Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011177/hg6166sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011177/hg6166Isup2.hkl |
CCDC reference: 272002
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.069
- wR factor = 0.243
- Data-to-parameter ratio = 13.8
checkCIF/PLATON results
No syntax errors found
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.625 Test value = 0.525 DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.84 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.62 e/A 3 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C34' PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); 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.
C33H25N·0.25C6H14 | F(000) = 946 |
Mr = 445.07 | Dx = 1.081 Mg m−3 |
Monoclinic, P21/c | Melting point: 408 K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 13.228 (9) Å | Cell parameters from 1010 reflections |
b = 19.640 (14) Å | θ = 2.8–22.2° |
c = 11.524 (8) Å | µ = 0.06 mm−1 |
β = 114.024 (11)° | T = 293 K |
V = 2735 (3) Å3 | Plate, colorless |
Z = 4 | 0.40 × 0.30 × 0.14 mm |
Bruker SMART CCD area-detector diffractometer | 2755 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.041 |
Graphite monochromator | θmax = 25.0°, θmin = 2.0° |
φ and ω scans | h = −15→10 |
13043 measured reflections | k = −20→23 |
4814 independent reflections | l = −8→13 |
Refinement on F2 | 46 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.069 | w = 1/[σ2(Fo2) + (0.1362P)2 + 0.210P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.243 | (Δ/σ)max < 0.001 |
S = 1.09 | Δρmax = 0.63 e Å−3 |
4814 reflections | Δρmin = −0.22 e Å−3 |
349 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
N1 | 0.8287 (2) | 0.33317 (14) | −0.0977 (2) | 0.0554 (7) | |
C1 | 1.1775 (2) | 0.38870 (16) | 0.5088 (3) | 0.0481 (8) | |
C2 | 1.1087 (2) | 0.42249 (16) | 0.4042 (3) | 0.0500 (8) | |
H2 | 1.1059 | 0.4693 | 0.4141 | 0.060* | |
C3 | 1.0375 (2) | 0.39653 (15) | 0.2767 (3) | 0.0471 (7) | |
C4 | 0.9931 (3) | 0.33042 (16) | 0.2518 (3) | 0.0501 (8) | |
H4 | 1.0099 | 0.2998 | 0.3187 | 0.060* | |
C5 | 0.9251 (2) | 0.30978 (16) | 0.1304 (3) | 0.0496 (8) | |
H5 | 0.8975 | 0.2656 | 0.1164 | 0.060* | |
C6 | 0.8976 (2) | 0.35513 (16) | 0.0280 (3) | 0.0477 (7) | |
C7 | 0.9389 (3) | 0.42079 (16) | 0.0522 (3) | 0.0541 (8) | |
