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The title compound, C
44H
42N
4O
5S, was synthesized by the intermolecular [3+2] cycloaddition of an azomethine ylide, derived from isatin and sarcosine by a decarboxylative route, and 5-(4-methoxyphenyl-10-(4-methoxy)benzylidene-2-(4-methoxy)benzylidene-2,3,6,7,8,9-hexahydro-5
H,10
H-cyclohepta[1,2-
d]thiazolo[3,2-
a]pyrimidin-3-one. In the molecule, the two spiro junctions link a planar 2-oxindole ring, a pyrrolidine ring in an envelope conformation and a 10-(arylmethylene)hexahydrocyclohepta[1,2-
d]thiazolo[3,2-
a]pyrimidin-3-one ring. The packing of the molecules in the crystal structure is mainly governed by N—H
N hydrogen bonds.
Supporting information
CCDC reference: 277188
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.055
- wR factor = 0.140
- Data-to-parameter ratio = 14.8
checkCIF/PLATON results
No syntax errors found
Datablock: I
Alert level A
PLAT770_ALERT_2_A Suspect C-H Bond in CIF: C20 -H19D .. 1.41 Ang.
| Author Response: The cycloheptene ring was disorder and the ADDSYM result is
an artefact of this
disorder. ADDSYM reaches its conclusion having excluded all the atoms of
the disordered cycloheptene ring. See Comment text.
|
PLAT770_ALERT_2_A Suspect C-H Bond in CIF: C20' -H19A .. 1.45 Ang.
| Author Response: The cycloheptene ring was disorder and the ADDSYM result is
an artefact of this
disorder. ADDSYM reaches its conclusion having excluded all the atoms of
the disordered cycloheptene ring. See Comment text.
|
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.80 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.17 Ratio
Alert level C
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C21
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C41
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20'
PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc.
PLAT411_ALERT_2_C Short Inter H...H Contact H7 .. H7 .. 2.13 Ang.
PLAT731_ALERT_1_C Bond Calc 0.87(3), Rep 0.863(10) ...... 3.00 su-Rat
N4 -H4 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.87(3), Rep 0.863(10) ...... 3.00 su-Rat
N4 -H4 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.50 Deg.
C19 -C20 -H19D 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.80 Deg.
C21 -C20 -H21C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.00 Deg.
C19 -C20' -H19A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.30 Deg.
C21 -C20' -H21B 1.555 1.555 1.555
2 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
11 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
11 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: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
10''-(4-Methoxybenzylidene)-5''-(4-methoxyphenyl)-4'-(4-methoxyphenyl)-1'-
methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1H,5''
H,6''
H-indole-3-spiro-2'-
pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-
d]thiazolo[3,2-
a]pyrimidine-2,3''- dione
top
Crystal data top
C44H42N4O5S | Z = 2 |
Mr = 738.88 | F(000) = 780 |
Triclinic, P1 | Dx = 1.320 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.6294 (19) Å | Cell parameters from 2110 reflections |
b = 13.299 (2) Å | θ = 2.3–23.1° |
c = 13.702 (2) Å | µ = 0.14 mm−1 |
α = 104.778 (3)° | T = 294 K |
β = 95.840 (3)° | Block, colourless |
γ = 91.828 (3)° | 0.28 × 0.24 × 0.20 mm |
V = 1859.8 (5) Å3 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 7546 independent reflections |
