Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021829/xu2055sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021829/xu2055Isup2.hkl |
CCDC reference: 613864
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.007 Å
- R factor = 0.042
- wR factor = 0.119
- Data-to-parameter ratio = 15.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.80 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Zn1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C11 -C16 1.37 Ang. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C27 -C32 1.36 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 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 9 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 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL'.
[ZnCl2(C16H17NO2)2] | F(000) = 1344 |
Mr = 646.88 | Dx = 1.375 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3722 reflections |
a = 11.1785 (18) Å | θ = 2.2–24.7° |
b = 16.082 (3) Å | µ = 1.00 mm−1 |
c = 17.555 (3) Å | T = 298 K |
β = 97.928 (3)° | Prism, colorless |
V = 3125.7 (9) Å3 | 0.49 × 0.45 × 0.40 mm |
Z = 4 |
Bruker APEX area-dectector diffractometer | 5827 independent reflections |
Radiation source: fine-focus sealed tube | 3546 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.053 |
φ and ω scans | θmax = 25.5°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −13→9 |
Tmin = 0.618, Tmax = 0.670 | k = −19→18 |
16847 measured reflections | l = −18→21 |
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 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.119 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0436P)2 + 1.2861P] where P = (Fo2 + 2Fc2)/3 |
5827 reflections | (Δ/σ)max = 0.001 |
374 parameters | Δρmax = 0.46 e Å−3 |
0 restraints | Δρmin = −0.30 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. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.29374 (4) | 0.09695 (2) | 0.23116 (2) | 0.04291 (15) | |
Cl1 | 0.47070 (9) | 0.10392 (6) | 0.18634 (6) | 0.0641 (3) | |
Cl2 | 0.12456 (10) | 0.11924 (6) | 0.15182 (6) | 0.0697 (3) | |
N1 | 0.4291 (3) | 0.30481 (18) | 0.36804 (18) | 0.0508 (8) | |
H1 | 0.3970 | 0.2574 | 0.3378 | 0.076* | |
N2 | 0.1462 (3) | −0.14823 (19) | 0.2369 (2) | 0.0589 (9) | |
H2 | 0.1585 | −0.0890 | 0.2300 | 0.088* | |
O1 | 0.3161 (2) | 0.17401 (14) | 0.31878 (13) | 0.0501 (6) | |