H7 | 0.9204 | 0.4518 | −0.0143 | 0.065* | |
C8 | 1.0071 (3) | 0.44088 (16) | 0.1737 (3) | 0.0531 (8) | |
H8 | 1.0336 | 0.4853 | 0.1873 | 0.064* | |
C9 | 0.7332 (3) | 0.29331 (17) | −0.1190 (3) | 0.0528 (8) | |
C10 | 0.6676 (3) | 0.3078 (2) | −0.0541 (3) | 0.0674 (10) | |
H10 | 0.6869 | 0.3437 | 0.0035 | 0.081* | |
C11 | 0.5749 (3) | 0.2702 (3) | −0.0733 (4) | 0.0874 (13) | |
H11 | 0.5331 | 0.2801 | −0.0272 | 0.105* | |
C12 | 0.5435 (3) | 0.2183 (3) | −0.1595 (4) | 0.0977 (16) | |
H12 | 0.4796 | 0.1935 | −0.1741 | 0.117* | |
C13 | 0.6076 (4) | 0.2033 (2) | −0.2242 (4) | 0.0941 (14) | |
H13 | 0.5866 | 0.1680 | −0.2830 | 0.113* | |
C14 | 0.7032 (3) | 0.2397 (2) | −0.2038 (3) | 0.0708 (10) | |
H14 | 0.7468 | 0.2281 | −0.2469 | 0.085* | |
C15 | 0.8587 (3) | 0.34941 (16) | −0.1999 (3) | 0.0500 (8) | |
C16 | 0.7785 (3) | 0.36122 (17) | −0.3222 (3) | 0.0607 (9) | |
H16 | 0.7038 | 0.3587 | −0.3382 | 0.073* | |
C17 | 0.8104 (4) | 0.37679 (18) | −0.4200 (3) | 0.0698 (11) | |
H17 | 0.7564 | 0.3846 | −0.5012 | 0.084* | |
C18 | 0.9200 (4) | 0.38094 (18) | −0.3994 (4) | 0.0721 (11) | |
H18 | 0.9403 | 0.3912 | −0.4658 | 0.087* | |
C19 | 0.9997 (3) | 0.36960 (17) | −0.2781 (4) | 0.0669 (10) | |
H19 | 1.0743 | 0.3729 | −0.2626 | 0.080* | |
C20 | 0.9697 (3) | 0.35348 (16) | −0.1802 (3) | 0.0560 (8) | |
H20 | 1.0244 | 0.3452 | −0.0996 | 0.067* | |
C21 | 1.2064 (2) | 0.31454 (16) | 0.5091 (3) | 0.0475 (8) | |
C22 | 1.2591 (3) | 0.29182 (19) | 0.4340 (3) | 0.0613 (9) | |
H22 | 1.2755 | 0.3226 | 0.3829 | 0.074* | |
C23 | 1.2876 (3) | 0.2242 (2) | 0.4340 (4) | 0.0718 (11) | |
H23 | 1.3216 | 0.2097 | 0.3820 | 0.086* | |
C24 | 1.2654 (3) | 0.1782 (2) | 0.5114 (4) | 0.0742 (11) | |
H24 | 1.2852 | 0.1327 | 0.5123 | 0.089* | |
C25 | 1.2141 (3) | 0.20020 (19) | 0.5869 (3) | 0.0692 (10) | |
H25 | 1.1990 | 0.1694 | 0.6391 | 0.083* | |
C26 | 1.1844 (3) | 0.26797 (18) | 0.5860 (3) | 0.0562 (8) | |
H26 | 1.1494 | 0.2822 | 0.6373 | 0.067* | |
C27 | 1.2363 (2) | 0.42682 (16) | 0.6305 (3) | 0.0502 (8) | |
C28 | 1.3397 (3) | 0.4054 (2) | 0.7173 (3) | 0.0666 (10) | |
H28 | 1.3720 | 0.3666 | 0.7007 | 0.080* | |
C29 | 1.3950 (3) | 0.4418 (2) | 0.8290 (4) | 0.0887 (13) | |
H29 | 1.4652 | 0.4280 | 0.8849 | 0.106* | |
C30 | 1.3471 (4) | 0.4984 (2) | 0.8584 (4) | 0.0880 (13) | |
