Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680401013X/ac6097sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680401013X/ac6097Isup2.hkl |
CCDC reference: 242301
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.039
- wR factor = 0.104
- Data-to-parameter ratio = 14.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.68 mm PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C11 -C16 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C18 - C23 ... 1.36 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
C23H21N3S | Z = 2 |
Mr = 371.50 | F(000) = 392 |
Triclinic, P1 | Dx = 1.220 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.3894 (8) Å | Cell parameters from 9837 reflections |
b = 10.8881 (11) Å | θ = 1.9–29.0° |
c = 11.6658 (12) Å | µ = 0.17 mm−1 |
α = 67.191 (7)° | T = 293 K |
β = 83.696 (8)° | Prism, yellow |
γ = 67.040 (7)° | 0.68 × 0.37 × 0.20 mm |
V = 1011.07 (19) Å3 |
Stoe IPDS-II diffractometer | 3983 independent reflections |
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus | 2562 reflections with I > 2σ(I) |
Plane graphite monochromator | Rint = 0.029 |
Detector resolution: 6.67 pixels mm-1 | θmax = 26.0°, θmin = 1.9° |
ω scans | h = −11→11 |
Absorption correction: integration STOE X-RED (Stoe & Cie, 2002) | k = −13→13 |
Tmin = 0.923, Tmax = 0.973 | l = −14→14 |
11523 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.104 | H-atom parameters constrained |
S = 0.94 | w = 1/[σ2(Fo2) + (0.0584P)2] where P = (Fo2 + 2Fc2)/3 |
3983 reflections | (Δ/σ)max < 0.001 |
279 parameters | Δρmax = 0.16 e Å−3 |
91 restraints | Δρmin = −0.26 e Å−3 |
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles |
Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S1 | 0.16304 (6) | 0.75339 (5) | −0.01070 (5) | 0.0731 (2) | |
N1 | 0.31802 (15) | 0.86503 (14) | 0.16681 (12) | 0.0475 (4) | |
N2 | 0.50718 (16) | 0.69024 (16) | 0.13306 (15) | 0.0577 (5) | |
N3 | 0.23520 (18) | 0.58229 (16) | 0.23801 (14) | 0.0619 (5) | |
C1 | 0.4525 (2) | 0.89101 (18) | 0.16589 (15) | 0.0506 (6) | |
C2 | 0.4771 (3) | 1.0019 (2) | 0.17980 (18) | 0.0667 (7) | |
C3 | 0.6263 (3) | 0.9967 (3) | 0.16828 (19) | 0.0801 (9) | |
C4 | 0.7455 (3) | 0.8868 (3) | 0.1451 (2) | 0.0876 (10) | |
C5 | 0.7228 (2) | 0.7754 (3) | 0.1325 (2) | 0.0799 (9) | |
C6 | 0.5718 (2) | 0.7809 (2) | 0.14332 (16) | 0.0573 (6) | |
C7 | 0.5890 (3) | 0.5601 (3) | 0.1058 (3) | 0.0987 (13) | |
C8 | 0.35516 (18) | 0.74406 (17) | 0.14606 (15) | 0.0472 (5) | |
