Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805001078/bt6581sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805001078/bt6581Isup2.hkl |
CCDC reference: 263697
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.039
- wR factor = 0.113
- Data-to-parameter ratio = 7.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.70 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.62 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14B PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C4A - C7A ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5A - C8A ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C3B - C7B ... 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C4B - C8B ... 1.44 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 27 C2B -C3B -C7B -N1B -83.00 19.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 C4B -C3B -C7B -N1B 97.00 19.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 29 C3A -C4A -C7A -N1A 114.00 20.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30 C5A -C4A -C7A -N1A -64.00 20.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 31 C5B -C4B -C8B -N2B -18.00 9.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 32 C3B -C4B -C8B -N2B 162.00 9.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 C6A -C5A -C8A -N2A -144.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 34 C4A -C5A -C8A -N2A 34.00 6.00 1.555 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 121.1(9), Rep 121.0(4) ...... 2.25 su-Rat C13B -C12B -C11B 1.555 1.555 1.555
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 25.99 From the CIF: _reflns_number_total 2681 Count of symmetry unique reflns 2694 Completeness (_total/calc) 99.52% 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 0 ALERT level B = Potentially serious problem 22 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 9 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED (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 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1998).
C16H12N2O | Z = 2 |
Mr = 248.28 | F(000) = 260 |
Triclinic, P1 | Dx = 1.204 Mg m−3 |
Hall symbol: P 1 | Mo Kα radiation, λ = 0.71069 Å |
a = 8.160 (5) Å | Cell parameters from 10590 reflections |
b = 8.451 (5) Å | θ = 1.9–29.3° |
c = 11.629 (5) Å | µ = 0.08 mm−1 |