O2 | −0.0102 (3) | 0.0823 (2) | 0.44542 (18) | 0.0821 (9) | |
O3 | 0.2675 (2) | −0.01628 (13) | 0.27106 (14) | 0.0507 (7) | |
O4 | 0.6306 (3) | −0.0392 (2) | 0.44718 (18) | 0.0862 (10) | |
C1 | 0.3787 (4) | 0.3823 (2) | 0.4771 (2) | 0.0674 (12) | |
H1A | 0.4350 | 0.4208 | 0.4600 | 0.101* | |
H1B | 0.4101 | 0.3619 | 0.5273 | 0.101* | |
H1C | 0.3031 | 0.4099 | 0.4793 | 0.101* | |
C2 | 0.3596 (3) | 0.3109 (2) | 0.4219 (2) | 0.0466 (9) | |
C3 | 0.2677 (3) | 0.2492 (2) | 0.4269 (2) | 0.0437 (9) | |
C4 | 0.2475 (3) | 0.1829 (2) | 0.3732 (2) | 0.0441 (9) | |
C5 | 0.1533 (3) | 0.1272 (2) | 0.3791 (2) | 0.0527 (10) | |
H5 | 0.1379 | 0.0847 | 0.3431 | 0.063* | |
C6 | 0.0835 (4) | 0.1337 (3) | 0.4365 (2) | 0.0584 (11) | |
C7 | 0.1044 (4) | 0.1975 (3) | 0.4915 (2) | 0.0615 (11) | |
H7 | 0.0574 | 0.2015 | 0.5312 | 0.074* | |
C8 | 0.1932 (4) | 0.2526 (3) | 0.4860 (2) | 0.0552 (10) | |
H8 | 0.2063 | 0.2947 | 0.5224 | 0.066* | |
C9 | −0.0315 (5) | 0.0133 (3) | 0.3932 (3) | 0.1003 (18) | |
H9A | −0.0497 | 0.0337 | 0.3415 | 0.150* | |
H9B | −0.0984 | −0.0189 | 0.4060 | 0.150* | |
H9C | 0.0394 | −0.0211 | 0.3974 | 0.150* | |
C10 | 0.5236 (4) | 0.3619 (2) | 0.3527 (2) | 0.0612 (11) | |
H10A | 0.4939 | 0.4184 | 0.3550 | 0.073* | |
H10B | 0.5414 | 0.3523 | 0.3009 | 0.073* | |
C11 | 0.6385 (3) | 0.3537 (2) | 0.4079 (2) | 0.0541 (10) | |
C12 | 0.7082 (4) | 0.4230 (3) | 0.4273 (3) | 0.0667 (12) | |
H12 | 0.6829 | 0.4746 | 0.4072 | 0.080* | |
C13 | 0.8150 (4) | 0.4163 (3) | 0.4762 (3) | 0.0816 (14) | |
H13 | 0.8616 | 0.4636 | 0.4883 | 0.098* | |
C14 | 0.8534 (4) | 0.3423 (4) | 0.5069 (3) | 0.0909 (16) | |
H14 | 0.9254 | 0.3386 | 0.5403 | 0.109* | |
C15 | 0.7849 (5) | 0.2733 (4) | 0.4882 (4) | 0.113 (2) | |
H15 | 0.8103 | 0.2221 | 0.5090 | 0.135* | |
C16 | 0.6782 (4) | 0.2790 (3) | 0.4387 (3) | 0.0879 (16) | |
H16 | 0.6328 | 0.2313 | 0.4260 | 0.105* | |
C17 | 0.2157 (5) | −0.2843 (3) | 0.2825 (3) | 0.1030 (19) | |
H17A | 0.1588 | −0.2986 | 0.3166 | 0.155* | |
H17B | 0.2928 | −0.3085 | 0.3009 | 0.155* | |
H17C | 0.1876 | −0.3053 | 0.2320 | 0.155* | |
C18 | 0.2281 (4) | −0.1907 (2) | 0.2792 (2) | 0.0557 (10) | |
C19 | 0.3291 (3) | −0.1488 (2) | 0.3218 (2) | 0.0501 (10) | |
C20 | 0.3453 (3) | −0.0610 (2) | 0.3166 (2) | 0.0428 (9) | |
C21 | 0.4466 (3) | −0.0241 (2) | 0.3592 (2) | 0.0488 (9) | |
H21 | 0.4572 | 0.0331 | 0.3565 | 0.059* | |