Radiation source: fine-focus sealed tube | 4011 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scans | θmax = 26.5°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | h = −13→11 |
Tmin = 0.958, Tmax = 0.972 | k = −16→15 |
10666 measured reflections | l = −17→16 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.055 | w = 1/[σ2(Fo2) + (0.0505P)2 + 0.3384P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.140 | (Δ/σ)max < 0.001 |
S = 1.01 | Δρmax = 0.29 e Å−3 |
7546 reflections | Δρmin = −0.21 e Å−3 |
505 parameters | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
S1 | 0.50880 (7) | 0.13525 (6) | 0.21676 (6) | 0.0377 (2) | |
N1 | 0.2737 (2) | 0.08272 (17) | 0.22611 (15) | 0.0317 (5) | |
N2 | 0.3072 (2) | 0.19743 (17) | 0.12355 (16) | 0.0334 (6) | |
N3 | 0.6341 (2) | −0.07797 (18) | 0.33177 (17) | 0.0398 (6) | |
N4 | 0.5676 (3) | −0.1296 (2) | 0.0685 (2) | 0.0526 (7) | |
H4 | 0.610 (3) | −0.146 (2) | 0.0165 (16) | 0.064 (11)* | |
O1 | 0.28269 (17) | −0.03197 (15) | 0.32455 (14) | 0.0408 (5) | |
O2 | 0.7154 (2) | −0.00034 (18) | 0.15861 (18) | 0.0617 (7) | |
O3 | −0.0288 (2) | 0.3004 (2) | 0.59683 (18) | 0.0799 (8) | |
O4 | 0.5063 (3) | 0.48626 (19) | 0.63707 (19) | 0.0783 (8) | |
O5 | 0.1221 (3) | 0.5675 (2) | −0.2782 (2) | 0.0888 (9) | |
C1 | 0.4815 (2) | 0.0374 (2) | 0.28657 (19) | 0.0325 (7) | |
C2 | 0.3368 (3) | 0.0231 (2) | 0.28135 (19) | 0.0322 (7) | |
C3 | 0.3480 (3) | 0.1438 (2) | 0.18363 (19) | 0.0306 (6) | |
C4 | 0.1733 (3) | 0.1911 (2) | 0.0943 (2) | 0.0339 (7) | |
C5 | 0.0911 (3) | 0.1426 (2) | 0.1366 (2) | 0.0404 (7) | |
C6 | 0.1348 (2) | 0.0910 (2) | 0.2200 (2) | 0.0357 (7) | |
H6 | 0.0956 | 0.0200 | 0.2007 | 0.043* | |
C7 | 0.5394 (3) | 0.0719 (2) | 0.40060 (19) | 0.0352 (7) | |
H7 | 0.4898 | 0.0323 | 0.4363 | 0.042* | |
C8 | 0.6669 (3) | 0.0261 (2) | 0.3971 (2) | 0.0425 (8) | |
H8A | 0.7249 | 0.0648 | 0.3677 | 0.051* | |
H8B | 0.7040 | 0.0240 | 0.4641 | 0.051* | |
C9 | 0.5494 (3) | −0.0685 (2) | 0.2431 (2) | 0.0343 (7) | |
C10 | 0.6233 (3) | −0.0580 (3) | 0.1527 (2) | 0.0456 (8) | |
C11 | 0.4814 (3) | −0.1988 (2) | 0.0927 (2) | 0.0419 (7) | |
C12 | 0.4684 (3) | −0.1674 (2) | 0.1958 (2) | 0.0334 (7) | |
C13 | 0.4013 (3) | −0.2311 (2) | 0.2391 (2) | 0.0436 (8) | |
H13 | 0.3943 | −0.2123 | 0.3085 | 0.052* | |
C14 | 0.3442 (3) | −0.3240 (3) | 0.1776 (3) | 0.0568 (9) | |
H14 | 0.2984 | −0.3678 | 0.2061 | 0.068* | |
C15 | 0.3541 (3) | −0.3523 (3) | 0.0753 (3) | 0.0632 (10) | |
H15 | 0.3133 | −0.4142 | 0.0353 | 0.076* | |
C16 | 0.4238 (3) | −0.2905 (3) | 0.0308 (2) | 0.0591 (10) | |
H16 | 0.4315 | −0.3099 | −0.0384 | 0.071* | |
C17 | 0.1394 (3) | 0.2413 (2) | 0.0101 (2) | 0.0382 (7) | |
C18 | 0.0334 (3) | 0.1876 (3) | −0.0688 (2) | 0.0517 (9) | |
H18A | 0.0388 | 0.2133 | −0.1286 | 0.062* | |
H18B | 0.0478 | 0.1139 | −0.0880 | 0.062* | |
C19 | −0.0993 (3) | 0.1990 (3) | −0.0411 (3) | 0.0712 (11) | |
H19A | −0.1509 | 0.1382 | −0.0789 | 0.085* | 0.526 (8) |
H19B | −0.1326 | 0.2580 | −0.0609 | 0.085* | 0.526 (8) |
H19C | −0.1580 | 0.1861 | −0.1017 | 0.085* | 0.474 (8) |
H19D | −0.1084 | 0.2683 | −0.0007 | 0.085* | 0.474 (8) |
C20 | −0.1103 (6) | 0.2123 (6) | 0.0735 (5) | 0.060 (3) | 0.526 (8) |
H20A | −0.0746 | 0.2811 | 0.1105 | 0.072* | 0.526 (8) |
H20B | −0.1995 | 0.2096 | 0.0827 | 0.072* | 0.526 (8) |
C20' | −0.1269 (6) | 0.1190 (7) | 0.0208 (5) | 0.055 (3) | 0.474 (8) |