α = 97.921 (5)° | T = 293 K |
β = 108.234 (5)° | Prism, colourless |
γ = 110.548 (5)° | 0.5 × 0.4 × 0.25 mm |
V = 685.0 (7) Å3 |
Stoe IPDS-2 diffractometer | 2681 independent reflections |
Radiation source: fine-focus sealed tube | 2415 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.075 |
Detector resolution: 6.67 pixels mm-1 | θmax = 26.0°, θmin = 1.9° |
ω scans | h = −10→10 |
Absorption correction: integration (X-RED; Stoe & Cie, 2002) | k = −10→9 |
Tmin = 0.964, Tmax = 0.981 | l = −14→14 |
9887 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) = 0.113 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0767P)2 + 0.0109P] where P = (Fo2 + 2Fc2)/3 |
2681 reflections | (Δ/σ)max < 0.001 |
348 parameters | Δρmax = 0.15 e Å−3 |
3 restraints | Δρmin = −0.13 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. 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 | ||
C1B | 0.1708 (3) | 0.3762 (3) | 0.9003 (2) | 0.0610 (5) | |
C1A | 0.3880 (3) | 0.6632 (3) | 0.4943 (2) | 0.0573 (4) | |
C2B | 0.1452 (3) | 0.2139 (3) | 0.9215 (2) | 0.0627 (5) | |
H2B | 0.1695 | 0.1342 | 0.8735 | 0.075* | |
C2A | 0.5702 (3) | 0.7344 (3) | 0.5856 (2) | 0.0680 (6) | |
H2A | 0.6711 | 0.7362 | 0.5639 | 0.082* | |
C3B | 0.0824 (3) | 0.1724 (3) | 1.0163 (2) | 0.0595 (5) | |
C3A | 0.6013 (3) | 0.8026 (4) | 0.7087 (2) | 0.0757 (7) | |
H3A | 0.7238 | 0.8495 | 0.7703 | 0.091* | |
C4B | 0.0456 (3) | 0.2921 (3) | 1.08783 (19) | 0.0592 (5) | |
C4A | 0.4526 (3) | 0.8026 (3) | 0.7424 (2) | 0.0676 (5) | |
C5B | 0.0727 (3) | 0.4532 (3) | 1.0641 (2) | 0.0659 (5) | |
H5B | 0.0490 | 0.5336 | 1.1120 | 0.079* | |
C5A | 0.2698 (3) | 0.7272 (3) | 0.6499 (2) | 0.0633 (5) | |
C6B | 0.1340 (3) | 0.4958 (3) | 0.9708 (2) | 0.0664 (5) | |
H6B | 0.1507 | 0.6041 | 0.9550 | 0.080* | |
C6A | 0.2370 (3) | 0.6565 (3) | 0.5266 (2) | 0.0632 (5) | |
H6A | 0.1139 | 0.6046 | 0.4654 | 0.076* | |
C7B | 0.0554 (4) | 0.0043 (3) | 1.0398 (2) | 0.0690 (6) | |
C7A | 0.4871 (5) | 0.8840 (5) | 0.8687 (3) | 0.0911 (8) | |
C8B | −0.0185 (3) | 0.2510 (3) | 1.1868 (2) | 0.0676 (5) | |
C8A | 0.1154 (4) | 0.7293 (5) | 0.6828 (3) | 0.0835 (7) | |
C9B | 0.2681 (4) | 0.3169 (3) | 0.7332 (2) | 0.0650 (5) | |
C9A | 0.4920 (3) | 0.6146 (3) | 0.32842 (19) | 0.0591 (5) | |
C10B | 0.1243 (5) | 0.2081 (4) | 0.6205 (3) | 0.0874 (8) | |
