | −0.002 (18) | 0.014 (18) | −0.021 (8) |
N1B | 0.021 (2) | 0.035 (2) | 0.018 (2) | 0.006 (2) | 0.0007 (16) | −0.0025 (19) |
C6B | 0.022 (13) | 0.043 (7) | 0.024 (8) | −0.012 (12) | −0.005 (12) | −0.006 (7) |
C8B | 0.027 (14) | 0.029 (6) | 0.041 (10) | 0.021 (12) | −0.002 (14) | 0.001 (6) |
C5B | 0.006 (13) | 0.038 (7) | 0.022 (9) | −0.003 (12) | 0.000 (13) | −0.001 (7) |
C1A | 0.044 (7) | 0.046 (5) | 0.034 (4) | 0.008 (6) | 0.008 (5) | 0.006 (3) |
C19A | 0.0260 (17) | 0.0213 (18) | 0.0179 (18) | −0.0062 (14) | 0.0091 (15) | −0.0032 (13) |
C16A | 0.013 (3) | 0.034 (3) | 0.030 (4) | −0.003 (2) | −0.004 (3) | 0.000 (3) |
C17A | 0.019 (3) | 0.016 (2) | 0.020 (3) | −0.006 (2) | 0.006 (2) | −0.005 (2) |
C20A | 0.0260 (17) | 0.0213 (18) | 0.0179 (18) | −0.0062 (14) | 0.0091 (15) | −0.0032 (13) |
C18A | 0.0260 (17) | 0.0213 (18) | 0.0179 (18) | −0.0062 (14) | 0.0091 (15) | −0.0032 (13) |
S3A | 0.0155 (9) | 0.0300 (11) | 0.0648 (13) | −0.0053 (8) | −0.0144 (8) | −0.0021 (11) |
S4A | 0.0343 (12) | 0.0338 (10) | 0.0426 (16) | 0.0086 (8) | −0.0032 (9) | −0.0019 (8) |
N2A | 0.016 (3) | 0.018 (2) | 0.027 (3) | −0.005 (2) | −0.001 (2) | 0.003 (3) |
C12A | 0.041 (9) | 0.031 (5) | 0.068 (11) | −0.010 (5) | −0.008 (7) | −0.017 (7) |
S4B | 0.044 (6) | 0.034 (5) | 0.057 (8) | −0.013 (4) | 0.001 (5) | −0.005 (6) |
C20B | 0.036 (4) | 0.029 (3) | 0.011 (4) | −0.003 (3) | 0.005 (4) | −0.002 (3) |
C16B | 0.036 (4) | 0.029 (3) | 0.011 (4) | −0.003 (3) | 0.005 (4) | −0.002 (3) |
S3B | 0.018 (3) | 0.034 (4) | 0.057 (4) | −0.001 (3) | −0.009 (3) | −0.002 (4) |
C18B | 0.036 (4) | 0.029 (3) | 0.011 (4) | −0.003 (3) | 0.005 (4) | −0.002 (3) |
N2B | 0.019 (7) | 0.027 (6) | 0.026 (9) | −0.005 (7) | 0.007 (6) | −0.003 (9) |
C17B | 0.036 (4) | 0.029 (3) | 0.011 (4) | −0.003 (3) | 0.005 (4) | −0.002 (3) |
C19B | 0.025 (11) | 0.022 (5) | 0.028 (12) | −0.004 (6) | 0.004 (10) | 0.003 (7) |
C12B | 0.036 (4) | 0.029 (3) | 0.011 (4) | −0.003 (3) | 0.005 (4) | −0.002 (3) |
C13 | 0.066 (4) | 0.026 (3) | 0.055 (4) | −0.012 (2) | 0.009 (3) | −0.007 (2) |
C14 | 0.064 (4) | 0.029 (3) | 0.055 (4) | 0.016 (3) | 0.011 (3) | 0.001 (2) |
C15 | 0.034 (3) | 0.037 (3) | 0.060 (4) | 0.001 (2) | −0.005 (3) | 0.001 (3) |
C21 | 0.073 (4) | 0.018 (2) | 0.058 (4) | −0.011 (2) | 0.017 (3) | 0.003 (2) |
C22 | 0.072 (4) | 0.040 (3) | 0.048 (4) | 0.025 (3) | 0.013 (3) | 0.011 (3) |
N4B—C40B | 1.291 (16) | C42—C38B | 1.157 (12) |
N4B—C39B | 1.379 (16) | C42—C41A | 1.590 (14) |
N4A—C40A | 1.305 (13) | C42—H42 | 0.9300 |
N4A—C39A | 1.424 (15) | C41A—C40A | 1.416 (12) |
S1A—C5A | 1.708 (6) | C38A—C39A | 1.365 (14) |
S1A—C7A | 1.746 (5) | C38A—S7A | 1.722 (10) |
S2A—C11 | 1.648 (8) | C40A—S7A | 1.726 (9) |
S2A—C8A | 1.711 (6) | C38B—C39B | 1.428 (14) |
C10—C11 | 1.357 (10) | C38B—S7B | 1.737 (11) |
C10—C9 | 1.400 (8) | C40B—C41B | 1.452 (17) |
C10—H10 | 0.9300 | C40B—S7B | 1.745 (11) |
C9—C5B | 1.20 (3) | C39A—C34A | 1.355 (16) |
C9—C8A | 1.429 (8) | C41B—S8B | 1.749 (19) |
C9—H9 | 0.9300 | C35—C34A | 1.372 (15) |
C5A—C4 | 1.370 (7) | C35—S8B | 1.608 (8) |
C5A—C6A | 1.404 (7) | C35—H35 | 0.9300 |
C4—C3 | 1.376 (8) | C44—H44 | 0.9300 |
C4—C8B | 1.427 (9) | C32—H32 | 0.9300 |
C4—H4 | 0.9300 | C27B—C28B | 1.384 (12) |
C3—C2 | 1.410 (9) | C34A—H34A | 0.9300 |
C3—H3 | 0.9300 | C28B—C23B | 1.370 (17) |
C6A—N1A | 1.397 (7) | C23B—H23B | 0.9300 |
C6A—C1A | 1.442 (10) | C11—C1B | 1.404 (19) |
S2B—C2 | 1.349 (15) | C11—H11 | 0.9300 |
S2B—C8B | 1.757 (10) | C8A—C7A | 1.441 (8) |
C2—C1A | 1.399 (10) | C7A—N1A | 1.300 (7) |
C2—H2 | 0.9300 | S1B—C7B | 1.637 (17) |
S5A—C27A | 1.731 (10) | S1B—C5B | 1.736 (18) |
S5A—C29A | 1.752 (10) | C7B—N1B | 1.453 (19) |
S6B—C24 | 1.503 (12) | C7B—C8B | 1.559 (16) |
S6B—C30B | 1.631 (17) | C1B—C6B | 1.408 (19) |
C23A—C24 | 1.389 (19) | C1B—H1B | 0.9300 |
C23A—C28A | 1.65 (3) | N1B—C6B | 1.45 (2) |
C23A—H23A | 0.9300 | C6B—C5B | 1.397 (19) |
C25—C26 | 1.326 (9) | C1A—H1A | 0.9300 |
C25—C24 | 1.380 (9) | C19A—C20A | 1.409 (9) |
C25—H25 | 0.9300 | C19A—C18A | 1.433 (8) |
N3A—C29A | 1.29 (2) | C19A—S4A | 1.717 (7) |
N3A—C28A | 1.395 (18) | C16A—C15 | 1.311 (8) |
C26—C27A | 1.292 (11) | C16A—C17A | 1.385 (8) |
C26—C30B | 1.637 (16) | C16A—S3A | 1.725 (7) |
C26—H26 | 0.9300 | C17A—C12A | 1.359 (17) |
C24—H24 | 0.9300 | C17A—N2A | 1.390 (8) |
C28A—C27A | 1.427 (13) | C20A—C21 | 1.444 (9) |
S5B—C29B | 1.751 (14) | C20A—H20A | 0.9300 |
S5B—C27B | 1.770 (18) | C18A—N2A | 1.302 (8) |
C29A—C30A | 1.414 (15) | C18A—S3A | 1.743 (6) |
C29B—N3B | 1.32 (2) | S4A—C22 | 1.628 (7) |
C29B—C30B | 1.36 (2) | C12A—C13 | 1.408 (17) |
N3B—C28B | 1.47 (2) | C12A—H12A | 0.9300 |
C31—C27B | 1.212 (15) | S4B—C13 | 1.48 (2) |
C31—C32 | 1.400 (10) | S4B—C19B | 1.85 (4) |
C31—C30A | 1.532 (14) | C20B—C16B | 1.313 (17) |
C31—H31 | 0.9300 | C20B—C21 | 1.40 (3) |
C30A—S6A | 1.741 (13) | C20B—H20B | 0.9300 |
C37—C38A | 1.226 (9) | C16B—C17B | 1.355 (17) |
C37—C36 | 1.420 (8) | C16B—S3B | 1.73 (2) |
C37—C41B | 1.633 (17) | S3B—C18B | 1.72 (2) |
C37—H37 | 0.9300 | C18B—N2B | 1.27 (3) |
C43—C44 | 1.377 (9) | C18B—C19B | 1.42 (3) |
C43—C42 | 1.377 (8) | N2B—C17B | 1.44 (3) |
C43—H43 | 0.9300 | C17B—C12B | 1.357 (19) |
C36—C35 | 1.354 (9) | C19B—C15 | 1.68 (3) |
C36—H36 | 0.9300 | C12B—C22 | 1.356 (17) |
C33—C32 | 1.353 (12) | C12B—H12B | 0.9300 |
C33—C23B | 1.377 (16) | C13—C14 | 1.382 (9) |
C33—S6A | 1.511 (11) | C13—H13 | 0.9300 |
C33—H33 | 0.9300 | C14—C15 | 1.389 (8) |
S8A—C44 | 1.600 (8) | C14—H14 | 0.9300 |
S8A—C41A | 1.755 (15) | C15—H15 | 0.9300 |
C34B—C39B | 1.352 (17) | C21—C22 | 1.337 (9) |
C34B—C44 | 1.376 (16) | C21—H21 | 0.9300 |
C34B—H34B | 0.9300 | C22—H22 | 0.9300 |
C40B—N4B—C39B | 111.6 (10) | C36—C35—H35 | 124.1 |
C40A—N4A—C39A | 109.6 (9) | C34A—C35—H35 | 124.1 |
C5A—S1A—C7A | 89.5 (3) | C34B—C44—C43 | 110.0 (10) |
C11—S2A—C8A | 91.7 (3) | C43—C44—S8A | 118.1 (5) |
C11—C10—C9 | 114.1 (6) | C43—C44—H44 | 121.0 |
C11—C10—H10 | 123.0 | S8A—C44—H44 | 121.0 |
C9—C10—H10 | 123.0 | C38B—S7B—C40B | 89.7 (5) |
C5B—C9—C10 | 136.7 (13) | C38A—S7A—C40A | 89.0 (4) |
C10—C9—C8A | 108.5 (5) | C35—S8B—C41B | 88.9 (6) |
C10—C9—H9 | 125.7 | C33—C32—C31 | 117.0 (7) |
C8A—C9—H9 | 125.7 | C33—C32—H32 | 121.5 |
C4—C5A—C6A | 117.9 (5) | C31—C32—H32 | 121.5 |
C4—C5A—S1A | 131.8 (4) | C31—C27B—C28B | 123.7 (15) |
C6A—C5A—S1A | 110.3 (4) | C31—C27B—S5B | 128.7 (11) |
C5A—C4—C3 | 123.3 (5) | C28B—C27B—S5B | 107.5 (11) |
C3—C4—C8B | 97.0 (9) | C33—S6A—C30A | 91.8 (6) |
C5A—C4—H4 | 118.3 | C39A—C34A—C35 | 128.1 (14) |
C3—C4—H4 | 118.3 | C39A—C34A—H34A | 115.9 |
C4—C3—C2 | 117.9 (5) | C35—C34A—H34A | 115.9 |
C4—C3—H3 | 121.0 | C23B—C28B—C27B | 103.4 (16) |
C2—C3—H3 | 121.0 | C23B—C28B—N3B | 139.6 (15) |
N1A—C6A—C5A | 114.0 (5) | C27B—C28B—N3B | 116.9 (13) |
N1A—C6A—C1A | 123.4 (5) | C28B—C23B—C33 | 140 (2) |
C5A—C6A—C1A | 122.6 (6) | C28B—C23B—H23B | 110.1 |
C2—S2B—C8B | 90.2 (9) | C33—C23B—H23B | 110.1 |
S2B—C2—C3 | 118.8 (8) | C10—C11—C1B | 111.2 (15) |
C1A—C2—C3 | 123.2 (6) | C10—C11—S2A | 113.9 (5) |
C1A—C2—H2 | 118.4 | C10—C11—H11 | 123.1 |
C3—C2—H2 | 118.4 | S2A—C11—H11 | 123.1 |
C27A—S5A—C29A | 89.0 (5) | C9—C8A—C7A | 128.0 (5) |
C24—S6B—C30B | 91.9 (8) | C9—C8A—S2A | 111.8 (4) |
C24—C23A—C28A | 110 (2) | C7A—C8A—S2A | 120.1 (4) |
C24—C23A—H23A | 125.0 | N1A—C7A—C8A | 124.4 (5) |
C28A—C23A—H23A | 125.0 | N1A—C7A—S1A | 115.3 (4) |
C26—C25—C24 | 116.4 (6) | C8A—C7A—S1A | 120.3 (4) |
C26—C25—H25 | 121.8 | C7A—N1A—C6A | 110.9 (5) |
C24—C25—H25 | 121.8 | C7B—S1B—C5B | 89.3 (13) |
C29A—N3A—C28A | 111.7 (15) | N1B—C7B—C8B | 127.6 (15) |
C27A—C26—C25 | 132.3 (7) | N1B—C7B—S1B | 115.9 (18) |
C25—C26—C30B | 100.0 (7) | C8B—C7B—S1B | 116.5 (15) |
C27A—C26—H26 | 113.9 | C11—C1B—C6B | 131 (2) |
C25—C26—H26 | 113.9 | C11—C1B—H1B | 114.6 |
C25—C24—C23A | 126.2 (15) | C6B—C1B—H1B | 114.6 |
C25—C24—S6B | 119.5 (7) | C6B—N1B—C7B | 111 (3) |
C25—C24—H24 | 116.9 | C5B—C6B—C1B | 112 (2) |
C23A—C24—H24 | 116.9 | C5B—C6B—N1B | 107 (3) |
N3A—C28A—C27A | 113.3 (12) | C1B—C6B—N1B | 141 (2) |
N3A—C28A—C23A | 127.8 (14) | C4—C8B—C7B | 137.4 (14) |
C27A—C28A—C23A | 118.8 (12) | C4—C8B—S2B | 116.0 (10) |
C26—C27A—C28A | 115.5 (9) | C7B—C8B—S2B | 106.5 (9) |
C26—C27A—S5A | 134.7 (7) | C9—C5B—C6B | 115.0 (17) |
C28A—C27A—S5A | 109.9 (8) | C9—C5B—S1B | 128 (2) |
C29B—S5B—C27B | 91.3 (7) | C6B—C5B—S1B | 117 (2) |
N3A—C29A—C30A | 123.3 (11) | C2—C1A—C6A | 115.0 (7) |
N3A—C29A—S5A | 116.0 (10) | C2—C1A—H1A | 122.5 |
C30A—C29A—S5A | 120.6 (8) | C6A—C1A—H1A | 122.5 |
N3B—C29B—C30B | 120.0 (15) | C20A—C19A—C18A | 129.1 (7) |
N3B—C29B—S5B | 115.6 (14) | C20A—C19A—S4A | 111.3 (5) |
C30B—C29B—S5B | 124.5 (11) | C18A—C19A—S4A | 119.5 (5) |
C29B—N3B—C28B | 108.7 (17) | C15—C16A—C17A | 120.7 (6) |
C27B—C31—C32 | 128.6 (9) | C15—C16A—S3A | 130.5 (6) |
C32—C31—C30A | 101.6 (7) | C17A—C16A—S3A | 108.8 (4) |
C32—C31—H31 | 129.2 | C12A—C17A—C16A | 118.8 (10) |
C30A—C31—H31 | 129.2 | C12A—C17A—N2A | 125.2 (10) |
C29B—C30B—S6B | 121.3 (12) | C16A—C17A—N2A | 116.0 (5) |
C29B—C30B—C26 | 126.5 (12) | C19A—C20A—C21 | 108.8 (6) |
S6B—C30B—C26 | 112.2 (10) | C19A—C20A—H20A | 125.6 |
C29A—C30A—C31 | 127.4 (10) | C21—C20A—H20A | 125.6 |
C29A—C30A—S6A | 121.2 (10) | N2A—C18A—C19A | 124.6 (6) |
C31—C30A—S6A | 111.3 (7) | N2A—C18A—S3A | 114.8 (5) |
C38A—C37—C36 | 129.7 (8) | C19A—C18A—S3A | 120.6 (5) |
C36—C37—C41B | 99.6 (7) | C16A—S3A—C18A | 90.0 (3) |
C38A—C37—H37 | 115.2 | C22—S4A—C19A | 91.9 (3) |
C36—C37—H37 | 115.2 | C18A—N2A—C17A | 110.5 (5) |
C44—C43—C42 | 116.0 (5) | C17A—C12A—C13 | 122.1 (16) |
C44—C43—H43 | 122.0 | C17A—C12A—H12A | 119.0 |
C42—C43—H43 | 122.0 | C13—C12A—H12A | 119.0 |
C35—C36—C37 | 117.5 (5) | C13—S4B—C19B | 91.0 (16) |
C35—C36—H36 | 121.3 | C16B—C20B—C21 | 118.1 (19) |
C37—C36—H36 | 121.3 | C16B—C20B—H20B | 121.0 |
C32—C33—C23B | 107.2 (12) | C21—C20B—H20B | 121.0 |
C32—C33—S6A | 118.2 (7) | C20B—C16B—C17B | 123 (2) |
C32—C33—H33 | 120.9 | C20B—C16B—S3B | 126 (2) |
S6A—C33—H33 | 120.9 | C17B—C16B—S3B | 110.9 (15) |
C44—S8A—C41A | 91.3 (5) | C18B—S3B—C16B | 88.8 (10) |
C39B—C34B—C44 | 131.3 (17) | N2B—C18B—C19B | 127 (3) |
C39B—C34B—H34B | 114.3 | N2B—C18B—S3B | 117.0 (19) |
C44—C34B—H34B | 114.3 | C19B—C18B—S3B | 116 (2) |
C38B—C42—C43 | 133.6 (8) | C18B—N2B—C17B | 110 (2) |
C43—C42—C41A | 104.7 (6) | C16B—C17B—C12B | 110 (2) |
C43—C42—H42 | 127.7 | C16B—C17B—N2B | 113.2 (19) |
C41A—C42—H42 | 127.7 | C12B—C17B—N2B | 137 (2) |
C40A—C41A—C42 | 129.5 (11) | C18B—C19B—C15 | 138 (3) |
C40A—C41A—S8A | 120.2 (10) | C18B—C19B—S4B | 114 (2) |
C42—C41A—S8A | 109.9 (6) | C15—C19B—S4B | 108.1 (15) |
C37—C38A—C39A | 115.2 (9) | C22—C12B—C17B | 134 (2) |
C37—C38A—S7A | 133.6 (8) | C22—C12B—H12B | 112.8 |
C39A—C38A—S7A | 111.2 (7) | C17B—C12B—H12B | 112.8 |
N4A—C40A—C41A | 122.9 (10) | C14—C13—C12A | 116.5 (10) |
N4A—C40A—S7A | 116.2 (8) | C14—C13—S4B | 121.5 (9) |
C41A—C40A—S7A | 120.8 (9) | C14—C13—H13 | 121.8 |
C42—C38B—C39B | 116.7 (10) | C12A—C13—H13 | 121.8 |
C42—C38B—S7B | 135.1 (9) | C13—C14—C15 | 120.2 (5) |
C39B—C38B—S7B | 108.2 (8) | C13—C14—H14 | 119.9 |
N4B—C40B—C41B | 124.9 (12) | C15—C14—H14 | 119.9 |
N4B—C40B—S7B | 115.6 (9) | C16A—C15—C14 | 121.6 (6) |
C41B—C40B—S7B | 119.5 (10) | C14—C15—C19B | 99.0 (11) |
C34B—C39B—N4B | 133.6 (14) | C16A—C15—H15 | 119.2 |
C34B—C39B—C38B | 111.6 (13) | C14—C15—H15 | 119.2 |
N4B—C39B—C38B | 114.8 (9) | C22—C21—C20B | 123.6 (10) |
C34A—C39A—C38A | 117.7 (12) | C22—C21—C20A | 112.0 (5) |
C34A—C39A—N4A | 128.4 (12) | C22—C21—H21 | 124.0 |
C38A—C39A—N4A | 113.9 (9) | C20A—C21—H21 | 124.0 |
C40B—C41B—C37 | 129.0 (13) | C21—C22—C12B | 107.9 (13) |
C40B—C41B—S8B | 117.5 (12) | C21—C22—S4A | 115.6 (4) |
C37—C41B—S8B | 113.4 (8) | C21—C22—H22 | 122.2 |
C36—C35—C34A | 111.8 (9) | S4A—C22—H22 | 122.2 |
C36—C35—S8B | 120.5 (5) | ||
C11—C10—C9—C5B | −5 (2) | C32—C33—S6A—C30A | 0.0 (7) |
C11—C10—C9—C8A | −1.1 (8) | C29A—C30A—S6A—C33 | −179.5 (7) |
C7A—S1A—C5A—C4 | −177.7 (6) | C31—C30A—S6A—C33 | −0.5 (7) |
C7A—S1A—C5A—C6A | 0.2 (4) | C38A—C39A—C34A—C35 | 0 (5) |
C6A—C5A—C4—C3 | 3.1 (9) | N4A—C39A—C34A—C35 | −179 (3) |
S1A—C5A—C4—C3 | −179.2 (5) | C36—C35—C34A—C39A | 1 (5) |
C5A—C4—C3—C2 | −1.6 (8) | C31—C27B—C28B—C23B | 4 (2) |
C8B—C4—C3—C2 | −1.3 (16) | S5B—C27B—C28B—C23B | −177.2 (16) |
C4—C5A—C6A—N1A | 178.0 (5) | C31—C27B—C28B—N3B | −178.0 (16) |
S1A—C5A—C6A—N1A | −0.2 (6) | S5B—C27B—C28B—N3B | 0.3 (18) |
C4—C5A—C6A—C1A | −3.4 (11) | C29B—N3B—C28B—C23B | 177 (3) |
S1A—C5A—C6A—C1A | 178.5 (7) | C29B—N3B—C28B—C27B | 1 (3) |
C8B—S2B—C2—C3 | −1.4 (13) | C27B—C28B—C23B—C33 | −7 (5) |
C4—C3—C2—S2B | 2.1 (18) | N3B—C28B—C23B—C33 | 176 (3) |
C4—C3—C2—C1A | 0.1 (9) | C32—C33—C23B—C28B | 6 (5) |
C24—C25—C26—C27A | 0.9 (9) | C9—C10—C11—C1B | 5 (2) |
C24—C25—C26—C30B | 0.5 (7) | C9—C10—C11—S2A | −0.4 (9) |
C26—C25—C24—C23A | 5.4 (18) | C8A—S2A—C11—C10 | 1.4 (6) |
C26—C25—C24—S6B | −0.9 (9) | C10—C9—C8A—C7A | −178.9 (6) |
C28A—C23A—C24—C25 | −10 (3) | C10—C9—C8A—S2A | 2.0 (6) |
C30B—S6B—C24—C25 | 0.8 (9) | C11—S2A—C8A—C9 | −2.0 (5) |
C29A—N3A—C28A—C27A | 4 (3) | C11—S2A—C8A—C7A | 178.9 (5) |
C29A—N3A—C28A—C23A | −173.6 (18) | C9—C8A—C7A—N1A | −179.1 (5) |
C24—C23A—C28A—N3A | −173.7 (19) | S2A—C8A—C7A—N1A | −0.1 (7) |
