Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806004685/hk2005sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806004685/hk2005Isup2.hkl |
CCDC reference: 601190
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.005 Å
- R factor = 0.041
- wR factor = 0.099
- Data-to-parameter ratio = 6.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C REFLT03_ALERT_1_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.07 From the CIF: _diffrn_reflns_theta_full 25.07 From the CIF: _reflns_number_total 1884 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1984 Completeness (_total/calc) 94.96% PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.73 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C29 H26 N2
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.07 From the CIF: _reflns_number_total 1884 Count of symmetry unique reflns 1984 Completeness (_total/calc) 94.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CAD-4-PC Software (Enraf–Nonius, 1993); cell refinement: CAD-4-PC Software; data reduction: DATRD2 in NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).
C29H26N2 | F(000) = 856 |
Mr = 402.52 | Dx = 1.215 Mg m−3 |
Orthorhombic, Pna21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2n | Cell parameters from 25 reflections |
a = 8.2889 (6) Å | θ = 8.6–12.6° |
b = 8.5229 (8) Å | µ = 0.07 mm−1 |
c = 31.158 (3) Å | T = 295 K |
V = 2201.2 (3) Å3 | Block, colorless |
Z = 4 | 0.40 × 0.35 × 0.28 mm |
Enraf–Nonius CAD-4 diffractometer | Rint = 0 |
Radiation source: fine-focus sealed tube | θmax = 25.1°, θmin = 1.3° |
Graphite monochromator | h = 0→9 |
ω scans | k = 0→10 |
1884 measured reflections | l = 0→36 |
1884 independent reflections | 3 standard reflections every 120 min |
1432 reflections with I > 2σ(I) | intensity decay: 0.7% |
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)] = 0.042 | H-atom parameters constrained |
wR(F2) = 0.099 | w = 1/[σ2(Fo2) + (0.0628P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
1884 reflections | Δρmax = 0.12 e Å−3 |
280 parameters | Δρmin = −0.22 e Å−3 |
1 restraint |
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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 6.7106 (0.0041) x + 4.5759 (0.0063) y + 7.3942 (0.0138) z = 7.1462 (0.0028) * 0.0100 (0.0029) C1 * -0.0399 (0.0030) C2 * -0.0458 (0.0030) C3 * 0.0080 (0.0026) C4 * 0.0498 (0.0028) C4A * 0.0255 (0.0030) C4B * 0.0089 (0.0030) C5 * 0.0000 (0.0032) C6 * -0.0254 (0.0036) C7 * -0.0392 (0.0033) C8 * -0.0088 (0.0031) C8A * 0.0363 (0.0027) C9A * 0.0204 (0.0025) N Rms deviation of fitted atoms = 0.0292 4.9088 (0.0060) x + 6.7701 (0.0048) y - 4.2144 (0.0146) z = 1.9822 (0.0074) Angle to previous plane (with approximate e.s.d.) = 85.12 (0.05) * -0.0070 (0.0027) C1' * 0.0029 (0.0031) C2' * 0.0310 (0.0029) C3' * 0.0033 (0.0027) C4' * -0.0155 (0.0029) C4A' * -0.0228 (0.0029) C4B' * -0.0219 (0.0031) C5' * 0.0050 (0.0034) C6' * 0.0226 (0.0036) C7' * 0.0176 (0.0031) C8' * -0.0023 (0.0028) C8A' * -0.0011 (0.0027) C9A' * -0.0118 (0.0024) N' Rms deviation of fitted atoms = 0.0158 |
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 | ||
C9A' | 0.1044 (4) | 0.4682 (3) | 0.40363 (12) | 0.0479 (8) | |
C4A | −0.4433 (4) | 0.5705 (3) | 0.21782 (11) | 0.0452 (8) | |
C4A' | −0.0175 (4) | 0.5653 (4) | 0.42104 (11) | 0.0449 (8) | |
C8A' | 0.1475 (4) | 0.4811 (4) | 0.47492 (12) | 0.0528 (8) | |
C2 | −0.4122 (5) | 0.4624 (4) | 0.30086 (13) | 0.0629 (10) | |
H2 | −0.4009 | 0.4268 | 0.3289 | 0.075* | |
N' | 0.2026 (3) | 0.4161 (3) | 0.43689 (10) | 0.0532 (7) | |
C4B' | 0.0103 (4) | 0.5722 (3) | 0.46627 (11) | 0.0492 (8) | |
N | −0.6015 (3) | 0.3658 (3) | 0.19691 (10) | 0.0523 (7) | |
C3' | −0.1247 (4) | 0.6059 (4) | 0.35033 (14) | 0.0595 (10) | |
C8A | −0.5738 (4) | 0.4578 (4) | 0.16116 (12) | 0.0532 (9) | |
C9A | −0.5208 (4) | 0.4322 (3) | 0.23127 (11) | 0.0476 (8) | |
C1' | 0.1101 (4) | 0.4361 (4) | 0.36008 (12) | 0.0571 (9) | |
H1' | 0.1888 | 0.3704 | 0.3487 | 0.069* | |
C3 | −0.3311 (4) | 0.6002 (4) | 0.28834 (13) | 0.0583 (10) | |
C4B | −0.4775 (4) | 0.5879 (4) | 0.17272 (11) | 0.0505 (9) | |
C4' | −0.1303 (4) | 0.6327 (3) | 0.39353 (12) | 0.0531 (9) | |
H4' | −0.2107 | 0.697 | 0.4047 | 0.064* | |
C4 | −0.3484 (4) | 0.6536 (4) | 0.24684 (12) | 0.0529 (9) | |
H4 | −0.2968 | 0.7452 | 0.2382 | 0.063* | |
C2' | −0.0050 (5) | 0.5049 (4) | 0.33415 (13) | 0.0646 (10) | |
H2' | −0.0034 | 0.4836 | 0.3049 | 0.078* | |
C12 | −0.2364 (6) | 0.6950 (4) | 0.32077 (15) | 0.0806 (12) | |
H12A | −0.3128 | 0.7525 | 0.3384 | 0.097* | |
H12B | −0.1727 | 0.7717 | 0.3052 | 0.097* | |
C8 | −0.6288 (5) | 0.4387 (5) | 0.11903 (14) | 0.0721 (11) | |
H8 | −0.6916 | 0.3531 | 0.1111 | 0.086* | |
C1 | −0.5073 (4) | 0.3788 (4) | 0.27296 (13) | 0.0565 (9) | |
H1 | −0.5612 | 0.2889 | 0.2819 | 0.068* | |
C7 | −0.5857 (6) | 0.5521 (6) | 0.08983 (16) | 0.0866 (14) | |
H7 | −0.6218 | 0.5429 | 0.0617 | 0.104* | |
C10 | −0.6676 (4) | 0.2069 (4) | 0.19625 (15) | 0.0618 (9) | |
H10A | −0.7549 | 0.2028 | 0.1755 | 0.074* | |
H10B | −0.7127 | 0.1836 | 0.2243 | 0.074* | |