C10A | 0.5608 (4) | 0.4875 (4) | 0.3310 (3) | 0.0765 (6) | |
C11B | 0.1756 (11) | 0.1058 (5) | 0.5450 (4) | 0.135 (2) | |
H11B | 0.0865 | 0.0294 | 0.4670 | 0.161* | |
C11A | 0.7003 (5) | 0.5048 (5) | 0.2842 (4) | 0.0998 (10) | |
H11A | 0.7498 | 0.4211 | 0.2844 | 0.120* | |
C12B | 0.3645 (15) | 0.1199 (8) | 0.5884 (8) | 0.155 (3) | |
H12B | 0.3977 | 0.0504 | 0.5390 | 0.187* | |
C12A | 0.7660 (5) | 0.6420 (6) | 0.2379 (4) | 0.1020 (10) | |
H12A | 0.8613 | 0.6518 | 0.2080 | 0.122* | |
C13B | 0.4938 (10) | 0.2301 (8) | 0.6977 (7) | 0.136 (2) | |
H13B | 0.6171 | 0.2383 | 0.7232 | 0.163* | |
C13A | 0.6947 (4) | 0.7658 (4) | 0.2344 (3) | 0.0886 (8) | |
H13A | 0.7399 | 0.8576 | 0.2008 | 0.106* | |
C14B | 0.4514 (5) | 0.3304 (5) | 0.7728 (4) | 0.0940 (9) | |
C14A | 0.5546 (3) | 0.7554 (3) | 0.2810 (2) | 0.0657 (5) | |
C15B | −0.0685 (6) | 0.2034 (7) | 0.5815 (4) | 0.1346 (18) | |
H15A | −0.1495 | 0.1060 | 0.6005 | 0.202* | |
H15B | −0.1190 | 0.1899 | 0.4925 | 0.202* | |
H15C | −0.0621 | 0.3111 | 0.6262 | 0.202* | |
C15A | 0.4856 (7) | 0.3374 (5) | 0.3833 (5) | 0.1179 (13) | |
H15D | 0.5566 | 0.3712 | 0.4726 | 0.177* | |
H15E | 0.4982 | 0.2371 | 0.3440 | 0.177* | |
H15F | 0.3540 | 0.3080 | 0.3668 | 0.177* | |
C16B | 0.6007 (7) | 0.4559 (9) | 0.8976 (6) | 0.1441 (18) | |
H16A | 0.6018 | 0.3967 | 0.9624 | 0.216* | |
H16B | 0.5723 | 0.5548 | 0.9174 | 0.216* | |
H16C | 0.7231 | 0.4961 | 0.8924 | 0.216* | |
C16A | 0.4764 (5) | 0.8899 (4) | 0.2778 (3) | 0.0895 (8) | |
H16D | 0.3409 | 0.8330 | 0.2516 | 0.134* | |
H16E | 0.5065 | 0.9533 | 0.2194 | 0.134* | |
H16F | 0.5311 | 0.9703 | 0.3604 | 0.134* | |
N1B | 0.0319 (5) | −0.1293 (4) | 1.0571 (3) | 0.0961 (8) | |
N1A | 0.5133 (7) | 0.9508 (7) | 0.9684 (3) | 0.1353 (14) | |
N2B | −0.0676 (4) | 0.2231 (4) | 1.2660 (3) | 0.0881 (6) | |
N2A | −0.0024 (5) | 0.7378 (7) | 0.7127 (4) | 0.1277 (14) | |
O1B | 0.2304 (3) | 0.4304 (2) | 0.80915 (16) | 0.0739 (4) | |
O1A | 0.3439 (2) | 0.5978 (2) | 0.36961 (14) | 0.0688 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1B | 0.0660 (11) | 0.0631 (11) | 0.0546 (10) | 0.0263 (9) | 0.0240 (9) | 0.0192 (9) |
C1A | 0.0544 (10) | 0.0621 (11) | 0.0575 (10) | 0.0243 (8) | 0.0227 (8) | 0.0211 (9) |
C2B | 0.0718 (12) | 0.0618 (12) | 0.0613 (11) | 0.0320 (10) | 0.0298 (10) | 0.0172 (9) |