H20C | −0.2155 | 0.1201 | 0.0320 | 0.067* | 0.474 (8) |
H20D | −0.1128 | 0.0498 | −0.0195 | 0.067* | 0.474 (8) |
C21 | −0.0505 (3) | 0.1380 (3) | 0.1179 (3) | 0.0755 (12) | |
H21A | −0.0823 | 0.1437 | 0.1821 | 0.091* | 0.526 (8) |
H21B | −0.0782 | 0.0702 | 0.0752 | 0.091* | 0.526 (8) |
H21C | −0.0760 | 0.2028 | 0.1580 | 0.091* | 0.474 (8) |
H21D | −0.0789 | 0.0850 | 0.1482 | 0.091* | 0.474 (8) |
C22 | 0.0939 (3) | 0.1461 (2) | 0.3227 (2) | 0.0363 (7) | |
C23 | 0.1066 (3) | 0.2535 (3) | 0.3588 (3) | 0.0537 (9) | |
H23 | 0.1430 | 0.2932 | 0.3210 | 0.064* | |
C24 | 0.0655 (3) | 0.3022 (3) | 0.4509 (3) | 0.0634 (10) | |
H24 | 0.0752 | 0.3743 | 0.4748 | 0.076* | |
C25 | 0.0102 (3) | 0.2444 (3) | 0.5073 (2) | 0.0537 (9) | |
C26 | −0.0038 (3) | 0.1383 (3) | 0.4723 (2) | 0.0506 (9) | |
H26 | −0.0410 | 0.0986 | 0.5098 | 0.061* | |
C27 | 0.0383 (3) | 0.0908 (3) | 0.3799 (2) | 0.0452 (8) | |
H27 | 0.0284 | 0.0186 | 0.3561 | 0.054* | |
C28 | −0.0814 (4) | 0.2430 (4) | 0.6594 (3) | 0.0872 (14) | |
H28A | −0.1557 | 0.2023 | 0.6229 | 0.131* | |
H28B | −0.1038 | 0.2904 | 0.7198 | 0.131* | |
H28C | −0.0202 | 0.1976 | 0.6778 | 0.131* | |
C29 | 0.5342 (3) | 0.1858 (2) | 0.4566 (2) | 0.0377 (7) | |
C30 | 0.6377 (3) | 0.2543 (2) | 0.4795 (2) | 0.0484 (8) | |
H30 | 0.7133 | 0.2328 | 0.4548 | 0.058* | |
C31 | 0.6330 (3) | 0.3568 (3) | 0.5397 (2) | 0.0528 (9) | |
H31 | 0.7047 | 0.4023 | 0.5544 | 0.063* | |
C32 | 0.5218 (3) | 0.3889 (2) | 0.5762 (2) | 0.0501 (8) | |
C33 | 0.4161 (3) | 0.3213 (3) | 0.5525 (2) | 0.0556 (9) | |
H33 | 0.3400 | 0.3436 | 0.5760 | 0.067* | |
C34 | 0.4219 (3) | 0.2215 (3) | 0.4946 (2) | 0.0497 (8) | |
H34 | 0.3497 | 0.1765 | 0.4803 | 0.060* | |
C35 | 0.6123 (4) | 0.5585 (3) | 0.6673 (3) | 0.0910 (14) | |
H35A | 0.6765 | 0.5314 | 0.7063 | 0.136* | |
H35B | 0.5871 | 0.6232 | 0.7079 | 0.136* | |
H35C | 0.6453 | 0.5701 | 0.6081 | 0.136* | |
C36 | 0.2102 (3) | 0.3231 (2) | 0.0020 (2) | 0.0447 (8) | |
H36 | 0.2809 | 0.3444 | 0.0497 | 0.054* | |
C37 | 0.1887 (3) | 0.3837 (2) | −0.0746 (2) | 0.0429 (8) | |
C38 | 0.2867 (3) | 0.4109 (2) | −0.1239 (2) | 0.0483 (8) | |
H38 | 0.3670 | 0.3883 | −0.1103 | 0.058* | |
C39 | 0.2688 (3) | 0.4707 (2) | −0.1931 (2) | 0.0515 (9) | |
H39 | 0.3357 | 0.4862 | −0.2267 | 0.062* | |
C40 | 0.1516 (4) | 0.5068 (3) | −0.2116 (3) | 0.0592 (10) | |
C41 | 0.0529 (4) | 0.4827 (3) | −0.1632 (3) | 0.0778 (12) | |
H41 | −0.0263 | 0.5077 | −0.1752 | 0.093* | |
C42 | 0.0719 (3) | 0.4209 (3) | −0.0962 (3) | 0.0641 (10) | |
H42 | 0.0038 | 0.4038 | −0.0647 | 0.077* | |
C43 | 0.2215 (5) | 0.6079 (4) | −0.3182 (4) | 0.1166 (19) | |
H43A | 0.2803 | 0.6490 | −0.2637 | 0.175* | |
H43B | 0.1888 | 0.6508 | −0.3604 | 0.175* | |
H43C | 0.2639 | 0.5517 | −0.3579 | 0.175* | |
C44 | 0.7399 (3) | −0.1444 (3) | 0.3092 (3) | 0.0591 (10) | |
H44A | 0.7084 | −0.2115 | 0.2669 | 0.089* | |
H44B | 0.7833 | −0.1525 | 0.3715 | 0.089* | |
H44C | 0.7975 | −0.1129 | 0.2745 | 0.089* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0319 (4) | 0.0480 (5) | 0.0391 (4) | −0.0023 (3) | 0.0053 (3) | 0.0221 (4) |
N1 | 0.0307 (13) | 0.0397 (14) | 0.0281 (12) | −0.0001 (11) | 0.0044 (10) | 0.0150 (11) |
N2 | 0.0351 (14) | 0.0394 (14) | 0.0286 (12) | −0.0003 (11) | 0.0045 (11) | 0.0142 (11) |
N3 | 0.0393 (14) | 0.0412 (15) | 0.0355 (14) | 0.0078 (12) | −0.0034 (11) | 0.0061 (12) |