H30 | 1.3836 | 0.5218 | 0.9342 | 0.106* | |
C31 | 1.2449 (3) | 0.5189 (2) | 0.7735 (4) | 0.0763 (11) | |
H31 | 1.2123 | 0.5573 | 0.7911 | 0.092* | |
C32 | 1.1897 (3) | 0.48355 (18) | 0.6624 (3) | 0.0600 (9) | |
H32 | 1.1195 | 0.4979 | 0.6071 | 0.072* | |
C33 | 0.6589 (9) | 0.5116 (7) | 0.7954 (7) | 0.066 (3) | 0.368 (9) |
H33A | 0.6108 | 0.5343 | 0.8267 | 0.099* | 0.368 (9) |
H33B | 0.7337 | 0.5264 | 0.8428 | 0.099* | 0.368 (9) |
H33C | 0.6543 | 0.4633 | 0.8049 | 0.099* | 0.368 (9) |
C34 | 0.6242 (8) | 0.5287 (6) | 0.6561 (7) | 0.091 (4) | 0.368 (9) |
H34A | 0.6131 | 0.5774 | 0.6447 | 0.110* | 0.368 (9) |
H34B | 0.6834 | 0.5162 | 0.6311 | 0.110* | 0.368 (9) |
C35 | 0.5197 (9) | 0.4929 (6) | 0.5706 (4) | 0.099 (5) | 0.368 (9) |
H35A | 0.4611 | 0.5056 | 0.5965 | 0.119* | 0.368 (9) |
H35B | 0.5312 | 0.4442 | 0.5838 | 0.119* | 0.368 (9) |
C33' | 0.6904 (17) | 0.519 (2) | 0.7762 (16) | 0.063 (8) | 0.132 (9) |
H33D | 0.6918 | 0.5033 | 0.8557 | 0.094* | 0.132 (9) |
H33E | 0.7250 | 0.5630 | 0.7877 | 0.094* | 0.132 (9) |
H33F | 0.7297 | 0.4874 | 0.7461 | 0.094* | 0.132 (9) |
C34' | 0.5706 (15) | 0.5245 (15) | 0.6791 (10) | 0.063 (8) | 0.132 (9) |
H34C | 0.5444 | 0.5707 | 0.6781 | 0.075* | 0.132 (9) |
H34D | 0.5245 | 0.4943 | 0.7034 | 0.075* | 0.132 (9) |
C35' | 0.5609 (6) | 0.505 (2) | 0.5457 (13) | 0.098 (14) | 0.132 (9) |
H35C | 0.6023 | 0.4639 | 0.5504 | 0.117* | 0.132 (9) |
H35D | 0.5927 | 0.5413 | 0.5134 | 0.117* | 0.132 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1 | 0.0583 (16) | 0.0679 (19) | 0.0379 (14) | −0.0170 (13) | 0.0176 (12) | −0.0042 (12) |
C1 | 0.0455 (16) | 0.057 (2) | 0.0447 (17) | −0.0085 (14) | 0.0209 (14) | −0.0028 (14) |
C2 | 0.0600 (19) | 0.0432 (18) | 0.0449 (17) | −0.0074 (15) | 0.0195 (15) | −0.0052 (14) |
C3 | 0.0493 (17) | 0.0452 (18) | 0.0448 (17) | −0.0024 (14) | 0.0172 (13) | −0.0013 (14) |
C4 | 0.0550 (18) | 0.0486 (19) | 0.0405 (16) | −0.0047 (15) | 0.0130 (14) | 0.0041 (13) |
C5 | 0.0514 (17) | 0.0437 (18) | 0.0503 (18) | −0.0073 (14) | 0.0170 (14) | −0.0023 (14) |
C6 | 0.0494 (17) | 0.0516 (19) | 0.0426 (17) | −0.0020 (15) | 0.0193 (14) | −0.0010 (14) |
C7 | 0.069 (2) | 0.0465 (19) | 0.0431 (17) | −0.0045 (16) | 0.0192 (15) | 0.0062 (14) |
C8 | 0.067 (2) | 0.0412 (18) | 0.0469 (18) | −0.0084 (15) | 0.0194 (15) | −0.0007 (14) |