C5 | −0.4343 (5) | 0.6979 (4) | 0.14168 (13) | 0.0605 (9) | |
H5 | −0.3682 | 0.7823 | 0.1487 | 0.073* | |
C7' | 0.1319 (6) | 0.5420 (6) | 0.54864 (16) | 0.0838 (13) | |
H7' | 0.1712 | 0.5331 | 0.5765 | 0.101* | |
C10' | 0.3569 (4) | 0.3373 (4) | 0.43141 (15) | 0.0643 (10) | |
H10C | 0.3541 | 0.2752 | 0.4053 | 0.077* | |
H10D | 0.3745 | 0.2665 | 0.4553 | 0.077* | |
C5' | −0.0668 (5) | 0.6494 (4) | 0.50030 (13) | 0.0647 (10) | |
H5' | −0.1582 | 0.7102 | 0.4955 | 0.078* | |
C6 | −0.4906 (6) | 0.6794 (5) | 0.10080 (15) | 0.0792 (12) | |
H6 | −0.4646 | 0.7535 | 0.08 | 0.095* | |
C11 | −0.5464 (5) | 0.0828 (4) | 0.18516 (17) | 0.0785 (13) | |
H11A | −0.5978 | −0.0182 | 0.1854 | 0.118* | |
H11B | −0.4607 | 0.084 | 0.2059 | 0.118* | |
H11C | −0.5031 | 0.103 | 0.1571 | 0.118* | |
C11' | 0.4956 (4) | 0.4523 (5) | 0.42891 (16) | 0.0818 (14) | |
H11D | 0.5948 | 0.3959 | 0.4251 | 0.123* | |
H11E | 0.5006 | 0.5121 | 0.455 | 0.123* | |
H11F | 0.4794 | 0.5218 | 0.405 | 0.123* | |
C8' | 0.2100 (5) | 0.4642 (4) | 0.51584 (14) | 0.0704 (11) | |
H8' | 0.3008 | 0.403 | 0.521 | 0.084* | |
C6' | −0.0035 (6) | 0.6329 (5) | 0.54110 (15) | 0.0795 (12) | |
H6' | −0.0529 | 0.6839 | 0.564 | 0.095* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C9A' | 0.0452 (19) | 0.0343 (15) | 0.064 (2) | −0.0010 (14) | 0.0072 (17) | −0.0043 (16) |
C4A | 0.0414 (17) | 0.0388 (16) | 0.055 (2) | 0.0050 (13) | −0.0009 (15) | 0.0008 (15) |
C4A' | 0.0414 (18) | 0.0371 (15) | 0.056 (2) | −0.0028 (13) | 0.0011 (15) | −0.0026 (14) |
C8A' | 0.0495 (17) | 0.0424 (17) | 0.066 (2) | −0.0052 (15) | −0.003 (2) | 0.0074 (18) |
C2 | 0.072 (3) | 0.054 (2) | 0.062 (2) | 0.0062 (19) | 0.000 (2) | 0.0033 (17) |
N' | 0.0454 (15) | 0.0445 (14) | 0.070 (2) | 0.0070 (12) | 0.0006 (15) | −0.0012 (14) |
C4B' | 0.0425 (17) | 0.0429 (17) | 0.062 (3) | −0.0034 (14) | 0.0072 (16) | −0.0009 (16) |
N | 0.0416 (14) | 0.0480 (15) | 0.0672 (19) | −0.0033 (12) | 0.0017 (14) | −0.0019 (15) |
C3' | 0.062 (2) | 0.0444 (19) | 0.072 (3) | −0.0002 (17) | −0.0110 (19) | −0.0120 (17) |
C8A | 0.0424 (17) | 0.0558 (19) | 0.061 (2) | 0.0094 (17) | −0.0014 (17) | −0.0115 (17) |
C9A | 0.0397 (17) | 0.0432 (17) | 0.060 (2) | 0.0017 (14) | 0.0018 (15) | −0.0034 (16) |
C1' | 0.058 (2) | 0.0420 (17) | 0.071 (3) | −0.0012 (16) | 0.0114 (19) | −0.0125 (17) |
C3 | 0.068 (2) | 0.0390 (17) | 0.068 (3) | 0.0039 (16) | −0.0121 (19) | −0.0026 (16) |
C4B | 0.0431 (18) | 0.0478 (18) | 0.061 (2) | 0.0084 (15) | 0.0040 (16) | 0.0023 (16) |