N4 | 0.0572 (18) | 0.069 (2) | 0.0337 (16) | 0.0104 (15) | 0.0222 (14) | 0.0107 (15) |
O1 | 0.0397 (12) | 0.0464 (13) | 0.0454 (12) | 0.0013 (9) | 0.0127 (10) | 0.0255 (10) |
O2 | 0.0484 (14) | 0.0693 (16) | 0.0762 (16) | −0.0011 (12) | 0.0310 (13) | 0.0260 (13) |
O3 | 0.0822 (19) | 0.094 (2) | 0.0563 (16) | 0.0121 (15) | 0.0264 (15) | −0.0023 (15) |
O4 | 0.099 (2) | 0.0437 (16) | 0.0835 (19) | 0.0048 (14) | 0.0213 (16) | −0.0032 (14) |
O5 | 0.097 (2) | 0.095 (2) | 0.102 (2) | 0.0202 (17) | 0.0217 (17) | 0.0721 (18) |
C1 | 0.0342 (16) | 0.0390 (17) | 0.0275 (15) | 0.0002 (13) | 0.0051 (12) | 0.0138 (13) |
C2 | 0.0370 (16) | 0.0349 (17) | 0.0243 (15) | 0.0000 (13) | 0.0050 (13) | 0.0064 (13) |
C3 | 0.0356 (16) | 0.0352 (17) | 0.0210 (14) | −0.0025 (13) | 0.0073 (12) | 0.0066 (13) |
C4 | 0.0374 (17) | 0.0369 (17) | 0.0285 (15) | 0.0002 (13) | 0.0030 (13) | 0.0110 (13) |
C5 | 0.0375 (17) | 0.054 (2) | 0.0339 (16) | −0.0006 (14) | 0.0015 (14) | 0.0196 (15) |
C6 | 0.0309 (16) | 0.0441 (18) | 0.0341 (16) | −0.0064 (13) | 0.0038 (13) | 0.0147 (14) |
C7 | 0.0378 (17) | 0.0427 (18) | 0.0275 (15) | 0.0026 (14) | 0.0029 (13) | 0.0138 (14) |
C8 | 0.0388 (18) | 0.051 (2) | 0.0346 (17) | 0.0007 (15) | −0.0048 (14) | 0.0085 (15) |
C9 | 0.0359 (16) | 0.0370 (17) | 0.0310 (16) | 0.0041 (13) | 0.0055 (13) | 0.0096 (13) |
C10 | 0.0406 (19) | 0.055 (2) | 0.048 (2) | 0.0130 (17) | 0.0172 (16) | 0.0193 (18) |
C11 | 0.0426 (18) | 0.050 (2) | 0.0330 (17) | 0.0074 (15) | 0.0057 (15) | 0.0098 (15) |
C12 | 0.0331 (16) | 0.0367 (17) | 0.0289 (15) | 0.0059 (13) | 0.0049 (13) | 0.0048 (13) |
C13 | 0.0439 (19) | 0.043 (2) | 0.0450 (18) | 0.0013 (15) | 0.0088 (15) | 0.0117 (16) |
C14 | 0.053 (2) | 0.044 (2) | 0.071 (3) | −0.0026 (17) | 0.008 (2) | 0.0120 (19) |
C15 | 0.053 (2) | 0.049 (2) | 0.074 (3) | −0.0001 (18) | −0.002 (2) | −0.005 (2) |
C16 | 0.063 (2) | 0.063 (2) | 0.0375 (19) | 0.0111 (19) | −0.0006 (18) | −0.0102 (18) |
C17 | 0.0431 (18) | 0.0414 (18) | 0.0318 (16) | 0.0024 (14) | 0.0018 (14) | 0.0136 (14) |
C18 | 0.054 (2) | 0.059 (2) | 0.0441 (19) | 0.0033 (17) | −0.0063 (17) | 0.0212 (17) |
C19 | 0.054 (2) | 0.107 (3) | 0.066 (2) | 0.005 (2) | −0.0063 (19) | 0.051 (2) |
C20 | 0.035 (4) | 0.073 (6) | 0.083 (6) | 0.016 (4) | 0.010 (4) | 0.038 (5) |
C20' | 0.045 (4) | 0.064 (6) | 0.061 (5) | −0.001 (4) | 0.004 (4) | 0.024 (5) |
C21 | 0.0333 (19) | 0.136 (4) | 0.073 (3) | −0.009 (2) | −0.0038 (19) | 0.062 (3) |
C22 | 0.0283 (15) | 0.048 (2) | 0.0357 (16) | 0.0012 (13) | 0.0043 (13) | 0.0165 (15) |
C23 | 0.055 (2) | 0.052 (2) | 0.058 (2) | −0.0041 (17) | 0.0182 (18) | 0.0178 (18) |
C24 | 0.067 (2) | 0.049 (2) | 0.069 (3) | 0.0024 (18) | 0.020 (2) | 0.003 (2) |
C25 | 0.045 (2) | 0.075 (3) | 0.0387 (19) | 0.0073 (18) | 0.0063 (16) | 0.0079 (19) |
C26 | 0.051 (2) | 0.067 (3) | 0.0407 (19) | 0.0037 (18) | 0.0128 (16) | 0.0237 (18) |
C27 | 0.0444 (19) | 0.055 (2) | 0.0409 (18) | 0.0012 (15) | 0.0109 (15) | 0.0187 (16) |
C28 | 0.084 (3) | 0.140 (4) | 0.044 (2) | 0.031 (3) | 0.033 (2) | 0.023 (2) |
C29 | 0.0437 (18) | 0.0446 (19) | 0.0258 (15) | 0.0020 (15) | 0.0027 (14) | 0.0115 (14) |
C30 | 0.049 (2) | 0.049 (2) | 0.0469 (19) | 0.0004 (16) | 0.0119 (16) | 0.0104 (17) |
C31 | 0.058 (2) | 0.048 (2) | 0.050 (2) | −0.0088 (17) | 0.0044 (18) | 0.0098 (17) |
C32 | 0.068 (2) | 0.039 (2) | 0.0427 (19) | 0.0034 (18) | 0.0067 (18) | 0.0091 (16) |
C33 | 0.060 (2) | 0.049 (2) | 0.057 (2) | 0.0146 (18) | 0.0185 (18) | 0.0060 (18) |