C9 | 0.0523 (18) | 0.063 (2) | 0.0407 (16) | −0.0063 (16) | 0.0168 (14) | 0.0009 (15) |
C10 | 0.053 (2) | 0.088 (3) | 0.058 (2) | −0.0023 (19) | 0.0189 (17) | −0.0050 (18) |
C11 | 0.053 (2) | 0.134 (4) | 0.073 (3) | −0.009 (2) | 0.025 (2) | −0.004 (3) |
C12 | 0.064 (3) | 0.146 (5) | 0.079 (3) | −0.040 (3) | 0.024 (2) | 0.000 (3) |
C13 | 0.098 (3) | 0.105 (4) | 0.066 (3) | −0.047 (3) | 0.019 (2) | −0.017 (2) |
C14 | 0.080 (3) | 0.077 (3) | 0.058 (2) | −0.026 (2) | 0.0306 (18) | −0.0149 (18) |
C15 | 0.061 (2) | 0.0463 (19) | 0.0432 (17) | −0.0028 (15) | 0.0217 (15) | −0.0028 (13) |
C16 | 0.068 (2) | 0.063 (2) | 0.0484 (19) | 0.0013 (18) | 0.0213 (17) | 0.0024 (16) |
C17 | 0.101 (3) | 0.062 (2) | 0.0455 (19) | 0.007 (2) | 0.0291 (19) | 0.0084 (16) |
C18 | 0.112 (3) | 0.053 (2) | 0.075 (3) | 0.001 (2) | 0.063 (3) | 0.0037 (18) |
C19 | 0.083 (2) | 0.052 (2) | 0.084 (3) | −0.0028 (19) | 0.052 (2) | −0.0044 (19) |
C20 | 0.062 (2) | 0.052 (2) | 0.0541 (19) | 0.0007 (16) | 0.0238 (16) | −0.0003 (15) |
C21 | 0.0418 (16) | 0.055 (2) | 0.0401 (16) | −0.0016 (14) | 0.0114 (13) | −0.0032 (14) |
C22 | 0.056 (2) | 0.072 (3) | 0.062 (2) | 0.0015 (17) | 0.0291 (17) | 0.0002 (17) |
C23 | 0.058 (2) | 0.085 (3) | 0.073 (2) | 0.010 (2) | 0.0262 (19) | −0.010 (2) |
C24 | 0.074 (2) | 0.060 (2) | 0.074 (3) | 0.0120 (19) | 0.015 (2) | −0.005 (2) |
C25 | 0.084 (3) | 0.060 (2) | 0.059 (2) | 0.0032 (19) | 0.023 (2) | 0.0036 (17) |
C26 | 0.062 (2) | 0.057 (2) | 0.0481 (18) | −0.0036 (17) | 0.0217 (16) | −0.0017 (15) |
C27 | 0.0491 (18) | 0.054 (2) | 0.0431 (16) | −0.0107 (15) | 0.0148 (14) | 0.0004 (14) |
C28 | 0.060 (2) | 0.067 (2) | 0.061 (2) | −0.0097 (18) | 0.0133 (17) | −0.0084 (18) |
C29 | 0.071 (3) | 0.096 (3) | 0.067 (2) | −0.017 (2) | −0.005 (2) | −0.011 (2) |
C30 | 0.091 (3) | 0.086 (3) | 0.065 (2) | −0.018 (3) | 0.009 (2) | −0.027 (2) |
C31 | 0.086 (3) | 0.075 (3) | 0.066 (2) | −0.014 (2) | 0.029 (2) | −0.0217 (19) |
C32 | 0.061 (2) | 0.064 (2) | 0.0494 (19) | −0.0084 (17) | 0.0173 (16) | −0.0093 (16) |
C33 | 0.077 (6) | 0.058 (6) | 0.078 (6) | −0.015 (5) | 0.046 (5) | −0.023 (5) |
C34 | 0.081 (7) | 0.055 (6) | 0.145 (9) | 0.001 (5) | 0.054 (6) | 0.005 (6) |
C35 | 0.104 (8) | 0.084 (8) | 0.134 (9) | −0.004 (6) | 0.073 (7) | 0.031 (6) |
C33' | 0.062 (9) | 0.059 (9) | 0.078 (10) | −0.003 (6) | 0.039 (7) | −0.008 (6) |