C22 | 0.5298 (4) | −0.0706 (3) | 0.4045 (2) | 0.0601 (11) | |
C23 | 0.5165 (4) | −0.1559 (3) | 0.4092 (3) | 0.0762 (14) | |
H23 | 0.5747 | −0.1874 | 0.4393 | 0.091* | |
C24 | 0.4189 (4) | −0.1931 (3) | 0.3699 (3) | 0.0715 (13) | |
H24 | 0.4103 | −0.2503 | 0.3747 | 0.086* | |
C25 | 0.6517 (4) | 0.0472 (3) | 0.4445 (3) | 0.0897 (16) | |
H25A | 0.6615 | 0.0630 | 0.3930 | 0.135* | |
H25B | 0.7236 | 0.0608 | 0.4787 | 0.135* | |
H25C | 0.5842 | 0.0765 | 0.4601 | 0.135* | |
C26 | 0.0353 (4) | −0.1775 (3) | 0.1897 (3) | 0.0787 (14) | |
H26A | 0.0240 | −0.2362 | 0.1991 | 0.094* | |
H26B | 0.0427 | −0.1705 | 0.1357 | 0.094* | |
C27 | −0.0723 (4) | −0.1297 (2) | 0.2084 (2) | 0.0524 (10) | |
C28 | −0.1043 (5) | −0.0562 (3) | 0.1728 (3) | 0.0766 (14) | |
H28 | −0.0586 | −0.0351 | 0.1368 | 0.092* | |
C29 | −0.2036 (7) | −0.0129 (4) | 0.1895 (4) | 0.108 (2) | |
H29 | −0.2262 | 0.0366 | 0.1640 | 0.129* | |
C30 | −0.2680 (6) | −0.0427 (5) | 0.2434 (5) | 0.120 (3) | |
H30 | −0.3344 | −0.0133 | 0.2555 | 0.144* | |
C31 | −0.2362 (5) | −0.1154 (5) | 0.2796 (3) | 0.0990 (19) | |
H31 | −0.2811 | −0.1358 | 0.3163 | 0.119* | |
C32 | −0.1388 (5) | −0.1587 (3) | 0.2624 (3) | 0.0704 (13) | |
H32 | −0.1174 | −0.2084 | 0.2877 | 0.085* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0530 (3) | 0.0355 (2) | 0.0389 (2) | 0.0015 (2) | 0.00188 (18) | −0.00023 (19) |
Cl1 | 0.0606 (7) | 0.0678 (7) | 0.0661 (7) | −0.0070 (5) | 0.0169 (5) | −0.0011 (5) |
Cl2 | 0.0670 (7) | 0.0671 (7) | 0.0673 (7) | −0.0001 (5) | −0.0178 (6) | 0.0145 (5) |
N1 | 0.054 (2) | 0.0464 (18) | 0.048 (2) | −0.0033 (15) | −0.0038 (16) | −0.0040 (15) |
N2 | 0.058 (2) | 0.0448 (18) | 0.074 (2) | −0.0037 (17) | 0.0121 (18) | −0.0070 (17) |
O1 | 0.0597 (17) | 0.0463 (14) | 0.0455 (15) | −0.0017 (12) | 0.0113 (13) | −0.0136 (12) |
O2 | 0.069 (2) | 0.106 (2) | 0.074 (2) | −0.0251 (19) | 0.0192 (17) | 0.0006 (19) |
O3 | 0.0559 (16) | 0.0354 (13) | 0.0576 (17) | 0.0030 (12) | −0.0036 (13) | 0.0079 (12) |
O4 | 0.070 (2) | 0.098 (3) | 0.083 (2) | 0.0092 (19) | −0.0151 (18) | 0.009 (2) |
C1 | 0.077 (3) | 0.060 (3) | 0.062 (3) | 0.001 (2) | −0.003 (2) | −0.019 (2) |
C2 | 0.052 (2) | 0.048 (2) | 0.037 (2) | 0.0136 (19) | −0.0047 (18) | −0.0005 (17) |
C3 | 0.048 (2) | 0.043 (2) | 0.038 (2) | 0.0102 (18) | −0.0007 (17) | −0.0014 (16) |
C4 | 0.050 (2) | 0.044 (2) | 0.037 (2) | 0.0113 (18) | 0.0003 (17) | 0.0011 (17) |