C4' | 0.0480 (18) | 0.0408 (16) | 0.071 (3) | 0.0002 (14) | −0.0046 (17) | −0.0098 (17) |
C4 | 0.0518 (18) | 0.0405 (16) | 0.066 (3) | −0.0010 (14) | −0.0038 (18) | −0.0007 (17) |
C2' | 0.082 (3) | 0.0507 (19) | 0.062 (2) | −0.0054 (19) | −0.006 (2) | −0.0110 (17) |
C12 | 0.102 (3) | 0.0534 (19) | 0.086 (3) | 0.008 (2) | −0.037 (2) | −0.010 (2) |
C8 | 0.066 (2) | 0.081 (3) | 0.069 (3) | 0.005 (2) | −0.008 (2) | −0.018 (2) |
C1 | 0.057 (2) | 0.0450 (16) | 0.068 (3) | 0.0007 (17) | 0.0057 (19) | 0.0046 (17) |
C7 | 0.092 (3) | 0.104 (4) | 0.064 (3) | 0.027 (3) | −0.005 (3) | −0.011 (3) |
C10 | 0.0464 (18) | 0.0537 (18) | 0.085 (3) | −0.0091 (15) | 0.0045 (19) | −0.0113 (19) |
C5 | 0.064 (2) | 0.0534 (19) | 0.064 (3) | 0.0094 (18) | 0.0092 (19) | 0.0026 (18) |
C7' | 0.100 (3) | 0.086 (3) | 0.065 (3) | −0.015 (3) | −0.001 (3) | 0.006 (2) |
C10' | 0.0479 (19) | 0.0492 (19) | 0.096 (3) | 0.0068 (16) | −0.0019 (19) | 0.0022 (19) |
C5' | 0.059 (2) | 0.064 (2) | 0.071 (3) | −0.0041 (18) | 0.010 (2) | −0.0112 (19) |
C6 | 0.096 (3) | 0.081 (3) | 0.060 (3) | 0.023 (3) | 0.012 (3) | 0.008 (2) |
C11 | 0.061 (2) | 0.054 (2) | 0.121 (4) | −0.0026 (19) | 0.022 (2) | −0.010 (2) |
C11' | 0.048 (2) | 0.067 (2) | 0.131 (4) | 0.0023 (19) | 0.005 (2) | −0.001 (2) |
C8' | 0.069 (2) | 0.063 (2) | 0.079 (3) | −0.007 (2) | −0.009 (2) | 0.013 (2) |
C6' | 0.089 (3) | 0.082 (3) | 0.067 (3) | −0.011 (2) | 0.018 (3) | −0.007 (2) |
C9A'—C1' | 1.385 (5) | C4—H4 | 0.93 |
C9A'—N' | 1.391 (4) | C2'—H2' | 0.93 |
C9A'—C4A' | 1.414 (5) | C12—H12A | 0.97 |
C4A—C4 | 1.392 (5) | C12—H12B | 0.97 |
C4A—C9A | 1.406 (4) | C8—C7 | 1.374 (6) |
C4A—C4B | 1.441 (4) | C8—H8 | 0.93 |
C4A'—C4' | 1.393 (5) | C1—H1 | 0.93 |
C4A'—C4B' | 1.430 (5) | C7—C6 | 1.384 (6) |
C8A'—N' | 1.386 (5) | C7—H7 | 0.93 |
C8A'—C8' | 1.384 (5) | C10—C11 | 1.499 (5) |
C8A'—C4B' | 1.403 (4) | C10—H10A | 0.97 |
C2—C1 | 1.373 (5) | C10—H10B | 0.97 |
C2—C3 | 1.409 (5) | C5—C6 | 1.366 (6) |
C2—H2 | 0.93 | C5—H5 | 0.93 |
N'—C10' | 1.454 (4) | C7'—C8' | 1.379 (6) |
C4B'—C5' | 1.402 (5) | C7'—C6' | 1.384 (7) |
N—C9A | 1.384 (4) | C7'—H7' | 0.93 |
N—C8A | 1.381 (5) | C10'—C11' | 1.512 (5) |
N—C10 | 1.462 (4) | C10'—H10C | 0.97 |
C3'—C4' | 1.366 (5) | C10'—H10D | 0.97 |
C3'—C2' | 1.407 (6) | C5'—C6' | 1.382 (6) |
C3'—C12 | 1.511 (5) | C5'—H5' | 0.93 |
C8A—C8 | 1.399 (5) | C6—H6 | 0.93 |
C8A—C4B | 1.413 (5) | C11—H11A | 0.96 |
C9A—C1 | 1.381 (5) | C11—H11B | 0.96 |
C1'—C2' | 1.381 (5) | C11—H11C | 0.96 |
C1'—H1' | 0.93 | C11'—H11D | 0.96 |
C3—C4 | 1.378 (5) | C11'—H11E | 0.96 |