C34 | 0.049 (2) | 0.051 (2) | 0.047 (2) | 0.0023 (16) | 0.0065 (16) | 0.0090 (17) |
C35 | 0.120 (4) | 0.046 (2) | 0.095 (3) | −0.019 (2) | 0.001 (3) | 0.004 (2) |
C36 | 0.052 (2) | 0.048 (2) | 0.0336 (17) | −0.0012 (16) | −0.0038 (15) | 0.0139 (15) |
C37 | 0.056 (2) | 0.0379 (18) | 0.0360 (17) | 0.0020 (16) | 0.0036 (16) | 0.0120 (14) |
C38 | 0.056 (2) | 0.0430 (19) | 0.0482 (19) | 0.0057 (16) | 0.0075 (17) | 0.0147 (16) |
C39 | 0.069 (2) | 0.046 (2) | 0.0453 (19) | 0.0055 (18) | 0.0179 (18) | 0.0178 (16) |
C40 | 0.075 (3) | 0.057 (2) | 0.058 (2) | 0.013 (2) | 0.010 (2) | 0.0354 (19) |
C41 | 0.068 (3) | 0.088 (3) | 0.103 (3) | 0.023 (2) | 0.021 (2) | 0.064 (3) |
C42 | 0.064 (2) | 0.067 (2) | 0.079 (3) | 0.0117 (19) | 0.023 (2) | 0.045 (2) |
C43 | 0.122 (4) | 0.142 (4) | 0.141 (4) | 0.048 (3) | 0.064 (4) | 0.115 (4) |
C44 | 0.052 (2) | 0.059 (2) | 0.063 (2) | 0.0202 (18) | −0.0009 (18) | 0.0104 (19) |
Geometric parameters (Å, º) top
S1—C3 | 1.739 (3) | C20—C21 | 1.422 (6) |
S1—C1 | 1.833 (3) | C20—H19D | 1.4058 |
N1—C2 | 1.374 (3) | C20—H20A | 0.9700 |
N1—C3 | 1.384 (3) | C20—H20B | 0.9700 |
N1—C6 | 1.480 (3) | C20—H21C | 1.2182 |
N2—C3 | 1.273 (3) | C20'—C21 | 1.446 (6) |
N2—C4 | 1.433 (3) | C20'—H19A | 1.4509 |
N3—C8 | 1.453 (4) | C20'—H20C | 0.9700 |
N3—C44 | 1.462 (4) | C20'—H20D | 0.9700 |
N3—C9 | 1.472 (3) | C20'—H21B | 1.1976 |
N4—C10 | 1.362 (4) | C21—H21A | 0.9599 |
N4—C11 | 1.400 (4) | C21—H21B | 0.9600 |
N4—H4 | 0.863 (10) | C21—H21C | 0.9600 |
O1—C2 | 1.217 (3) | C21—H21D | 0.9600 |
O2—C10 | 1.207 (4) | C22—C27 | 1.366 (4) |
O3—C25 | 1.374 (4) | C22—C23 | 1.384 (4) |
O3—C28 | 1.427 (4) | C23—C24 | 1.384 (4) |
O4—C32 | 1.375 (4) | C23—H23 | 0.9300 |
O4—C35 | 1.413 (4) | C24—C25 | 1.379 (4) |
O5—C40 | 1.385 (4) | C24—H24 | 0.9300 |
O5—C43 | 1.391 (5) | C25—C26 | 1.367 (5) |
C1—C2 | 1.536 (4) | C26—C27 | 1.388 (4) |
C1—C7 | 1.566 (4) | C26—H26 | 0.9300 |
C1—C9 | 1.607 (4) | C27—H27 | 0.9300 |
C4—C5 | 1.331 (4) | C28—H28A | 0.9600 |
C4—C17 | 1.494 (4) | C28—H28B | 0.9600 |
C5—C21 | 1.497 (4) | C28—H28C | 0.9600 |
C5—C6 | 1.519 (4) | C29—C30 | 1.363 (4) |
C6—C22 | 1.526 (4) | C29—C34 | 1.400 (4) |
C6—H6 | 0.9800 | C30—C31 | 1.406 (4) |
C7—C8 | 1.503 (4) | C30—H30 | 0.9300 |
C7—C29 | 1.519 (4) | C31—C32 | 1.369 (4) |
C7—H7 | 0.9800 | C31—H31 | 0.9300 |
C8—H8A | 0.9700 | C32—C33 | 1.375 (4) |
C8—H8B | 0.9700 | C33—C34 | 1.369 (4) |
C9—C12 | 1.507 (4) | C33—H33 | 0.9300 |
C9—C10 | 1.564 (4) | C34—H34 | 0.9300 |
C11—C16 | 1.378 (4) | C35—H35A | 0.9600 |
C11—C12 | 1.389 (4) | C35—H35B | 0.9600 |
C12—C13 | 1.373 (4) | C35—H35C | 0.9600 |
C13—C14 | 1.386 (4) | C36—C37 | 1.481 (4) |
C13—H13 | 0.9300 | C36—H36 | 0.9300 |
C14—C15 | 1.372 (5) | C37—C42 | 1.383 (4) |
C14—H14 | 0.9300 | C37—C38 | 1.385 (4) |
C15—C16 | 1.380 (5) | C38—C39 | 1.387 (4) |
C15—H15 | 0.9300 | C38—H38 | 0.9300 |
C16—H16 | 0.9300 | C39—C40 | 1.373 (5) |
C17—C36 | 1.338 (4) | C39—H39 | 0.9300 |
C17—C18 | 1.502 (4) | C40—C41 | 1.367 (5) |
C18—C19 | 1.500 (4) | C41—C42 | 1.385 (4) |
C18—H18A | 0.9700 | C41—H41 | 0.9300 |
C18—H18B | 0.9700 | C42—H42 | 0.9300 |
C19—C20 | 1.552 (6) | C43—H43A | 0.9600 |
C19—C20' | 1.558 (6) | C43—H43B | 0.9600 |
C19—H19A | 0.9600 | C43—H43C | 0.9600 |
C19—H19B | 0.9601 | C44—H44A | 0.9600 |
C19—H19C | 0.9600 | C44—H44B | 0.9600 |
C19—H19D | 0.9600 | C44—H44C | 0.9600 |
| | | |