C34' | 0.062 (9) | 0.059 (9) | 0.078 (10) | −0.003 (6) | 0.039 (7) | −0.008 (6) |
C35' | 0.097 (16) | 0.097 (16) | 0.102 (16) | 0.002 (10) | 0.044 (10) | 0.015 (9) |
N1—C9 | 1.421 (4) | C21—C22 | 1.388 (4) |
N1—C15 | 1.422 (4) | C22—C23 | 1.379 (5) |
N1—C6 | 1.428 (4) | C22—H22 | 0.9300 |
C1—C2 | 1.352 (4) | C23—C24 | 1.383 (5) |
C1—C27 | 1.499 (4) | C23—H23 | 0.9300 |
C1—C21 | 1.505 (5) | C24—C25 | 1.374 (5) |
C2—C3 | 1.476 (4) | C24—H24 | 0.9300 |
C2—H2 | 0.9300 | C25—C26 | 1.386 (5) |
C3—C8 | 1.393 (4) | C25—H25 | 0.9300 |
C3—C4 | 1.406 (4) | C26—H26 | 0.9300 |
C4—C5 | 1.381 (4) | C27—C28 | 1.391 (4) |
C4—H4 | 0.9300 | C27—C32 | 1.393 (5) |
C5—C6 | 1.403 (4) | C28—C29 | 1.392 (5) |
C5—H5 | 0.9300 | C28—H28 | 0.9300 |
C6—C7 | 1.384 (4) | C29—C30 | 1.388 (6) |
C7—C8 | 1.379 (4) | C29—H29 | 0.9300 |
C7—H7 | 0.9300 | C30—C31 | 1.367 (6) |
C8—H8 | 0.9300 | C30—H30 | 0.9300 |
C9—C14 | 1.380 (5) | C31—C32 | 1.377 (5) |
C9—C10 | 1.386 (5) | C31—H31 | 0.9300 |
C10—C11 | 1.370 (5) | C32—H32 | 0.9300 |
C10—H10 | 0.9300 | C33—C34 | 1.517 (8) |
C11—C12 | 1.364 (6) | C33—H33A | 0.9600 |
C11—H11 | 0.9300 | C33—H33B | 0.9600 |
C12—C13 | 1.370 (6) | C33—H33C | 0.9600 |
C12—H12 | 0.9300 | C34—C35 | 1.506 (9) |
C13—C14 | 1.386 (5) | C34—H34A | 0.9700 |
C13—H13 | 0.9300 | C34—H34B | 0.9700 |
C14—H14 | 0.9300 | C35—C35i | 1.518 (9) |
C15—C20 | 1.394 (5) | C35—H35A | 0.9700 |
C15—C16 | 1.396 (4) | C35—H35B | 0.9700 |
C16—C17 | 1.389 (5) | C33'—C34' | 1.527 (10) |
C16—H16 | 0.9300 | C33'—H33D | 0.9600 |
C17—C18 | 1.372 (6) | C33'—H33E | 0.9600 |
C17—H17 | 0.9300 | C33'—H33F | 0.9600 |
C18—C19 | 1.384 (5) | C34'—C35' | 1.537 (10) |
C18—H18 | 0.9300 | C34'—H34C | 0.9700 |
C19—C20 | 1.378 (5) | C34'—H34D | 0.9700 |
C19—H19 | 0.9300 | C35'—C35'i | 1.539 (10) |
C20—H20 | 0.9300 | C35'—H35C | 0.9700 |
C21—C26 | 1.384 (4) | C35'—H35D | 0.9700 |
C9—N1—C15 | 120.6 (2) | C22—C21—C1 | 120.1 (3) |
C9—N1—C6 | 119.8 (2) | C23—C22—C21 | 121.0 (3) |
C15—N1—C6 | 119.6 (3) | C23—C22—H22 | 119.5 |
C2—C1—C27 | 119.6 (3) | C21—C22—H22 | 119.5 |
C2—C1—C21 | 123.7 (3) | C22—C23—C24 | 120.0 (4) |
C27—C1—C21 | 116.5 (2) | C22—C23—H23 | 120.0 |
C1—C2—C3 | 130.0 (3) | C24—C23—H23 | 120.0 |
C1—C2—H2 | 115.0 | C25—C24—C23 | 119.4 (4) |
C3—C2—H2 | 115.0 | C25—C24—H24 | 120.3 |