C3—C12 | 1.513 (5) | C11'—H11F | 0.96 |
C4B—C5 | 1.393 (5) | C8'—H8' | 0.93 |
C4'—H4' | 0.93 | C6'—H6' | 0.93 |
C1'—C9A'—N' | 130.3 (3) | C3—C12—H12B | 108 |
C1'—C9A'—C4A' | 121.1 (3) | C3'—C12—H12B | 108 |
N'—C9A'—C4A' | 108.6 (3) | H12A—C12—H12B | 107.2 |
C4—C4A—C9A | 119.4 (3) | C7—C8—C8A | 117.0 (4) |
C4—C4A—C4B | 133.8 (3) | C7—C8—H8 | 121.5 |
C9A—C4A—C4B | 106.7 (3) | C8A—C8—H8 | 121.5 |
C4'—C4A'—C9A' | 119.0 (3) | C2—C1—C9A | 118.1 (3) |
C4'—C4A'—C4B' | 134.3 (3) | C2—C1—H1 | 120.9 |
C9A'—C4A'—C4B' | 106.7 (3) | C9A—C1—H1 | 120.9 |
N'—C8A'—C8' | 128.5 (3) | C8—C7—C6 | 122.4 (4) |
N'—C8A'—C4B' | 108.9 (3) | C8—C7—H7 | 118.8 |
C8'—C8A'—C4B' | 122.5 (3) | C6—C7—H7 | 118.8 |
C1—C2—C3 | 122.1 (4) | N—C10—C11 | 114.0 (3) |
C1—C2—H2 | 119 | N—C10—H10A | 108.8 |
C3—C2—H2 | 119 | C11—C10—H10A | 108.8 |
C8A'—N'—C9A' | 108.4 (2) | N—C10—H10B | 108.8 |
C8A'—N'—C10' | 125.1 (3) | C11—C10—H10B | 108.8 |
C9A'—N'—C10' | 125.1 (3) | H10A—C10—H10B | 107.7 |
C5'—C4B'—C8A' | 118.9 (3) | C6—C5—C4B | 118.8 (4) |
C5'—C4B'—C4A' | 133.8 (3) | C6—C5—H5 | 120.6 |
C8A'—C4B'—C4A' | 107.3 (3) | C4B—C5—H5 | 120.6 |
C9A—N—C8A | 108.1 (3) | C8'—C7'—C6' | 121.6 (4) |
C9A—N—C10 | 124.8 (3) | C8'—C7'—H7' | 119.2 |
C8A—N—C10 | 125.2 (3) | C6'—C7'—H7' | 119.2 |
C4'—C3'—C2' | 118.7 (3) | N'—C10'—C11' | 112.0 (3) |
C4'—C3'—C12 | 119.7 (3) | N'—C10'—H10C | 109.2 |
C2'—C3'—C12 | 121.4 (4) | C11'—C10'—H10C | 109.2 |
N—C8A—C8 | 129.5 (4) | N'—C10'—H10D | 109.2 |
N—C8A—C4B | 109.5 (3) | C11'—C10'—H10D | 109.2 |
C8—C8A—C4B | 121.0 (4) | H10C—C10'—H10D | 107.9 |
N—C9A—C1 | 129.2 (3) | C4B'—C5'—C6' | 118.3 (4) |
N—C9A—C4A | 109.5 (3) | C4B'—C5'—H5' | 120.8 |
C1—C9A—C4A | 121.3 (3) | C6'—C5'—H5' | 120.8 |
C9A'—C1'—C2' | 117.7 (3) | C5—C6—C7 | 121.0 (4) |
C9A'—C1'—H1' | 121.1 | C5—C6—H6 | 119.5 |
C2'—C1'—H1' | 121.1 | C7—C6—H6 | 119.5 |
C4—C3—C2 | 119.0 (3) | C10—C11—H11A | 109.5 |
C4—C3—C12 | 120.3 (3) | C10—C11—H11B | 109.5 |
C2—C3—C12 | 120.5 (4) | H11A—C11—H11B | 109.5 |
C5—C4B—C8A | 119.7 (3) | C10—C11—H11C | 109.5 |
C5—C4B—C4A | 134.1 (3) | H11A—C11—H11C | 109.5 |
C8A—C4B—C4A | 106.2 (3) | H11B—C11—H11C | 109.5 |
C3'—C4'—C4A' | 120.9 (3) | C10'—C11'—H11D | 109.5 |
C3'—C4'—H4' | 119.5 | C10'—C11'—H11E | 109.5 |
C4A'—C4'—H4' | 119.5 | H11D—C11'—H11E | 109.5 |
C3—C4—C4A | 120.0 (3) | C10'—C11'—H11F | 109.5 |
C3—C4—H4 | 120 | H11D—C11'—H11F | 109.5 |
C4A—C4—H4 | 120 | H11E—C11'—H11F | 109.5 |
C1'—C2'—C3' | 122.5 (4) | C7'—C8'—C8A' | 117.2 (4) |
C1'—C2'—H2' | 118.8 | C7'—C8'—H8' | 121.4 |
C3'—C2'—H2' | 118.8 | C8A'—C8'—H8' | 121.4 |