C24—C23A—C28A—C27A | 9 (2) | C9—C8A—C7A—S1A | −0.1 (8) |
C25—C26—C27A—C28A | −0.5 (11) | S2A—C8A—C7A—S1A | 178.9 (3) |
C25—C26—C27A—S5A | 179.4 (6) | C5A—S1A—C7A—N1A | −0.1 (4) |
N3A—C28A—C27A—C26 | 177.8 (14) | C5A—S1A—C7A—C8A | −179.1 (4) |
C23A—C28A—C27A—C26 | −4.8 (16) | C8A—C7A—N1A—C6A | 179.0 (5) |
N3A—C28A—C27A—S5A | −2.2 (16) | S1A—C7A—N1A—C6A | 0.0 (6) |
C23A—C28A—C27A—S5A | 175.2 (13) | C5A—C6A—N1A—C7A | 0.2 (6) |
C29A—S5A—C27A—C26 | −179.6 (8) | C1A—C6A—N1A—C7A | −178.5 (7) |
C29A—S5A—C27A—C28A | 0.3 (7) | C5B—S1B—C7B—N1B | −0.1 (16) |
C28A—N3A—C29A—C30A | 179.8 (12) | C5B—S1B—C7B—C8B | 179.2 (19) |
C28A—N3A—C29A—S5A | −3 (3) | C10—C11—C1B—C6B | −6 (4) |
C27A—S5A—C29A—N3A | 1.8 (16) | C8B—C7B—N1B—C6B | −179 (2) |
C27A—S5A—C29A—C30A | 178.7 (7) | S1B—C7B—N1B—C6B | 0 (2) |
C27B—S5B—C29B—N3B | 2.2 (17) | C11—C1B—C6B—C5B | 5 (4) |
C27B—S5B—C29B—C30B | −177.2 (10) | C11—C1B—C6B—N1B | −175 (4) |
C30B—C29B—N3B—C28B | 177.2 (13) | C7B—N1B—C6B—C5B | 0.0 (19) |
S5B—C29B—N3B—C28B | −2 (3) | C7B—N1B—C6B—C1B | −179.5 (10) |
N3B—C29B—C30B—S6B | −4 (2) | C3—C4—C8B—C7B | 177 (3) |
S5B—C29B—C30B—S6B | 175.3 (8) | C3—C4—C8B—S2B | 0.4 (16) |
N3B—C29B—C30B—C26 | 175.4 (18) | N1B—C7B—C8B—C4 | −175 (3) |
S5B—C29B—C30B—C26 | −5.2 (15) | S1B—C7B—C8B—C4 | 6 (4) |
C24—S6B—C30B—C29B | 179.1 (9) | N1B—C7B—C8B—S2B | 2 (2) |
C24—S6B—C30B—C26 | −0.4 (9) | S1B—C7B—C8B—S2B | −177.3 (14) |
C25—C26—C30B—C29B | −179.5 (10) | C2—S2B—C8B—C4 | 0.6 (15) |
C25—C26—C30B—S6B | 0.0 (9) | C2—S2B—C8B—C7B | −177 (2) |
N3A—C29A—C30A—C31 | 172.2 (17) | C10—C9—C5B—C6B | 4 (3) |
S5A—C29A—C30A—C31 | −4.5 (11) | C10—C9—C5B—S1B | −179.4 (11) |
N3A—C29A—C30A—S6A | −8.9 (19) | C1B—C6B—C5B—C9 | −4 (3) |
S5A—C29A—C30A—S6A | 174.4 (5) | N1B—C6B—C5B—C9 | 177 (3) |
C32—C31—C30A—C29A | 179.8 (7) | C1B—C6B—C5B—S1B | 179.6 (12) |
C32—C31—C30A—S6A | 0.8 (6) | N1B—C6B—C5B—S1B | −0.1 (17) |
C38A—C37—C36—C35 | −2.4 (11) | C7B—S1B—C5B—C9 | −176 (3) |
C41B—C37—C36—C35 | 0.4 (10) | C7B—S1B—C5B—C6B | 0.1 (14) |
C44—C43—C42—C38B | 0.4 (13) | C3—C2—C1A—C6A | −0.4 (13) |
C44—C43—C42—C41A | −1.6 (8) | N1A—C6A—C1A—C2 | −179.4 (7) |
C43—C42—C41A—C40A | 175.3 (9) | C5A—C6A—C1A—C2 | 2.0 (14) |
C43—C42—C41A—S8A | 2.0 (8) | C15—C16A—C17A—C12A | −2 (2) |
C44—S8A—C41A—C40A | −175.6 (8) | S3A—C16A—C17A—C12A | 177.7 (19) |
C44—S8A—C41A—C42 | −1.6 (8) | C15—C16A—C17A—N2A | −179.5 (6) |
C36—C37—C38A—C39A | 3.1 (15) | S3A—C16A—C17A—N2A | −0.3 (8) |
C36—C37—C38A—S7A | −178.7 (6) | C18A—C19A—C20A—C21 | −174.8 (6) |
C39A—N4A—C40A—C41A | 177.3 (10) | S4A—C19A—C20A—C21 | 5.3 (6) |
C39A—N4A—C40A—S7A | −1.2 (12) | C20A—C19A—C18A—N2A | 178.5 (6) |
C42—C41A—C40A—N4A | −178.8 (9) | S4A—C19A—C18A—N2A | −1.6 (9) |
S8A—C41A—C40A—N4A | −6.2 (14) | C20A—C19A—C18A—S3A | −2.1 (9) |
C42—C41A—C40A—S7A | −0.4 (13) | S4A—C19A—C18A—S3A | 177.9 (3) |
S8A—C41A—C40A—S7A | 172.2 (6) | C15—C16A—S3A—C18A | 179.2 (7) |
C43—C42—C38B—C39B | −3.2 (17) | C17A—C16A—S3A—C18A | 0.0 (5) |
C43—C42—C38B—S7B | 174.1 (7) | N2A—C18A—S3A—C16A | 0.3 (6) |
C39B—N4B—C40B—C41B | −177.5 (13) | C19A—C18A—S3A—C16A | −179.3 (5) |
C39B—N4B—C40B—S7B | 2.3 (13) | C20A—C19A—S4A—C22 | −4.1 (5) |
C44—C34B—C39B—N4B | −172 (3) | C18A—C19A—S4A—C22 | 175.9 (5) |
C44—C34B—C39B—C38B | 8 (6) | C19A—C18A—N2A—C17A | 179.1 (6) |
C40B—N4B—C39B—C34B | 178 (3) | S3A—C18A—N2A—C17A | −0.5 (8) |
C40B—N4B—C39B—C38B | −2.7 (17) | C12A—C17A—N2A—C18A | −177 (2) |
C42—C38B—C39B—C34B | −1 (3) | C16A—C17A—N2A—C18A | 0.5 (9) |
S7B—C38B—C39B—C34B | −179 (2) | C16A—C17A—C12A—C13 | 4 (4) |
C42—C38B—C39B—N4B | 180.0 (9) | N2A—C17A—C12A—C13 | −177.9 (19) |
S7B—C38B—C39B—N4B | 1.9 (15) | C21—C20B—C16B—C17B | −20 (3) |
C37—C38A—C39A—C34A | −2 (3) | C21—C20B—C16B—S3B | 170.4 (16) |
S7A—C38A—C39A—C34A | 180 (2) | C20B—C16B—S3B—C18B | 168 (2) |
C37—C38A—C39A—N4A | 177.3 (9) | C17B—C16B—S3B—C18B | −2.7 (18) |
S7A—C38A—C39A—N4A | −1.3 (16) | C16B—S3B—C18B—N2B | 3 (2) |
C40A—N4A—C39A—C34A | −179 (3) | C16B—S3B—C18B—C19B | −178.5 (19) |
C40A—N4A—C39A—C38A | 1.6 (16) | C19B—C18B—N2B—C17B | 179 (2) |
N4B—C40B—C41B—C37 | 179.4 (12) | S3B—C18B—N2B—C17B | −3 (3) |
S7B—C40B—C41B—C37 | 0 (2) | C20B—C16B—C17B—C12B | 9 (4) |
N4B—C40B—C41B—S8B | 2 (2) | S3B—C16B—C17B—C12B | 179 (2) |
S7B—C40B—C41B—S8B | −177.6 (10) | C20B—C16B—C17B—N2B | −169 (2) |
C36—C37—C41B—C40B | −178.4 (15) | S3B—C16B—C17B—N2B | 2 (3) |
C36—C37—C41B—S8B | −1.0 (14) | C18B—N2B—C17B—C16B | 1 (3) |
C37—C36—C35—C34A | 0 (2) | C18B—N2B—C17B—C12B | −176 (4) |
C37—C36—C35—S8B | 0.5 (11) | N2B—C18B—C19B—C15 | 177 (2) |
C39B—C34B—C44—C43 | −11 (5) | S3B—C18B—C19B—C15 | −1 (4) |
C42—C43—C44—C34B | 6 (2) | N2B—C18B—C19B—S4B | −6 (4) |
C42—C43—C44—S8A | 0.4 (9) | S3B—C18B—C19B—S4B | 176.5 (18) |
C41A—S8A—C44—C43 | 0.8 (8) | C13—S4B—C19B—C18B | 179 (2) |
C42—C38B—S7B—C40B | −178.0 (11) | C13—S4B—C19B—C15 | −3 (2) |
C39B—C38B—S7B—C40B | −0.6 (10) | C16B—C17B—C12B—C22 | 5 (6) |
N4B—C40B—S7B—C38B | −1.0 (9) | N2B—C17B—C12B—C22 | −179 (3) |
C41B—C40B—S7B—C38B | 178.8 (11) | C17A—C12A—C13—C14 | −4 (4) |
C37—C38A—S7A—C40A | −177.7 (10) | C19B—S4B—C13—C14 | 4 (2) |
C39A—C38A—S7A—C40A | 0.5 (10) | C12A—C13—C14—C15 | 1 (2) |
N4A—C40A—S7A—C38A | 0.5 (8) | S4B—C13—C14—C15 | −4 (2) |
C41A—C40A—S7A—C38A | −178.1 (8) | C17A—C16A—C15—C14 | −1.4 (11) |
C36—C35—S8B—C41B | −0.9 (12) | S3A—C16A—C15—C14 | 179.5 (6) |
C40B—C41B—S8B—C35 | 178.8 (13) | C13—C14—C15—C16A | 1.6 (10) |
C37—C41B—S8B—C35 | 1.1 (14) | C13—C14—C15—C19B | 0.7 (12) |
C23B—C33—C32—C31 | −1.8 (16) | C18B—C19B—C15—C14 | 179 (3) |
S6A—C33—C32—C31 | 0.7 (9) | S4B—C19B—C15—C14 | 1.9 (19) |
C27B—C31—C32—C33 | 1.1 (10) | C16B—C20B—C21—C22 | 21 (3) |
C30A—C31—C32—C33 | −0.9 (7) | C19A—C20A—C21—C22 | −4.1 (7) |
C32—C31—C27B—C28B | −2.8 (15) | C20B—C21—C22—C12B | −9 (2) |
C32—C31—C27B—S5B | 179.2 (6) | C20A—C21—C22—S4A | 1.1 (8) |
C29B—S5B—C27B—C31 | 177.0 (10) | C17B—C12B—C22—C21 | −4 (5) |
C29B—S5B—C27B—C28B | −1.3 (8) | C19A—S4A—C22—C21 | 1.8 (6) |
C11H7NS2 | Z = 8 |
Mr = 217.26 | F(000) = 896.0 |
Triclinic, P1 | Dx = 1.426 Mg m−3 |
a = 12.5339 (3) Å | Cu Kα radiation, λ = 1.54178 Å |
b = 13.5178 (4) Å | Cell parameters from 2578 reflections |
c = 14.4107 (4) Å | θ = 3.6–64.7° |
α = 117.741 (2)° | µ = 4.39 mm−1 |
β = 92.687 (2)° | T = 296 K |
γ = 106.548 (2)° | Prism, colourless |
V = 2024.60 (11) Å3 | 0.12 × 0.10 × 0.08 mm |
Bruker APEXII CCD diffractometer | 3799 reflections with I > 2σ(I) |
CCD scans | Rint = 0.103 |
Absorption correction: multi-scan (Blessing, 1995) | θmax = 67.2°, θmin = 3.6° |
Tmin = 0.501, Tmax = 0.704 | h = −14→14 |
23870 measured reflections | k = −15→16 |
7091 independent reflections | l = −16→13 |
Refinement on F2 | 1573 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.064 | H-atom parameters constrained |
wR(F2) = 0.207 | w = 1/[σ2(Fo2) + (0.1156P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max < 0.001 |
7091 reflections | Δρmax = 0.41 e Å−3 |
796 parameters | Δρmin = −0.21 e Å−3 |
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. Refined as a 2-component inversion twin. All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S7A | 0.87903 (16) | 0.30271 (15) | 0.56972 (17) | 0.0750 (5) | 0.740 (2) |
S8A | 1.1401 (4) | 0.2437 (4) | 0.3750 (4) | 0.0850 (9) | 0.740 (2) |
C34A | 0.9739 (16) | 0.0914 (16) | 0.6419 (17) | 0.069 (3) | 0.740 (2) |
H34A | 1.0259 | 0.0521 | 0.6214 | 0.083* | 0.740 (2) |
C34B | 1.124 (4) | 0.248 (4) | 0.358 (4) | 0.083 (6) | 0.260 (2) |
H34B | 1.1575 | 0.1898 | 0.3394 | 0.100* | 0.260 (2) |
S1A | 0.51379 (16) | 0.1683 (2) | 0.10136 (17) | 0.0730 (5) | 0.895 (2) |
S2A | 0.15198 (15) | −0.0100 (2) | 0.06412 (14) | 0.0900 (6) | 0.895 (2) |
S3A | 0.5124 (2) | 0.6704 (3) | 0.0727 (3) | 0.0630 (6) | 0.664 (2) |
C12B | 0.187 (3) | 0.624 (2) | −0.084 (3) | 0.083 (8) | 0.336 (2) |
H12B | 0.1616 | 0.6844 | −0.0803 | 0.100* | 0.336 (2) |
S5A | 0.4797 (2) | 0.4902 (2) | 0.2295 (2) | 0.0700 (6) | 0.709 (2) |
C23B | 0.149 (3) | 0.432 (2) | 0.074 (3) | 0.081 (8) | 0.291 (2) |
H23B | 0.1126 | 0.4869 | 0.0854 | 0.097* | 0.291 (2) |
S8B | 0.9722 (12) | 0.0994 (14) | 0.6301 (13) | 0.088 (3) | 0.260 (2) |
C43 | 1.0751 (6) | 0.3714 (4) | 0.3189 (4) | 0.1033 (18) | |
H43 | 1.0720 | 0.4138 | 0.2839 | 0.124* | |
C42 | 1.0042 (5) | 0.3650 (5) | 0.3888 (5) | 0.0937 (15) | |
H42 | 0.9496 | 0.4012 | 0.4076 | 0.112* | |
C41A | 1.0328 (9) | 0.2880 (7) | 0.4285 (7) | 0.074 (2) | 0.740 (2) |
C40A | 0.9832 (7) | 0.2541 (5) | 0.5058 (6) | 0.0663 (14) | 0.740 (2) |
N4A | 1.0189 (6) | 0.1840 (5) | 0.5274 (6) | 0.0650 (14) | 0.740 (2) |
C39A | 0.9561 (5) | 0.1664 (5) | 0.6010 (5) | 0.0569 (13) | 0.740 (2) |
C35 | 0.9067 (5) | 0.0825 (4) | 0.7146 (4) | 0.0838 (14) | |
H35 | 0.9134 | 0.0354 | 0.7437 | 0.101* | |
C36 | 0.8319 (4) | 0.1418 (4) | 0.7430 (4) | 0.0845 (14) | |
H36 | 0.7882 | 0.1351 | 0.7915 | 0.101* | |
C37 | 0.8205 (4) | 0.2103 (4) | 0.7012 (5) | 0.0891 (14) | |
H37 | 0.7691 | 0.2503 | 0.7224 | 0.107* | |
C44 | 1.1488 (5) | 0.3122 (4) | 0.3050 (4) | 0.0917 (15) | |
H44 | 1.1998 | 0.3103 | 0.2600 | 0.110* | |
C3 | 0.6938 (4) | 0.4163 (4) | 0.4025 (5) | 0.0896 (14) | |
H3 | 0.7672 | 0.4684 | 0.4400 | 0.108* | |
C4 | 0.6719 (4) | 0.3455 (4) | 0.2914 (5) | 0.0815 (13) | |
H4 | 0.7300 | 0.3524 | 0.2545 | 0.098* | |
C5A | 0.5650 (4) | 0.2659 (5) | 0.2365 (4) | 0.0638 (12) | 0.895 (2) |
C7A | 0.3791 (4) | 0.1255 (4) | 0.1259 (4) | 0.0596 (11) | 0.895 (2) |
C8A | 0.2831 (4) | 0.0371 (4) | 0.0392 (4) | 0.0628 (12) | 0.895 (2) |
C9 | 0.2800 (4) | −0.0183 (4) | −0.0714 (4) | 0.0766 (12) | |
H9 | 0.3426 | −0.0053 | −0.1019 | 0.092* | |
C10 | 0.1706 (4) | −0.0954 (4) | −0.1291 (4) | 0.0859 (13) | |
H10 | 0.1517 | −0.1401 | −0.2036 | 0.103* | |
C11 | 0.0960 (5) | −0.0989 (5) | −0.0680 (5) | 0.0936 (15) | |
H11 | 0.0195 | −0.1462 | −0.0955 | 0.112* | |
C6A | 0.4785 (4) | 0.2603 (4) | 0.2920 (4) | 0.0594 (11) | 0.895 (2) |
C1A | 0.5027 (8) | 0.3373 (15) | 0.4071 (6) | 0.077 (3) | 0.895 (2) |
H1A | 0.4448 | 0.3355 | 0.4451 | 0.092* | 0.895 (2) |
C2 | 0.6072 (5) | 0.4096 (5) | 0.4572 (5) | 0.0933 (15) | |
H2 | 0.6233 | 0.4576 | 0.5315 | 0.112* | |
N1A | 0.3723 (4) | 0.1799 (5) | 0.2278 (4) | 0.0643 (12) | 0.895 (2) |
C21 | 0.1790 (4) | 0.4307 (5) | −0.1847 (5) | 0.0957 (16) | |
H21 | 0.1515 | 0.3522 | −0.2408 | 0.115* | |
C20 | 0.2838 (4) | 0.4796 (4) | −0.1149 (4) | 0.0721 (11) | |
H20 | 0.3359 | 0.4420 | −0.1166 | 0.086* | |
C19B | 0.5331 (18) | 0.8662 (19) | 0.1992 (19) | 0.061 (4) | 0.336 (2) |
C13 | 0.6319 (5) | 1.0579 (4) | 0.3336 (4) | 0.0895 (14) | |
H13 | 0.6574 | 1.1397 | 0.3805 | 0.107* | |
C14 | 0.7037 (4) | 0.9971 (4) | 0.3199 (4) | 0.0864 (13) | |
H14 | 0.7765 | 1.0348 | 0.3630 | 0.104* | |
C16A | 0.5720 (6) | 0.8168 (6) | 0.1771 (5) | 0.0596 (15) | 0.664 (2) |
C15 | 0.6680 (4) | 0.8764 (4) | 0.2402 (4) | 0.0734 (11) | |
H15 | 0.7196 | 0.8371 | 0.2335 | 0.088* | |
C22 | 0.1195 (4) | 0.5062 (6) | −0.1647 (5) | 0.1085 (18) | |
H22 | 0.0498 | 0.4834 | −0.2081 | 0.130* | |
N3B | 0.3191 (18) | 0.595 (2) | 0.2329 (18) | 0.065 (4) | 0.291 (2) |
C29A | 0.3545 (6) | 0.5166 (6) | 0.2086 (6) | 0.0622 (14) | 0.709 (2) |
C25 | 0.6782 (5) | 0.8174 (5) | 0.4643 (4) | 0.0888 (14) | |
H25 | 0.7528 | 0.8551 | 0.5035 | 0.107* | |
C26 | 0.6412 (5) | 0.7004 (5) | 0.3869 (4) | 0.0810 (13) | |
H26 | 0.6944 | 0.6623 | 0.3747 | 0.097* | |
C27A | 0.5410 (7) | 0.6376 (7) | 0.3292 (7) | 0.0706 (18) | 0.709 (2) |
C24 | 0.6040 (5) | 0.8791 (5) | 0.4839 (5) | 0.0954 (15) | |
H24 | 0.6251 | 0.9587 | 0.5369 | 0.114* | |
C33 | 0.0862 (5) | 0.3191 (6) | −0.0094 (5) | 0.1116 (19) | |
H33 | 0.0162 | 0.2939 | −0.0535 | 0.134* | |
C32 | 0.1463 (5) | 0.2475 (5) | −0.0259 (5) | 0.1028 (18) | |
H32 | 0.1216 | 0.1689 | −0.0816 | 0.123* | |
N2A | 0.3891 (7) | 0.8036 (8) | 0.1159 (7) | 0.0591 (18) | 0.664 (2) |
C19A | 0.2954 (7) | 0.6052 (8) | −0.0365 (7) | 0.061 (2) | 0.664 (2) |
C18A | 0.3865 (6) | 0.6957 (6) | 0.0493 (6) | 0.0573 (14) | 0.664 (2) |
S3B | 0.4679 (4) | 0.6343 (5) | 0.0429 (5) | 0.0638 (13) | 0.336 (2) |
C18B | 0.4464 (11) | 0.7690 (12) | 0.1109 (11) | 0.052 (2) | 0.336 (2) |
C17B | 0.2828 (12) | 0.6612 (15) | −0.0114 (13) | 0.061 (3) | 0.336 (2) |
N2B | 0.3511 (14) | 0.7752 (16) | 0.0759 (13) | 0.055 (3) | 0.336 (2) |
C29B | 0.4150 (14) | 0.5936 (15) | 0.2672 (12) | 0.062 (3) | 0.291 (2) |
S6A | 0.1424 (3) | 0.4518 (3) | 0.0917 (4) | 0.0843 (9) | 0.709 (2) |
S6B | 0.4862 (19) | 0.8226 (16) | 0.4275 (19) | 0.089 (4) | 0.291 (2) |
N3A | 0.3538 (8) | 0.6222 (8) | 0.2712 (8) | 0.070 (2) | 0.709 (2) |
S7B | 0.9034 (4) | 0.3217 (4) | 0.5182 (5) | 0.0711 (14) | 0.260 (2) |
N4B | 1.0418 (19) | 0.212 (2) | 0.4968 (18) | 0.079 (4) | 0.260 (2) |
C38B | 1.0064 (19) | 0.3268 (19) | 0.4458 (17) | 0.079 (4) | 0.260 (2) |
C39B | 1.064 (2) | 0.256 (2) | 0.427 (2) | 0.078 (4) | 0.260 (2) |
C16B | 0.3348 (13) | 0.5752 (14) | −0.0425 (14) | 0.059 (3) | 0.336 (2) |
C38A | 0.8778 (9) | 0.2223 (10) | 0.6336 (9) | 0.0762 (18) | 0.740 (2) |
C30A | 0.2617 (6) | 0.4174 (7) | 0.1204 (7) | 0.0652 (17) | 0.709 (2) |
C41B | 0.902 (3) | 0.201 (3) | 0.626 (3) | 0.085 (5) | 0.260 (2) |
C17A | 0.4931 (8) | 0.8765 (8) | 0.1883 (9) | 0.058 (2) | 0.664 (2) |
C28A | 0.4631 (6) | 0.6952 (6) | 0.3426 (6) | 0.0593 (15) | 0.709 (2) |