C5 | 0.055 (3) | 0.059 (2) | 0.044 (2) | 0.000 (2) | 0.0042 (19) | −0.0055 (18) |
C6 | 0.051 (3) | 0.067 (3) | 0.056 (3) | −0.003 (2) | 0.001 (2) | 0.003 (2) |
C7 | 0.054 (3) | 0.082 (3) | 0.051 (3) | 0.007 (2) | 0.015 (2) | −0.004 (2) |
C8 | 0.057 (3) | 0.064 (3) | 0.043 (2) | 0.014 (2) | 0.0021 (19) | −0.0120 (19) |
C9 | 0.106 (4) | 0.110 (4) | 0.084 (4) | −0.049 (3) | 0.010 (3) | −0.009 (3) |
C10 | 0.070 (3) | 0.059 (2) | 0.053 (3) | −0.009 (2) | 0.002 (2) | 0.004 (2) |
C11 | 0.055 (3) | 0.052 (2) | 0.056 (3) | −0.005 (2) | 0.009 (2) | 0.0026 (19) |
C12 | 0.075 (3) | 0.054 (3) | 0.069 (3) | −0.002 (2) | 0.002 (2) | −0.008 (2) |
C13 | 0.072 (3) | 0.084 (4) | 0.086 (4) | −0.009 (3) | 0.001 (3) | −0.020 (3) |
C14 | 0.054 (3) | 0.124 (5) | 0.090 (4) | 0.002 (3) | −0.005 (3) | 0.007 (4) |
C15 | 0.065 (4) | 0.101 (4) | 0.164 (6) | 0.001 (3) | −0.015 (4) | 0.047 (4) |
C16 | 0.061 (3) | 0.064 (3) | 0.132 (5) | −0.009 (2) | −0.011 (3) | 0.023 (3) |
C17 | 0.109 (4) | 0.039 (2) | 0.159 (5) | −0.004 (3) | 0.012 (4) | 0.008 (3) |
C18 | 0.062 (3) | 0.037 (2) | 0.073 (3) | 0.0033 (19) | 0.028 (2) | 0.003 (2) |
C19 | 0.053 (3) | 0.041 (2) | 0.059 (3) | 0.0070 (19) | 0.0181 (19) | 0.0060 (18) |
C20 | 0.046 (2) | 0.0422 (19) | 0.043 (2) | 0.0095 (17) | 0.0155 (17) | 0.0056 (17) |
C21 | 0.052 (2) | 0.048 (2) | 0.047 (2) | 0.0061 (19) | 0.0104 (19) | 0.0079 (18) |
C22 | 0.055 (3) | 0.071 (3) | 0.054 (3) | 0.009 (2) | 0.007 (2) | 0.008 (2) |
C23 | 0.064 (3) | 0.074 (3) | 0.087 (4) | 0.024 (3) | 0.000 (3) | 0.029 (3) |
C24 | 0.075 (3) | 0.047 (2) | 0.095 (4) | 0.015 (2) | 0.020 (3) | 0.023 (2) |
C25 | 0.070 (4) | 0.112 (4) | 0.084 (4) | −0.018 (3) | −0.001 (3) | −0.009 (3) |
C26 | 0.067 (3) | 0.077 (3) | 0.091 (4) | −0.005 (3) | 0.007 (3) | −0.029 (3) |
C27 | 0.054 (3) | 0.045 (2) | 0.055 (3) | −0.0123 (19) | −0.002 (2) | −0.0082 (19) |
C28 | 0.098 (4) | 0.057 (3) | 0.070 (3) | −0.017 (3) | −0.005 (3) | 0.003 (2) |
C29 | 0.126 (6) | 0.063 (3) | 0.115 (6) | 0.023 (4) | −0.050 (4) | −0.021 (4) |
C30 | 0.070 (4) | 0.140 (7) | 0.138 (7) | 0.022 (4) | −0.027 (4) | −0.082 (6) |
C31 | 0.060 (4) | 0.147 (6) | 0.093 (4) | −0.035 (4) | 0.024 (3) | −0.042 (4) |
C32 | 0.078 (4) | 0.064 (3) | 0.066 (3) | −0.023 (3) | 0.000 (3) | 0.003 (2) |
Zn1—O1 | 1.964 (2) | C12—H12 | 0.9300 |
Zn1—O3 | 1.987 (2) | C13—C14 | 1.352 (7) |