C3—S1—C1 | 93.26 (12) | H20A—C20—H21C | 76.1 |
C2—N1—C3 | 116.5 (2) | H20B—C20—H21C | 93.7 |
C2—N1—C6 | 122.7 (2) | C21—C20'—C19 | 114.3 (5) |
C3—N1—C6 | 120.5 (2) | C21—C20'—H19A | 149.9 |
C3—N2—C4 | 117.3 (2) | C19—C20'—H19A | 37.0 |
C8—N3—C44 | 115.9 (2) | C21—C20'—H20C | 108.7 |
C8—N3—C9 | 108.0 (2) | C19—C20'—H20C | 108.7 |
C44—N3—C9 | 115.7 (2) | H19A—C20'—H20C | 93.7 |
C10—N4—C11 | 111.9 (2) | C21—C20'—H20D | 108.7 |
C10—N4—H4 | 118 (2) | C19—C20'—H20D | 108.7 |
C11—N4—H4 | 123 (2) | H19A—C20'—H20D | 82.1 |
C25—O3—C28 | 117.3 (3) | H20C—C20'—H20D | 107.6 |
C32—O4—C35 | 118.7 (3) | C21—C20'—H21B | 41.3 |
C40—O5—C43 | 117.8 (3) | C19—C20'—H21B | 143.7 |
C2—C1—C7 | 109.1 (2) | H19A—C20'—H21B | 150.2 |
C2—C1—C9 | 114.1 (2) | H20C—C20'—H21B | 105.7 |
C7—C1—C9 | 102.9 (2) | H20D—C20'—H21B | 70.7 |
C2—C1—S1 | 105.04 (17) | C20—C21—C20' | 52.3 (4) |
C7—C1—S1 | 113.46 (19) | C20—C21—C5 | 119.4 (4) |
C9—C1—S1 | 112.51 (17) | C20'—C21—C5 | 127.0 (4) |
O1—C2—N1 | 122.9 (3) | C20—C21—H21A | 107.3 |
O1—C2—C1 | 124.0 (2) | C20'—C21—H21A | 125.5 |
N1—C2—C1 | 113.0 (2) | C5—C21—H21A | 107.3 |
N2—C3—N1 | 125.6 (2) | C20—C21—H21B | 107.3 |
N2—C3—S1 | 122.2 (2) | C20'—C21—H21B | 55.4 |
N1—C3—S1 | 112.09 (19) | C5—C21—H21B | 107.8 |
C5—C4—N2 | 122.7 (2) | H21A—C21—H21B | 107.2 |
C5—C4—C17 | 125.1 (3) | C20—C21—H21C | 57.7 |
N2—C4—C17 | 112.2 (2) | C20'—C21—H21C | 105.6 |
C4—C5—C21 | 127.3 (3) | C5—C21—H21C | 106.0 |
C4—C5—C6 | 121.4 (3) | H21A—C21—H21C | 57.9 |
C21—C5—C6 | 111.2 (2) | H21B—C21—H21C | 145.9 |
N1—C6—C5 | 109.8 (2) | C20—C21—H21D | 135.2 |
N1—C6—C22 | 111.4 (2) | C20'—C21—H21D | 105.4 |
C5—C6—C22 | 112.8 (2) | C5—C21—H21D | 105.1 |
N1—C6—H6 | 107.5 | H21A—C21—H21D | 49.5 |
C5—C6—H6 | 107.5 | H21B—C21—H21D | 60.8 |
C22—C6—H6 | 107.5 | H21C—C21—H21D | 106.3 |
C8—C7—C29 | 117.9 (2) | C27—C22—C23 | 118.0 (3) |
C8—C7—C1 | 102.5 (2) | C27—C22—C6 | 120.6 (3) |
C29—C7—C1 | 117.5 (2) | C23—C22—C6 | 121.4 (3) |
C8—C7—H7 | 106.0 | C24—C23—C22 | 120.4 (3) |
C29—C7—H7 | 106.0 | C24—C23—H23 | 119.8 |
C1—C7—H7 | 106.0 | C22—C23—H23 | 119.8 |
N3—C8—C7 | 101.4 (2) | C25—C24—C23 | 120.4 (3) |
N3—C8—H8A | 111.5 | C25—C24—H24 | 119.8 |
C7—C8—H8A | 111.5 | C23—C24—H24 | 119.8 |
N3—C8—H8B | 111.5 | C26—C25—O3 | 124.4 (3) |
C7—C8—H8B | 111.5 | C26—C25—C24 | 119.8 (3) |
H8A—C8—H8B | 109.3 | O3—C25—C24 | 115.7 (3) |
N3—C9—C12 | 111.4 (2) | C25—C26—C27 | 119.0 (3) |
N3—C9—C10 | 112.5 (2) | C25—C26—H26 | 120.5 |
C12—C9—C10 | 101.5 (2) | C27—C26—H26 | 120.5 |
N3—C9—C1 | 102.9 (2) | C22—C27—C26 | 122.4 (3) |
C12—C9—C1 | 118.9 (2) | C22—C27—H27 | 118.8 |
C10—C9—C1 | 109.9 (2) | C26—C27—H27 | 118.8 |
O2—C10—N4 | 127.2 (3) | O3—C28—H28A | 109.5 |
O2—C10—C9 | 125.9 (3) | O3—C28—H28B | 109.5 |
N4—C10—C9 | 106.8 (3) | H28A—C28—H28B | 109.5 |
C16—C11—C12 | 121.9 (3) | O3—C28—H28C | 109.5 |
C16—C11—N4 | 128.2 (3) | H28A—C28—H28C | 109.5 |
C12—C11—N4 | 109.6 (3) | H28B—C28—H28C | 109.5 |
C13—C12—C11 | 119.7 (3) | C30—C29—C34 | 117.4 (3) |
C13—C12—C9 | 130.9 (3) | C30—C29—C7 | 122.9 (3) |
C11—C12—C9 | 109.0 (3) | C34—C29—C7 | 119.5 (3) |
C12—C13—C14 | 118.7 (3) | C29—C30—C31 | 121.7 (3) |
C12—C13—H13 | 120.6 | C29—C30—H30 | 119.1 |
C14—C13—H13 | 120.6 | C31—C30—H30 | 119.1 |
C15—C14—C13 | 121.0 (3) | C32—C31—C30 | 119.3 (3) |
C15—C14—H14 | 119.5 | C32—C31—H31 | 120.3 |
C13—C14—H14 | 119.5 | C30—C31—H31 | 120.3 |
C14—C15—C16 | 121.1 (3) | C31—C32—C33 | 119.7 (3) |