C30B | 0.5212 (15) | 0.683 (2) | 0.3518 (19) | 0.076 (5) | 0.291 (2) |
S5B | 0.4269 (5) | 0.4495 (6) | 0.1972 (6) | 0.0683 (14) | 0.291 (2) |
C28B | 0.2527 (11) | 0.4838 (15) | 0.1438 (13) | 0.062 (3) | 0.291 (2) |
C31 | 0.2486 (4) | 0.3003 (4) | 0.0470 (5) | 0.0799 (13) | |
H31 | 0.3007 | 0.2631 | 0.0469 | 0.096* | |
C27B | 0.3152 (13) | 0.4126 (14) | 0.1328 (16) | 0.086 (5) | 0.291 (2) |
C40B | 0.966 (2) | 0.229 (2) | 0.5478 (17) | 0.079 (4) | 0.260 (2) |
C12A | 0.5205 (17) | 0.9982 (17) | 0.278 (2) | 0.084 (6) | 0.664 (2) |
H12A | 0.4652 | 1.0335 | 0.2959 | 0.101* | 0.664 (2) |
S4A | 0.1764 (5) | 0.6352 (4) | −0.0629 (5) | 0.0947 (14) | 0.664 (2) |
S4B | 0.5127 (9) | 1.0003 (10) | 0.2591 (13) | 0.084 (2) | 0.336 (2) |
C23A | 0.489 (3) | 0.811 (2) | 0.415 (2) | 0.071 (4) | 0.709 (2) |
H23A | 0.4344 | 0.8473 | 0.4222 | 0.086* | 0.709 (2) |
S1B | 0.4717 (14) | 0.134 (2) | 0.0704 (17) | 0.079 (4) | 0.105 (2) |
C1B | 0.146 (3) | −0.005 (6) | 0.034 (3) | 0.090 (14) | 0.105 (2) |
H1B | 0.0926 | 0.0165 | 0.0741 | 0.108* | 0.105 (2) |
C5B | 0.3311 (18) | 0.054 (3) | 0.0245 (16) | 0.063 (5) | 0.105 (2) |
N1B | 0.336 (3) | 0.147 (4) | 0.197 (2) | 0.058 (6) | 0.105 (2) |
C7B | 0.449 (2) | 0.194 (3) | 0.2000 (18) | 0.067 (6) | 0.105 (2) |
C6B | 0.257 (2) | 0.067 (3) | 0.093 (2) | 0.063 (5) | 0.105 (2) |
C8B | 0.548 (2) | 0.285 (4) | 0.2849 (16) | 0.076 (9) | 0.105 (2) |
S2B | 0.483 (2) | 0.314 (4) | 0.3901 (18) | 0.097 (7) | 0.105 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S7A | 0.0780 (11) | 0.0606 (9) | 0.0774 (13) | 0.0324 (8) | −0.0033 (9) | 0.0246 (9) |
S8A | 0.1010 (16) | 0.0810 (14) | 0.083 (2) | 0.0325 (13) | 0.0155 (16) | 0.0484 (14) |
C34A | 0.109 (8) | 0.054 (5) | 0.075 (8) | 0.050 (5) | 0.021 (5) | 0.044 (6) |
C34B | 0.117 (16) | 0.076 (13) | 0.060 (13) | 0.040 (10) | 0.014 (11) | 0.032 (9) |
S1A | 0.0689 (11) | 0.0850 (15) | 0.0695 (12) | 0.0294 (10) | 0.0281 (9) | 0.0393 (10) |
S2A | 0.0727 (9) | 0.1123 (12) | 0.0754 (11) | 0.0158 (9) | 0.0190 (8) | 0.0483 (10) |
S3A | 0.0599 (15) | 0.0598 (16) | 0.0671 (17) | 0.0268 (12) | 0.0140 (12) | 0.0266 (13) |
C12B | 0.071 (11) | 0.107 (9) | 0.076 (14) | 0.051 (8) | 0.015 (9) | 0.038 (8) |
S5A | 0.0716 (14) | 0.0735 (15) | 0.0812 (16) | 0.0415 (12) | 0.0223 (12) | 0.0415 (13) |
C23B | 0.079 (12) | 0.094 (9) | 0.096 (16) | 0.045 (9) | 0.022 (10) | 0.059 (8) |
S8B | 0.092 (6) | 0.087 (7) | 0.070 (5) | 0.024 (4) | 0.032 (4) | 0.031 (5) |
C43 | 0.164 (6) | 0.069 (3) | 0.067 (3) | 0.031 (3) | −0.004 (4) | 0.034 (3) |
C42 | 0.099 (4) | 0.079 (3) | 0.069 (4) | 0.037 (3) | −0.003 (3) | 0.009 (3) |
C41A | 0.105 (7) | 0.042 (6) | 0.044 (4) | 0.008 (4) | −0.002 (4) | 0.009 (4) |
C40A | 0.069 (4) | 0.042 (3) | 0.065 (4) | 0.018 (3) | −0.007 (3) | 0.011 (3) |
N4A | 0.072 (4) | 0.046 (3) | 0.068 (4) | 0.025 (3) | 0.000 (3) | 0.020 (2) |
C39A | 0.074 (4) | 0.035 (3) | 0.055 (3) | 0.013 (2) | −0.001 (3) | 0.022 (3) |
C35 | 0.114 (4) | 0.064 (3) | 0.064 (3) | 0.019 (3) | 0.021 (3) | 0.031 (2) |
C36 | 0.077 (3) | 0.079 (3) | 0.068 (3) | 0.015 (3) | 0.018 (3) | 0.020 (3) |
C37 | 0.071 (3) | 0.071 (3) | 0.089 (4) | 0.027 (3) | −0.001 (3) | 0.012 (3) |
C44 | 0.125 (4) | 0.070 (3) | 0.070 (4) | 0.020 (3) | 0.018 (3) | 0.035 (3) |
C3 | 0.077 (3) | 0.071 (3) | 0.094 (4) | 0.011 (2) | −0.003 (3) | 0.031 (3) |
C4 | 0.075 (3) | 0.076 (3) | 0.091 (4) | 0.024 (2) | 0.020 (3) | 0.040 (3) |
C5A | 0.072 (3) | 0.061 (3) | 0.070 (3) | 0.029 (2) | 0.020 (2) | 0.037 (3) |
C7A | 0.071 (3) | 0.067 (3) | 0.058 (3) | 0.031 (2) | 0.020 (2) | 0.039 (2) |
C8A | 0.063 (3) | 0.066 (3) | 0.069 (3) | 0.024 (2) | 0.014 (2) | 0.040 (2) |
C9 | 0.081 (3) | 0.080 (3) | 0.074 (3) | 0.030 (2) | 0.022 (2) | 0.040 (2) |
C10 | 0.094 (3) | 0.085 (3) | 0.067 (3) | 0.023 (3) | 0.009 (3) | 0.034 (3) |
C11 | 0.079 (3) | 0.094 (4) | 0.092 (4) | 0.013 (3) | −0.001 (3) | 0.046 (3) |
C6A | 0.077 (3) | 0.056 (3) | 0.056 (3) | 0.030 (2) | 0.018 (2) | 0.032 (2) |
C1A | 0.084 (4) | 0.067 (8) | 0.055 (4) | 0.019 (4) | 0.011 (3) | 0.016 (3) |
C2 | 0.109 (4) | 0.077 (3) | 0.073 (3) | 0.026 (3) | 0.010 (3) | 0.026 (3) |
N1A | 0.068 (3) | 0.064 (3) | 0.060 (3) | 0.021 (2) | 0.012 (2) | 0.031 (2) |
C21 | 0.071 (3) | 0.088 (3) | 0.079 (4) | 0.004 (3) | 0.011 (3) | 0.018 (3) |
C20 | 0.056 (2) | 0.071 (3) | 0.076 (3) | 0.014 (2) | 0.009 (2) | 0.031 (2) |
C19B | 0.085 (9) | 0.058 (6) | 0.049 (7) | 0.024 (6) | 0.018 (7) | 0.032 (5) |
C13 | 0.113 (4) | 0.067 (3) | 0.071 (3) | 0.027 (3) | 0.018 (3) | 0.023 (2) |
C14 | 0.086 (3) | 0.078 (3) | 0.068 (3) | 0.012 (3) | −0.004 (3) | 0.026 (2) |
C16A | 0.064 (3) | 0.069 (4) | 0.053 (4) | 0.030 (3) | 0.015 (3) | 0.032 (3) |
C15 | 0.084 (3) | 0.068 (3) | 0.055 (3) | 0.017 (2) | 0.006 (2) | 0.027 (2) |
C22 | 0.066 (3) | 0.144 (5) | 0.083 (4) | 0.028 (3) | 0.002 (3) | 0.038 (3) |
N3B | 0.070 (9) | 0.079 (8) | 0.068 (11) | 0.041 (7) | 0.035 (6) | 0.042 (6) |
C29A | 0.070 (3) | 0.069 (3) | 0.073 (4) | 0.037 (3) | 0.035 (3) | 0.046 (3) |
C25 | 0.084 (3) | 0.101 (4) | 0.073 (3) | 0.018 (3) | 0.000 (3) | 0.046 (3) |
C26 | 0.087 (3) | 0.092 (3) | 0.074 (3) | 0.039 (3) | 0.023 (3) | 0.044 (3) |
C27A | 0.090 (4) | 0.075 (4) | 0.059 (5) | 0.042 (4) | 0.028 (3) | 0.034 (3) |
C24 | 0.120 (4) | 0.073 (3) | 0.075 (4) | 0.027 (3) | 0.013 (3) | 0.027 (3) |
C33 | 0.066 (3) | 0.152 (5) | 0.089 (4) | 0.011 (3) | 0.011 (3) | 0.053 (4) |
C32 | 0.090 (4) | 0.089 (3) | 0.089 (4) | 0.001 (3) | 0.029 (3) | 0.029 (3) |
N2A | 0.062 (5) | 0.070 (4) | 0.056 (5) | 0.031 (4) | 0.020 (3) | 0.034 (3) |
C19A | 0.048 (4) | 0.076 (5) | 0.059 (4) | 0.024 (4) | 0.023 (4) | 0.032 (4) |
C18A | 0.057 (3) | 0.060 (3) | 0.058 (4) | 0.018 (3) | 0.021 (3) | 0.031 (3) |
S3B | 0.064 (3) | 0.057 (3) | 0.070 (3) | 0.027 (2) | 0.011 (2) | 0.028 (3) |
C18B | 0.060 (6) | 0.060 (5) | 0.051 (6) | 0.023 (5) | 0.020 (4) | 0.037 (4) |
C17B | 0.045 (6) | 0.086 (8) | 0.055 (7) | 0.033 (6) | 0.020 (4) | 0.031 (6) |
N2B | 0.060 (8) | 0.067 (7) | 0.053 (9) | 0.033 (6) | 0.026 (5) | 0.035 (5) |
C29B | 0.076 (7) | 0.071 (6) | 0.054 (7) | 0.034 (6) | 0.026 (5) | 0.038 (5) |
S6A | 0.0629 (12) | 0.0996 (17) | 0.0865 (18) | 0.0343 (12) | 0.0198 (11) | 0.0396 (13) |
S6B | 0.104 (5) | 0.066 (4) | 0.075 (6) | 0.033 (4) | 0.004 (5) | 0.017 (4) |
N3A | 0.078 (5) | 0.073 (4) | 0.078 (6) | 0.042 (4) | 0.031 (4) | 0.043 (4) |
S7B | 0.063 (2) | 0.061 (2) | 0.082 (4) | 0.027 (2) | 0.015 (2) | 0.027 (2) |
N4B | 0.083 (10) | 0.064 (10) | 0.081 (11) | 0.023 (8) | 0.015 (7) | 0.031 (7) |
C38B | 0.093 (11) | 0.043 (11) | 0.058 (10) | 0.009 (7) | 0.018 (8) | 0.000 (8) |
C39B | 0.080 (11) | 0.048 (11) | 0.078 (10) | 0.008 (7) | 0.018 (8) | 0.019 (8) |
C16B | 0.055 (7) | 0.065 (6) | 0.059 (7) | 0.025 (5) | 0.020 (6) | 0.029 (5) |
C38A | 0.081 (5) | 0.052 (4) | 0.072 (5) | 0.022 (3) | −0.016 (3) | 0.016 (4) |
C30A | 0.056 (4) | 0.076 (4) | 0.074 (4) | 0.008 (3) | 0.013 (3) | 0.053 (3) |
C41B | 0.089 (13) | 0.050 (11) | 0.082 (11) | −0.015 (8) | −0.008 (8) | 0.031 (9) |
C17A | 0.080 (5) | 0.057 (4) | 0.045 (4) | 0.029 (4) | 0.022 (4) | 0.029 (3) |
C28A | 0.075 (4) | 0.061 (3) | 0.052 (4) | 0.030 (3) | 0.022 (3) | 0.032 (3) |
C30B | 0.091 (9) | 0.070 (8) | 0.063 (10) | 0.017 (7) | 0.021 (8) | 0.037 (7) |
S5B | 0.069 (3) | 0.072 (3) | 0.089 (4) | 0.040 (3) | 0.029 (3) | 0.050 (3) |
C28B | 0.048 (6) | 0.088 (7) | 0.072 (8) | 0.022 (6) | 0.024 (5) | 0.057 (6) |
C31 | 0.077 (3) | 0.080 (3) | 0.097 (4) | 0.026 (2) | 0.031 (3) | 0.054 (3) |
C27B | 0.078 (10) | 0.087 (8) | 0.095 (11) | 0.028 (7) | 0.018 (7) | 0.047 (6) |
C40B | 0.068 (9) | 0.055 (9) | 0.076 (10) | 0.006 (7) | 0.000 (7) | 0.014 (7) |
C12A | 0.115 (7) | 0.070 (6) | 0.062 (10) | 0.032 (6) | 0.021 (6) | 0.028 (5) |
S4A | 0.0711 (15) | 0.1112 (19) | 0.088 (3) | 0.0455 (14) | 0.0093 (17) | 0.0321 (15) |
S4B | 0.106 (4) | 0.068 (3) | 0.065 (4) | 0.025 (3) | 0.015 (3) | 0.027 (3) |
C23A | 0.087 (6) | 0.077 (8) | 0.066 (8) | 0.047 (6) | 0.028 (5) | 0.037 (6) |
S1B | 0.071 (8) | 0.076 (10) | 0.091 (8) | 0.035 (7) | 0.035 (6) | 0.036 (7) |
C1B | 0.062 (11) | 0.106 (19) | 0.084 (11) | 0.031 (15) | 0.018 (9) | 0.033 (16) |
C5B | 0.068 (8) | 0.057 (9) | 0.076 (6) | 0.024 (8) | 0.019 (6) | 0.041 (8) |
N1B | 0.065 (9) | 0.057 (14) | 0.075 (9) | 0.035 (10) | 0.014 (7) | 0.044 (10) |
C7B | 0.069 (9) | 0.067 (12) | 0.079 (8) | 0.026 (10) | 0.016 (8) | 0.044 (10) |
C6B | 0.068 (8) | 0.057 (9) | 0.076 (6) | 0.024 (8) | 0.019 (6) | 0.041 (8) |
C8B | 0.078 (10) | 0.062 (14) | 0.082 (9) | 0.015 (13) | 0.007 (8) | 0.037 (13) |
S2B | 0.096 (8) | 0.069 (12) | 0.089 (10) | −0.002 (8) | 0.016 (8) | 0.027 (10) |
S7A—C38A | 1.719 (8) | C20—H20 | 0.9300 |
S7A—C40A | 1.739 (8) | C19B—C18B | 1.42 (2) |
S8A—C44 | 1.645 (6) | C19B—S4B | 1.71 (2) |
S8A—C41A | 1.699 (9) | C19B—C15 | 1.71 (2) |
C34A—C35 | 1.401 (17) | C13—C14 | 1.346 (7) |
C34A—C39A | 1.447 (12) | C13—C12A | 1.377 (16) |
C34A—H34A | 0.9300 | C13—S4B | 1.549 (13) |
C34B—C39B | 1.27 (3) | C13—H13 | 0.9300 |
C34B—C44 | 1.380 (19) | C14—C15 | 1.405 (6) |
C34B—H34B | 0.9300 | C14—H14 | 0.9300 |
S1A—C5A | 1.719 (6) | C16A—C15 | 1.259 (8) |
S1A—C7A | 1.732 (5) | C16A—C17A | 1.416 (10) |
S2A—C11 | 1.680 (6) | C15—H15 | 0.9300 |
S2A—C8A | 1.705 (5) | C22—S4A | 1.585 (8) |
S3A—C16A | 1.737 (7) | C22—H22 | 0.9300 |
S3A—C18A | 1.756 (7) | N3B—C29B | 1.28 (3) |
C12B—C17B | 1.36 (2) | N3B—C28B | 1.409 (16) |
C12B—C22 | 1.425 (19) | C29A—N3A | 1.288 (11) |
C12B—H12B | 0.9300 | C29A—C30A | 1.467 (10) |
S5A—C27A | 1.728 (8) | C25—C26 | 1.361 (7) |
S5A—C29A | 1.748 (7) | C25—C24 | 1.374 (7) |
C23B—C28B | 1.376 (17) | C25—H25 | 0.9300 |
C23B—C33 | 1.387 (17) | C26—C27A | 1.275 (9) |
C23B—H23B | 0.9300 | C26—C30B | 1.479 (17) |
S8B—C35 | 1.566 (14) | C26—H26 | 0.9300 |
S8B—C41B | 1.855 (18) | C27A—C28A | 1.381 (9) |
C43—C44 | 1.350 (7) | C24—S6B | 1.45 (2) |
C43—C42 | 1.391 (8) | C24—C23A | 1.48 (3) |
C43—H43 | 0.9300 | C24—H24 | 0.9300 |
C42—C38B | 1.158 (16) | C33—C32 | 1.334 (8) |
C42—C41A | 1.512 (10) | C33—S6A | 1.609 (7) |
C42—H42 | 0.9300 | C33—H33 | 0.9300 |
C41A—C40A | 1.489 (11) | C32—C31 | 1.383 (8) |
C40A—N4A | 1.302 (9) | C32—H32 | 0.9300 |
N4A—C39A | 1.417 (9) | N2A—C18A | 1.310 (11) |
C39A—C38A | 1.375 (8) | N2A—C17A | 1.393 (11) |
C35—C36 | 1.359 (6) | C19A—C18A | 1.412 (11) |
C35—H35 | 0.9300 | C19A—S4A | 1.723 (10) |
C36—C37 | 1.352 (7) | S3B—C18B | 1.730 (15) |
C36—H36 | 0.9300 | S3B—C16B | 1.751 (16) |
C37—C38A | 1.279 (8) | C18B—N2B | 1.31 (2) |
C37—C41B | 1.515 (16) | C17B—C16B | 1.397 (18) |
C37—H37 | 0.9300 | C17B—N2B | 1.43 (2) |
C44—H44 | 0.9300 | C29B—C30B | 1.51 (3) |
C3—C2 | 1.378 (7) | C29B—S5B | 1.785 (18) |
C3—C4 | 1.392 (7) | S6A—C30A | 1.772 (9) |
C3—H3 | 0.9300 | S6B—C30B | 1.88 (3) |
C4—C5A | 1.366 (7) | N3A—C28A | 1.436 (11) |
C4—C8B | 1.510 (17) | S7B—C38B | 1.705 (15) |
C4—H4 | 0.9300 | S7B—C40B | 1.83 (3) |
C5A—C6A | 1.382 (6) | N4B—C40B | 1.24 (3) |
C7A—N1A | 1.322 (7) | N4B—C39B | 1.393 (17) |
C7A—C8A | 1.444 (7) | C38B—C39B | 1.289 (17) |
C8A—C9 | 1.404 (7) | C30A—C31 | 1.388 (9) |
C9—C5B | 1.256 (17) | C41B—C40B | 1.531 (17) |
C9—C10 | 1.389 (7) | C17A—C12A | 1.466 (17) |
C9—H9 | 0.9300 | C28A—C23A | 1.34 (3) |
C10—C11 | 1.320 (6) | S5B—C27B | 1.457 (14) |
C10—H10 | 0.9300 | C28B—C27B | 1.365 (16) |
C11—C1B | 1.37 (2) | C31—C27B | 1.401 (14) |
C11—H11 | 0.9300 | C31—H31 | 0.9300 |
C6A—N1A | 1.390 (6) | C12A—H12A | 0.9300 |
C6A—C1A | 1.447 (8) | C23A—H23A | 0.9300 |
C1A—C2 | 1.311 (9) | S1B—C5B | 1.688 (18) |
C1A—H1A | 0.9300 | S1B—C7B | 1.730 (19) |
C2—S2B | 1.604 (17) | C1B—C6B | 1.397 (19) |
C2—H2 | 0.9300 | C1B—H1B | 0.9300 |
C21—C22 | 1.364 (7) | C5B—C6B | 1.367 (19) |
C21—C20 | 1.392 (7) | N1B—C7B | 1.38 (4) |
C21—H21 | 0.9300 | N1B—C6B | 1.46 (2) |
C20—C16B | 1.174 (15) | C7B—C8B | 1.458 (19) |
C20—C19A | 1.496 (10) | C8B—S2B | 1.690 (19) |
C38A—S7A—C40A | 89.9 (3) | S4A—C22—H22 | 122.1 |
C44—S8A—C41A | 93.1 (4) | C29B—N3B—C28B | 111.9 (18) |
C35—C34A—C39A | 115.0 (11) | N3A—C29A—C30A | 126.5 (7) |
C35—C34A—H34A | 122.5 | N3A—C29A—S5A | 116.5 (7) |
C39A—C34A—H34A | 122.5 | C30A—C29A—S5A | 116.9 (5) |
C39B—C34B—C44 | 130 (2) | C26—C25—C24 | 119.2 (5) |
C39B—C34B—H34B | 115.1 | C26—C25—H25 | 120.4 |
C44—C34B—H34B | 115.1 | C24—C25—H25 | 120.4 |
C5A—S1A—C7A | 89.4 (3) | C27A—C26—C25 | 126.8 (6) |
C11—S2A—C8A | 90.9 (3) | C25—C26—C30B | 99.8 (10) |
C16A—S3A—C18A | 90.0 (4) | C27A—C26—H26 | 116.6 |
C17B—C12B—C22 | 128 (3) | C25—C26—H26 | 116.6 |
C17B—C12B—H12B | 115.8 | C26—C27A—C28A | 117.0 (7) |
C22—C12B—H12B | 115.8 | C26—C27A—S5A | 132.9 (6) |
C27A—S5A—C29A | 89.2 (4) | C28A—C27A—S5A | 110.1 (6) |
C28B—C23B—C33 | 135 (2) | C25—C24—S6B | 122.1 (8) |
C28B—C23B—H23B | 112.3 | C25—C24—C23A | 115.7 (11) |
C33—C23B—H23B | 112.3 | C25—C24—H24 | 122.2 |
C35—S8B—C41B | 92.9 (8) | C23A—C24—H24 | 122.2 |
C44—C43—C42 | 115.8 (5) | C32—C33—C23B | 109.2 (11) |
C44—C43—H43 | 122.1 | C32—C33—S6A | 115.7 (5) |
C42—C43—H43 | 122.1 | C32—C33—H33 | 122.2 |
C38B—C42—C43 | 129.5 (9) | S6A—C33—H33 | 122.2 |
C43—C42—C41A | 106.9 (5) | C33—C32—C31 | 114.2 (5) |
C43—C42—H42 | 126.6 | C33—C32—H32 | 122.9 |
C41A—C42—H42 | 126.6 | C31—C32—H32 | 122.9 |
C40A—C41A—C42 | 128.9 (7) | C18A—N2A—C17A | 113.3 (9) |
C40A—C41A—S8A | 120.8 (6) | C18A—C19A—C20 | 129.6 (7) |