C8—C3—C4 | 116.9 (3) | C23—C24—H24 | 120.3 |
C8—C3—C2 | 118.5 (3) | C24—C25—C26 | 120.6 (4) |
C4—C3—C2 | 124.5 (3) | C24—C25—H25 | 119.7 |
C5—C4—C3 | 121.6 (3) | C26—C25—H25 | 119.7 |
C5—C4—H4 | 119.2 | C21—C26—C25 | 120.5 (3) |
C3—C4—H4 | 119.2 | C21—C26—H26 | 119.8 |
C4—C5—C6 | 120.3 (3) | C25—C26—H26 | 119.8 |
C4—C5—H5 | 119.8 | C28—C27—C32 | 117.6 (3) |
C6—C5—H5 | 119.8 | C28—C27—C1 | 120.3 (3) |
C7—C6—C5 | 118.4 (3) | C32—C27—C1 | 122.0 (3) |
C7—C6—N1 | 121.5 (3) | C27—C28—C29 | 120.1 (4) |
C5—C6—N1 | 120.1 (3) | C27—C28—H28 | 120.0 |
C8—C7—C6 | 120.8 (3) | C29—C28—H28 | 120.0 |
C8—C7—H7 | 119.6 | C30—C29—C28 | 121.2 (4) |
C6—C7—H7 | 119.6 | C30—C29—H29 | 119.4 |
C7—C8—C3 | 121.9 (3) | C28—C29—H29 | 119.4 |
C7—C8—H8 | 119.0 | C31—C30—C29 | 118.5 (3) |
C3—C8—H8 | 119.0 | C31—C30—H30 | 120.7 |
C14—C9—C10 | 118.4 (3) | C29—C30—H30 | 120.7 |
C14—C9—N1 | 121.5 (3) | C30—C31—C32 | 120.8 (4) |
C10—C9—N1 | 120.1 (3) | C30—C31—H31 | 119.6 |
C11—C10—C9 | 121.2 (4) | C32—C31—H31 | 119.6 |
C11—C10—H10 | 119.4 | C31—C32—C27 | 121.6 (3) |
C9—C10—H10 | 119.4 | C31—C32—H32 | 119.2 |
C12—C11—C10 | 120.5 (4) | C27—C32—H32 | 119.2 |
C12—C11—H11 | 119.8 | C35—C34—C33 | 113.1 (7) |
C10—C11—H11 | 119.8 | C35—C34—H34A | 109.0 |
C11—C12—C13 | 119.0 (4) | C33—C34—H34A | 109.0 |
C11—C12—H12 | 120.5 | C35—C34—H34B | 109.0 |
C13—C12—H12 | 120.5 | C33—C34—H34B | 109.0 |
C12—C13—C14 | 121.3 (4) | H34A—C34—H34B | 107.8 |
C12—C13—H13 | 119.3 | C34—C35—C35i | 116.0 (9) |
C14—C13—H13 | 119.3 | C34—C35—H35A | 108.3 |
C9—C14—C13 | 119.6 (4) | C35i—C35—H35A | 108.3 |
C9—C14—H14 | 120.2 | C34—C35—H35B | 108.3 |
C13—C14—H14 | 120.2 | C35i—C35—H35B | 108.3 |
C20—C15—C16 | 118.2 (3) | H35A—C35—H35B | 107.4 |
C20—C15—N1 | 120.5 (3) | C34'—C33'—H33D | 109.5 |
C16—C15—N1 | 121.3 (3) | C34'—C33'—H33E | 109.5 |
C17—C16—C15 | 119.9 (3) | H33D—C33'—H33E | 109.5 |
C17—C16—H16 | 120.0 | C34'—C33'—H33F | 109.5 |
C15—C16—H16 | 120.0 | H33D—C33'—H33F | 109.5 |
C18—C17—C16 | 121.4 (3) | H33E—C33'—H33F | 109.5 |
C18—C17—H17 | 119.3 | C33'—C34'—C35' | 110.8 (10) |
C16—C17—H17 | 119.3 | C33'—C34'—H34C | 109.5 |
C17—C18—C19 | 118.9 (3) | C35'—C34'—H34C | 109.5 |
C17—C18—H18 | 120.6 | C33'—C34'—H34D | 109.5 |
C19—C18—H18 | 120.6 | C35'—C34'—H34D | 109.5 |
C20—C19—C18 | 120.6 (4) | H34C—C34'—H34D | 108.1 |