C2A | 0.0508 (11) | 0.0877 (15) | 0.0668 (12) | 0.0285 (10) | 0.0250 (10) | 0.0222 (11) |
C3B | 0.0582 (10) | 0.0594 (11) | 0.0604 (11) | 0.0241 (9) | 0.0225 (9) | 0.0180 (9) |
C3A | 0.0540 (11) | 0.1030 (19) | 0.0627 (12) | 0.0287 (12) | 0.0185 (10) | 0.0227 (12) |
C4B | 0.0547 (10) | 0.0627 (11) | 0.0562 (10) | 0.0219 (9) | 0.0209 (8) | 0.0136 (9) |
C4A | 0.0689 (13) | 0.0802 (15) | 0.0602 (12) | 0.0333 (11) | 0.0285 (10) | 0.0258 (11) |
C5B | 0.0740 (13) | 0.0638 (12) | 0.0646 (12) | 0.0333 (10) | 0.0296 (10) | 0.0137 (10) |
C5A | 0.0627 (11) | 0.0725 (13) | 0.0686 (12) | 0.0327 (10) | 0.0335 (10) | 0.0301 (10) |
C6B | 0.0791 (14) | 0.0587 (11) | 0.0662 (12) | 0.0325 (10) | 0.0291 (11) | 0.0194 (10) |
C6A | 0.0517 (10) | 0.0731 (13) | 0.0655 (12) | 0.0258 (9) | 0.0229 (9) | 0.0223 (10) |
C7B | 0.0794 (14) | 0.0665 (14) | 0.0738 (13) | 0.0345 (11) | 0.0389 (11) | 0.0247 (11) |
C7A | 0.0901 (18) | 0.116 (2) | 0.0674 (16) | 0.0399 (16) | 0.0344 (14) | 0.0256 (15) |
C8B | 0.0674 (12) | 0.0662 (12) | 0.0703 (13) | 0.0247 (10) | 0.0331 (11) | 0.0156 (10) |
C8A | 0.0750 (15) | 0.122 (2) | 0.0763 (15) | 0.0558 (15) | 0.0378 (13) | 0.0357 (15) |
C9B | 0.0808 (13) | 0.0630 (11) | 0.0650 (12) | 0.0330 (10) | 0.0384 (11) | 0.0273 (10) |
C9A | 0.0604 (11) | 0.0598 (11) | 0.0581 (10) | 0.0242 (9) | 0.0260 (9) | 0.0148 (9) |
C10B | 0.120 (2) | 0.0665 (14) | 0.0661 (14) | 0.0215 (14) | 0.0410 (15) | 0.0247 (11) |
C10A | 0.0868 (16) | 0.0690 (14) | 0.0819 (15) | 0.0424 (13) | 0.0319 (13) | 0.0218 (12) |
C11B | 0.248 (6) | 0.074 (2) | 0.083 (2) | 0.047 (3) | 0.088 (3) | 0.0255 (16) |
C11A | 0.104 (2) | 0.110 (2) | 0.106 (2) | 0.067 (2) | 0.0467 (19) | 0.0183 (19) |
C12B | 0.308 (9) | 0.117 (3) | 0.189 (5) | 0.142 (5) | 0.200 (7) | 0.097 (4) |
C12A | 0.099 (2) | 0.121 (3) | 0.099 (2) | 0.0487 (19) | 0.0595 (19) | 0.013 (2) |
C13B | 0.195 (5) | 0.142 (4) | 0.191 (5) | 0.123 (4) | 0.146 (5) | 0.099 (4) |
C13A | 0.0926 (18) | 0.0895 (18) | 0.0790 (16) | 0.0197 (14) | 0.0479 (15) | 0.0246 (13) |
C14B | 0.0932 (19) | 0.105 (2) | 0.120 (2) | 0.0564 (17) | 0.0570 (18) | 0.064 (2) |
C14A | 0.0745 (13) | 0.0576 (11) | 0.0582 (11) | 0.0229 (10) | 0.0239 (10) | 0.0139 (9) |
C15B | 0.086 (2) | 0.144 (4) | 0.111 (3) | 0.003 (2) | 0.006 (2) | 0.043 (3) |
C15A | 0.134 (3) | 0.087 (2) | 0.149 (4) | 0.057 (2) | 0.050 (3) | 0.061 (2) |