C42—C41A—S8A | 110.2 (6) | C18A—C19A—S4A | 119.6 (6) |
N4A—C40A—C41A | 118.9 (9) | C20—C19A—S4A | 110.8 (6) |
N4A—C40A—S7A | 117.5 (7) | N2A—C18A—C19A | 125.9 (8) |
C41A—C40A—S7A | 123.6 (5) | N2A—C18A—S3A | 113.6 (7) |
C40A—N4A—C39A | 106.2 (8) | C19A—C18A—S3A | 120.5 (6) |
C38A—C39A—N4A | 118.8 (6) | C18B—S3B—C16B | 88.9 (7) |
C38A—C39A—C34A | 120.2 (9) | N2B—C18B—C19B | 124.3 (16) |
N4A—C39A—C34A | 121.0 (9) | N2B—C18B—S3B | 117.3 (12) |
C36—C35—C34A | 120.8 (6) | C19B—C18B—S3B | 118.4 (12) |
C36—C35—S8B | 114.1 (6) | C12B—C17B—C16B | 112 (2) |
C36—C35—H35 | 119.6 | C12B—C17B—N2B | 132.5 (18) |
C34A—C35—H35 | 119.6 | C16B—C17B—N2B | 114.2 (13) |
C37—C36—C35 | 120.5 (5) | C18B—N2B—C17B | 109.4 (14) |
C37—C36—H36 | 119.7 | N3B—C29B—C30B | 136.5 (19) |
C35—C36—H36 | 119.7 | N3B—C29B—S5B | 112.4 (14) |
C38A—C37—C36 | 122.6 (5) | C30B—C29B—S5B | 111.1 (13) |
C36—C37—C41B | 106.5 (9) | C33—S6A—C30A | 90.1 (4) |
C38A—C37—H37 | 118.7 | C24—S6B—C30B | 86.2 (12) |
C36—C37—H37 | 118.7 | C29A—N3A—C28A | 109.5 (8) |
C43—C44—C34B | 108.4 (13) | C38B—S7B—C40B | 84.3 (8) |
C43—C44—S8A | 114.0 (4) | C40B—N4B—C39B | 120 (3) |
C43—C44—H44 | 123.0 | C42—C38B—C39B | 116.9 (16) |
S8A—C44—H44 | 123.0 | C42—C38B—S7B | 120.2 (14) |
C2—C3—C4 | 120.3 (5) | C39B—C38B—S7B | 119.3 (15) |
C2—C3—H3 | 119.8 | C34B—C39B—C38B | 116.9 (18) |
C4—C3—H3 | 119.8 | C34B—C39B—N4B | 137 (2) |
C5A—C4—C3 | 120.0 (5) | C38B—C39B—N4B | 105.6 (19) |
C3—C4—C8B | 92.8 (8) | C20—C16B—C17B | 117.8 (14) |
C5A—C4—H4 | 120.0 | C20—C16B—S3B | 132.0 (11) |
C3—C4—H4 | 120.0 | C17B—C16B—S3B | 110.1 (11) |
C4—C5A—C6A | 119.3 (5) | C37—C38A—C39A | 120.9 (7) |
C4—C5A—S1A | 130.1 (4) | C37—C38A—S7A | 131.4 (6) |
C6A—C5A—S1A | 110.6 (4) | C39A—C38A—S7A | 107.7 (6) |
N1A—C7A—C8A | 123.9 (4) | C31—C30A—C29A | 133.7 (7) |
N1A—C7A—S1A | 115.0 (4) | C31—C30A—S6A | 110.4 (6) |
C8A—C7A—S1A | 121.1 (4) | C29A—C30A—S6A | 115.7 (6) |
C9—C8A—C7A | 128.0 (5) | C37—C41B—C40B | 156.6 (19) |
C9—C8A—S2A | 111.0 (4) | C37—C41B—S8B | 106.0 (11) |
C7A—C8A—S2A | 121.0 (4) | C40B—C41B—S8B | 97.4 (16) |
C5B—C9—C10 | 138.7 (12) | N2A—C17A—C16A | 113.1 (7) |
C10—C9—C8A | 110.7 (4) | N2A—C17A—C12A | 126.7 (10) |
C10—C9—H9 | 124.7 | C16A—C17A—C12A | 119.8 (10) |
C8A—C9—H9 | 124.7 | C23A—C28A—C27A | 122.5 (14) |
C11—C10—C9 | 113.5 (5) | C23A—C28A—N3A | 122.9 (14) |
C11—C10—H10 | 123.3 | C27A—C28A—N3A | 114.6 (7) |
C9—C10—H10 | 123.3 | C26—C30B—C29B | 142.0 (19) |
C10—C11—C1B | 107.3 (19) | C26—C30B—S6B | 112.7 (15) |
C10—C11—S2A | 113.9 (4) | C29B—C30B—S6B | 105.0 (14) |
C10—C11—H11 | 123.1 | C27B—S5B—C29B | 85.7 (8) |
S2A—C11—H11 | 123.1 | C27B—C28B—C23B | 117.4 (16) |
C5A—C6A—N1A | 114.5 (4) | C27B—C28B—N3B | 103.7 (14) |
C5A—C6A—C1A | 119.7 (5) | C23B—C28B—N3B | 138.8 (17) |
N1A—C6A—C1A | 125.8 (5) | C32—C31—C30A | 109.6 (6) |
C2—C1A—C6A | 119.1 (6) | C32—C31—C27B | 138.9 (8) |
C2—C1A—H1A | 120.4 | C32—C31—H31 | 125.2 |
C6A—C1A—H1A | 120.4 | C30A—C31—H31 | 125.2 |
C1A—C2—C3 | 121.5 (6) | C28B—C27B—C31 | 104.7 (12) |
C3—C2—S2B | 118.1 (8) | C28B—C27B—S5B | 126.1 (12) |
C1A—C2—H2 | 119.2 | C31—C27B—S5B | 129.2 (12) |
C3—C2—H2 | 119.2 | N4B—C40B—C41B | 144 (3) |
C7A—N1A—C6A | 110.5 (4) | N4B—C40B—S7B | 109 (2) |
C22—C21—C20 | 115.1 (5) | C41B—C40B—S7B | 107.3 (17) |
C22—C21—H21 | 122.5 | C13—C12A—C17A | 116.9 (15) |
C20—C21—H21 | 122.5 | C13—C12A—H12A | 121.6 |
C16B—C20—C21 | 133.2 (9) | C17A—C12A—H12A | 121.6 |
C21—C20—C19A | 105.8 (5) | C22—S4A—C19A | 92.3 (4) |
C21—C20—H20 | 127.1 | C13—S4B—C19B | 89.5 (9) |
C19A—C20—H20 | 127.1 | C28A—C23A—C24 | 119 (2) |
C18B—C19B—S4B | 117.0 (15) | C28A—C23A—H23A | 120.6 |
C18B—C19B—C15 | 128.7 (16) | C24—C23A—H23A | 120.6 |
S4B—C19B—C15 | 113.2 (12) | C5B—S1B—C7B | 89.3 (12) |
C14—C13—C12A | 119.6 (9) | C11—C1B—C6B | 137 (3) |
C14—C13—S4B | 121.6 (5) | C11—C1B—H1B | 111.7 |
C14—C13—H13 | 120.2 | C6B—C1B—H1B | 111.7 |
C12A—C13—H13 | 120.2 | C9—C5B—C6B | 111.8 (17) |
C13—C14—C15 | 119.6 (5) | C9—C5B—S1B | 127.1 (19) |
C13—C14—H14 | 120.2 | C6B—C5B—S1B | 121.0 (18) |
C15—C14—H14 | 120.2 | C7B—N1B—C6B | 118 (3) |
C15—C16A—C17A | 117.1 (7) | N1B—C7B—C8B | 134 (2) |
C15—C16A—S3A | 133.1 (6) | N1B—C7B—S1B | 109.1 (18) |
C17A—C16A—S3A | 109.8 (5) | C8B—C7B—S1B | 117 (2) |
C16A—C15—C14 | 125.6 (6) | C5B—C6B—C1B | 109 (2) |
C14—C15—C19B | 95.5 (8) | C5B—C6B—N1B | 102 (2) |
C16A—C15—H15 | 117.2 | C1B—C6B—N1B | 149 (3) |
C14—C15—H15 | 117.2 | C7B—C8B—C4 | 136.3 (17) |
C21—C22—C12B | 111.0 (14) | C7B—C8B—S2B | 98.1 (15) |
C21—C22—S4A | 115.9 (4) | C4—C8B—S2B | 125.5 (14) |
C21—C22—H22 | 122.1 | C2—S2B—C8B | 83.1 (10) |
C44—C43—C42—C38B | 9.0 (19) | C40B—S7B—C38B—C42 | 169 (2) |
C44—C43—C42—C41A | −0.7 (7) | C40B—S7B—C38B—C39B | 11 (3) |
C43—C42—C41A—C40A | 179.1 (8) | C44—C34B—C39B—C38B | 7 (9) |
C43—C42—C41A—S8A | 1.3 (8) | C44—C34B—C39B—N4B | −170 (4) |
C44—S8A—C41A—C40A | −179.2 (7) | C42—C38B—C39B—C34B | 9 (6) |
C44—S8A—C41A—C42 | −1.2 (7) | S7B—C38B—C39B—C34B | 168 (4) |
C42—C41A—C40A—N4A | 178.6 (8) | C42—C38B—C39B—N4B | −173 (2) |
S8A—C41A—C40A—N4A | −3.8 (11) | S7B—C38B—C39B—N4B | −14 (4) |
C42—C41A—C40A—S7A | −1.3 (12) | C40B—N4B—C39B—C34B | −172 (5) |
S8A—C41A—C40A—S7A | 176.2 (5) | C40B—N4B—C39B—C38B | 10 (4) |
C38A—S7A—C40A—N4A | −0.5 (7) | C21—C20—C16B—C17B | 4 (3) |
C38A—S7A—C40A—C41A | 179.4 (8) | C21—C20—C16B—S3B | −179.1 (9) |
C41A—C40A—N4A—C39A | −179.1 (6) | C12B—C17B—C16B—C20 | −11 (4) |
S7A—C40A—N4A—C39A | 0.8 (8) | N2B—C17B—C16B—C20 | −179.0 (13) |
C40A—N4A—C39A—C38A | −0.7 (10) | C12B—C17B—C16B—S3B | 172 (3) |
C40A—N4A—C39A—C34A | 179.6 (12) | N2B—C17B—C16B—S3B | 3 (2) |
C35—C34A—C39A—C38A | 0 (2) | C18B—S3B—C16B—C20 | −178.6 (18) |
C35—C34A—C39A—N4A | 179.6 (10) | C18B—S3B—C16B—C17B | −1.4 (16) |
C39A—C34A—C35—C36 | 0 (2) | C36—C37—C38A—C39A | −0.9 (15) |
C41B—S8B—C35—C36 | 1.5 (16) | C36—C37—C38A—S7A | 179.9 (8) |
C34A—C35—C36—C37 | 0.2 (13) | N4A—C39A—C38A—C37 | −178.9 (9) |
S8B—C35—C36—C37 | −1.4 (9) | C34A—C39A—C38A—C37 | 0.8 (17) |
C35—C36—C37—C38A | 0.4 (10) | N4A—C39A—C38A—S7A | 0.4 (11) |
C35—C36—C37—C41B | 0.3 (17) | C34A—C39A—C38A—S7A | −179.9 (11) |
C42—C43—C44—C34B | 7 (3) | C40A—S7A—C38A—C37 | 179.3 (12) |
C42—C43—C44—S8A | −0.2 (7) | C40A—S7A—C38A—C39A | 0.0 (8) |
C39B—C34B—C44—C43 | −15 (7) | N3A—C29A—C30A—C31 | −179.8 (10) |
C41A—S8A—C44—C43 | 0.9 (6) | S5A—C29A—C30A—C31 | 1.7 (10) |
C2—C3—C4—C5A | −2.3 (8) | N3A—C29A—C30A—S6A | 5.4 (12) |
C2—C3—C4—C8B | −2 (3) | S5A—C29A—C30A—S6A | −173.1 (5) |
C3—C4—C5A—C6A | 2.7 (8) | C33—S6A—C30A—C31 | −0.5 (6) |
C3—C4—C5A—S1A | −180.0 (5) | C33—S6A—C30A—C29A | 175.6 (6) |
C7A—S1A—C5A—C4 | −177.3 (6) | C36—C37—C41B—C40B | −176 (7) |
C7A—S1A—C5A—C6A | 0.3 (4) | C36—C37—C41B—S8B | 1 (2) |
C5A—S1A—C7A—N1A | −0.1 (5) | C35—S8B—C41B—C37 | −1 (2) |
C5A—S1A—C7A—C8A | 179.6 (4) | C35—S8B—C41B—C40B | 177.3 (19) |
N1A—C7A—C8A—C9 | 174.6 (5) | C18A—N2A—C17A—C16A | −2.4 (15) |
S1A—C7A—C8A—C9 | −5.0 (7) | C18A—N2A—C17A—C12A | −175 (2) |
N1A—C7A—C8A—S2A | −3.5 (7) | C15—C16A—C17A—N2A | −179.5 (8) |
S1A—C7A—C8A—S2A | 176.9 (3) | S3A—C16A—C17A—N2A | 1.3 (13) |
C11—S2A—C8A—C9 | −0.4 (4) | C15—C16A—C17A—C12A | −6 (2) |
C11—S2A—C8A—C7A | 177.9 (4) | S3A—C16A—C17A—C12A | 174.4 (17) |
C7A—C8A—C9—C10 | −177.9 (5) | C26—C27A—C28A—C23A | −2 (2) |
S2A—C8A—C9—C10 | 0.4 (5) | S5A—C27A—C28A—C23A | 179.9 (18) |
C5B—C9—C10—C11 | −2 (3) | C26—C27A—C28A—N3A | 176.4 (8) |
C8A—C9—C10—C11 | −0.1 (6) | S5A—C27A—C28A—N3A | −1.3 (12) |
C9—C10—C11—C1B | 13 (4) | C29A—N3A—C28A—C23A | 178.3 (19) |
C9—C10—C11—S2A | −0.2 (6) | C29A—N3A—C28A—C27A | −0.5 (14) |
C8A—S2A—C11—C10 | 0.4 (5) | C25—C26—C30B—C29B | 172 (3) |
C4—C5A—C6A—N1A | 177.4 (5) | C25—C26—C30B—S6B | 0.3 (17) |
S1A—C5A—C6A—N1A | −0.4 (6) | N3B—C29B—C30B—C26 | −165 (3) |
C4—C5A—C6A—C1A | −0.9 (13) | S5B—C29B—C30B—C26 | 15 (3) |
S1A—C5A—C6A—C1A | −178.7 (11) | N3B—C29B—C30B—S6B | 7 (3) |
C5A—C6A—C1A—C2 | −1 (2) | S5B—C29B—C30B—S6B | −173.2 (13) |
N1A—C6A—C1A—C2 | −179.5 (11) | C24—S6B—C30B—C26 | 1 (2) |
C6A—C1A—C2—C3 | 2 (2) | C24—S6B—C30B—C29B | −174.0 (16) |
C4—C3—C2—C1A | 0.0 (14) | N3B—C29B—S5B—C27B | 2 (2) |
C4—C3—C2—S2B | 3 (3) | C30B—C29B—S5B—C27B | −177.5 (16) |
C8A—C7A—N1A—C6A | −179.8 (4) | C33—C23B—C28B—C27B | 1 (7) |
S1A—C7A—N1A—C6A | −0.2 (6) | C33—C23B—C28B—N3B | −176 (4) |
C5A—C6A—N1A—C7A | 0.4 (7) | C29B—N3B—C28B—C27B | 4 (3) |
C1A—C6A—N1A—C7A | 178.5 (12) | C29B—N3B—C28B—C23B | −178 (4) |
C22—C21—C20—C16B | −2.5 (15) | C33—C32—C31—C30A | 0.1 (7) |
C22—C21—C20—C19A | 0.7 (7) | C33—C32—C31—C27B | −5.3 (18) |
C12A—C13—C14—C15 | 7.2 (19) | C29A—C30A—C31—C32 | −174.8 (7) |
S4B—C13—C14—C15 | −3.6 (11) | S6A—C30A—C31—C32 | 0.3 (7) |
C18A—S3A—C16A—C15 | −179.1 (7) | C23B—C28B—C27B—C31 | 0 (4) |
C18A—S3A—C16A—C17A | 0.0 (8) | N3B—C28B—C27B—C31 | 177.8 (18) |
C17A—C16A—C15—C14 | −0.7 (12) | C23B—C28B—C27B—S5B | 179 (3) |
S3A—C16A—C15—C14 | 178.3 (5) | N3B—C28B—C27B—S5B | −3 (3) |
C13—C14—C15—C16A | 0.5 (8) | C32—C31—C27B—C28B | 3 (3) |
C13—C14—C15—C19B | −2.1 (10) | C32—C31—C27B—S5B | −176.8 (11) |
C18B—C19B—C15—C14 | 174 (2) | C29B—S5B—C27B—C28B | 0 (2) |
S4B—C19B—C15—C14 | 6.4 (16) | C29B—S5B—C27B—C31 | 180 (2) |
C20—C21—C22—C12B | 8 (3) | C39B—N4B—C40B—C41B | 176 (4) |
C20—C21—C22—S4A | −2.5 (8) | C39B—N4B—C40B—S7B | −3 (3) |
C17B—C12B—C22—C21 | −18 (6) | C37—C41B—C40B—N4B | 173 (6) |
C27A—S5A—C29A—N3A | −2.5 (9) | S8B—C41B—C40B—N4B | −4 (5) |
C27A—S5A—C29A—C30A | 176.1 (6) | C37—C41B—C40B—S7B | −8 (8) |
C24—C25—C26—C27A | −1.6 (10) | S8B—C41B—C40B—S7B | 175.1 (14) |
C24—C25—C26—C30B | −1.3 (11) | C38B—S7B—C40B—N4B | −4.3 (19) |
C25—C26—C27A—C28A | 3.5 (14) | C38B—S7B—C40B—C41B | 176 (2) |
C25—C26—C27A—S5A | −179.5 (6) | C14—C13—C12A—C17A | −14 (3) |
C29A—S5A—C27A—C26 | −175.2 (10) | N2A—C17A—C12A—C13 | −174.4 (17) |
C29A—S5A—C27A—C28A | 2.0 (8) | C16A—C17A—C12A—C13 | 13 (3) |
C26—C25—C24—S6B | 2.4 (16) | C21—C22—S4A—C19A | 2.6 (7) |
C26—C25—C24—C23A | −1.3 (17) | C18A—C19A—S4A—C22 | 177.1 (7) |
C28B—C23B—C33—C32 | −4 (7) | C20—C19A—S4A—C22 | −2.1 (7) |
C23B—C33—C32—C31 | 5 (3) | C14—C13—S4B—C19B | 6.8 (15) |
S6A—C33—C32—C31 | −0.5 (7) | C18B—C19B—S4B—C13 | −176.3 (18) |
C21—C20—C19A—C18A | −178.0 (7) | C15—C19B—S4B—C13 | −7.4 (17) |
C21—C20—C19A—S4A | 1.1 (7) | C27A—C28A—C23A—C24 | 0 (4) |
C17A—N2A—C18A—C19A | −175.9 (9) | N3A—C28A—C23A—C24 | −179.0 (16) |
C17A—N2A—C18A—S3A | 2.4 (12) | C25—C24—C23A—C28A | 2 (3) |
C20—C19A—C18A—N2A | −178.7 (8) | C10—C11—C1B—C6B | −22 (11) |
S4A—C19A—C18A—N2A | 2.2 (12) | C10—C9—C5B—C6B | −5 (6) |
C20—C19A—C18A—S3A | 3.2 (11) | C10—C9—C5B—S1B | 177.5 (17) |
S4A—C19A—C18A—S3A | −175.9 (5) | C7B—S1B—C5B—C9 | −179 (4) |
C16A—S3A—C18A—N2A | −1.4 (7) | C7B—S1B—C5B—C6B | 4 (5) |
C16A—S3A—C18A—C19A | 177.0 (6) | C6B—N1B—C7B—C8B | 171 (5) |
S4B—C19B—C18B—N2B | −3 (3) | C6B—N1B—C7B—S1B | −5 (5) |
C15—C19B—C18B—N2B | −169.5 (18) | C5B—S1B—C7B—N1B | 1 (4) |
S4B—C19B—C18B—S3B | 176.0 (13) | C5B—S1B—C7B—C8B | −176 (4) |
C15—C19B—C18B—S3B | 9 (3) | C9—C5B—C6B—C1B | 0 (7) |
C16B—S3B—C18B—N2B | −0.9 (14) | S1B—C5B—C6B—C1B | 177 (5) |
C16B—S3B—C18B—C19B | −179.7 (15) | C9—C5B—C6B—N1B | 176 (4) |
C22—C12B—C17B—C16B | 19 (6) | S1B—C5B—C6B—N1B | −7 (5) |
C22—C12B—C17B—N2B | −175 (3) | C11—C1B—C6B—C5B | 15 (12) |
C19B—C18B—N2B—C17B | −178.4 (17) | C11—C1B—C6B—N1B | −157 (7) |
S3B—C18B—N2B—C17B | 3 (2) | C7B—N1B—C6B—C5B | 7 (6) |
C12B—C17B—N2B—C18B | −169 (4) | C7B—N1B—C6B—C1B | 180 (9) |
C16B—C17B—N2B—C18B | −4 (3) | N1B—C7B—C8B—C4 | −175 (5) |
C28B—N3B—C29B—C30B | 176 (2) | S1B—C7B—C8B—C4 | 2 (9) |
C28B—N3B—C29B—S5B | −4 (3) | N1B—C7B—C8B—S2B | 3 (8) |
C32—C33—S6A—C30A | 0.5 (6) | S1B—C7B—C8B—S2B | 179 (4) |
C25—C24—S6B—C30B | −1.6 (18) | C3—C4—C8B—C7B | 179 (7) |
C30A—C29A—N3A—C28A | −176.4 (7) | C3—C4—C8B—S2B | 1 (6) |
S5A—C29A—N3A—C28A | 2.1 (12) | C3—C2—S2B—C8B | −2 (4) |
C43—C42—C38B—C39B | −18 (4) | C7B—C8B—S2B—C2 | −178 (4) |
C43—C42—C38B—S7B | −176.1 (8) | C4—C8B—S2B—C2 | 0 (6) |
3Na+·C36H32O122−·C36H33O12−·C11H7NS2·2C2H6OS | F(000) = 3736 |
Mr = 1788.77 | Dx = 1.418 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54178 Å |
a = 15.4853 (5) Å | Cell parameters from 2593 reflections |
b = 32.7646 (9) Å | θ = 3.0–34.1° |
c = 16.8635 (4) Å | µ = 1.90 mm−1 |
β = 101.633 (2)° | T = 296 K |
V = 8380.3 (4) Å3 | Plate, colourless |
Z = 4 | 0.15 × 0.12 × 0.05 mm |
Bruker APEXII CCD diffractometer | 4365 reflections with I > 2σ(I) |
CCD scans | Rint = 0.156 |
Absorption correction: multi-scan (Blessing, 1995) | θmax = 66.5°, θmin = 2.7° |
Tmin = 0.737, Tmax = 0.916 | h = −18→17 |
47875 measured reflections | k = −29→38 |
14526 independent reflections | l = −19→19 |
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.101 | w = 1/[σ2(Fo2) + (0.1691P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.360 | (Δ/σ)max = 0.048 |
S = 0.95 | Δρmax = 0.61 e Å−3 |
14526 reflections | Δρmin = −0.59 e Å−3 |
1194 parameters | Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1534 restraints | Extinction coefficient: 0.00052 (9) |