C20—C19—H19 | 119.7 | C34'—C35'—C35'i | 110.8 (10) |
C18—C19—H19 | 119.7 | C34'—C35'—H35C | 109.5 |
C19—C20—C15 | 121.1 (3) | C35'i—C35'—H35C | 109.5 |
C19—C20—H20 | 119.5 | C34'—C35'—H35D | 109.5 |
C15—C20—H20 | 119.5 | C35'i—C35'—H35D | 109.5 |
C26—C21—C22 | 118.5 (3) | H35C—C35'—H35D | 108.1 |
C26—C21—C1 | 121.5 (3) | ||
C27—C1—C2—C3 | −176.2 (3) | C20—C15—C16—C17 | −0.2 (5) |
C21—C1—C2—C3 | 8.5 (5) | N1—C15—C16—C17 | −179.8 (3) |
C1—C2—C3—C8 | −156.1 (3) | C15—C16—C17—C18 | 0.0 (5) |
C1—C2—C3—C4 | 27.1 (5) | C16—C17—C18—C19 | −0.3 (5) |
C8—C3—C4—C5 | 1.8 (5) | C17—C18—C19—C20 | 0.9 (5) |
C2—C3—C4—C5 | 178.7 (3) | C18—C19—C20—C15 | −1.2 (5) |
C3—C4—C5—C6 | −0.7 (5) | C16—C15—C20—C19 | 0.9 (5) |
C4—C5—C6—C7 | −0.8 (5) | N1—C15—C20—C19 | −179.6 (3) |
C4—C5—C6—N1 | 179.0 (3) | C2—C1—C21—C26 | −120.9 (3) |
C9—N1—C6—C7 | −136.8 (3) | C27—C1—C21—C26 | 63.7 (4) |
C15—N1—C6—C7 | 45.4 (4) | C2—C1—C21—C22 | 61.0 (4) |
C9—N1—C6—C5 | 43.4 (4) | C27—C1—C21—C22 | −114.4 (3) |
C15—N1—C6—C5 | −134.4 (3) | C26—C21—C22—C23 | 1.0 (5) |
C5—C6—C7—C8 | 1.1 (5) | C1—C21—C22—C23 | 179.2 (3) |
N1—C6—C7—C8 | −178.7 (3) | C21—C22—C23—C24 | −1.2 (5) |
C6—C7—C8—C3 | 0.1 (5) | C22—C23—C24—C25 | 0.7 (5) |
C4—C3—C8—C7 | −1.6 (5) | C23—C24—C25—C26 | 0.0 (5) |
C2—C3—C8—C7 | −178.6 (3) | C22—C21—C26—C25 | −0.3 (4) |
C15—N1—C9—C14 | 37.4 (5) | C1—C21—C26—C25 | −178.5 (3) |
C6—N1—C9—C14 | −140.4 (3) | C24—C25—C26—C21 | −0.2 (5) |
C15—N1—C9—C10 | −142.6 (3) | C2—C1—C27—C28 | −149.7 (3) |
C6—N1—C9—C10 | 39.7 (5) | C21—C1—C27—C28 | 25.9 (4) |
C14—C9—C10—C11 | −0.2 (5) | C2—C1—C27—C32 | 31.5 (4) |
N1—C9—C10—C11 | 179.8 (3) | C21—C1—C27—C32 | −152.9 (3) |
C9—C10—C11—C12 | −1.6 (6) | C32—C27—C28—C29 | −2.5 (5) |
C10—C11—C12—C13 | 1.6 (7) | C1—C27—C28—C29 | 178.6 (3) |
C11—C12—C13—C14 | 0.0 (7) | C27—C28—C29—C30 | 2.4 (6) |
C10—C9—C14—C13 | 1.7 (6) | C28—C29—C30—C31 | −1.7 (7) |
N1—C9—C14—C13 | −178.2 (4) | C29—C30—C31—C32 | 1.3 (6) |
C12—C13—C14—C9 | −1.7 (7) | C30—C31—C32—C27 | −1.6 (6) |
C9—N1—C15—C20 | −144.7 (3) | C28—C27—C32—C31 | 2.2 (5) |
C6—N1—C15—C20 | 33.0 (4) | C1—C27—C32—C31 | −179.0 (3) |
C9—N1—C15—C16 | 34.8 (4) | C33—C34—C35—C35i | −179.6 (15) |
C6—N1—C15—C16 | −147.4 (3) | C33'—C34'—C35'—C35'i | 167 (4) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
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