C16B | 0.087 (2) | 0.161 (4) | 0.154 (4) | 0.046 (2) | 0.012 (2) | 0.053 (4) |
C16A | 0.108 (2) | 0.0645 (14) | 0.0917 (18) | 0.0404 (14) | 0.0284 (16) | 0.0229 (13) |
N1B | 0.125 (2) | 0.0793 (15) | 0.117 (2) | 0.0533 (14) | 0.0676 (17) | 0.0475 (15) |
N1A | 0.153 (3) | 0.170 (4) | 0.0723 (17) | 0.062 (3) | 0.0465 (19) | 0.0112 (19) |
N2B | 0.0994 (16) | 0.0877 (15) | 0.0875 (14) | 0.0333 (13) | 0.0548 (13) | 0.0273 (12) |
N2A | 0.101 (2) | 0.217 (4) | 0.115 (2) | 0.096 (3) | 0.0648 (18) | 0.060 (3) |
O1B | 0.1018 (12) | 0.0667 (9) | 0.0711 (10) | 0.0403 (9) | 0.0464 (9) | 0.0286 (8) |
O1A | 0.0575 (8) | 0.0816 (10) | 0.0618 (8) | 0.0239 (7) | 0.0245 (7) | 0.0148 (7) |
C1B—O1B | 1.367 (3) | C9A—C14A | 1.382 (3) |
C1B—C2B | 1.382 (3) | C9A—O1A | 1.404 (3) |
C1B—C6B | 1.387 (3) | C10B—C11B | 1.403 (6) |
C1A—O1A | 1.360 (3) | C10B—C15B | 1.479 (6) |
C1A—C2A | 1.381 (3) | C10A—C11A | 1.380 (5) |
C1A—C6A | 1.382 (3) | C10A—C15A | 1.502 (5) |
C2B—C3B | 1.391 (3) | C11B—C12B | 1.418 (10) |
C2B—H2B | 0.9300 | C11B—H11B | 0.9300 |
C2A—C3A | 1.375 (4) | C11A—C12A | 1.355 (6) |
C2A—H2A | 0.9300 | C11A—H11A | 0.9300 |
C3B—C4B | 1.394 (3) | C12B—C13B | 1.320 (11) |
C3B—C7B | 1.437 (3) | C12B—H12B | 0.9300 |
C3A—C4A | 1.386 (3) | C12A—C13A | 1.363 (6) |
C3A—H3A | 0.9300 | C12A—H12A | 0.9300 |
C4B—C5B | 1.382 (3) | C13B—C14B | 1.338 (6) |
C4B—C8B | 1.441 (3) | C13B—H13B | 0.9300 |
C4A—C5A | 1.389 (3) | C13A—C14A | 1.392 (4) |
C4A—C7A | 1.428 (4) | C13A—H13A | 0.9300 |
C5B—C6B | 1.370 (3) | C14B—C16B | 1.510 (7) |
C5B—H5B | 0.9300 | C14A—C16A | 1.485 (4) |
C5A—C6A | 1.377 (3) | C15B—H15A | 0.9600 |
C5A—C8A | 1.432 (3) | C15B—H15B | 0.9600 |
C6B—H6B | 0.9300 | C15B—H15C | 0.9600 |
C6A—H6A | 0.9300 | C15A—H15D | 0.9600 |
C7B—N1B | 1.134 (4) | C15A—H15E | 0.9600 |
C7A—N1A | 1.134 (5) | C15A—H15F | 0.9600 |
C8B—N2B | 1.136 (3) | C16B—H16A | 0.9600 |
C8A—N2A | 1.140 (4) | C16B—H16B | 0.9600 |
C9B—C10B | 1.374 (4) | C16B—H16C | 0.9600 |
C9B—C14B | 1.377 (4) | C16A—H16D | 0.9600 |
C9B—O1B | 1.392 (3) | C16A—H16E | 0.9600 |
C9A—C10A | 1.375 (3) | C16A—H16F | 0.9600 |
O1B—C1B—C2B | 123.61 (19) | C11A—C10A—C15A | 122.2 (3) |
O1B—C1B—C6B | 115.2 (2) | C10B—C11B—C12B | 119.5 (5) |
C2B—C1B—C6B | 121.2 (2) | C10B—C11B—H11B | 120.2 |
O1A—C1A—C2A | 123.90 (19) | C12B—C11B—H11B | 120.2 |