C9 | 0.1626 (2) | 0.95209 (19) | 0.18982 (18) | 0.0616 (6) | |
C10 | 0.1166 (2) | 0.8865 (2) | 0.3214 (2) | 0.0722 (8) | |
C11 | 0.2311 (2) | 0.8552 (2) | 0.41913 (18) | 0.0640 (7) | |
C12 | 0.2235 (3) | 0.9594 (3) | 0.4614 (2) | 0.0853 (9) | |
C13 | 0.3341 (4) | 0.9320 (3) | 0.5458 (3) | 0.1089 (14) | |
C14 | 0.4520 (4) | 0.8004 (4) | 0.5894 (3) | 0.1165 (14) | |
C15 | 0.4609 (4) | 0.6964 (3) | 0.5485 (3) | 0.1047 (10) | |
C16 | 0.3508 (3) | 0.7242 (2) | 0.4641 (2) | 0.0793 (8) | |
C17 | 0.24503 (18) | 0.68065 (17) | 0.13472 (17) | 0.0510 (6) | |
C18 | 0.1416 (2) | 0.5044 (2) | 0.24770 (17) | 0.0633 (7) | |
C19A | 0.0926 (8) | 0.4496 (6) | 0.3614 (6) | 0.082 (2) | 0.600 |
C20A | 0.0026 (8) | 0.3686 (7) | 0.3838 (7) | 0.099 (3) | 0.600 |
C21 | −0.0410 (3) | 0.3437 (3) | 0.2889 (3) | 0.0990 (11) | |
C22 | 0.0370 (3) | 0.3698 (2) | 0.1859 (2) | 0.0789 (9) | |
C23 | 0.1272 (2) | 0.4505 (2) | 0.1643 (2) | 0.0712 (8) | |
C20B | −0.0795 (13) | 0.4404 (11) | 0.3562 (10) | 0.099 (4) | 0.400 |
C19B | 0.0149 (12) | 0.5188 (11) | 0.3403 (9) | 0.086 (3) | 0.400 |
H3 | 0.64760 | 1.06960 | 0.17640 | 0.0960* | |
H4 | 0.84450 | 0.88810 | 0.13760 | 0.1050* | |
H7A | 0.69740 | 0.54290 | 0.10020 | 0.1480* | |
H7B | 0.54840 | 0.57280 | 0.02820 | 0.1480* | |
H5 | 0.80370 | 0.70080 | 0.11780 | 0.0960* | |
H2 | 0.39700 | 1.07580 | 0.19610 | 0.0800* | |
H9B | 0.15820 | 1.04750 | 0.17520 | 0.0740* | |
H10A | 0.01640 | 0.95210 | 0.33360 | 0.0870* | |
H10B | 0.10610 | 0.79770 | 0.33180 | 0.0870* | |
H12 | 0.14280 | 1.04910 | 0.43250 | 0.1020* | |
H13 | 0.32840 | 1.00340 | 0.57320 | 0.1300* | |
H14 | 0.52620 | 0.78160 | 0.64710 | 0.1390* | |
H15 | 0.54160 | 0.60670 | 0.57780 | 0.1260* | |
H16 | 0.35760 | 0.65240 | 0.43690 | 0.0950* | |
H19A | 0.120 (5) | 0.472 (4) | 0.426 (4) | 0.085 (11)* | 0.600 |
H20A | −0.042 (7) | 0.339 (6) | 0.470 (6) | 0.150 (19)* | 0.600 |
H21 | −0.09270 | 0.27590 | 0.30780 | 0.1190* | |
H22 | 0.03100 | 0.33320 | 0.12740 | 0.0950* | |
H23 | 0.17940 | 0.46820 | 0.09080 | 0.0850* | |
H7C | 0.57480 | 0.47940 | 0.17120 | 0.1480* | |
H9A | 0.08880 | 0.96230 | 0.13140 | 0.0740* | |
H19B | 0.004 (6) | 0.572 (6) | 0.391 (5) | 0.075 (15)* | 0.400 |
H20B | −0.161 (9) | 0.443 (8) | 0.421 (8) | 0.13 (3)* | 0.400 |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0843 (4) | 0.0718 (3) | 0.0675 (3) | −0.0453 (3) | −0.0237 (3) | −0.0075 (2) |
N1 | 0.0420 (7) | 0.0524 (7) | 0.0515 (8) | −0.0228 (6) | 0.0007 (6) | −0.0177 (6) |
N2 | 0.0427 (8) | 0.0726 (9) | 0.0717 (10) | −0.0257 (7) | 0.0077 (7) | −0.0386 (8) |