C14—C15—H15 | 119.5 | C31—C32—O4 | 124.6 (3) |
C16—C15—H15 | 119.5 | C33—C32—O4 | 115.7 (3) |
C11—C16—C15 | 117.6 (3) | C34—C33—C32 | 120.5 (3) |
C11—C16—H16 | 121.2 | C34—C33—H33 | 119.7 |
C15—C16—H16 | 121.2 | C32—C33—H33 | 119.7 |
C36—C17—C4 | 120.1 (3) | C33—C34—C29 | 121.3 (3) |
C36—C17—C18 | 123.2 (3) | C33—C34—H34 | 119.3 |
C4—C17—C18 | 116.3 (3) | C29—C34—H34 | 119.3 |
C19—C18—C17 | 117.6 (3) | O4—C35—H35A | 109.5 |
C19—C18—H18A | 107.9 | O4—C35—H35B | 109.5 |
C17—C18—H18A | 107.9 | H35A—C35—H35B | 109.5 |
C19—C18—H18B | 107.9 | O4—C35—H35C | 109.5 |
C17—C18—H18B | 107.9 | H35A—C35—H35C | 109.5 |
H18A—C18—H18B | 107.2 | H35B—C35—H35C | 109.5 |
C18—C19—C20 | 114.1 (3) | C17—C36—C37 | 127.3 (3) |
C18—C19—C20' | 108.2 (4) | C17—C36—H36 | 116.4 |
C20—C19—C20' | 47.9 (3) | C37—C36—H36 | 116.4 |
C18—C19—H19A | 108.9 | C42—C37—C38 | 116.6 (3) |
C20—C19—H19A | 108.1 | C42—C37—C36 | 121.9 (3) |
C20'—C19—H19A | 65.4 | C38—C37—C36 | 121.4 (3) |
C18—C19—H19B | 108.7 | C37—C38—C39 | 122.0 (3) |
C20—C19—H19B | 109.2 | C37—C38—H38 | 119.0 |
C20'—C19—H19B | 142.5 | C39—C38—H38 | 119.0 |
H19A—C19—H19B | 107.8 | C40—C39—C38 | 119.4 (3) |
C18—C19—H19C | 109.8 | C40—C39—H39 | 120.3 |
C20—C19—H19C | 135.4 | C38—C39—H39 | 120.3 |
C20'—C19—H19C | 110.3 | C41—C40—C39 | 120.2 (3) |
H19A—C19—H19C | 48.0 | C41—C40—O5 | 115.0 (3) |
H19B—C19—H19C | 62.0 | C39—C40—O5 | 124.8 (3) |
C18—C19—H19D | 110.4 | C40—C41—C42 | 119.5 (3) |
C20—C19—H19D | 63.0 | C40—C41—H41 | 120.2 |
C20'—C19—H19D | 109.6 | C42—C41—H41 | 120.2 |
H19A—C19—H19D | 139.7 | C37—C42—C41 | 122.2 (3) |
H19B—C19—H19D | 50.2 | C37—C42—H42 | 118.9 |
H19C—C19—H19D | 108.5 | C41—C42—H42 | 118.9 |
C21—C20—C19 | 116.2 (5) | O5—C43—H43A | 109.5 |
C21—C20—H19D | 146.3 | O5—C43—H43B | 109.5 |
C19—C20—H19D | 37.5 | H43A—C43—H43B | 109.5 |
C21—C20—H20A | 108.2 | O5—C43—H43C | 109.5 |
C19—C20—H20A | 108.2 | H43A—C43—H43C | 109.5 |
H19D—C20—H20A | 75.4 | H43B—C43—H43C | 109.5 |
C21—C20—H20B | 108.2 | N3—C44—H44A | 109.5 |
C19—C20—H20B | 108.2 | N3—C44—H44B | 109.5 |
H19D—C20—H20B | 102.0 | H44A—C44—H44B | 109.5 |
H20A—C20—H20B | 107.4 | N3—C44—H44C | 109.5 |
C21—C20—H21C | 41.8 | H44A—C44—H44C | 109.5 |
C19—C20—H21C | 154.5 | H44B—C44—H44C | 109.5 |
H19D—C20—H21C | 150.5 | | |
| | | |
C3—S1—C1—C2 | −2.84 (19) | C10—C9—C12—C11 | −7.2 (3) |
C3—S1—C1—C7 | −121.90 (19) | C1—C9—C12—C11 | 113.4 (3) |
C3—S1—C1—C9 | 121.79 (19) | C11—C12—C13—C14 | −2.3 (4) |
C3—N1—C2—O1 | 178.2 (2) | C9—C12—C13—C14 | −173.7 (3) |
C6—N1—C2—O1 | 4.3 (4) | C12—C13—C14—C15 | 0.1 (5) |
C3—N1—C2—C1 | 0.8 (3) | C13—C14—C15—C16 | 1.5 (5) |
C6—N1—C2—C1 | −173.0 (2) | C12—C11—C16—C15 | −1.5 (5) |
C7—C1—C2—O1 | −53.7 (3) | N4—C11—C16—C15 | 172.1 (3) |
C9—C1—C2—O1 | 60.7 (3) | C14—C15—C16—C11 | −0.8 (5) |
S1—C1—C2—O1 | −175.6 (2) | C5—C4—C17—C36 | 150.6 (3) |
C7—C1—C2—N1 | 123.6 (2) | N2—C4—C17—C36 | −31.5 (4) |
C9—C1—C2—N1 | −122.0 (2) | C5—C4—C17—C18 | −36.2 (4) |
S1—C1—C2—N1 | 1.7 (3) | N2—C4—C17—C18 | 141.8 (3) |
C4—N2—C3—N1 | −2.5 (4) | C36—C17—C18—C19 | −110.9 (4) |
C4—N2—C3—S1 | 174.39 (19) | C4—C17—C18—C19 | 76.0 (4) |
C2—N1—C3—N2 | 174.0 (3) | C17—C18—C19—C20 | −30.4 (5) |
C6—N1—C3—N2 | −12.0 (4) | C17—C18—C19—C20' | −81.7 (5) |
C2—N1—C3—S1 | −3.1 (3) | C18—C19—C20—C21 | −50.5 (7) |
C6—N1—C3—S1 | 170.84 (19) | C20'—C19—C20—C21 | 42.9 (5) |
C1—S1—C3—N2 | −173.7 (2) | C18—C19—C20'—C21 | 65.1 (6) |