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. Refined as a 2-component inversion twin. All measurements of intensity data were done at room temperature, using Cu Kα radiation from an IµS microsource with multilayer optics. The diffraction frames were recorded using APEX2 (Bruker, 2003), and raw data set treatment was performed using the programs SAINT and SADABS (Bruker, 2003). Multi-scan absorption correction has been employed to all data sets (Blessing, 1995). The crystal structures were solved by direct methods with SHELXS2014 (Sheldrick, 2015), wherein C, N, O, S and Na were readily assigned from the Fourier map. All full-matrix refinements were performed on F2 using SHELXL2014 (Sheldrick, 2015), accessed by WinGX (Farrugia, 2012) platform. Anisotropic and isotropic atomic displacement parameters were set for non-hydrogen and hydrogen atoms, respectively. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Na1 | 0.7799 (2) | 0.97697 (9) | 0.21402 (19) | 0.0636 (9) | |
O13 | 1.0265 (4) | 0.81568 (16) | 0.0361 (3) | 0.0594 (14) | |
Na3 | 0.9024 (2) | 0.80401 (9) | 0.10487 (19) | 0.0630 (9) | |
O19 | 0.8220 (4) | 0.74385 (16) | 0.1431 (3) | 0.0600 (15) | |
Na2 | 0.8299 (3) | 0.89466 (10) | 0.1262 (2) | 0.0766 (11) | |
O17 | 0.9639 (5) | 0.85677 (17) | 0.2021 (4) | 0.0771 (17) | |
O16 | 1.0207 (4) | 0.77923 (15) | 0.2077 (3) | 0.0568 (14) | |
O2W | 0.1374 (8) | 0.9749 (3) | 0.1397 (6) | 0.186 (5) | |
H2WA | 0.1750 | 0.9514 | 0.1295 | 0.280* | |
H2WB | 0.0991 | 0.9740 | 0.0855 | 0.280* | |
O20 | 0.8204 (5) | 0.80580 (19) | 0.2460 (4) | 0.0805 (18) | |
O1W | 0.5620 (7) | 0.8605 (3) | 0.2670 (6) | 0.167 (4) | |
H1WA | 0.5958 | 0.8716 | 0.3198 | 0.251* | |
H1WB | 0.5829 | 0.8320 | 0.2607 | 0.251* | |
O22 | 0.8272 (4) | 0.77961 (16) | −0.0256 (3) | 0.0616 (15) | |
O23 | 0.7590 (4) | 0.83207 (18) | 0.0680 (4) | 0.0714 (16) | |
O14 | 0.9061 (5) | 0.87475 (18) | 0.0241 (4) | 0.0786 (17) | |
O7 | 0.6240 (4) | 0.97807 (16) | 0.1870 (3) | 0.0636 (15) | |
O1 | 0.9038 (4) | 1.01783 (18) | 0.2858 (4) | 0.0719 (16) | |
O9 | 0.5850 (5) | 0.8909 (2) | 0.0576 (4) | 0.088 (2) | |
H9C | 0.6134 | 0.8804 | 0.0269 | 0.132* | |
O4 | 0.7667 (4) | 1.03043 (16) | 0.1219 (3) | 0.0656 (16) | |
O5 | 0.8769 (4) | 0.96629 (17) | 0.1224 (4) | 0.0725 (16) | |
O6 | 0.8874 (5) | 0.97622 (19) | −0.0055 (4) | 0.099 (2) | |
O10 | 0.7569 (4) | 0.96703 (16) | 0.3495 (3) | 0.0663 (16) | |
O11 | 0.7860 (5) | 0.90825 (17) | 0.2454 (4) | 0.0797 (18) | |
O12 | 0.8136 (5) | 0.86187 (19) | 0.3436 (4) | 0.095 (2) | |
H12C | 0.8188 | 0.8464 | 0.3066 | 0.142* | |
O2 | 0.9751 (6) | 0.9430 (2) | 0.3275 (5) | 0.115 (3) | |
O15 | 1.0036 (5) | 0.92294 (19) | 0.0035 (4) | 0.097 (2) | |
H15C | 0.9604 | 0.9378 | −0.0012 | 0.145* | |
C56 | 0.9810 (8) | 0.8855 (3) | 0.0166 (6) | 0.072 (3) | |
C55 | 1.0540 (7) | 0.8573 (2) | 0.0236 (6) | 0.078 (3) | |
H55A | 1.1003 | 0.8653 | 0.0687 | 0.094* | |
H55B | 1.0778 | 0.8584 | −0.0253 | 0.094* | |
C54 | 1.0787 (6) | 0.7878 (2) | 0.0027 (5) | 0.059 (2) | |
C49 | 1.0516 (7) | 0.7758 (3) | −0.0764 (5) | 0.063 (2) | |
C48 | 0.9604 (7) | 0.7871 (3) | −0.1235 (5) | 0.071 (2) | |
H48A | 0.9638 | 0.7954 | −0.1780 | 0.085* | |
H48B | 0.9371 | 0.8097 | −0.0973 | 0.085* | |
C80 | 0.8997 (7) | 0.7501 (3) | −0.1267 (5) | 0.065 (2) | |
C81 | 0.8386 (6) | 0.7462 (3) | −0.0764 (5) | 0.057 (2) | |
C76 | 0.7885 (7) | 0.7106 (3) | −0.0714 (5) | 0.066 (2) | |
C75 | 0.7362 (6) | 0.7051 (3) | −0.0078 (5) | 0.066 (2) | |
H75A | 0.6829 | 0.6900 | −0.0297 | 0.079* | |
H75B | 0.7193 | 0.7316 | 0.0099 | 0.079* | |
C71 | 0.7892 (6) | 0.6822 (3) | 0.0641 (5) | 0.057 (2) | |
C72 | 0.8332 (6) | 0.7018 (3) | 0.1333 (5) | 0.056 (2) | |
C73 | 0.7429 (7) | 0.7509 (3) | 0.1726 (6) | 0.077 (3) | |
H73A | 0.7325 | 0.7279 | 0.2056 | 0.092* | |
H73B | 0.6936 | 0.7526 | 0.1269 | 0.092* | |
C74 | 0.7465 (9) | 0.7890 (3) | 0.2214 (7) | 0.078 (3) | |
O21 | 0.6757 (5) | 0.8004 (2) | 0.2371 (5) | 0.107 (3) | |
C65 | 1.0060 (8) | 0.8450 (3) | 0.2658 (6) | 0.071 (3) | |
C64 | 1.0440 (6) | 0.8035 (2) | 0.2796 (5) | 0.065 (2) | |
H64A | 1.1076 | 0.8054 | 0.2953 | 0.078* | |
H64B | 1.0222 | 0.7905 | 0.3234 | 0.078* | |
C63 | 1.0717 (6) | 0.7429 (2) | 0.2129 (5) | 0.0519 (19) | |
C62 | 1.0402 (6) | 0.7085 (3) | 0.2450 (5) | 0.058 (2) | |
C66 | 0.9483 (6) | 0.7052 (2) | 0.2639 (5) | 0.062 (2) | |
H66A | 0.9240 | 0.7322 | 0.2681 | 0.075* | |
H66B | 0.9510 | 0.6911 | 0.3150 | 0.075* | |
C67 | 0.8904 (6) | 0.6814 (2) | 0.1952 (5) | 0.055 (2) | |
C82 | 0.7548 (7) | 0.8055 (3) | −0.0644 (5) | 0.074 (3) | |
H82A | 0.7070 | 0.7886 | −0.0930 | 0.088* | |
H82B | 0.7743 | 0.8230 | −0.1036 | 0.088* | |
C83 | 0.7229 (7) | 0.8306 (3) | −0.0041 (6) | 0.070 (2) | |
O24 | 0.6513 (5) | 0.8503 (2) | −0.0341 (4) | 0.099 (3) | |
C53 | 1.1560 (7) | 0.7734 (3) | 0.0517 (6) | 0.063 (2) | |
C57 | 1.1796 (6) | 0.7806 (3) | 0.1429 (5) | 0.068 (2) | |
H57A | 1.2428 | 0.7846 | 0.1595 | 0.081* | |
H57B | 1.1504 | 0.8051 | 0.1564 | 0.081* | |
C58 | 1.1519 (6) | 0.7449 (3) | 0.1868 (5) | 0.060 (2) | |
C59 | 1.2061 (7) | 0.7097 (3) | 0.1977 (5) | 0.071 (3) | |
H59 | 1.2603 | 0.7099 | 0.1818 | 0.085* | |
C60 | 1.1786 (7) | 0.6755 (3) | 0.2316 (6) | 0.077 (3) | |
H60 | 1.2149 | 0.6527 | 0.2394 | 0.093* | |
C61 | 1.0981 (7) | 0.6743 (3) | 0.2544 (5) | 0.074 (3) | |
H61 | 1.0810 | 0.6504 | 0.2766 | 0.089* | |
C52 | 1.2124 (7) | 0.7497 (3) | 0.0162 (6) | 0.075 (3) | |
H52 | 1.2658 | 0.7405 | 0.0466 | 0.090* | |
C51 | 1.1873 (7) | 0.7399 (3) | −0.0658 (6) | 0.081 (3) | |
H51 | 1.2249 | 0.7246 | −0.0906 | 0.098* | |
C50 | 1.1079 (7) | 0.7526 (3) | −0.1101 (5) | 0.072 (3) | |
H50 | 1.0920 | 0.7452 | −0.1644 | 0.087* | |
C79 | 0.9051 (7) | 0.7176 (3) | −0.1797 (5) | 0.078 (3) | |
H79 | 0.9430 | 0.7191 | −0.2160 | 0.093* | |
C78 | 0.8539 (7) | 0.6836 (3) | −0.1775 (6) | 0.082 (3) | |
H78 | 0.8572 | 0.6624 | −0.2135 | 0.099* | |
C77 | 0.7985 (7) | 0.6795 (3) | −0.1246 (6) | 0.078 (3) | |
H77 | 0.7669 | 0.6554 | −0.1242 | 0.093* | |
C70 | 0.7962 (7) | 0.6396 (3) | 0.0617 (6) | 0.072 (3) | |
H70 | 0.7667 | 0.6253 | 0.0166 | 0.087* | |
C69 | 0.8463 (7) | 0.6189 (3) | 0.1254 (6) | 0.071 (3) | |
H69 | 0.8482 | 0.5905 | 0.1247 | 0.086* | |
C68 | 0.8932 (7) | 0.6397 (3) | 0.1894 (6) | 0.071 (3) | |
H68 | 0.9285 | 0.6252 | 0.2310 | 0.085* | |
C38 | 0.6273 (7) | 0.9224 (3) | 0.0924 (6) | 0.066 (2) | |
C37 | 0.5779 (7) | 0.9427 (3) | 0.1492 (6) | 0.071 (3) | |
H37A | 0.5201 | 0.9508 | 0.1196 | 0.085* | |
H37B | 0.5697 | 0.9234 | 0.1907 | 0.085* | |
C36 | 0.5629 (6) | 1.0070 (3) | 0.2041 (5) | 0.058 (2) | |
C35 | 0.5321 (6) | 1.0037 (3) | 0.2746 (6) | 0.065 (2) | |
C39 | 0.5705 (6) | 0.9728 (3) | 0.3411 (5) | 0.071 (2) | |
H39A | 0.5963 | 0.9501 | 0.3171 | 0.085* | |
H39B | 0.5234 | 0.9621 | 0.3654 | 0.085* | |
C40 | 0.6414 (7) | 0.9926 (3) | 0.4074 (5) | 0.066 (2) | |
C45 | 0.7299 (7) | 0.9918 (3) | 0.4076 (5) | 0.064 (2) | |
C44 | 0.7933 (7) | 1.0127 (3) | 0.4628 (6) | 0.064 (2) | |
C12 | 0.8874 (6) | 1.0162 (3) | 0.4516 (6) | 0.076 (3) | |
H12A | 0.9015 | 0.9929 | 0.4211 | 0.091* | |
H12B | 0.9270 | 1.0161 | 0.5040 | 0.091* | |
C13 | 0.9003 (6) | 1.0554 (3) | 0.4067 (6) | 0.074 (3) | |
C18 | 0.9001 (6) | 1.0555 (3) | 0.3243 (6) | 0.068 (2) | |
C19 | 0.9910 (7) | 1.0084 (3) | 0.2743 (7) | 0.084 (3) | |
H19A | 1.0339 | 1.0244 | 0.3114 | 0.101* | |
H19B | 0.9961 | 1.0154 | 0.2195 | 0.101* | |
C20 | 1.0092 (8) | 0.9644 (4) | 0.2888 (7) | 0.087 (3) | |
O3 | 1.0766 (6) | 0.9497 (2) | 0.2612 (6) | 0.132 (3) | |
H3C | 1.0985 | 0.9680 | 0.2384 | 0.198* | |
C31 | 0.5350 (6) | 1.0372 (3) | 0.1467 (6) | 0.062 (2) | |
C30 | 0.5773 (6) | 1.0435 (3) | 0.0756 (5) | 0.070 (2) | |
H30A | 0.5327 | 1.0504 | 0.0284 | 0.083* | |
H30B | 0.6058 | 1.0184 | 0.0640 | 0.083* | |
C26 | 0.6458 (7) | 1.0778 (3) | 0.0932 (5) | 0.062 (2) | |
C27 | 0.7353 (7) | 1.0705 (3) | 0.1196 (5) | 0.062 (2) | |
C28 | 0.7960 (7) | 1.0206 (3) | 0.0479 (5) | 0.077 (3) | |
H28A | 0.8259 | 1.0441 | 0.0311 | 0.093* | |
H28B | 0.7450 | 1.0148 | 0.0056 | 0.093* | |
C29 | 0.8574 (7) | 0.9844 (3) | 0.0576 (6) | 0.076 (3) | |
C22 | 0.7953 (7) | 1.1009 (3) | 0.1451 (6) | 0.075 (3) | |
C21 | 0.8886 (6) | 1.0929 (3) | 0.1882 (6) | 0.076 (2) | |
H21A | 0.9265 | 1.1141 | 0.1743 | 0.091* | |
H21B | 0.9080 | 1.0670 | 0.1698 | 0.091* | |
C16 | 0.8996 (7) | 1.1287 (3) | 0.3229 (8) | 0.091 (3) | |
H16 | 0.8971 | 1.1534 | 0.2955 | 0.109* | |
C15 | 0.9053 (7) | 1.1283 (3) | 0.4058 (8) | 0.094 (3) | |
H15 | 0.9101 | 1.1529 | 0.4339 | 0.112* | |
C14 | 0.9039 (7) | 1.0928 (3) | 0.4467 (7) | 0.089 (3) | |
H14 | 0.9053 | 1.0933 | 0.5021 | 0.106* | |
C46 | 0.7787 (7) | 0.9272 (3) | 0.3804 (5) | 0.071 (3) | |
H46A | 0.7323 | 0.9174 | 0.4065 | 0.086* | |
H46B | 0.8328 | 0.9284 | 0.4211 | 0.086* | |
C47 | 0.7906 (7) | 0.8975 (3) | 0.3148 (6) | 0.075 (3) | |
C34 | 0.4638 (7) | 1.0294 (3) | 0.2864 (6) | 0.076 (3) | |
H34 | 0.4410 | 1.0273 | 0.3332 | 0.091* | |
C33 | 0.4311 (7) | 1.0576 (3) | 0.2285 (6) | 0.079 (3) | |
H33 | 0.3836 | 1.0737 | 0.2348 | 0.095* | |
C32 | 0.4671 (7) | 1.0623 (3) | 0.1614 (6) | 0.074 (3) | |
H32 | 0.4458 | 1.0828 | 0.1246 | 0.089* | |
C41 | 0.6148 (7) | 1.0157 (3) | 0.4697 (6) | 0.075 (3) | |
H41 | 0.5553 | 1.0180 | 0.4711 | 0.090* | |
C42 | 0.6763 (8) | 1.0343 (3) | 0.5275 (6) | 0.075 (3) | |
H42 | 0.6590 | 1.0476 | 0.5704 | 0.091* | |
C43 | 0.7647 (7) | 1.0335 (3) | 0.5227 (6) | 0.075 (3) | |
H43 | 0.8054 | 1.0476 | 0.5612 | 0.090* | |
C23 | 0.7642 (8) | 1.1421 (3) | 0.1352 (6) | 0.080 (3) | |
H23 | 0.8031 | 1.1637 | 0.1500 | 0.096* | |
C24 | 0.6768 (8) | 1.1496 (3) | 0.1036 (6) | 0.081 (3) | |
H24 | 0.6575 | 1.1764 | 0.0946 | 0.097* | |
C25 | 0.6182 (7) | 1.1186 (3) | 0.0853 (5) | 0.070 (3) | |
H25 | 0.5588 | 1.1245 | 0.0673 | 0.084* | |
C17 | 0.8977 (6) | 1.0916 (3) | 0.2796 (7) | 0.074 (2) | |
O8 | 0.6991 (5) | 0.93465 (19) | 0.0826 (4) | 0.0787 (17) | |
O18 | 1.0286 (5) | 0.86660 (19) | 0.3316 (4) | 0.101 (3) | |
H18C | 1.0076 | 0.8896 | 0.3239 | 0.151* | |
S1S1 | 0.3331 (5) | 0.9132 (2) | 0.1262 (4) | 0.1557 (18) | 0.682 (2) |
C2S | 0.3441 (12) | 0.9276 (4) | 0.2356 (9) | 0.216 (7) | |
H2S1 | 0.4054 | 0.9307 | 0.2600 | 0.323* | 0.682 (2) |
H2S2 | 0.3139 | 0.9529 | 0.2394 | 0.323* | 0.682 (2) |
H2S3 | 0.3187 | 0.9066 | 0.2633 | 0.323* | 0.682 (2) |
H2S4 | 0.3849 | 0.9153 | 0.2796 | 0.323* | 0.318 (2) |
H2S5 | 0.3756 | 0.9449 | 0.2053 | 0.323* | 0.318 (2) |
H2S6 | 0.3018 | 0.9436 | 0.2567 | 0.323* | 0.318 (2) |
C1S | 0.3705 (12) | 0.8624 (4) | 0.1223 (9) | 0.203 (6) | |
H1S1 | 0.4338 | 0.8622 | 0.1313 | 0.305* | 0.682 (2) |
H1S2 | 0.3515 | 0.8465 | 0.1633 | 0.305* | 0.682 (2) |
H1S3 | 0.3467 | 0.8510 | 0.0700 | 0.305* | 0.682 (2) |
H1S4 | 0.4100 | 0.8467 | 0.1620 | 0.305* | 0.318 (2) |
H1S5 | 0.3402 | 0.8446 | 0.0806 | 0.305* | 0.318 (2) |
H1S6 | 0.4036 | 0.8823 | 0.0989 | 0.305* | 0.318 (2) |
C4S | 0.0170 (8) | 0.6763 (2) | 0.0130 (7) | 0.111 (4) | |
H4S1 | 0.0323 | 0.6892 | 0.0650 | 0.167* | 0.536 (3) |
H4S2 | 0.0175 | 0.6962 | −0.0287 | 0.167* | 0.536 (3) |
H4S3 | −0.0407 | 0.6645 | 0.0064 | 0.167* | 0.536 (3) |
H4S4 | −0.0141 | 0.6802 | 0.0562 | 0.167* | 0.464 (3) |
H4S5 | 0.0767 | 0.6856 | 0.0298 | 0.167* | 0.464 (3) |
H4S6 | −0.0115 | 0.6915 | −0.0336 | 0.167* | 0.464 (3) |
C3S | 0.0874 (10) | 0.5926 (3) | 0.0608 (9) | 0.185 (6) | |
H3S1 | 0.1091 | 0.5981 | 0.1172 | 0.277* | 0.536 (3) |
H3S2 | 0.0261 | 0.5854 | 0.0522 | 0.277* | 0.536 (3) |
H3S3 | 0.1201 | 0.5704 | 0.0441 | 0.277* | 0.536 (3) |
H3S4 | 0.0631 | 0.5909 | 0.1087 | 0.277* | 0.464 (3) |
H3S5 | 0.0929 | 0.5657 | 0.0399 | 0.277* | 0.464 (3) |
H3S6 | 0.1444 | 0.6052 | 0.0737 | 0.277* | 0.464 (3) |
O2S | 0.0638 (10) | 0.6206 (3) | −0.0755 (6) | 0.242 (6) | |
S2S1 | 0.0995 (6) | 0.6350 (3) | 0.0054 (6) | 0.1557 (18) | 0.536 (3) |
S2S2 | 0.0171 (6) | 0.6221 (2) | −0.0127 (5) | 0.121 (3) | 0.464 (3) |
S2B | 0.3804 (15) | 0.6137 (4) | 0.2850 (5) | 0.099 (3) | 0.516 (3) |
S2A | 0.489 (2) | 0.7443 (6) | 0.1382 (6) | 0.104 (3) | 0.484 (3) |
C3 | 0.2938 (8) | 0.5534 (4) | 0.2120 (9) | 0.120 (4) | |
H3 | 0.2632 | 0.5289 | 0.2080 | 0.144* | |
C2 | 0.3307 (8) | 0.5712 (4) | 0.2866 (8) | 0.108 (3) | |
H2 | 0.3319 | 0.5588 | 0.3364 | 0.130* | |
C4 | 0.3066 (8) | 0.5758 (4) | 0.1420 (8) | 0.109 (3) | |
H4 | 0.2869 | 0.5621 | 0.0934 | 0.131* | |
C10 | 0.4826 (9) | 0.7532 (4) | −0.0157 (8) | 0.117 (4) | |
H10 | 0.4946 | 0.7657 | −0.0619 | 0.140* | |
C9 | 0.5091 (8) | 0.7693 (4) | 0.0593 (7) | 0.110 (4) | |
H9 | 0.5384 | 0.7942 | 0.0661 | 0.132* | |
C11 | 0.4357 (9) | 0.7162 (5) | −0.0186 (7) | 0.115 (4) | |
H11 | 0.4099 | 0.7007 | −0.0634 | 0.137* | |
S1B | 0.3602 (16) | 0.6471 (5) | 0.0315 (8) | 0.095 (3) | 0.516 (3) |
S1A | 0.3521 (19) | 0.6337 (5) | 0.0475 (9) | 0.121 (4) | 0.484 (3) |
C5A | 0.341 (2) | 0.6117 (7) | 0.1332 (13) | 0.109 (6) | 0.484 (3) |
C6A | 0.372 (2) | 0.6286 (7) | 0.2073 (13) | 0.089 (5) | 0.484 (3) |
C1A | 0.365 (6) | 0.6093 (14) | 0.2774 (16) | 0.103 (8) | 0.484 (3) |
H1A | 0.3858 | 0.6237 | 0.3250 | 0.124* | 0.484 (3) |
C5B | 0.4156 (16) | 0.6915 (6) | 0.0324 (11) | 0.080 (4) | 0.516 (3) |
C6B | 0.4452 (18) | 0.7070 (6) | 0.1113 (10) | 0.077 (4) | 0.516 (3) |
N1A | 0.411 (2) | 0.6639 (7) | 0.1871 (11) | 0.084 (5) | 0.484 (3) |
C8B | 0.360 (2) | 0.6125 (7) | 0.1836 (10) | 0.090 (5) | 0.516 (3) |
C1B | 0.491 (6) | 0.7443 (17) | 0.1220 (15) | 0.090 (7) | 0.516 (3) |
H1B | 0.5104 | 0.7532 | 0.1749 | 0.108* | 0.516 (3) |