Zn1—Cl1 | 2.2303 (12) | C13—H13 | 0.9300 |
Zn1—Cl2 | 2.2178 (11) | C14—C15 | 1.362 (7) |
N1—C2 | 1.308 (5) | C14—H14 | 0.9300 |
N1—C10 | 1.453 (5) | C15—C16 | 1.379 (6) |
N1—H1 | 0.9693 | C15—H15 | 0.9300 |
N2—C18 | 1.292 (5) | C16—H16 | 0.9300 |
N2—C26 | 1.470 (5) | C17—C18 | 1.514 (5) |
N2—H2 | 0.9717 | C17—H17A | 0.9600 |
O1—C4 | 1.312 (4) | C17—H17B | 0.9600 |
O2—C6 | 1.361 (5) | C17—H17C | 0.9600 |
O2—C9 | 1.438 (5) | C18—C19 | 1.433 (5) |
O3—C20 | 1.312 (4) | C19—C24 | 1.412 (5) |
O4—C22 | 1.361 (5) | C19—C20 | 1.428 (5) |
O4—C25 | 1.411 (5) | C20—C21 | 1.400 (5) |
C1—C2 | 1.498 (5) | C21—C22 | 1.361 (5) |
C1—H1A | 0.9600 | C21—H21 | 0.9300 |
C1—H1B | 0.9600 | C22—C23 | 1.383 (6) |
C1—H1C | 0.9600 | C23—C24 | 1.348 (6) |
C2—C3 | 1.440 (5) | C23—H23 | 0.9300 |
C3—C8 | 1.418 (5) | C24—H24 | 0.9300 |
C3—C4 | 1.421 (5) | C25—H25A | 0.9600 |
C4—C5 | 1.398 (5) | C25—H25B | 0.9600 |
C5—C6 | 1.360 (5) | C25—H25C | 0.9600 |
C5—H5 | 0.9300 | C26—C27 | 1.501 (6) |
C6—C7 | 1.406 (5) | C26—H26A | 0.9700 |
C7—C8 | 1.344 (5) | C26—H26B | 0.9700 |
C7—H7 | 0.9300 | C27—C28 | 1.361 (6) |
C8—H8 | 0.9300 | C27—C32 | 1.365 (6) |
C9—H9A | 0.9600 | C28—C29 | 1.376 (8) |
C9—H9B | 0.9600 | C28—H28 | 0.9300 |
C9—H9C | 0.9600 | C29—C30 | 1.353 (9) |
C10—C11 | 1.506 (5) | C29—H29 | 0.9300 |
C10—H10A | 0.9700 | C30—C31 | 1.354 (9) |
C10—H10B | 0.9700 | C30—H30 | 0.9300 |
C11—C16 | 1.366 (5) | C31—C32 | 1.361 (7) |
C11—C12 | 1.376 (5) | C31—H31 | 0.9300 |
C12—C13 | 1.375 (6) | C32—H32 | 0.9300 |
O1—Zn1—O3 | 108.13 (10) | C13—C14—H14 | 120.5 |
O1—Zn1—Cl2 | 113.27 (8) | C15—C14—H14 | 120.5 |
O3—Zn1—Cl2 | 102.41 (7) | C14—C15—C16 | 120.5 (5) |
O1—Zn1—Cl1 | 102.80 (8) | C14—C15—H15 | 119.8 |
O3—Zn1—Cl1 | 110.58 (8) | C16—C15—H15 | 119.8 |
Cl1—Zn1—Cl2 | 119.42 (5) | C11—C16—C15 | 120.8 (4) |
C2—N1—C10 | 127.3 (3) | C11—C16—H16 | 119.6 |
C2—N1—H1 | 104.2 | C15—C16—H16 | 119.6 |
C10—N1—H1 | 128.2 | C18—C17—H17A | 109.5 |
C18—N2—C26 | 129.1 (4) | C18—C17—H17B | 109.5 |
C18—N2—H2 | 119.2 | H17A—C17—H17B | 109.5 |
C26—N2—H2 | 111.5 | C18—C17—H17C | 109.5 |
C4—O1—Zn1 | 127.9 (2) | H17A—C17—H17C | 109.5 |
C6—O2—C9 | 117.3 (4) | H17B—C17—H17C | 109.5 |
C20—O3—Zn1 | 126.8 (2) | N2—C18—C19 | 119.7 (3) |
C22—O4—C25 | 118.5 (3) | N2—C18—C17 | 119.1 (4) |
C2—C1—H1A | 109.5 | C19—C18—C17 | 121.2 (4) |
C2—C1—H1B | 109.5 | C24—C19—C20 | 116.8 (4) |