C3—C12—C3' | 117.2 (3) | C7'—C6'—C5' | 121.4 (4) |
C3—C12—H12A | 108 | C7'—C6'—H6' | 119.3 |
C3'—C12—H12A | 108 | C5'—C6'—H6' | 119.3 |
C1'—C9A'—C4A'—C4' | −1.8 (5) | C4—C4A—C4B—C5 | −3.3 (6) |
N'—C9A'—C4A'—C4' | 179.5 (3) | C9A—C4A—C4B—C5 | −179.1 (3) |
C1'—C9A'—C4A'—C4B' | 179.2 (3) | C4—C4A—C4B—C8A | 175.5 (3) |
N'—C9A'—C4A'—C4B' | 0.5 (3) | C9A—C4A—C4B—C8A | −0.3 (3) |
C8'—C8A'—N'—C9A' | −178.7 (3) | C2'—C3'—C4'—C4A' | 1.7 (5) |
C4B'—C8A'—N'—C9A' | 1.6 (3) | C12—C3'—C4'—C4A' | −173.0 (3) |
C8'—C8A'—N'—C10' | −11.5 (5) | C9A'—C4A'—C4'—C3' | 0.2 (5) |
C4B'—C8A'—N'—C10' | 168.7 (3) | C4B'—C4A'—C4'—C3' | 178.8 (3) |
C1'—C9A'—N'—C8A' | −179.9 (3) | C2—C3—C4—C4A | −0.8 (5) |
C4A'—C9A'—N'—C8A' | −1.3 (3) | C12—C3—C4—C4A | −176.3 (3) |
C1'—C9A'—N'—C10' | 13.0 (5) | C9A—C4A—C4—C3 | 0.0 (5) |
C4A'—C9A'—N'—C10' | −168.4 (3) | C4B—C4A—C4—C3 | −175.4 (3) |
N'—C8A'—C4B'—C5' | 179.8 (3) | C9A'—C1'—C2'—C3' | 0.6 (5) |
C8'—C8A'—C4B'—C5' | 0.1 (5) | C4'—C3'—C2'—C1' | −2.2 (5) |
N'—C8A'—C4B'—C4A' | −1.3 (3) | C12—C3'—C2'—C1' | 172.5 (3) |
C8'—C8A'—C4B'—C4A' | 179.0 (3) | C4—C3—C12—C3' | −138.1 (4) |
C4'—C4A'—C4B'—C5' | 0.5 (6) | C2—C3—C12—C3' | 46.5 (6) |
C9A'—C4A'—C4B'—C5' | 179.1 (3) | C4'—C3'—C12—C3 | −130.7 (4) |
C4'—C4A'—C4B'—C8A' | −178.2 (3) | C2'—C3'—C12—C3 | 54.7 (6) |
C9A'—C4A'—C4B'—C8A' | 0.4 (3) | N—C8A—C8—C7 | 178.2 (4) |
C9A—N—C8A—C8 | 179.7 (3) | C4B—C8A—C8—C7 | −0.4 (5) |
C10—N—C8A—C8 | 14.3 (5) | C3—C2—C1—C9A | 0.9 (5) |
C9A—N—C8A—C4B | −1.6 (4) | N—C9A—C1—C2 | 176.5 (3) |
C10—N—C8A—C4B | −167.0 (3) | C4A—C9A—C1—C2 | −1.8 (5) |
C8A—N—C9A—C1 | −177.0 (3) | C8A—C8—C7—C6 | 0.8 (6) |
C10—N—C9A—C1 | −11.5 (5) | C9A—N—C10—C11 | −83.1 (4) |
C8A—N—C9A—C4A | 1.4 (3) | C8A—N—C10—C11 | 79.9 (5) |
C10—N—C9A—C4A | 166.9 (3) | C8A—C4B—C5—C6 | 1.9 (5) |
C4—C4A—C9A—N | −177.2 (3) | C4A—C4B—C5—C6 | −179.4 (4) |
C4B—C4A—C9A—N | −0.7 (3) | C8A'—N'—C10'—C11' | −76.2 (4) |
C4—C4A—C9A—C1 | 1.3 (4) | C9A'—N'—C10'—C11' | 88.8 (4) |
C4B—C4A—C9A—C1 | 177.9 (3) | C8A'—C4B'—C5'—C6' | 0.3 (5) |
N'—C9A'—C1'—C2' | 179.8 (3) | C4A'—C4B'—C5'—C6' | −178.3 (4) |
C4A'—C9A'—C1'—C2' | 1.4 (5) | C4B—C5—C6—C7 | −1.6 (6) |
C1—C2—C3—C4 | 0.4 (6) | C8—C7—C6—C5 | 0.2 (6) |
C1—C2—C3—C12 | 175.9 (4) | C6'—C7'—C8'—C8A' | 0.2 (6) |
N—C8A—C4B—C5 | −179.8 (3) | N'—C8A'—C8'—C7' | −180.0 (3) |
C8—C8A—C4B—C5 | −1.0 (5) | C4B'—C8A'—C8'—C7' | −0.3 (5) |
N—C8A—C4B—C4A | 1.2 (4) | C8'—C7'—C6'—C5' | 0.2 (7) |
C8—C8A—C4B—C4A | −180.0 (3) | C4B'—C5'—C6'—C7' | −0.4 (6) |
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