C7B | 0.3815 (14) | 0.6473 (6) | 0.1345 (10) | 0.079 (4) | 0.516 (3) |
C7A | 0.4068 (16) | 0.6726 (6) | 0.1084 (11) | 0.083 (4) | 0.484 (3) |
N1B | 0.4261 (19) | 0.6800 (6) | 0.1712 (10) | 0.073 (4) | 0.516 (3) |
C8A | 0.438 (2) | 0.7083 (7) | 0.0699 (10) | 0.090 (5) | 0.484 (3) |
O1S | 0.2327 (8) | 0.9115 (5) | 0.1115 (9) | 0.244 (6) | |
S1S2 | 0.2888 (9) | 0.8890 (4) | 0.1715 (9) | 0.1557 (18) | 0.318 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Na1 | 0.074 (2) | 0.0561 (19) | 0.063 (2) | 0.0048 (17) | 0.0180 (18) | 0.0056 (15) |
O13 | 0.072 (4) | 0.049 (3) | 0.060 (3) | 0.004 (3) | 0.019 (3) | 0.001 (3) |
Na3 | 0.070 (2) | 0.0554 (18) | 0.062 (2) | 0.0074 (17) | 0.0108 (17) | −0.0017 (16) |
O19 | 0.070 (4) | 0.051 (3) | 0.062 (4) | 0.000 (3) | 0.022 (3) | −0.004 (3) |
Na2 | 0.085 (3) | 0.061 (2) | 0.090 (3) | 0.0057 (19) | 0.032 (2) | −0.0043 (18) |
O17 | 0.103 (5) | 0.056 (3) | 0.072 (4) | 0.006 (3) | 0.017 (3) | −0.007 (3) |
O16 | 0.074 (4) | 0.048 (3) | 0.049 (3) | 0.002 (3) | 0.013 (3) | −0.008 (2) |
O2W | 0.269 (14) | 0.164 (9) | 0.150 (9) | 0.064 (9) | 0.100 (9) | 0.030 (7) |
O20 | 0.099 (5) | 0.066 (4) | 0.077 (4) | 0.009 (4) | 0.019 (4) | −0.012 (3) |
O1W | 0.224 (12) | 0.131 (8) | 0.168 (9) | 0.034 (8) | 0.090 (8) | 0.029 (7) |
O22 | 0.069 (4) | 0.061 (3) | 0.054 (3) | 0.017 (3) | 0.010 (3) | −0.002 (3) |
O23 | 0.083 (4) | 0.070 (3) | 0.061 (3) | 0.013 (3) | 0.013 (3) | −0.006 (3) |
O14 | 0.084 (5) | 0.063 (4) | 0.092 (4) | 0.010 (3) | 0.024 (4) | −0.002 (3) |
O7 | 0.070 (4) | 0.051 (3) | 0.069 (4) | 0.000 (3) | 0.012 (3) | −0.009 (3) |
O1 | 0.071 (4) | 0.066 (3) | 0.079 (4) | 0.008 (3) | 0.015 (3) | −0.009 (3) |
O9 | 0.078 (5) | 0.092 (5) | 0.090 (5) | 0.012 (4) | 0.007 (4) | −0.029 (4) |
O4 | 0.083 (4) | 0.053 (3) | 0.066 (4) | 0.014 (3) | 0.029 (3) | 0.005 (3) |
O5 | 0.086 (4) | 0.064 (3) | 0.070 (4) | 0.014 (3) | 0.024 (3) | 0.012 (3) |
O6 | 0.150 (7) | 0.080 (5) | 0.080 (4) | 0.035 (5) | 0.054 (5) | 0.013 (4) |
O10 | 0.089 (5) | 0.051 (3) | 0.059 (3) | 0.009 (3) | 0.017 (3) | 0.010 (3) |
O11 | 0.120 (6) | 0.056 (3) | 0.065 (4) | 0.011 (3) | 0.023 (4) | 0.006 (3) |
O12 | 0.152 (7) | 0.063 (4) | 0.069 (4) | 0.022 (4) | 0.021 (4) | 0.004 (3) |
O2 | 0.175 (9) | 0.067 (5) | 0.120 (7) | 0.015 (5) | 0.071 (6) | 0.012 (4) |
O15 | 0.107 (6) | 0.060 (4) | 0.135 (6) | 0.010 (4) | 0.050 (5) | 0.014 (4) |
C56 | 0.088 (7) | 0.064 (5) | 0.071 (6) | 0.006 (5) | 0.029 (6) | 0.004 (5) |
C55 | 0.084 (7) | 0.052 (5) | 0.103 (8) | 0.002 (5) | 0.031 (6) | 0.008 (5) |
C54 | 0.072 (6) | 0.047 (5) | 0.062 (5) | 0.008 (4) | 0.024 (4) | 0.005 (4) |
C49 | 0.084 (6) | 0.058 (5) | 0.050 (5) | 0.016 (5) | 0.020 (4) | 0.008 (4) |
C48 | 0.098 (6) | 0.064 (5) | 0.053 (5) | 0.014 (5) | 0.024 (5) | 0.009 (5) |
C80 | 0.079 (6) | 0.066 (5) | 0.051 (5) | 0.017 (4) | 0.015 (4) | 0.005 (4) |
C81 | 0.058 (6) | 0.062 (5) | 0.048 (5) | 0.020 (4) | 0.000 (4) | 0.000 (4) |
C76 | 0.070 (7) | 0.063 (5) | 0.061 (5) | 0.007 (5) | 0.003 (5) | −0.003 (4) |
C75 | 0.062 (7) | 0.061 (5) | 0.071 (5) | −0.006 (5) | 0.005 (4) | −0.007 (4) |
C71 | 0.050 (6) | 0.051 (4) | 0.072 (5) | 0.000 (4) | 0.018 (4) | −0.010 (4) |
C72 | 0.055 (6) | 0.049 (4) | 0.066 (5) | −0.002 (4) | 0.021 (4) | −0.003 (4) |
C73 | 0.085 (7) | 0.066 (6) | 0.090 (7) | 0.003 (5) | 0.041 (6) | −0.008 (5) |
C74 | 0.093 (7) | 0.062 (6) | 0.088 (8) | 0.014 (6) | 0.041 (6) | 0.007 (5) |
O21 | 0.119 (6) | 0.087 (5) | 0.135 (7) | 0.017 (5) | 0.072 (6) | 0.002 (5) |
C65 | 0.108 (8) | 0.049 (5) | 0.061 (5) | 0.002 (5) | 0.026 (5) | −0.012 (4) |
C64 | 0.082 (7) | 0.055 (5) | 0.056 (5) | 0.001 (5) | 0.013 (4) | −0.011 (4) |
C63 | 0.064 (5) | 0.047 (4) | 0.041 (5) | 0.001 (4) | 0.001 (4) | −0.011 (4) |
C62 | 0.077 (5) | 0.053 (5) | 0.041 (5) | −0.002 (4) | 0.006 (4) | 0.001 (4) |
C66 | 0.090 (6) | 0.050 (5) | 0.048 (5) | −0.003 (5) | 0.017 (4) | 0.007 (4) |
C67 | 0.072 (6) | 0.043 (4) | 0.057 (5) | 0.001 (4) | 0.028 (4) | −0.005 (4) |
C82 | 0.081 (7) | 0.081 (6) | 0.055 (5) | 0.035 (5) | 0.006 (5) | −0.005 (5) |
C83 | 0.079 (7) | 0.074 (6) | 0.059 (5) | 0.014 (5) | 0.021 (4) | −0.003 (5) |
O24 | 0.104 (6) | 0.107 (5) | 0.074 (5) | 0.054 (5) | −0.010 (4) | −0.018 (4) |
C53 | 0.066 (6) | 0.062 (6) | 0.065 (5) | 0.000 (4) | 0.019 (4) | −0.005 (4) |
C57 | 0.066 (7) | 0.071 (6) | 0.066 (5) | 0.007 (5) | 0.013 (4) | 0.001 (5) |
C58 | 0.059 (6) | 0.062 (5) | 0.057 (5) | 0.003 (4) | 0.002 (5) | −0.003 (4) |
C59 | 0.069 (6) | 0.075 (6) | 0.066 (6) | 0.014 (5) | 0.003 (5) | −0.007 (5) |
C60 | 0.089 (7) | 0.072 (6) | 0.065 (6) | 0.020 (6) | 0.003 (6) | 0.002 (5) |
C61 | 0.104 (7) | 0.053 (5) | 0.061 (6) | 0.011 (5) | 0.005 (6) | 0.002 (5) |
C52 | 0.062 (6) | 0.088 (7) | 0.077 (6) | 0.010 (5) | 0.017 (5) | −0.004 (5) |
C51 | 0.097 (8) | 0.086 (7) | 0.069 (6) | 0.029 (6) | 0.035 (6) | −0.002 (6) |
C50 | 0.092 (7) | 0.084 (7) | 0.047 (5) | 0.013 (6) | 0.027 (5) | 0.005 (5) |
C79 | 0.097 (8) | 0.084 (6) | 0.053 (6) | 0.018 (5) | 0.017 (5) | −0.011 (5) |
C78 | 0.094 (9) | 0.082 (6) | 0.069 (7) | 0.022 (6) | 0.012 (5) | −0.011 (6) |
C77 | 0.086 (8) | 0.076 (6) | 0.065 (6) | 0.007 (6) | 0.002 (5) | −0.018 (5) |
C70 | 0.071 (7) | 0.050 (5) | 0.097 (7) | 0.000 (5) | 0.018 (5) | −0.010 (5) |
C69 | 0.073 (8) | 0.048 (5) | 0.093 (7) | 0.006 (5) | 0.017 (5) | −0.009 (4) |
C68 | 0.093 (8) | 0.053 (5) | 0.069 (6) | 0.008 (5) | 0.024 (5) | 0.002 (4) |
C38 | 0.078 (6) | 0.059 (6) | 0.060 (6) | 0.012 (5) | 0.011 (5) | −0.001 (4) |
C37 | 0.082 (6) | 0.058 (5) | 0.074 (6) | −0.015 (5) | 0.021 (5) | −0.014 (4) |
C36 | 0.060 (5) | 0.052 (5) | 0.064 (5) | −0.003 (4) | 0.014 (4) | −0.004 (4) |
C35 | 0.067 (6) | 0.056 (5) | 0.076 (5) | −0.007 (4) | 0.022 (4) | 0.000 (4) |
C39 | 0.086 (7) | 0.055 (5) | 0.079 (6) | −0.010 (5) | 0.035 (5) | 0.006 (4) |
C40 | 0.091 (6) | 0.053 (5) | 0.059 (5) | −0.010 (5) | 0.030 (4) | 0.012 (4) |
C45 | 0.083 (5) | 0.058 (5) | 0.055 (5) | 0.005 (5) | 0.020 (5) | 0.004 (4) |
C44 | 0.076 (6) | 0.061 (6) | 0.059 (5) | 0.011 (5) | 0.019 (4) | 0.004 (4) |
C12 | 0.066 (6) | 0.088 (6) | 0.070 (6) | 0.009 (6) | 0.004 (5) | −0.004 (5) |
C13 | 0.058 (6) | 0.078 (5) | 0.085 (6) | −0.001 (5) | 0.011 (6) | −0.013 (5) |
C18 | 0.051 (6) | 0.067 (5) | 0.083 (5) | −0.002 (5) | 0.009 (5) | −0.014 (4) |
C19 | 0.071 (6) | 0.074 (6) | 0.110 (8) | 0.013 (5) | 0.029 (6) | 0.007 (6) |
C20 | 0.089 (8) | 0.075 (7) | 0.100 (9) | 0.014 (6) | 0.030 (7) | −0.010 (6) |
O3 | 0.102 (7) | 0.107 (6) | 0.195 (9) | 0.031 (5) | 0.050 (6) | −0.006 (6) |
C31 | 0.069 (6) | 0.049 (5) | 0.069 (6) | −0.004 (4) | 0.016 (5) | 0.003 (4) |
C30 | 0.078 (6) | 0.062 (5) | 0.066 (6) | 0.003 (5) | 0.008 (5) | 0.008 (5) |
C26 | 0.079 (6) | 0.058 (5) | 0.054 (5) | 0.004 (4) | 0.023 (5) | 0.008 (4) |
C27 | 0.082 (5) | 0.053 (4) | 0.055 (5) | 0.012 (4) | 0.023 (5) | −0.001 (4) |
C28 | 0.111 (9) | 0.064 (6) | 0.063 (6) | 0.023 (5) | 0.030 (6) | 0.007 (4) |
C29 | 0.101 (7) | 0.061 (5) | 0.071 (5) | 0.016 (5) | 0.033 (5) | 0.008 (4) |
C22 | 0.077 (6) | 0.059 (5) | 0.097 (7) | 0.006 (4) | 0.035 (5) | 0.012 (5) |
C21 | 0.067 (6) | 0.063 (6) | 0.109 (6) | 0.002 (5) | 0.042 (5) | 0.002 (5) |
C16 | 0.068 (7) | 0.071 (6) | 0.138 (8) | −0.014 (6) | 0.033 (8) | −0.022 (6) |
C15 | 0.071 (8) | 0.078 (6) | 0.138 (8) | −0.014 (6) | 0.033 (8) | −0.047 (7) |
C14 | 0.070 (7) | 0.092 (6) | 0.110 (8) | −0.013 (7) | 0.031 (7) | −0.041 (6) |
C46 | 0.089 (8) | 0.065 (5) | 0.061 (5) | 0.010 (5) | 0.018 (5) | 0.007 (4) |
C47 | 0.103 (8) | 0.052 (4) | 0.073 (5) | 0.011 (5) | 0.028 (6) | 0.006 (4) |
C34 | 0.074 (7) | 0.072 (6) | 0.085 (7) | −0.001 (5) | 0.027 (6) | −0.004 (5) |
C33 | 0.063 (7) | 0.080 (7) | 0.098 (8) | 0.002 (5) | 0.023 (6) | 0.003 (5) |
C32 | 0.072 (7) | 0.064 (6) | 0.086 (7) | 0.007 (5) | 0.013 (5) | 0.008 (5) |
C41 | 0.087 (7) | 0.070 (7) | 0.076 (6) | 0.001 (5) | 0.033 (5) | 0.014 (5) |
C42 | 0.107 (8) | 0.063 (6) | 0.066 (6) | 0.006 (6) | 0.041 (6) | 0.002 (5) |
C43 | 0.095 (7) | 0.078 (7) | 0.053 (5) | 0.006 (6) | 0.014 (5) | 0.004 (4) |
C23 | 0.089 (6) | 0.051 (5) | 0.110 (8) | −0.005 (5) | 0.044 (6) | 0.008 (5) |
C24 | 0.097 (7) | 0.053 (5) | 0.102 (8) | 0.010 (5) | 0.043 (7) | 0.006 (5) |
C25 | 0.079 (7) | 0.065 (5) | 0.068 (6) | 0.008 (4) | 0.017 (5) | 0.005 (5) |
C17 | 0.052 (6) | 0.067 (5) | 0.108 (6) | −0.004 (5) | 0.033 (5) | −0.006 (5) |
O8 | 0.085 (4) | 0.077 (4) | 0.077 (4) | 0.007 (3) | 0.021 (3) | −0.005 (3) |
O18 | 0.154 (8) | 0.068 (4) | 0.074 (4) | 0.013 (5) | 0.009 (5) | −0.022 (4) |
S1S1 | 0.153 (4) | 0.142 (4) | 0.188 (4) | 0.001 (3) | 0.072 (4) | 0.032 (3) |
C2S | 0.285 (18) | 0.154 (12) | 0.216 (11) | −0.038 (12) | 0.072 (11) | −0.042 (10) |
C1S | 0.308 (17) | 0.154 (10) | 0.186 (14) | 0.041 (11) | 0.139 (12) | 0.023 (10) |
C4S | 0.143 (10) | 0.082 (6) | 0.109 (9) | −0.010 (6) | 0.026 (8) | −0.011 (6) |
C3S | 0.235 (17) | 0.133 (9) | 0.176 (11) | 0.000 (10) | 0.015 (11) | 0.045 (9) |
O2S | 0.436 (18) | 0.169 (9) | 0.149 (7) | 0.085 (11) | 0.129 (9) | 0.008 (7) |
S2S1 | 0.153 (4) | 0.142 (4) | 0.188 (4) | 0.001 (3) | 0.072 (4) | 0.032 (3) |
S2S2 | 0.149 (8) | 0.079 (4) | 0.141 (6) | 0.023 (5) | 0.043 (5) | −0.027 (4) |
S2B | 0.089 (9) | 0.110 (5) | 0.099 (4) | 0.009 (4) | 0.018 (5) | 0.000 (4) |
S2A | 0.116 (7) | 0.116 (6) | 0.082 (4) | 0.005 (5) | 0.027 (6) | −0.003 (4) |
C3 | 0.082 (9) | 0.116 (9) | 0.163 (10) | 0.001 (7) | 0.023 (9) | −0.019 (7) |
C2 | 0.077 (9) | 0.107 (8) | 0.137 (8) | 0.013 (6) | 0.014 (7) | 0.000 (7) |
C4 | 0.074 (9) | 0.121 (8) | 0.132 (7) | 0.009 (7) | 0.017 (7) | −0.034 (7) |
C10 | 0.119 (11) | 0.141 (10) | 0.093 (6) | 0.037 (8) | 0.026 (8) | 0.027 (7) |
C9 | 0.113 (10) | 0.128 (8) | 0.096 (7) | 0.025 (7) | 0.035 (8) | 0.014 (6) |
C11 | 0.095 (10) | 0.153 (10) | 0.098 (6) | 0.026 (8) | 0.026 (7) | −0.001 (6) |
S1B | 0.094 (7) | 0.114 (8) | 0.071 (5) | 0.012 (6) | 0.007 (5) | −0.022 (4) |
S1A | 0.126 (10) | 0.141 (11) | 0.084 (6) | 0.008 (9) | −0.007 (8) | −0.046 (6) |
C5A | 0.094 (15) | 0.111 (12) | 0.111 (9) | 0.016 (10) | −0.006 (13) | −0.021 (10) |
C6A | 0.070 (13) | 0.103 (12) | 0.088 (8) | 0.021 (11) | 0.006 (11) | −0.019 (8) |
C1A | 0.077 (19) | 0.116 (14) | 0.115 (10) | 0.008 (14) | 0.017 (15) | −0.006 (11) |
C5B | 0.075 (12) | 0.091 (11) | 0.075 (8) | 0.037 (8) | 0.017 (10) | −0.022 (7) |
C6B | 0.069 (12) | 0.092 (10) | 0.069 (8) | 0.027 (8) | 0.009 (11) | −0.011 (8) |
N1A | 0.078 (13) | 0.105 (14) | 0.072 (7) | 0.025 (11) | 0.021 (10) | −0.028 (8) |
C8B | 0.071 (12) | 0.109 (11) | 0.088 (7) | 0.019 (10) | 0.010 (12) | −0.011 (8) |
C1B | 0.091 (17) | 0.103 (14) | 0.076 (10) | 0.010 (12) | 0.016 (17) | −0.011 (11) |
C7B | 0.074 (11) | 0.093 (10) | 0.073 (7) | 0.027 (8) | 0.024 (9) | −0.033 (7) |
C7A | 0.075 (12) | 0.102 (10) | 0.066 (8) | 0.032 (9) | −0.001 (10) | −0.025 (7) |
N1B | 0.069 (12) | 0.080 (11) | 0.073 (8) | 0.034 (9) | 0.020 (9) | −0.014 (7) |
C8A | 0.076 (12) | 0.107 (10) | 0.094 (9) | 0.039 (9) | 0.030 (13) | −0.013 (9) |
O1S | 0.141 (8) | 0.279 (13) | 0.303 (13) | 0.014 (9) | 0.020 (9) | 0.071 (10) |
S1S2 | 0.153 (4) | 0.142 (4) | 0.188 (4) | 0.001 (3) | 0.072 (4) | 0.032 (3) |
Na1—O11 | 2.310 (7) | C35—C39 | 1.539 (12) |
Na1—O4 | 2.323 (6) | C39—C40 | 1.543 (12) |
Na1—O7 | 2.365 (7) | C39—H39A | 0.9700 |
Na1—O5 | 2.388 (7) | C39—H39B | 0.9700 |
Na1—O10 | 2.404 (6) | C40—C45 | 1.370 (13) |
Na1—O1 | 2.450 (7) | C40—C41 | 1.421 (12) |
Na1—O8 | 2.699 (7) | C45—C44 | 1.391 (12) |
Na1—C47 | 3.096 (10) | C44—C43 | 1.364 (12) |
Na1—C29 | 3.120 (11) | C44—C12 | 1.510 (12) |
Na1—Na2 | 3.245 (5) | C12—C13 | 1.524 (13) |
O13—C54 | 1.411 (9) | C12—H12A | 0.9700 |
O13—C55 | 1.457 (9) | C12—H12B | 0.9700 |
O13—Na3 | 2.465 (7) | C13—C14 | 1.393 (12) |
Na3—O23 | 2.368 (7) | C13—C18 | 1.390 (12) |
Na3—O16 | 2.396 (6) | C18—C17 | 1.399 (12) |
Na3—O22 | 2.408 (6) | C19—C20 | 1.481 (13) |
Na3—O17 | 2.440 (7) | C19—H19A | 0.9700 |
Na3—O19 | 2.486 (6) | C19—H19B | 0.9700 |
Na3—O14 | 2.695 (7) | C20—O3 | 1.316 (12) |
Na3—O20 | 2.917 (7) | O3—H3C | 0.8200 |
Na3—Na2 | 3.221 (5) | C31—C32 | 1.395 (12) |
O19—C72 | 1.402 (9) | C31—C30 | 1.493 (12) |
O19—C73 | 1.430 (10) | C30—C26 | 1.535 (12) |
Na2—O11 | 2.291 (7) | C30—H30A | 0.9700 |
Na2—O14 | 2.367 (8) | C30—H30B | 0.9700 |
Na2—O8 | 2.400 (8) | C26—C27 | 1.388 (12) |
Na2—O23 | 2.437 (7) | C26—C25 | 1.401 (11) |
Na2—O5 | 2.462 (7) | C27—C22 | 1.369 (13) |
Na2—O17 | 2.532 (8) | C28—C29 | 1.508 (12) |
O17—C65 | 1.203 (10) | C28—H28A | 0.9700 |
O16—C63 | 1.421 (9) | C28—H28B | 0.9700 |
O16—C64 | 1.434 (9) | C22—C23 | 1.432 (12) |
O2W—H2WA | 1.0017 | C22—C21 | 1.503 (13) |
O2W—H2WB | 0.9839 | C21—C17 | 1.520 (13) |
O20—C74 | 1.262 (12) | C21—H21A | 0.9700 |
O1W—H1WA | 1.0051 | C21—H21B | 0.9700 |
O1W—H1WB | 0.9991 | C16—C15 | 1.382 (14) |
O22—C81 | 1.423 (9) | C16—C17 | 1.415 (13) |
O22—C82 | 1.452 (9) | C16—H16 | 0.9300 |
O23—C83 | 1.232 (10) | C15—C14 | 1.357 (14) |
O14—C56 | 1.244 (11) | C15—H15 | 0.9300 |
O7—C36 | 1.410 (10) | C14—H14 | 0.9300 |
O7—C37 | 1.441 (9) | C46—C47 | 1.513 (12) |
O1—C18 | 1.401 (10) | C46—H46A | 0.9700 |
O1—C19 | 1.436 (10) | C46—H46B | 0.9700 |
O9—C38 | 1.298 (11) | C34—C33 | 1.364 (12) |
O9—H9C | 0.8200 | C34—H34 | 0.9300 |
O4—C27 | 1.398 (9) | C33—C32 | 1.368 (12) |