H1A—C1—H1B | 109.5 | C24—C19—C18 | 121.2 (4) |
C2—C1—H1C | 109.5 | C20—C19—C18 | 122.0 (3) |
H1A—C1—H1C | 109.5 | O3—C20—C21 | 120.9 (3) |
H1B—C1—H1C | 109.5 | O3—C20—C19 | 120.1 (3) |
N1—C2—C3 | 119.4 (3) | C21—C20—C19 | 119.0 (3) |
N1—C2—C1 | 118.7 (4) | C22—C21—C20 | 121.1 (4) |
C3—C2—C1 | 121.9 (4) | C22—C21—H21 | 119.4 |
C8—C3—C4 | 117.3 (4) | C20—C21—H21 | 119.4 |
C8—C3—C2 | 120.9 (3) | C21—C22—O4 | 124.4 (4) |
C4—C3—C2 | 121.8 (3) | C21—C22—C23 | 120.6 (4) |
O1—C4—C5 | 120.4 (3) | O4—C22—C23 | 115.0 (4) |
O1—C4—C3 | 120.6 (3) | C24—C23—C22 | 119.7 (4) |
C5—C4—C3 | 118.9 (4) | C24—C23—H23 | 120.2 |
C6—C5—C4 | 121.4 (4) | C22—C23—H23 | 120.2 |
C6—C5—H5 | 119.3 | C23—C24—C19 | 122.8 (4) |
C4—C5—H5 | 119.3 | C23—C24—H24 | 118.6 |
C5—C6—O2 | 124.5 (4) | C19—C24—H24 | 118.6 |
C5—C6—C7 | 120.5 (4) | O4—C25—H25A | 109.5 |
O2—C6—C7 | 114.9 (4) | O4—C25—H25B | 109.5 |
C8—C7—C6 | 119.0 (4) | H25A—C25—H25B | 109.5 |
C8—C7—H7 | 120.5 | O4—C25—H25C | 109.5 |
C6—C7—H7 | 120.5 | H25A—C25—H25C | 109.5 |
C7—C8—C3 | 122.8 (4) | H25B—C25—H25C | 109.5 |
C7—C8—H8 | 118.6 | N2—C26—C27 | 110.6 (3) |
C3—C8—H8 | 118.6 | N2—C26—H26A | 109.5 |
O2—C9—H9A | 109.5 | C27—C26—H26A | 109.5 |
O2—C9—H9B | 109.5 | N2—C26—H26B | 109.5 |
H9A—C9—H9B | 109.5 | C27—C26—H26B | 109.5 |
O2—C9—H9C | 109.5 | H26A—C26—H26B | 108.1 |
H9A—C9—H9C | 109.5 | C28—C27—C32 | 118.8 (4) |
H9B—C9—H9C | 109.5 | C28—C27—C26 | 120.8 (4) |
N1—C10—C11 | 113.7 (3) | C32—C27—C26 | 120.5 (4) |
N1—C10—H10A | 108.8 | C27—C28—C29 | 120.7 (5) |
C11—C10—H10A | 108.8 | C27—C28—H28 | 119.6 |
N1—C10—H10B | 108.8 | C29—C28—H28 | 119.6 |
C11—C10—H10B | 108.8 | C30—C29—C28 | 119.4 (6) |
H10A—C10—H10B | 107.7 | C30—C29—H29 | 120.3 |
C16—C11—C12 | 118.3 (4) | C28—C29—H29 | 120.3 |
C16—C11—C10 | 122.3 (4) | C29—C30—C31 | 120.3 (7) |
C12—C11—C10 | 119.4 (4) | C29—C30—H30 | 119.9 |
C13—C12—C11 | 120.2 (4) | C31—C30—H30 | 119.9 |
C13—C12—H12 | 119.9 | C30—C31—C32 | 120.2 (6) |
C11—C12—H12 | 119.9 | C30—C31—H31 | 119.9 |
C14—C13—C12 | 121.3 (5) | C32—C31—H31 | 119.9 |
C14—C13—H13 | 119.4 | C31—C32—C27 | 120.6 (5) |
C12—C13—H13 | 119.4 | C31—C32—H32 | 119.7 |
C13—C14—C15 | 118.9 (5) | C27—C32—H32 | 119.7 |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1···O1 | 0.97 | 1.63 | 2.543 (4) | 156 |
N2—H2···O3 | 0.97 | 1.77 | 2.545 (4) | 134 |
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