N3 | 0.0691 (10) | 0.0696 (9) | 0.0568 (9) | −0.0419 (8) | −0.0038 (7) | −0.0161 (8) |
C1 | 0.0532 (10) | 0.0640 (10) | 0.0422 (9) | −0.0346 (9) | −0.0001 (7) | −0.0147 (8) |
C2 | 0.0809 (14) | 0.0746 (12) | 0.0612 (11) | −0.0488 (11) | 0.0015 (10) | −0.0225 (9) |
C3 | 0.1017 (18) | 0.1085 (17) | 0.0630 (13) | −0.0788 (15) | 0.0021 (12) | −0.0259 (12) |
C4 | 0.0734 (15) | 0.142 (2) | 0.0767 (15) | −0.0749 (16) | 0.0101 (12) | −0.0382 (15) |
C5 | 0.0512 (12) | 0.1231 (18) | 0.0851 (15) | −0.0462 (12) | 0.0112 (10) | −0.0481 (14) |
C6 | 0.0485 (10) | 0.0805 (12) | 0.0545 (10) | −0.0347 (9) | 0.0048 (8) | −0.0276 (9) |
C7 | 0.0606 (14) | 0.1130 (19) | 0.154 (3) | −0.0253 (13) | 0.0196 (15) | −0.0936 (19) |
C8 | 0.0430 (9) | 0.0540 (9) | 0.0468 (9) | −0.0221 (8) | 0.0000 (7) | −0.0168 (7) |
C9 | 0.0480 (10) | 0.0562 (10) | 0.0784 (13) | −0.0141 (9) | −0.0063 (9) | −0.0263 (9) |
C10 | 0.0508 (11) | 0.0836 (13) | 0.0972 (16) | −0.0293 (10) | 0.0206 (11) | −0.0500 (12) |
C11 | 0.0639 (12) | 0.0687 (12) | 0.0652 (12) | −0.0306 (10) | 0.0224 (10) | −0.0308 (10) |
C12 | 0.0942 (17) | 0.0808 (14) | 0.0862 (16) | −0.0285 (13) | 0.0098 (13) | −0.0429 (13) |
C13 | 0.144 (3) | 0.112 (2) | 0.097 (2) | −0.057 (2) | 0.0029 (19) | −0.0567 (17) |
C14 | 0.126 (2) | 0.135 (3) | 0.0844 (19) | −0.042 (2) | −0.0216 (17) | −0.0378 (18) |
C15 | 0.113 (2) | 0.0896 (17) | 0.0807 (17) | −0.0152 (15) | −0.0095 (15) | −0.0205 (14) |
C16 | 0.0935 (16) | 0.0712 (13) | 0.0693 (14) | −0.0300 (13) | 0.0103 (12) | −0.0254 (11) |
C17 | 0.0434 (9) | 0.0538 (9) | 0.0617 (11) | −0.0219 (8) | −0.0010 (8) | −0.0234 (8) |
C18 | 0.0730 (12) | 0.0669 (11) | 0.0564 (11) | −0.0418 (10) | −0.0031 (9) | −0.0128 (9) |
C19A | 0.116 (5) | 0.090 (4) | 0.065 (3) | −0.069 (3) | 0.023 (3) | −0.030 (3) |
C20A | 0.124 (5) | 0.105 (4) | 0.087 (4) | −0.081 (4) | 0.032 (4) | −0.026 (3) |
C21 | 0.117 (2) | 0.0961 (17) | 0.1047 (19) | −0.0795 (16) | 0.0041 (16) | −0.0193 (15) |
C22 | 0.0857 (15) | 0.0632 (12) | 0.0991 (17) | −0.0374 (11) | −0.0111 (13) | −0.0287 (12) |
C23 | 0.0745 (13) | 0.0738 (12) | 0.0840 (14) | −0.0419 (11) | 0.0141 (11) | −0.0376 (11) |
C20B | 0.113 (7) | 0.115 (7) | 0.089 (6) | −0.082 (5) | 0.018 (5) | −0.023 (5) |
C19B | 0.111 (6) | 0.102 (6) | 0.068 (5) | −0.073 (5) | 0.018 (5) | −0.026 (5) |
S1—C17 | 1.6933 (19) | C19B—C20B | 1.407 (18) |
N1—C1 | 1.396 (3) | C20A—C21 | 1.373 (8) |
N1—C8 | 1.336 (2) | C20B—C21 | 1.462 (12) |
N1—C9 | 1.460 (3) | C21—C22 | 1.329 (4) |