O1A—C1A—C6A | 115.71 (18) | C12A—C11A—C10A | 120.9 (3) |
C2A—C1A—C6A | 120.4 (2) | C12A—C11A—H11A | 119.5 |
C1B—C2B—C3B | 118.62 (19) | C10A—C11A—H11A | 119.5 |
C1B—C2B—H2B | 120.7 | C13B—C12B—C11B | 121.0 (4) |
C3B—C2B—H2B | 120.7 | C13B—C12B—H12B | 119.5 |
C3A—C2A—C1A | 119.6 (2) | C11B—C12B—H12B | 119.5 |
C3A—C2A—H2A | 120.2 | C11A—C12A—C13A | 121.2 (3) |
C1A—C2A—H2A | 120.2 | C11A—C12A—H12A | 119.4 |
C2B—C3B—C4B | 120.5 (2) | C13A—C12A—H12A | 119.4 |
C2B—C3B—C7B | 119.3 (2) | C12B—C13B—C14B | 121.5 (6) |
C4B—C3B—C7B | 120.2 (2) | C12B—C13B—H13B | 119.2 |
C2A—C3A—C4A | 120.9 (2) | C14B—C13B—H13B | 119.2 |
C2A—C3A—H3A | 119.5 | C12A—C13A—C14A | 120.3 (3) |
C4A—C3A—H3A | 119.5 | C12A—C13A—H13A | 119.8 |
C5B—C4B—C3B | 119.40 (19) | C14A—C13A—H13A | 119.8 |
C5B—C4B—C8B | 119.59 (19) | C13B—C14B—C9B | 118.4 (5) |
C3B—C4B—C8B | 121.0 (2) | C13B—C14B—C16B | 120.9 (5) |
C3A—C4A—C5A | 118.7 (2) | C9B—C14B—C16B | 120.7 (4) |
C3A—C4A—C7A | 120.8 (2) | C9A—C14A—C13A | 117.0 (2) |
C5A—C4A—C7A | 120.4 (2) | C9A—C14A—C16A | 122.3 (2) |
C6B—C5B—C4B | 120.8 (2) | C13A—C14A—C16A | 120.7 (3) |
C6B—C5B—H5B | 119.6 | C10B—C15B—H15A | 109.5 |
C4B—C5B—H5B | 119.6 | C10B—C15B—H15B | 109.5 |
C6A—C5A—C4A | 120.7 (2) | H15A—C15B—H15B | 109.5 |
C6A—C5A—C8A | 119.9 (2) | C10B—C15B—H15C | 109.5 |
C4A—C5A—C8A | 119.4 (2) | H15A—C15B—H15C | 109.5 |
C5B—C6B—C1B | 119.5 (2) | H15B—C15B—H15C | 109.5 |
C5B—C6B—H6B | 120.3 | C10A—C15A—H15D | 109.5 |
C1B—C6B—H6B | 120.3 | C10A—C15A—H15E | 109.5 |
C5A—C6A—C1A | 119.6 (2) | H15D—C15A—H15E | 109.5 |
C5A—C6A—H6A | 120.2 | C10A—C15A—H15F | 109.5 |
C1A—C6A—H6A | 120.2 | H15D—C15A—H15F | 109.5 |
N1B—C7B—C3B | 179.1 (3) | H15E—C15A—H15F | 109.5 |
N1A—C7A—C4A | 178.8 (4) | C14B—C16B—H16A | 109.5 |
N2B—C8B—C4B | 178.2 (3) | C14B—C16B—H16B | 109.5 |
N2A—C8A—C5A | 177.0 (4) | H16A—C16B—H16B | 109.5 |
C10B—C9B—C14B | 124.5 (3) | C14B—C16B—H16C | 109.5 |
C10B—C9B—O1B | 118.1 (3) | H16A—C16B—H16C | 109.5 |
C14B—C9B—O1B | 117.3 (3) | H16B—C16B—H16C | 109.5 |
C10A—C9A—C14A | 123.3 (2) | C14A—C16A—H16D | 109.5 |
C10A—C9A—O1A | 119.1 (2) | C14A—C16A—H16E | 109.5 |
C14A—C9A—O1A | 117.46 (19) | H16D—C16A—H16E | 109.5 |
C9B—C10B—C11B | 115.0 (4) | C14A—C16A—H16F | 109.5 |
C9B—C10B—C15B | 122.0 (3) | H16D—C16A—H16F | 109.5 |
C11B—C10B—C15B | 123.0 (4) | H16E—C16A—H16F | 109.5 |