O4—C28 | 1.447 (9) | C33—H33 | 0.9300 |
O5—C29 | 1.227 (10) | C32—H32 | 0.9300 |
O6—C29 | 1.274 (10) | C41—C42 | 1.362 (13) |
O10—C45 | 1.400 (10) | C41—H41 | 0.9300 |
O10—C46 | 1.421 (9) | C42—C43 | 1.388 (13) |
O11—C47 | 1.210 (10) | C42—H42 | 0.9300 |
O12—C47 | 1.287 (10) | C43—H43 | 0.9300 |
O12—H12C | 0.8200 | C23—C24 | 1.373 (13) |
O2—C20 | 1.155 (12) | C23—H23 | 0.9300 |
O15—C56 | 1.305 (10) | C24—C25 | 1.355 (13) |
O15—H15C | 0.8200 | C24—H24 | 0.9300 |
C56—C55 | 1.447 (13) | C25—H25 | 0.9300 |
C55—H55A | 0.9700 | O18—H18C | 0.8200 |
C55—H55B | 0.9700 | S1S1—O1S | 1.525 (11) |
C54—C49 | 1.374 (11) | S1S1—C1S | 1.769 (13) |
C54—C53 | 1.391 (12) | S1S1—C2S | 1.878 (14) |
C49—C50 | 1.364 (12) | C2S—S1S2 | 1.769 (14) |
C49—C48 | 1.521 (12) | C2S—H2S1 | 0.9600 |
C48—C80 | 1.527 (12) | C2S—H2S2 | 0.9600 |
C48—H48A | 0.9700 | C2S—H2S3 | 0.9600 |
C48—H48B | 0.9700 | C2S—H2S4 | 0.9600 |
C80—C81 | 1.397 (12) | C2S—H2S5 | 0.9600 |
C80—C79 | 1.404 (11) | C2S—H2S6 | 0.9600 |
C81—C76 | 1.412 (12) | C1S—S1S2 | 1.864 (14) |
C76—C77 | 1.388 (12) | C1S—H1S1 | 0.9600 |
C76—C75 | 1.481 (12) | C1S—H1S2 | 0.9600 |
C75—C71 | 1.519 (11) | C1S—H1S3 | 0.9600 |
C75—H75A | 0.9700 | C1S—H1S4 | 0.9600 |
C75—H75B | 0.9700 | C1S—H1S5 | 0.9600 |
C71—C72 | 1.385 (11) | C1S—H1S6 | 0.9600 |
C71—C70 | 1.400 (11) | C4S—S2S2 | 1.827 (9) |
C72—C67 | 1.397 (11) | C4S—S2S1 | 1.880 (12) |
C73—C74 | 1.489 (13) | C4S—H4S1 | 0.9600 |
C73—H73A | 0.9700 | C4S—H4S2 | 0.9600 |
C73—H73B | 0.9700 | C4S—H4S3 | 0.9600 |
C74—O21 | 1.237 (12) | C4S—H4S4 | 0.9600 |
C65—O18 | 1.302 (10) | C4S—H4S5 | 0.9600 |
C65—C64 | 1.482 (12) | C4S—H4S6 | 0.9600 |
C64—H64A | 0.9700 | C3S—S2S1 | 1.706 (13) |
C64—H64B | 0.9700 | C3S—S2S2 | 1.764 (11) |
C63—C62 | 1.382 (11) | C3S—H3S1 | 0.9600 |
C63—C58 | 1.402 (12) | C3S—H3S2 | 0.9600 |
C62—C61 | 1.422 (12) | C3S—H3S3 | 0.9600 |
C62—C66 | 1.523 (12) | C3S—H3S4 | 0.9600 |
C66—C67 | 1.528 (11) | C3S—H3S5 | 0.9600 |
C66—H66A | 0.9700 | C3S—H3S6 | 0.9600 |
C66—H66B | 0.9700 | O2S—S2S2 | 1.398 (8) |
C67—C68 | 1.369 (11) | O2S—S2S1 | 1.444 (9) |
C82—C83 | 1.469 (11) | S2B—C2 | 1.592 (15) |
C82—H82A | 0.9700 | S2B—C8B | 1.676 (15) |
C82—H82B | 0.9700 | S2A—C9 | 1.648 (16) |
C83—O24 | 1.294 (11) | S2A—C8A | 1.722 (16) |
C53—C52 | 1.392 (12) | C3—C2 | 1.400 (15) |
C53—C57 | 1.525 (11) | C3—C4 | 1.437 (16) |
C57—C58 | 1.492 (12) | C3—H3 | 0.9300 |
C57—H57A | 0.9700 | C2—C1A | 1.376 (18) |
C57—H57B | 0.9700 | C2—H2 | 0.9300 |
C58—C59 | 1.416 (11) | C4—C5A | 1.309 (17) |
C59—C60 | 1.365 (12) | C4—C8B | 1.542 (16) |
C59—H59 | 0.9300 | C4—H4 | 0.9300 |
C60—C61 | 1.379 (13) | C10—C9 | 1.355 (15) |
C60—H60 | 0.9300 | C10—C11 | 1.409 (16) |
C61—H61 | 0.9300 | C10—H10 | 0.9300 |
C52—C51 | 1.397 (12) | C9—C1B | 1.414 (18) |
C52—H52 | 0.9300 | C9—H9 | 0.9300 |
C51—C50 | 1.367 (13) | C11—C5B | 1.27 (2) |
C51—H51 | 0.9300 | C11—C8A | 1.507 (16) |
C50—H50 | 0.9300 | C11—H11 | 0.9300 |
C79—C78 | 1.374 (13) | S1B—C5B | 1.69 (3) |
C79—H79 | 0.9300 | S1B—C7B | 1.702 (16) |
C78—C77 | 1.362 (13) | S1A—C5A | 1.66 (3) |
C78—H78 | 0.9300 | S1A—C7A | 1.745 (17) |
C77—H77 | 0.9300 | C5A—C6A | 1.364 (17) |
C70—C69 | 1.371 (12) | C6A—C1A | 1.367 (18) |
C70—H70 | 0.9300 | C6A—N1A | 1.376 (17) |
C69—C68 | 1.358 (12) | C1A—H1A | 0.9300 |
C69—H69 | 0.9300 | C5B—C6B | 1.412 (16) |
C68—H68 | 0.9300 | C6B—C1B | 1.401 (18) |
C38—O8 | 1.224 (11) | C6B—N1B | 1.418 (16) |
C38—C37 | 1.496 (12) | N1A—C7A | 1.346 (17) |
C37—H37A | 0.9700 | C8B—C7B | 1.49 (2) |
C37—H37B | 0.9700 | C1B—H1B | 0.9300 |
C36—C35 | 1.372 (11) | C7B—N1B | 1.355 (16) |
C36—C31 | 1.391 (11) | C7A—C8A | 1.47 (3) |
C35—C34 | 1.396 (12) | O1S—S1S2 | 1.404 (13) |
O11—Na1—O4 | 151.9 (3) | C79—C78—H78 | 118.6 |
O11—Na1—O7 | 93.0 (3) | C78—C77—C76 | 121.1 (10) |
O4—Na1—O7 | 84.9 (2) | C78—C77—H77 | 119.4 |
O11—Na1—O5 | 90.2 (2) | C76—C77—H77 | 119.4 |
O4—Na1—O5 | 70.1 (2) | C69—C70—C71 | 120.3 (9) |
O7—Na1—O5 | 128.9 (2) | C69—C70—H70 | 119.8 |
O11—Na1—O10 | 70.0 (2) | C71—C70—H70 | 119.8 |
O4—Na1—O10 | 136.7 (2) | C68—C69—C70 | 120.1 (9) |
O7—Na1—O10 | 81.0 (2) | C68—C69—H69 | 120.0 |
O5—Na1—O10 | 145.9 (3) | C70—C69—H69 | 120.0 |
O11—Na1—O1 | 115.3 (3) | C69—C68—C67 | 122.6 (9) |
O4—Na1—O1 | 82.7 (2) | C69—C68—H68 | 118.7 |
O7—Na1—O1 | 139.0 (2) | C67—C68—H68 | 118.7 |
O5—Na1—O1 | 82.4 (2) | O8—C38—O9 | 126.1 (9) |
O10—Na1—O1 | 81.7 (2) | O8—C38—C37 | 122.4 (9) |
O11—Na1—O8 | 71.2 (2) | O9—C38—C37 | 111.5 (9) |
O4—Na1—O8 | 82.8 (2) | O7—C37—C38 | 111.7 (8) |
O7—Na1—O8 | 64.1 (2) | O7—C37—H37A | 109.3 |
O5—Na1—O8 | 69.0 (2) | C38—C37—H37A | 109.3 |
O10—Na1—O8 | 125.3 (2) | O7—C37—H37B | 109.3 |
O1—Na1—O8 | 150.9 (3) | C38—C37—H37B | 109.3 |
O11—Na1—C47 | 19.8 (2) | H37A—C37—H37B | 107.9 |
O4—Na1—C47 | 171.6 (3) | C35—C36—C31 | 123.1 (9) |
O7—Na1—C47 | 93.3 (3) | C35—C36—O7 | 119.2 (8) |
O5—Na1—C47 | 105.1 (3) | C31—C36—O7 | 117.6 (8) |
O10—Na1—C47 | 50.7 (2) | C36—C35—C34 | 118.7 (9) |
O1—Na1—C47 | 103.8 (3) | C36—C35—C39 | 122.2 (9) |
O8—Na1—C47 | 89.0 (3) | C34—C35—C39 | 119.0 (9) |
O11—Na1—C29 | 105.4 (3) | C35—C39—C40 | 111.3 (7) |
O4—Na1—C29 | 51.1 (2) | C35—C39—H39A | 109.4 |
O7—Na1—C29 | 112.8 (3) | C40—C39—H39A | 109.4 |
O5—Na1—C29 | 20.8 (2) | C35—C39—H39B | 109.4 |
O10—Na1—C29 | 165.9 (3) | C40—C39—H39B | 109.4 |
O1—Na1—C29 | 88.8 (3) | H39A—C39—H39B | 108.0 |
O8—Na1—C29 | 62.6 (3) | C45—C40—C41 | 116.6 (10) |
C47—Na1—C29 | 122.9 (3) | C45—C40—C39 | 124.0 (9) |
O11—Na1—Na2 | 44.92 (18) | C41—C40—C39 | 119.3 (10) |
O4—Na1—Na2 | 108.57 (18) | C40—C45—C44 | 124.3 (9) |
O7—Na1—Na2 | 104.66 (18) | C40—C45—O10 | 116.7 (9) |
O5—Na1—Na2 | 48.99 (16) | C44—C45—O10 | 119.0 (9) |
O10—Na1—Na2 | 114.56 (18) | C43—C44—C45 | 116.8 (10) |
O1—Na1—Na2 | 116.4 (2) | C43—C44—C12 | 121.4 (10) |
O8—Na1—Na2 | 46.53 (17) | C45—C44—C12 | 121.4 (9) |
C47—Na1—Na2 | 63.9 (2) | C44—C12—C13 | 110.7 (8) |
C29—Na1—Na2 | 60.76 (19) | C44—C12—H12A | 109.5 |
C54—O13—C55 | 109.9 (6) | C13—C12—H12A | 109.5 |
C54—O13—Na3 | 130.6 (5) | C44—C12—H12B | 109.5 |
C55—O13—Na3 | 119.5 (5) | C13—C12—H12B | 109.5 |
O23—Na3—O16 | 149.4 (2) | H12A—C12—H12B | 108.1 |
O23—Na3—O22 | 68.5 (2) | C14—C13—C18 | 118.3 (10) |
O16—Na3—O22 | 135.0 (2) | C14—C13—C12 | 119.8 (10) |
O23—Na3—O17 | 96.9 (2) | C18—C13—C12 | 121.6 (9) |
O16—Na3—O17 | 67.4 (2) | C13—C18—C17 | 122.4 (9) |
O22—Na3—O17 | 154.2 (2) | C13—C18—O1 | 118.0 (9) |
O23—Na3—O13 | 126.5 (2) | C17—C18—O1 | 119.6 (9) |
O16—Na3—O13 | 80.7 (2) | O1—C19—C20 | 109.9 (9) |
O22—Na3—O13 | 84.3 (2) | O1—C19—H19A | 109.7 |
O17—Na3—O13 | 88.3 (2) | C20—C19—H19A | 109.7 |
O23—Na3—O19 | 83.3 (2) | O1—C19—H19B | 109.7 |
O16—Na3—O19 | 83.9 (2) | C20—C19—H19B | 109.7 |
O22—Na3—O19 | 78.4 (2) | H19A—C19—H19B | 108.2 |
O17—Na3—O19 | 122.4 (2) | O2—C20—O3 | 117.7 (11) |
O13—Na3—O19 | 136.4 (2) | O2—C20—C19 | 126.2 (11) |
O23—Na3—O14 | 69.4 (2) | O3—C20—C19 | 115.8 (11) |
O16—Na3—O14 | 124.5 (2) | C20—O3—H3C | 109.5 |
O22—Na3—O14 | 83.1 (2) | C32—C31—C36 | 115.8 (9) |
O17—Na3—O14 | 71.6 (2) | C32—C31—C30 | 122.1 (8) |
O13—Na3—O14 | 62.0 (2) | C36—C31—C30 | 122.1 (9) |
O19—Na3—O14 | 151.2 (3) | C31—C30—C26 | 110.1 (7) |
O23—Na3—O20 | 70.5 (2) | C31—C30—H30A | 109.6 |
O16—Na3—O20 | 79.1 (2) | C26—C30—H30A | 109.6 |
O22—Na3—O20 | 122.8 (2) | C31—C30—H30B | 109.6 |
O17—Na3—O20 | 67.2 (2) | C26—C30—H30B | 109.6 |
O13—Na3—O20 | 152.9 (2) | H30A—C30—H30B | 108.2 |
O19—Na3—O20 | 58.68 (19) | C27—C26—C25 | 117.4 (9) |
O14—Na3—O20 | 116.9 (2) | C27—C26—C30 | 122.8 (8) |
O23—Na3—Na2 | 48.83 (17) | C25—C26—C30 | 119.7 (9) |
O16—Na3—Na2 | 117.65 (18) | C22—C27—C26 | 123.1 (9) |
O22—Na3—Na2 | 107.03 (18) | C22—C27—O4 | 117.6 (9) |
O17—Na3—Na2 | 50.88 (19) | C26—C27—O4 | 119.3 (9) |
O13—Na3—Na2 | 103.40 (17) | O4—C28—C29 | 112.5 (7) |
O19—Na3—Na2 | 119.86 (19) | O4—C28—H28A | 109.1 |
O14—Na3—Na2 | 46.12 (16) | C29—C28—H28A | 109.1 |
O20—Na3—Na2 | 70.79 (15) | O4—C28—H28B | 109.1 |
C72—O19—C73 | 109.7 (6) | C29—C28—H28B | 109.1 |
C72—O19—Na3 | 131.8 (5) | H28A—C28—H28B | 107.8 |
C73—O19—Na3 | 118.1 (5) | O5—C29—O6 | 125.2 (9) |
O11—Na2—O14 | 166.3 (3) | O5—C29—C28 | 120.9 (9) |
O11—Na2—O8 | 77.4 (3) | O6—C29—C28 | 113.8 (9) |
O14—Na2—O8 | 116.1 (3) | O6—C29—Na1 | 163.3 (7) |
O11—Na2—O23 | 109.1 (3) | C28—C29—Na1 | 79.1 (5) |
O14—Na2—O23 | 74.0 (2) | C27—C22—C23 | 117.2 (10) |
O8—Na2—O23 | 93.0 (3) | C27—C22—C21 | 123.4 (9) |
O11—Na2—O5 | 88.8 (2) | C23—C22—C21 | 119.2 (10) |
O14—Na2—O5 | 92.9 (2) | C22—C21—C17 | 112.3 (8) |
O8—Na2—O5 | 73.0 (2) | C22—C21—H21A | 109.1 |
O23—Na2—O5 | 154.6 (3) | C17—C21—H21A | 109.1 |
O11—Na2—O17 | 90.6 (3) | C22—C21—H21B | 109.1 |
O14—Na2—O17 | 75.8 (2) | C17—C21—H21B | 109.1 |
O8—Na2—O17 | 167.8 (3) | H21A—C21—H21B | 107.9 |
O23—Na2—O17 | 92.7 (2) | C15—C16—C17 | 120.4 (11) |
O5—Na2—O17 | 105.3 (2) | C15—C16—H16 | 119.8 |
O11—Na2—Na3 | 116.7 (2) | C17—C16—H16 | 119.8 |
O14—Na2—Na3 | 55.14 (17) | C14—C15—C16 | 121.1 (11) |
O8—Na2—Na3 | 139.5 (2) | C14—C15—H15 | 119.5 |
O23—Na2—Na3 | 46.99 (17) | C16—C15—H15 | 119.5 |
O5—Na2—Na3 | 139.9 (2) | C15—C14—C13 | 120.8 (11) |
O17—Na2—Na3 | 48.37 (16) | C15—C14—H14 | 119.6 |
O11—Na2—Na1 | 45.40 (16) | C13—C14—H14 | 119.6 |
O14—Na2—Na1 | 139.5 (2) | O10—C46—C47 | 112.2 (7) |
O8—Na2—Na1 | 54.68 (17) | O10—C46—H46A | 109.2 |
O23—Na2—Na1 | 138.9 (2) | C47—C46—H46A | 109.2 |
O5—Na2—Na1 | 47.04 (16) | O10—C46—H46B | 109.2 |
O17—Na2—Na1 | 115.09 (19) | C47—C46—H46B | 109.2 |
Na3—Na2—Na1 | 159.75 (16) | H46A—C46—H46B | 107.9 |
C65—O17—Na3 | 116.2 (6) | O11—C47—O12 | 126.0 (9) |
C65—O17—Na2 | 148.2 (7) | O11—C47—C46 | 121.9 (8) |
Na3—O17—Na2 | 80.8 (2) | O12—C47—C46 | 111.8 (9) |
C63—O16—C64 | 111.7 (6) | O12—C47—Na1 | 162.0 (7) |
C63—O16—Na3 | 131.5 (4) | C46—C47—Na1 | 81.9 (5) |
C64—O16—Na3 | 116.7 (5) | C33—C34—C35 | 119.3 (10) |
H2WA—O2W—H2WB | 94.6 | C33—C34—H34 | 120.4 |
C74—O20—Na3 | 103.7 (6) | C35—C34—H34 | 120.4 |
H1WA—O1W—H1WB | 108.2 | C34—C33—C32 | 120.9 (10) |
C81—O22—C82 | 110.8 (6) | C34—C33—H33 | 119.6 |
C81—O22—Na3 | 135.2 (5) | C32—C33—H33 | 119.5 |
C82—O22—Na3 | 113.9 (5) | C33—C32—C31 | 121.9 (10) |
C83—O23—Na3 | 117.3 (6) | C33—C32—H32 | 119.1 |
C83—O23—Na2 | 120.6 (6) | C31—C32—H32 | 119.1 |
Na3—O23—Na2 | 84.2 (2) | C42—C41—C40 | 120.2 (10) |
C56—O14—Na2 | 127.4 (7) | C42—C41—H41 | 119.9 |
C56—O14—Na3 | 114.3 (6) | C40—C41—H41 | 119.9 |
Na2—O14—Na3 | 78.7 (2) | C41—C42—C43 | 120.4 (10) |
C36—O7—C37 | 109.9 (7) | C41—C42—H42 | 119.8 |
C36—O7—Na1 | 132.2 (5) | C43—C42—H42 | 119.8 |
C37—O7—Na1 | 117.9 (5) | C44—C43—C42 | 121.6 (10) |
C18—O1—C19 | 112.3 (7) | C44—C43—H43 | 119.2 |
C18—O1—Na1 | 127.5 (5) | C42—C43—H43 | 119.2 |
C19—O1—Na1 | 118.7 (6) | C24—C23—C22 | 119.8 (10) |
C38—O9—H9C | 109.5 | C24—C23—H23 | 120.1 |
C27—O4—C28 | 110.7 (6) | C22—C23—H23 | 120.1 |
C27—O4—Na1 | 135.2 (5) | C25—C24—C23 | 121.1 (10) |
C28—O4—Na1 | 114.1 (5) | C25—C24—H24 | 119.5 |
C29—O5—Na1 | 115.6 (6) | C23—C24—H24 | 119.5 |
C29—O5—Na2 | 117.7 (6) | C24—C25—C26 | 121.0 (10) |
Na1—O5—Na2 | 84.0 (2) | C24—C25—H25 | 119.5 |
C45—O10—C46 | 111.0 (6) | C26—C25—H25 | 119.5 |
C45—O10—Na1 | 135.1 (5) | C18—C17—C16 | 116.9 (10) |
C46—O10—Na1 | 113.8 (5) | C18—C17—C21 | 123.8 (9) |
C47—O11—Na2 | 145.2 (7) | C16—C17—C21 | 119.2 (10) |
C47—O11—Na1 | 119.8 (6) | C38—O8—Na2 | 120.8 (6) |
Na2—O11—Na1 | 89.7 (2) | C38—O8—Na1 | 109.9 (6) |
C47—O12—H12C | 109.5 | Na2—O8—Na1 | 78.8 (2) |
C56—O15—H15C | 109.5 | C65—O18—H18C | 109.5 |
O14—C56—O15 | 124.9 (10) | O1S—S1S1—C1S | 106.9 (9) |
O14—C56—C55 | 122.6 (9) | O1S—S1S1—C2S | 93.2 (9) |
O15—C56—C55 | 112.5 (10) | C1S—S1S1—C2S | 107.9 (7) |
C56—C55—O13 | 111.3 (8) | S1S1—C2S—H2S1 | 109.5 |
C56—C55—H55A | 109.4 | S1S1—C2S—H2S2 | 109.5 |
O13—C55—H55A | 109.4 | H2S1—C2S—H2S2 | 109.5 |
C56—C55—H55B | 109.4 | S1S1—C2S—H2S3 | 109.5 |
O13—C55—H55B | 109.4 | H2S1—C2S—H2S3 | 109.5 |
H55A—C55—H55B | 108.0 | H2S2—C2S—H2S3 | 109.5 |
C49—C54—C53 | 122.5 (9) | S1S2—C2S—H2S4 | 109.5 |
C49—C54—O13 | 119.1 (9) | S1S2—C2S—H2S5 | 109.5 |
C53—C54—O13 | 118.4 (8) | H2S4—C2S—H2S5 | 109.5 |
C50—C49—C54 | 117.9 (10) | S1S2—C2S—H2S6 | 109.5 |
C50—C49—C48 | 121.6 (9) | H2S4—C2S—H2S6 | 109.5 |
C54—C49—C48 | 120.5 (8) | H2S5—C2S—H2S6 | 109.5 |
C49—C48—C80 | 109.0 (7) | S1S1—C1S—H1S1 | 109.5 |
C49—C48—H48A | 109.9 | S1S1—C1S—H1S2 | 109.5 |
C80—C48—H48A | 109.9 | H1S1—C1S—H1S2 | 109.5 |
C49—C48—H48B | 109.9 | S1S1—C1S—H1S3 | 109.5 |
C80—C48—H48B | 109.9 | H1S1—C1S—H1S3 | 109.5 |
H48A—C48—H48B | 108.3 | H1S2—C1S—H1S3 | 109.5 |
C81—C80—C79 | 116.9 (9) | S1S2—C1S—H1S4 | 109.5 |
C81—C80—C48 | 122.6 (8) | S1S2—C1S—H1S5 | 109.5 |
C79—C80—C48 | 120.5 (9) | H1S4—C1S—H1S5 | 109.5 |
C80—C81—C76 | 124.0 (8) | S1S2—C1S—H1S6 | 109.5 |
C80—C81—O22 | 118.4 (8) | H1S4—C1S—H1S6 | 109.5 |
C76—C81—O22 | 117.6 (8) | H1S5—C1S—H1S6 | 109.5 |
C77—C76—C81 | 115.8 (9) | S2S1—C4S—H4S1 | 109.5 |
C77—C76—C75 | 121.8 (9) | S2S1—C4S—H4S2 | 109.5 |
C81—C76—C75 | 122.1 (8) | H4S1—C4S—H4S2 | 109.5 |
C76—C75—C71 | 110.7 (8) | S2S1—C4S—H4S3 | 109.5 |
C76—C75—H75A | 109.5 | H4S1—C4S—H4S3 | 109.5 |
C71—C75—H75A | 109.5 | H4S2—C4S—H4S3 | 109.5 |
C76—C75—H75B | 109.5 | S2S2—C4S—H4S4 | 109.5 |
C71—C75—H75B | 109.5 | S2S2—C4S—H4S5 | 109.5 |
H75A—C75—H75B | 108.1 | H4S4—C4S—H4S5 | 109.5 |
C72—C71—C70 | 117.4 (9) | S2S2—C4S—H4S6 | 109.5 |