N2—C6 | 1.390 (3) | C22—C23 | 1.384 (3) |
N2—C7 | 1.465 (4) | C2—H2 | 0.9297 |
N2—C8 | 1.331 (2) | C3—H3 | 0.9302 |
N3—C17 | 1.288 (2) | C4—H4 | 0.9292 |
N3—C18 | 1.411 (3) | C5—H5 | 0.9296 |
C1—C2 | 1.384 (3) | C7—H7A | 0.9599 |
C1—C6 | 1.376 (3) | C7—H7B | 0.9600 |
C2—C3 | 1.374 (4) | C7—H7C | 0.9598 |
C3—C4 | 1.377 (4) | C9—H9A | 0.9705 |
C4—C5 | 1.373 (4) | C9—H9B | 0.9699 |
C5—C6 | 1.389 (3) | C10—H10A | 0.9699 |
C8—C17 | 1.490 (3) | C10—H10B | 0.9696 |
C9—C10 | 1.516 (3) | C12—H12 | 0.9301 |
C10—C11 | 1.501 (3) | C13—H13 | 0.9305 |
C11—C12 | 1.378 (4) | C14—H14 | 0.9302 |
C11—C16 | 1.368 (3) | C15—H15 | 0.9303 |
C12—C13 | 1.376 (5) | C16—H16 | 0.9300 |
C13—C14 | 1.363 (5) | C19A—H19A | 0.96 (5) |
C14—C15 | 1.361 (5) | C19B—H19B | 0.95 (6) |
C15—C16 | 1.370 (5) | C20A—H20A | 1.03 (7) |
C18—C19A | 1.339 (7) | C20B—H20B | 1.02 (9) |
C18—C23 | 1.358 (3) | C21—H21 | 0.9793 |
C18—C19B | 1.520 (11) | C22—H22 | 0.9298 |
C19A—C20A | 1.384 (11) | C23—H23 | 0.9305 |
S1···N1 | 3.4463 (16) | C20A···H12x | 3.0359 |
S1···N2 | 3.5056 (18) | C20B···H19Bvii | 3.05 (6) |
S1···C23 | 3.264 (2) | C20B···H5vi | 3.0177 |
S1···C9i | 3.544 (2) | C21···H12x | 2.8677 |
S1···H9A | 3.1370 | C21···H7Avi | 2.9854 |
S1···H23 | 2.8080 | C22···H7Avi | 3.0446 |
S1···H3ii | 3.1052 | H2···H9B | 2.4288 |
S1···H9Ai | 2.9661 | H2···C9 | 3.0147 |
S1···H22iii | 2.9903 | H3···S1ii | 3.1052 |
N1···S1 | 3.4463 (16) | H5···C7 | 3.0113 |
N1···N2 | 2.173 (2) | H5···H7A | 2.3773 |
N1···N3 | 3.243 (2) | H5···C19Bv | 2.9450 |
N1···C16 | 3.196 (3) | H5···C20Bv | 3.0177 |
N2···S1 | 3.5056 (18) | H7A···C5 | 2.7996 |
N2···N1 | 2.173 (2) | H7A···C21v | 2.9854 |
N2···N3 | 3.153 (2) | H7A···C22v | 3.0446 |
N3···N1 | 3.243 (2) | H7A···H23ix | 2.4189 |
N3···N2 | 3.153 (2) | H7A···H5 | 2.3773 |
N3···H10B | 2.7654 | H7B···C17 | 2.9633 |
N3···H15iv | 2.7276 | H7B···H7Bix | 2.4159 |
C1···C11 | 3.405 (3) | H7C···C17 | 2.9737 |
C1···C16 | 3.470 (3) | H9A···C17 | 2.8228 |
C2···C6ii | 3.554 (3) | H9A···S1i | 2.9661 |
C5···C20Bv | 3.459 (12) | H9A···S1 | 3.1370 |
C5···C19Bv | 3.382 (11) | H9B···C2 | 2.8408 |
C6···C2ii | 3.554 (3) | H9B···H2 | 2.4288 |
C9···S1i | 3.544 (2) | H10A···H12 | 2.4655 |
C10···C17 | 3.510 (3) | H10B···N3 | 2.7654 |
C11···C1 | 3.405 (3) | H10B···C8 | 3.0508 |
C16···C1 | 3.470 (3) | H10B···C17 | 2.9879 |
C16···N1 | 3.196 (3) | H10B···H16 | 2.4083 |
C17···C10 | 3.510 (3) | H10B···H20Avii | 2.3767 |
C19B···C5vi | 3.382 (11) | H12···H10A | 2.4655 |
C19B···C19Bvii | 3.579 (14) | H12···C20Axi | 3.0359 |