C9A—C10A—C11A | 117.3 (3) | C1B—O1B—C9B | 118.67 (18) |
C9A—C10A—C15A | 120.5 (3) | C1A—O1A—C9A | 118.77 (16) |
O1B—C1B—C2B—C3B | −179.5 (2) | O1B—C9B—C10B—C11B | 175.9 (2) |
C6B—C1B—C2B—C3B | −0.4 (3) | C14B—C9B—C10B—C15B | −178.1 (3) |
O1A—C1A—C2A—C3A | 177.8 (2) | O1B—C9B—C10B—C15B | −2.8 (4) |
C6A—C1A—C2A—C3A | −1.5 (4) | C14A—C9A—C10A—C11A | 0.5 (4) |
C1B—C2B—C3B—C4B | 0.2 (3) | O1A—C9A—C10A—C11A | 177.0 (2) |
C1B—C2B—C3B—C7B | −179.9 (2) | C14A—C9A—C10A—C15A | −179.7 (3) |
C1A—C2A—C3A—C4A | −0.6 (4) | O1A—C9A—C10A—C15A | −3.1 (4) |
C2B—C3B—C4B—C5B | −0.2 (3) | C9B—C10B—C11B—C12B | 0.4 (4) |
C7B—C3B—C4B—C5B | 179.9 (2) | C15B—C10B—C11B—C12B | 179.0 (3) |
C2B—C3B—C4B—C8B | −179.6 (2) | C9A—C10A—C11A—C12A | 0.1 (5) |
C7B—C3B—C4B—C8B | 0.4 (3) | C15A—C10A—C11A—C12A | −179.8 (4) |
C2A—C3A—C4A—C5A | 2.0 (4) | C10B—C11B—C12B—C13B | −1.3 (6) |
C2A—C3A—C4A—C7A | −175.8 (3) | C10A—C11A—C12A—C13A | −1.0 (6) |
C3B—C4B—C5B—C6B | 0.4 (3) | C11B—C12B—C13B—C14B | 1.2 (7) |
C8B—C4B—C5B—C6B | 179.8 (2) | C11A—C12A—C13A—C14A | 1.3 (5) |
C3A—C4A—C5A—C6A | −1.1 (4) | C12B—C13B—C14B—C9B | −0.2 (6) |
C7A—C4A—C5A—C6A | 176.6 (3) | C12B—C13B—C14B—C16B | −180.0 (4) |
C3A—C4A—C5A—C8A | −178.8 (3) | C10B—C9B—C14B—C13B | −0.7 (4) |
C7A—C4A—C5A—C8A | −1.0 (4) | O1B—C9B—C14B—C13B | −176.0 (3) |
C4B—C5B—C6B—C1B | −0.6 (4) | C10B—C9B—C14B—C16B | 179.1 (3) |
O1B—C1B—C6B—C5B | 179.7 (2) | O1B—C9B—C14B—C16B | 3.7 (4) |
C2B—C1B—C6B—C5B | 0.6 (4) | C10A—C9A—C14A—C13A | −0.1 (3) |
C4A—C5A—C6A—C1A | −1.0 (4) | O1A—C9A—C14A—C13A | −176.8 (2) |
C8A—C5A—C6A—C1A | 176.6 (2) | C10A—C9A—C14A—C16A | 179.2 (3) |
O1A—C1A—C6A—C5A | −177.1 (2) | O1A—C9A—C14A—C16A | 2.6 (3) |
C2A—C1A—C6A—C5A | 2.3 (3) | C12A—C13A—C14A—C9A | −0.7 (4) |
C2B—C3B—C7B—N1B | −83 (19) | C12A—C13A—C14A—C16A | 179.9 (3) |
C4B—C3B—C7B—N1B | 97 (19) | C2B—C1B—O1B—C9B | −0.1 (3) |
C3A—C4A—C7A—N1A | 114 (20) | C6B—C1B—O1B—C9B | −179.2 (2) |
C5A—C4A—C7A—N1A | −64 (20) | C10B—C9B—O1B—C1B | 93.1 (3) |
C5B—C4B—C8B—N2B | −18 (9) | C14B—C9B—O1B—C1B | −91.2 (3) |
C3B—C4B—C8B—N2B | 162 (9) | C2A—C1A—O1A—C9A | −5.0 (3) |
C6A—C5A—C8A—N2A | −144 (6) | C6A—C1A—O1A—C9A | 174.35 (19) |
C4A—C5A—C8A—N2A | 34 (6) | C10A—C9A—O1A—C1A | 87.1 (3) |
C14B—C9B—C10B—C11B | 0.5 (4) | C14A—C9A—O1A—C1A | −96.1 (2) |
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