C72—C71—C75 | 122.4 (8) | H4S4—C4S—H4S6 | 109.5 |
C70—C71—C75 | 120.1 (8) | H4S5—C4S—H4S6 | 109.5 |
C71—C72—C67 | 122.4 (8) | S2S1—C3S—H3S1 | 109.5 |
C71—C72—O19 | 120.3 (8) | S2S1—C3S—H3S2 | 109.5 |
C67—C72—O19 | 117.2 (8) | H3S1—C3S—H3S2 | 109.5 |
O19—C73—C74 | 112.8 (8) | S2S1—C3S—H3S3 | 109.5 |
O19—C73—H73A | 109.0 | H3S1—C3S—H3S3 | 109.5 |
C74—C73—H73A | 109.0 | H3S2—C3S—H3S3 | 109.5 |
O19—C73—H73B | 109.0 | S2S2—C3S—H3S4 | 109.5 |
C74—C73—H73B | 109.0 | S2S2—C3S—H3S5 | 109.5 |
H73A—C73—H73B | 107.8 | H3S4—C3S—H3S5 | 109.5 |
O21—C74—O20 | 125.5 (11) | S2S2—C3S—H3S6 | 109.5 |
O21—C74—C73 | 115.8 (11) | H3S4—C3S—H3S6 | 109.5 |
O20—C74—C73 | 118.6 (10) | H3S5—C3S—H3S6 | 109.5 |
O17—C65—O18 | 126.3 (9) | O2S—S2S1—C3S | 100.8 (8) |
O17—C65—C64 | 124.1 (9) | O2S—S2S1—C4S | 99.4 (8) |
O18—C65—C64 | 109.6 (9) | C3S—S2S1—C4S | 113.4 (7) |
O16—C64—C65 | 110.6 (7) | O2S—S2S2—C3S | 99.9 (9) |
O16—C64—H64A | 109.5 | O2S—S2S2—C4S | 103.7 (8) |
C65—C64—H64A | 109.5 | C3S—S2S2—C4S | 113.3 (6) |
O16—C64—H64B | 109.5 | C2—S2B—C8B | 90.2 (9) |
C65—C64—H64B | 109.5 | C9—S2A—C8A | 86.3 (9) |
H64A—C64—H64B | 108.1 | C2—C3—C4 | 115.3 (12) |
C62—C63—C58 | 124.5 (8) | C2—C3—H3 | 122.3 |
C62—C63—O16 | 118.2 (8) | C4—C3—H3 | 122.3 |
C58—C63—O16 | 117.3 (8) | C1A—C2—C3 | 111.9 (16) |
C63—C62—C61 | 115.0 (9) | C3—C2—S2B | 117.3 (11) |
C63—C62—C66 | 123.8 (8) | C1A—C2—H2 | 124.1 |
C61—C62—C66 | 121.0 (8) | C3—C2—H2 | 124.1 |
C62—C66—C67 | 107.9 (7) | C5A—C4—C3 | 132.5 (15) |
C62—C66—H66A | 110.1 | C3—C4—C8B | 99.9 (11) |
C67—C66—H66A | 110.1 | C5A—C4—H4 | 113.7 |
C62—C66—H66B | 110.1 | C3—C4—H4 | 113.7 |
C67—C66—H66B | 110.1 | C9—C10—C11 | 115.1 (12) |
H66A—C66—H66B | 108.4 | C9—C10—H10 | 122.4 |
C68—C67—C72 | 116.7 (9) | C11—C10—H10 | 122.4 |
C68—C67—C66 | 122.7 (9) | C10—C9—C1B | 113.8 (15) |
C72—C67—C66 | 120.6 (7) | C10—C9—S2A | 119.3 (11) |
O22—C82—C83 | 110.6 (7) | C10—C9—H9 | 120.4 |
O22—C82—H82A | 109.5 | S2A—C9—H9 | 120.4 |
C83—C82—H82A | 109.5 | C5B—C11—C10 | 136.3 (15) |
O22—C82—H82B | 109.5 | C10—C11—C8A | 101.7 (12) |
C83—C82—H82B | 109.5 | C10—C11—H11 | 129.1 |
H82A—C82—H82B | 108.1 | C8A—C11—H11 | 129.1 |
O23—C83—O24 | 123.3 (9) | C5B—S1B—C7B | 89.6 (12) |
O23—C83—C82 | 123.8 (10) | C5A—S1A—C7A | 86.0 (13) |
O24—C83—C82 | 112.9 (9) | C4—C5A—C6A | 109.9 (18) |
C52—C53—C54 | 118.2 (9) | C4—C5A—S1A | 127.4 (18) |
C52—C53—C57 | 118.4 (9) | C6A—C5A—S1A | 122.6 (17) |
C54—C53—C57 | 123.3 (8) | C5A—C6A—C1A | 121.8 (19) |
C58—C57—C53 | 110.2 (7) | C5A—C6A—N1A | 102.1 (17) |
C58—C57—H57A | 109.6 | C1A—C6A—N1A | 136 (2) |
C53—C57—H57A | 109.6 | C6A—C1A—C2 | 128 (2) |
C58—C57—H57B | 109.6 | C6A—C1A—H1A | 115.9 |
C53—C57—H57B | 109.6 | C2—C1A—H1A | 115.9 |
H57A—C57—H57B | 108.1 | C11—C5B—C6B | 109.5 (17) |
C63—C58—C59 | 117.4 (9) | C11—C5B—S1B | 137.7 (15) |
C63—C58—C57 | 123.7 (8) | C6B—C5B—S1B | 112.7 (16) |
C59—C58—C57 | 118.7 (9) | C5B—C6B—C1B | 119.6 (18) |
C60—C59—C58 | 119.8 (10) | C5B—C6B—N1B | 111.8 (16) |
C60—C59—H59 | 120.1 | C1B—C6B—N1B | 128.6 (17) |
C58—C59—H59 | 120.1 | C7A—N1A—C6A | 119 (2) |
C59—C60—C61 | 121.1 (10) | C7B—C8B—C4 | 120.3 (13) |
C59—C60—H60 | 119.4 | C7B—C8B—S2B | 122.1 (12) |
C61—C60—H60 | 119.4 | C4—C8B—S2B | 117.2 (12) |
C60—C61—C62 | 122.1 (10) | C6B—C1B—C9 | 126 (2) |
C60—C61—H61 | 119.0 | C6B—C1B—H1B | 117.2 |
C62—C61—H61 | 119.0 | C9—C1B—H1B | 117.2 |
C53—C52—C51 | 118.7 (10) | N1B—C7B—C8B | 120.4 (15) |
C53—C52—H52 | 120.7 | N1B—C7B—S1B | 116.5 (16) |
C51—C52—H52 | 120.7 | C8B—C7B—S1B | 123.0 (13) |
C50—C51—C52 | 120.8 (9) | N1A—C7A—C8A | 130.7 (18) |
C50—C51—H51 | 119.6 | N1A—C7A—S1A | 110.2 (17) |
C52—C51—H51 | 119.6 | C8A—C7A—S1A | 119.1 (14) |
C51—C50—C49 | 121.4 (9) | C7B—N1B—C6B | 109.2 (16) |
C51—C50—H50 | 119.3 | C7A—C8A—C11 | 129.1 (15) |
C49—C50—H50 | 119.3 | C7A—C8A—S2A | 113.3 (13) |
C78—C79—C80 | 119.3 (10) | C11—C8A—S2A | 117.6 (13) |
C78—C79—H79 | 120.4 | O1S—S1S2—C2S | 102.5 (12) |
C80—C79—H79 | 120.4 | O1S—S1S2—C1S | 107.5 (12) |
C77—C78—C79 | 122.8 (10) | C2S—S1S2—C1S | 108.5 (9) |
C77—C78—H78 | 118.6 | ||
Na2—O14—C56—O15 | −63.3 (13) | C44—C12—C13—C18 | −99.6 (11) |
Na3—O14—C56—O15 | −157.6 (8) | C14—C13—C18—C17 | −4.1 (15) |
Na2—O14—C56—C55 | 115.2 (9) | C12—C13—C18—C17 | 169.6 (9) |
Na3—O14—C56—C55 | 20.9 (12) | C14—C13—C18—O1 | 174.8 (8) |
O14—C56—C55—O13 | 2.7 (14) | C12—C13—C18—O1 | −11.5 (14) |
O15—C56—C55—O13 | −178.5 (8) | C19—O1—C18—C13 | −100.2 (10) |
C54—O13—C55—C56 | 150.1 (8) | Na1—O1—C18—C13 | 94.2 (9) |
Na3—O13—C55—C56 | −28.7 (10) | C19—O1—C18—C17 | 78.8 (11) |
C55—O13—C54—C49 | −90.2 (10) | Na1—O1—C18—C17 | −86.9 (10) |
Na3—O13—C54—C49 | 88.4 (9) | C18—O1—C19—C20 | 141.0 (9) |
C55—O13—C54—C53 | 89.9 (9) | Na1—O1—C19—C20 | −51.9 (10) |
Na3—O13—C54—C53 | −91.4 (9) | O1—C19—C20—O2 | −23.4 (18) |
C53—C54—C49—C50 | −7.6 (14) | O1—C19—C20—O3 | 163.7 (10) |
O13—C54—C49—C50 | 172.6 (8) | C35—C36—C31—C32 | −5.4 (14) |
C53—C54—C49—C48 | 170.6 (8) | O7—C36—C31—C32 | 172.8 (8) |
O13—C54—C49—C48 | −9.2 (13) | C35—C36—C31—C30 | 172.3 (9) |
C50—C49—C48—C80 | 76.6 (11) | O7—C36—C31—C30 | −9.6 (13) |
C54—C49—C48—C80 | −101.4 (9) | C32—C31—C30—C26 | 80.4 (11) |
C49—C48—C80—C81 | 101.3 (10) | C36—C31—C30—C26 | −97.2 (10) |
C49—C48—C80—C79 | −76.7 (10) | C31—C30—C26—C27 | 97.6 (10) |
C79—C80—C81—C76 | 5.4 (13) | C31—C30—C26—C25 | −80.2 (10) |
C48—C80—C81—C76 | −172.7 (8) | C25—C26—C27—C22 | 6.4 (14) |
C79—C80—C81—O22 | −176.1 (7) | C30—C26—C27—C22 | −171.5 (9) |
C48—C80—C81—O22 | 5.8 (13) | C25—C26—C27—O4 | −174.7 (7) |
C82—O22—C81—C80 | 94.1 (9) | C30—C26—C27—O4 | 7.4 (13) |
Na3—O22—C81—C80 | −83.0 (10) | C28—O4—C27—C22 | −87.1 (10) |
C82—O22—C81—C76 | −87.3 (9) | Na1—O4—C27—C22 | 94.1 (10) |
Na3—O22—C81—C76 | 95.6 (9) | C28—O4—C27—C26 | 94.0 (10) |
C80—C81—C76—C77 | −4.3 (13) | Na1—O4—C27—C26 | −84.8 (10) |
O22—C81—C76—C77 | 177.2 (7) | C27—O4—C28—C29 | 160.4 (8) |
C80—C81—C76—C75 | 169.3 (8) | Na1—O4—C28—C29 | −20.6 (10) |
O22—C81—C76—C75 | −9.2 (13) | Na1—O5—C29—O6 | −163.4 (9) |
C77—C76—C75—C71 | 79.3 (11) | Na2—O5—C29—O6 | −66.6 (13) |
C81—C76—C75—C71 | −93.9 (10) | Na1—O5—C29—C28 | 18.9 (12) |
C76—C75—C71—C72 | 98.5 (10) | Na2—O5—C29—C28 | 115.8 (9) |
C76—C75—C71—C70 | −80.5 (10) | Na2—O5—C29—Na1 | 96.9 (7) |
C70—C71—C72—C67 | 6.8 (13) | O4—C28—C29—O5 | 0.9 (14) |
C75—C71—C72—C67 | −172.2 (8) | O4—C28—C29—O6 | −177.0 (9) |
C70—C71—C72—O19 | −173.6 (8) | O4—C28—C29—Na1 | 14.1 (7) |
C75—C71—C72—O19 | 7.4 (13) | C26—C27—C22—C23 | −7.0 (14) |
C73—O19—C72—C71 | 82.0 (10) | O4—C27—C22—C23 | 174.1 (8) |
Na3—O19—C72—C71 | −90.1 (9) | C26—C27—C22—C21 | 168.0 (9) |
C73—O19—C72—C67 | −98.4 (9) | O4—C27—C22—C21 | −10.9 (14) |
Na3—O19—C72—C67 | 89.5 (9) | C27—C22—C21—C17 | −90.7 (12) |
C72—O19—C73—C74 | 151.9 (8) | C23—C22—C21—C17 | 84.3 (11) |
Na3—O19—C73—C74 | −34.7 (10) | C17—C16—C15—C14 | −3.9 (17) |
Na3—O20—C74—O21 | −138.7 (10) | C16—C15—C14—C13 | 2.6 (17) |
Na3—O20—C74—C73 | 44.6 (10) | C18—C13—C14—C15 | 1.3 (16) |
O19—C73—C74—O21 | 168.4 (9) | C12—C13—C14—C15 | −172.5 (10) |
O19—C73—C74—O20 | −14.6 (14) | C45—O10—C46—C47 | 168.7 (8) |
Na3—O17—C65—O18 | −164.4 (8) | Na1—O10—C46—C47 | −13.6 (10) |
Na2—O17—C65—O18 | −47 (2) | Na2—O11—C47—O12 | −19 (2) |
Na3—O17—C65—C64 | 18.6 (13) | Na1—O11—C47—O12 | −163.7 (9) |
Na2—O17—C65—C64 | 135.6 (10) | Na2—O11—C47—C46 | 153.7 (8) |
C63—O16—C64—C65 | 166.7 (8) | Na1—O11—C47—C46 | 9.4 (14) |
Na3—O16—C64—C65 | −15.9 (9) | Na2—O11—C47—Na1 | 144.3 (16) |
O17—C65—C64—O16 | −2.1 (14) | O10—C46—C47—O11 | 3.5 (15) |
O18—C65—C64—O16 | −179.5 (8) | O10—C46—C47—O12 | 177.6 (9) |
C64—O16—C63—C62 | 89.7 (9) | O10—C46—C47—Na1 | 9.7 (7) |
Na3—O16—C63—C62 | −87.3 (8) | C36—C35—C34—C33 | −1.4 (14) |
C64—O16—C63—C58 | −88.7 (9) | C39—C35—C34—C33 | 178.4 (8) |
Na3—O16—C63—C58 | 94.3 (8) | C35—C34—C33—C32 | −3.4 (15) |
C58—C63—C62—C61 | 3.2 (12) | C34—C33—C32—C31 | 3.8 (16) |
O16—C63—C62—C61 | −175.1 (7) | C36—C31—C32—C33 | 0.5 (14) |
C58—C63—C62—C66 | −172.5 (8) | C30—C31—C32—C33 | −177.2 (9) |
O16—C63—C62—C66 | 9.2 (12) | C45—C40—C41—C42 | −2.4 (13) |
C63—C62—C66—C67 | 100.8 (9) | C39—C40—C41—C42 | −178.2 (8) |
C61—C62—C66—C67 | −74.6 (10) | C40—C41—C42—C43 | 4.7 (14) |
C71—C72—C67—C68 | −7.7 (13) | C45—C44—C43—C42 | −0.9 (14) |
O19—C72—C67—C68 | 172.7 (7) | C12—C44—C43—C42 | 172.3 (9) |
C71—C72—C67—C66 | 170.4 (8) | C41—C42—C43—C44 | −3.1 (15) |
O19—C72—C67—C66 | −9.2 (12) | C27—C22—C23—C24 | 2.1 (15) |
C62—C66—C67—C68 | 78.8 (10) | C21—C22—C23—C24 | −173.2 (9) |
C62—C66—C67—C72 | −99.2 (9) | C22—C23—C24—C25 | 3.3 (16) |
C81—O22—C82—C83 | 160.1 (8) | C23—C24—C25—C26 | −4.1 (15) |
Na3—O22—C82—C83 | −22.1 (10) | C27—C26—C25—C24 | −0.6 (13) |
Na3—O23—C83—O24 | −168.7 (8) | C30—C26—C25—C24 | 177.3 (9) |
Na2—O23—C83—O24 | −68.8 (12) | C13—C18—C17—C16 | 2.8 (14) |
Na3—O23—C83—C82 | 13.2 (13) | O1—C18—C17—C16 | −176.1 (8) |
Na2—O23—C83—C82 | 113.1 (9) | C13—C18—C17—C21 | −173.9 (9) |
O22—C82—C83—O23 | 6.6 (14) | O1—C18—C17—C21 | 7.2 (14) |
O22—C82—C83—O24 | −171.7 (8) | C15—C16—C17—C18 | 1.2 (15) |
C49—C54—C53—C52 | 7.5 (14) | C15—C16—C17—C21 | 178.0 (9) |
O13—C54—C53—C52 | −172.7 (8) | C22—C21—C17—C18 | 98.6 (11) |
C49—C54—C53—C57 | −169.5 (9) | C22—C21—C17—C16 | −78.1 (11) |
O13—C54—C53—C57 | 10.4 (13) | O9—C38—O8—Na2 | −66.3 (12) |
C52—C53—C57—C58 | −81.7 (11) | C37—C38—O8—Na2 | 112.7 (9) |
C54—C53—C57—C58 | 95.2 (10) | O9—C38—O8—Na1 | −154.9 (8) |
C62—C63—C58—C59 | −3.1 (13) | C37—C38—O8—Na1 | 24.2 (11) |
O16—C63—C58—C59 | 175.2 (7) | C4—C3—C2—C1A | 6 (5) |
C62—C63—C58—C57 | 172.0 (8) | C4—C3—C2—S2B | 0.8 (18) |
O16—C63—C58—C57 | −9.7 (12) | C8B—S2B—C2—C3 | −1 (2) |
C53—C57—C58—C63 | −95.2 (10) | C2—C3—C4—C5A | −6 (3) |
C53—C57—C58—C59 | 79.9 (10) | C2—C3—C4—C8B | −0.1 (19) |
C63—C58—C59—C60 | 0.8 (13) | C11—C10—C9—C1B | 5 (5) |
C57—C58—C59—C60 | −174.5 (8) | C11—C10—C9—S2A | 2 (2) |
C58—C59—C60—C61 | 1.0 (14) | C8A—S2A—C9—C10 | −1 (3) |
C59—C60—C61—C62 | −0.9 (15) | C9—C10—C11—C5B | −6 (3) |
C63—C62—C61—C60 | −1.2 (13) | C9—C10—C11—C8A | −3 (2) |
C66—C62—C61—C60 | 174.7 (9) | C3—C4—C5A—C6A | 4 (4) |
C54—C53—C52—C51 | −2.8 (14) | C3—C4—C5A—S1A | 179 (2) |
C57—C53—C52—C51 | 174.3 (9) | C7A—S1A—C5A—C4 | −176 (3) |
C53—C52—C51—C50 | −1.5 (15) | C7A—S1A—C5A—C6A | 0 (3) |
C52—C51—C50—C49 | 1.4 (16) | C4—C5A—C6A—C1A | −1 (7) |
C54—C49—C50—C51 | 3.1 (15) | S1A—C5A—C6A—C1A | −178 (6) |
C48—C49—C50—C51 | −175.1 (9) | C4—C5A—C6A—N1A | 175 (3) |
C81—C80—C79—C78 | −2.5 (14) | S1A—C5A—C6A—N1A | −1 (4) |
C48—C80—C79—C78 | 175.6 (9) | C5A—C6A—C1A—C2 | 3 (12) |
C80—C79—C78—C77 | −1.2 (16) | N1A—C6A—C1A—C2 | −172 (5) |
C79—C78—C77—C76 | 2.4 (16) | C3—C2—C1A—C6A | −5 (10) |
C81—C76—C77—C78 | 0.3 (14) | C10—C11—C5B—C6B | 4 (3) |
C75—C76—C77—C78 | −173.3 (9) | C10—C11—C5B—S1B | −180 (2) |
C72—C71—C70—C69 | −1.1 (14) | C7B—S1B—C5B—C11 | −180 (3) |
C75—C71—C70—C69 | 177.9 (9) | C7B—S1B—C5B—C6B | −3 (2) |
C71—C70—C69—C68 | −3.4 (15) | C11—C5B—C6B—C1B | −1 (6) |
C70—C69—C68—C67 | 2.5 (16) | S1B—C5B—C6B—C1B | −179 (6) |
C72—C67—C68—C69 | 2.9 (14) | C11—C5B—C6B—N1B | −179 (2) |
C66—C67—C68—C69 | −175.1 (9) | S1B—C5B—C6B—N1B | 4 (3) |
C36—O7—C37—C38 | 149.8 (8) | C5A—C6A—N1A—C7A | 2 (4) |
Na1—O7—C37—C38 | −32.8 (9) | C1A—C6A—N1A—C7A | 178 (7) |
O8—C38—C37—O7 | 1.8 (13) | C3—C4—C8B—C7B | −174 (2) |
O9—C38—C37—O7 | −179.0 (7) | C3—C4—C8B—S2B | −1 (3) |
C37—O7—C36—C35 | 84.8 (10) | C2—S2B—C8B—C7B | 174 (3) |
Na1—O7—C36—C35 | −92.1 (9) | C2—S2B—C8B—C4 | 1 (3) |
C37—O7—C36—C31 | −93.5 (9) | C5B—C6B—C1B—C9 | 1 (12) |
Na1—O7—C36—C31 | 89.6 (9) | N1B—C6B—C1B—C9 | 179 (5) |
C31—C36—C35—C34 | 5.9 (14) | C10—C9—C1B—C6B | −3 (11) |
O7—C36—C35—C34 | −172.2 (8) | C4—C8B—C7B—N1B | 178 (3) |
C31—C36—C35—C39 | −173.8 (8) | S2B—C8B—C7B—N1B | 6 (4) |
O7—C36—C35—C39 | 8.0 (13) | C4—C8B—C7B—S1B | −7 (4) |
C36—C35—C39—C40 | 95.7 (10) | S2B—C8B—C7B—S1B | −179 (2) |
C34—C35—C39—C40 | −84.0 (11) | C5B—S1B—C7B—N1B | 2 (3) |
C35—C39—C40—C45 | −93.7 (11) | C5B—S1B—C7B—C8B | −173 (2) |
C35—C39—C40—C41 | 81.8 (10) | C6A—N1A—C7A—C8A | 177 (3) |
C41—C40—C45—C44 | −1.8 (14) | C6A—N1A—C7A—S1A | −2 (4) |
C39—C40—C45—C44 | 173.9 (8) | C5A—S1A—C7A—N1A | 1 (3) |
C41—C40—C45—O10 | 175.9 (7) | C5A—S1A—C7A—C8A | −178 (2) |
C39—C40—C45—O10 | −8.4 (13) | C8B—C7B—N1B—C6B | 175 (3) |
C46—O10—C45—C40 | −91.4 (9) | S1B—C7B—N1B—C6B | 0 (3) |
Na1—O10—C45—C40 | 91.5 (10) | C5B—C6B—N1B—C7B | −2 (3) |
C46—O10—C45—C44 | 86.4 (10) | C1B—C6B—N1B—C7B | −179 (6) |
Na1—O10—C45—C44 | −90.7 (10) | N1A—C7A—C8A—C11 | 177 (3) |
C40—C45—C44—C43 | 3.4 (14) | S1A—C7A—C8A—C11 | −4 (4) |
O10—C45—C44—C43 | −174.3 (7) | N1A—C7A—C8A—S2A | 0 (5) |
C40—C45—C44—C12 | −169.8 (9) | S1A—C7A—C8A—S2A | 179 (2) |
O10—C45—C44—C12 | 12.6 (13) | C10—C11—C8A—C7A | −175 (3) |
C43—C44—C12—C13 | −79.7 (11) | C10—C11—C8A—S2A | 2 (3) |
C45—C44—C12—C13 | 93.2 (11) | C9—S2A—C8A—C7A | 177 (2) |
C44—C12—C13—C14 | 74.0 (12) | C9—S2A—C8A—C11 | −1 (3) |
Interaction | Polymorph | CAMBAV01 | |||
a | π–π | -8.97 to -8.09 | -9.48 | -8.16 | |
b | C—H···π | -2.82 to -1.69 | -2.76 to -1.13 | -2.82 to -1.26 | -3.01 to -2.45 |
c | C—H···S | -2.82 | |||
d | C—H···π and S···π | -5.71 and -4.77 | -6.40 | -6.21 | |
e | C—H···S and S···π | -7.15 | |||
f | S···S | -2.95 to -2.38 | -3.51 and -3.14 | -3.89 | -3.89 and -3.58 |