C20B···C5vi | 3.459 (12) | H12···C21xi | 2.8677 |
C23···S1 | 3.264 (2) | H13···C3viii | 3.0911 |
C2···H9B | 2.8408 | H15···N3iv | 2.7276 |
C3···H13viii | 3.0911 | H16···H20Bvii | 2.5930 |
C5···H7A | 2.7996 | H16···H10B | 2.4083 |
C7···H5 | 3.0113 | H19B···C19Bvii | 2.91 (5) |
C7···H23ix | 3.0023 | H19B···C20Bvii | 3.05 (6) |
C8···H10B | 3.0508 | H19B···H19Bvii | 2.43 (8) |
C9···H2 | 3.0147 | H20A···H10Bvii | 2.3767 |
C10···H20Avii | 2.96 (7) | H20A···C10vii | 2.96 (7) |
C11···H20Avii | 3.10 (7) | H20A···C11vii | 3.10 (7) |
C16···H20Bvii | 2.90 (9) | H20B···H16vii | 2.5930 |
C17···H7C | 2.9737 | H20B···C16vii | 2.90 (9) |
C17···H23 | 2.8449 | H22···S1iii | 2.9903 |
C17···H9A | 2.8228 | H23···C7ix | 3.0023 |
C17···H7B | 2.9633 | H23···H7Aix | 2.4189 |
C17···H10B | 2.9879 | H23···C17 | 2.8449 |
C19B···H19Bvii | 2.91 (5) | H23···S1 | 2.8080 |
C19B···H5vi | 2.9450 | ||
C1—N1—C8 | 108.61 (15) | C2—C3—H3 | 119.03 |
C1—N1—C9 | 126.32 (16) | C4—C3—H3 | 118.93 |
C8—N1—C9 | 125.05 (16) | C3—C4—H4 | 118.98 |
C6—N2—C7 | 126.42 (19) | C5—C4—H4 | 118.87 |
C6—N2—C8 | 109.05 (17) | C4—C5—H5 | 121.94 |
C7—N2—C8 | 124.46 (19) | C6—C5—H5 | 122.13 |
C17—N3—C18 | 121.99 (16) | N2—C7—H7A | 109.41 |
N1—C1—C2 | 131.8 (2) | N2—C7—H7B | 109.46 |
N1—C1—C6 | 106.62 (17) | N2—C7—H7C | 109.47 |
C2—C1—C6 | 121.6 (2) | H7A—C7—H7B | 109.54 |
C1—C2—C3 | 116.3 (2) | H7A—C7—H7C | 109.47 |
C2—C3—C4 | 122.0 (3) | H7B—C7—H7C | 109.48 |
C3—C4—C5 | 122.1 (3) | N1—C9—H9A | 109.11 |
C4—C5—C6 | 115.9 (3) | N1—C9—H9B | 109.13 |
N2—C6—C1 | 106.62 (18) | C10—C9—H9A | 109.11 |
N2—C6—C5 | 131.4 (2) | C10—C9—H9B | 109.17 |
C1—C6—C5 | 122.0 (2) | H9A—C9—H9B | 107.82 |
N1—C8—N2 | 109.09 (16) | C9—C10—H10A | 108.92 |
N1—C8—C17 | 126.09 (17) | C9—C10—H10B | 108.99 |
N2—C8—C17 | 124.79 (17) | C11—C10—H10A | 108.92 |
N1—C9—C10 | 112.39 (16) | C11—C10—H10B | 108.92 |
C9—C10—C11 | 113.18 (17) | H10A—C10—H10B | 107.77 |
C10—C11—C12 | 121.1 (2) | C11—C12—H12 | 119.62 |
C10—C11—C16 | 120.7 (2) | C13—C12—H12 | 119.76 |
C12—C11—C16 | 118.1 (2) | C12—C13—H13 | 119.94 |
C11—C12—C13 | 120.6 (3) | C14—C13—H13 | 119.95 |
C12—C13—C14 | 120.1 (3) | C13—C14—H14 | 120.08 |
C13—C14—C15 | 119.9 (3) | C15—C14—H14 | 120.02 |
C14—C15—C16 | 119.9 (3) | C14—C15—H15 | 120.02 |
C11—C16—C15 | 121.4 (2) | C16—C15—H15 | 120.13 |
S1—C17—N3 | 134.86 (16) | C11—C16—H16 | 119.32 |
S1—C17—C8 | 112.82 (13) | C15—C16—H16 | 119.26 |
N3—C17—C8 | 112.32 (16) | C18—C19A—H19A | 117 (3) |
N3—C18—C19A | 115.8 (3) | C20A—C19A—H19A | 122 (3) |
N3—C18—C23 | 126.49 (18) | C20B—C19B—H19B | 120 (4) |