C1—S1—C3—N1 | 3.5 (2) | C20—C19—C20'—C21 | −41.2 (5) |
C3—N2—C4—C5 | 8.4 (4) | C19—C20—C21—C20' | −43.5 (5) |
C3—N2—C4—C17 | −169.6 (2) | C19—C20—C21—C5 | 72.4 (7) |
N2—C4—C5—C21 | 175.0 (3) | C19—C20'—C21—C20 | 42.4 (5) |
C17—C4—C5—C21 | −7.3 (5) | C19—C20'—C21—C5 | −58.7 (8) |
N2—C4—C5—C6 | 0.4 (4) | C4—C5—C21—C20 | −18.6 (6) |
C17—C4—C5—C6 | 178.2 (3) | C6—C5—C21—C20 | 156.5 (4) |
C2—N1—C6—C5 | −167.9 (2) | C4—C5—C21—C20' | 44.4 (7) |
C3—N1—C6—C5 | 18.5 (3) | C6—C5—C21—C20' | −140.6 (5) |
C2—N1—C6—C22 | 66.3 (3) | N1—C6—C22—C27 | −104.0 (3) |
C3—N1—C6—C22 | −107.3 (3) | C5—C6—C22—C27 | 131.9 (3) |
C4—C5—C6—N1 | −13.0 (4) | N1—C6—C22—C23 | 78.8 (3) |
C21—C5—C6—N1 | 171.6 (3) | C5—C6—C22—C23 | −45.3 (4) |
C4—C5—C6—C22 | 112.0 (3) | C27—C22—C23—C24 | 0.9 (5) |
C21—C5—C6—C22 | −63.4 (3) | C6—C22—C23—C24 | 178.1 (3) |
C2—C1—C7—C8 | 149.5 (2) | C22—C23—C24—C25 | −0.6 (5) |
C9—C1—C7—C8 | 28.0 (3) | C28—O3—C25—C26 | 3.4 (5) |
S1—C1—C7—C8 | −93.8 (2) | C28—O3—C25—C24 | −177.4 (3) |
C2—C1—C7—C29 | −79.6 (3) | C23—C24—C25—C26 | 0.1 (5) |
C9—C1—C7—C29 | 158.9 (2) | C23—C24—C25—O3 | −179.1 (3) |
S1—C1—C7—C29 | 37.1 (3) | O3—C25—C26—C27 | 179.2 (3) |
C44—N3—C8—C7 | 178.1 (2) | C24—C25—C26—C27 | 0.1 (5) |
C9—N3—C8—C7 | 46.5 (3) | C23—C22—C27—C26 | −0.7 (4) |
C29—C7—C8—N3 | −175.5 (2) | C6—C22—C27—C26 | −178.0 (3) |
C1—C7—C8—N3 | −44.9 (3) | C25—C26—C27—C22 | 0.2 (5) |
C8—N3—C9—C12 | −156.0 (2) | C8—C7—C29—C30 | 18.0 (4) |
C44—N3—C9—C12 | 72.3 (3) | C1—C7—C29—C30 | −105.4 (3) |
C8—N3—C9—C10 | 90.8 (3) | C8—C7—C29—C34 | −156.3 (3) |
C44—N3—C9—C10 | −40.9 (3) | C1—C7—C29—C34 | 80.3 (3) |
C8—N3—C9—C1 | −27.4 (3) | C34—C29—C30—C31 | 0.5 (4) |
C44—N3—C9—C1 | −159.2 (2) | C7—C29—C30—C31 | −173.9 (3) |
C2—C1—C9—N3 | −119.4 (2) | C29—C30—C31—C32 | 0.0 (5) |
C7—C1—C9—N3 | −1.4 (3) | C30—C31—C32—C33 | −1.0 (5) |
S1—C1—C9—N3 | 121.06 (19) | C30—C31—C32—O4 | 178.8 (3) |
C2—C1—C9—C12 | 4.3 (3) | C35—O4—C32—C31 | −1.9 (5) |
C7—C1—C9—C12 | 122.3 (2) | C35—O4—C32—C33 | 177.9 (3) |
S1—C1—C9—C12 | −115.2 (2) | C31—C32—C33—C34 | 1.6 (5) |
C2—C1—C9—C10 | 120.5 (2) | O4—C32—C33—C34 | −178.3 (3) |
C7—C1—C9—C10 | −121.5 (2) | C32—C33—C34—C29 | −1.1 (5) |
S1—C1—C9—C10 | 1.0 (3) | C30—C29—C34—C33 | 0.1 (4) |
C11—N4—C10—O2 | 166.5 (3) | C7—C29—C34—C33 | 174.7 (3) |
C11—N4—C10—C9 | −10.5 (3) | C4—C17—C36—C37 | −178.2 (3) |
N3—C9—C10—O2 | −47.3 (4) | C18—C17—C36—C37 | 9.0 (5) |
C12—C9—C10—O2 | −166.5 (3) | C17—C36—C37—C42 | 49.0 (5) |
C1—C9—C10—O2 | 66.7 (4) | C17—C36—C37—C38 | −134.7 (3) |
N3—C9—C10—N4 | 129.7 (2) | C42—C37—C38—C39 | −1.2 (5) |
C12—C9—C10—N4 | 10.5 (3) | C36—C37—C38—C39 | −177.7 (3) |
C1—C9—C10—N4 | −116.3 (3) | C37—C38—C39—C40 | 1.9 (5) |
C10—N4—C11—C16 | −168.2 (3) | C38—C39—C40—C41 | −0.9 (5) |
C10—N4—C11—C12 | 6.0 (4) | C38—C39—C40—O5 | 179.6 (3) |
C16—C11—C12—C13 | 3.1 (4) | C43—O5—C40—C41 | 170.5 (4) |
N4—C11—C12—C13 | −171.5 (3) | C43—O5—C40—C39 | −9.9 (6) |
C16—C11—C12—C9 | 176.2 (3) | C39—C40—C41—C42 | −0.6 (6) |
N4—C11—C12—C9 | 1.6 (3) | O5—C40—C41—C42 | 179.0 (3) |
N3—C9—C12—C13 | 44.9 (4) | C38—C37—C42—C41 | −0.4 (5) |
C10—C9—C12—C13 | 164.9 (3) | C36—C37—C42—C41 | 176.1 (3) |
C1—C9—C12—C13 | −74.5 (4) | C40—C41—C42—C37 | 1.3 (6) |
N3—C9—C12—C11 | −127.2 (2) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4···N2i | 0.86 (1) | 2.16 (1) | 3.014 (3) | 173 (3) |
Symmetry code: (i) −x+1, −y, −z. |
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