N3—C18—C19B | 115.0 (5) | C18—C19B—H19B | 122 (4) |
C19A—C18—C23 | 115.7 (3) | C21—C20A—H20A | 121 (4) |
C19B—C18—C23 | 116.2 (5) | C19A—C20A—H20A | 118 (4) |
C18—C19A—C20A | 121.4 (6) | C21—C20B—H20B | 123 (5) |
C18—C19B—C20B | 117.5 (9) | C19B—C20B—H20B | 119 (5) |
C19A—C20A—C21 | 120.6 (6) | C20A—C21—H21 | 119.72 |
C19B—C20B—C21 | 117.3 (10) | C22—C21—H21 | 119.72 |
C20A—C21—C22 | 116.0 (4) | C20B—C21—H21 | 119.69 |
C20B—C21—C22 | 119.0 (5) | C23—C22—H22 | 119.43 |
C21—C22—C23 | 121.1 (2) | C21—C22—H22 | 119.50 |
C18—C23—C22 | 121.7 (2) | C18—C23—H23 | 119.15 |
C1—C2—H2 | 121.80 | C22—C23—H23 | 119.19 |
C3—C2—H2 | 121.87 | ||
C8—N1—C1—C2 | 178.41 (18) | C1—C2—C3—C4 | −0.5 (3) |
C9—N1—C1—C2 | −3.1 (3) | C2—C3—C4—C5 | −0.2 (3) |
C8—N1—C1—C6 | 0.20 (18) | C3—C4—C5—C6 | 0.6 (3) |
C9—N1—C1—C6 | 178.65 (15) | C4—C5—C6—C1 | −0.3 (3) |
C1—N1—C8—N2 | 0.61 (18) | C4—C5—C6—N2 | 178.30 (19) |
C9—N1—C8—N2 | −177.87 (15) | N2—C8—C17—S1 | −93.50 (19) |
C1—N1—C8—C17 | −177.49 (16) | N1—C8—C17—S1 | 84.31 (19) |
C9—N1—C8—C17 | 4.0 (3) | N1—C8—C17—N3 | −96.1 (2) |
C1—N1—C9—C10 | −101.0 (2) | N2—C8—C17—N3 | 86.1 (2) |
C8—N1—C9—C10 | 77.2 (2) | N1—C9—C10—C11 | 54.2 (2) |
C6—N2—C8—N1 | −1.17 (19) | C9—C10—C11—C12 | 86.0 (3) |
C7—N2—C8—C17 | −0.1 (3) | C9—C10—C11—C16 | −90.7 (2) |
C7—N2—C6—C1 | 178.3 (2) | C10—C11—C12—C13 | −176.3 (2) |
C7—N2—C8—N1 | −178.2 (2) | C16—C11—C12—C13 | 0.4 (4) |
C6—N2—C8—C17 | 176.95 (16) | C10—C11—C16—C15 | 176.6 (3) |
C8—N2—C6—C5 | −177.5 (2) | C12—C11—C16—C15 | −0.2 (4) |
C7—N2—C6—C5 | −0.5 (3) | C11—C12—C13—C14 | −0.6 (5) |
C8—N2—C6—C1 | 1.3 (2) | C12—C13—C14—C15 | 0.6 (5) |
C18—N3—C17—C8 | −177.86 (17) | C13—C14—C15—C16 | −0.3 (5) |
C18—N3—C17—S1 | 1.6 (3) | C14—C15—C16—C11 | 0.2 (5) |
C17—N3—C18—C19A | −154.8 (4) | N3—C18—C23—C22 | 177.0 (2) |
C17—N3—C18—C23 | 42.2 (3) | C23—C18—C19A—C20A | −13.9 (8) |
N1—C1—C2—C3 | −177.21 (18) | N3—C18—C19A—C20A | −178.7 (5) |
C6—C1—C2—C3 | 0.8 (3) | C19A—C18—C23—C22 | 14.1 (5) |
N1—C1—C6—C5 | 178.03 (17) | C18—C19A—C20A—C21 | −0.9 (11) |
N1—C1—C6—N2 | −0.88 (18) | C19A—C20A—C21—C22 | 15.9 (9) |
C2—C1—C6—C5 | −0.4 (3) | C20A—C21—C22—C23 | −15.8 (5) |
C2—C1—C6—N2 | −179.32 (16) | C21—C22—C23—C18 | 1.0 (4) |
Symmetry codes: (i) −x, −y+2, −z; (ii) −x+1, −y+2, −z; (iii) −x, −y+1, −z; (iv) −x+1, −y+1, −z+1; (v) x+1, y, z; (vi) x−1, y, z; (vii) −x, −y+1, −z+1; (viii) −x+1, −y+2, −z+1; (ix) −x+1, −y+1, −z; (x) x, y−1, z; (xi) x, y+1, z. |
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