Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003229/hb6317sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003229/hb6317Isup2.hkl |
CCDC reference: 283816
Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); 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 (Sheldrick, 1997b).
[BiNaI4(C12H8N2)3] | F(000) = 2352 |
Mr = 1280.18 | Dx = 2.236 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 5357 reflections |
a = 14.464 (2) Å | θ = 2.5–26.7° |
b = 15.579 (2) Å | µ = 7.93 mm−1 |
c = 17.467 (3) Å | T = 298 K |
β = 104.906 (2)° | Block, orange–red |
V = 3803.3 (10) Å3 | 0.35 × 0.33 × 0.30 mm |
Z = 4 |
Siemens SMART CCD diffractometer | 6685 independent reflections |
Radiation source: fine-focus sealed tube | 4689 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
φ and ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −17→16 |
Tmin = 0.078, Tmax = 0.093 | k = −17→18 |
19705 measured reflections | l = −11→20 |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.077 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0325P)2 + 0.5298P] where P = (Fo2 + 2Fc2)/3 |
6685 reflections | (Δ/σ)max < 0.001 |
433 parameters | Δρmax = 1.17 e Å−3 |
0 restraints | Δρmin = −1.14 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 | ||
Bi1 | 0.477712 (19) | 0.413381 (17) | 0.238773 (15) | 0.03602 (9) | |
Na1 | 0.1495 (2) | 0.4162 (2) | 0.26034 (16) | 0.0549 (8) | |
I1 | 0.42869 (4) | 0.40756 (4) | 0.06019 (3) | 0.05548 (15) | |
I2 | 0.32610 (3) | 0.55115 (3) | 0.24410 (3) | 0.04653 (14) | |
I3 | 0.34994 (4) | 0.28517 (3) | 0.29081 (3) | 0.04862 (15) | |
I4 | 0.64612 (5) | 0.29385 (5) | 0.26549 (4) | 0.0865 (2) | |
N1 | 0.5654 (4) | 0.4593 (4) | 0.3772 (3) | 0.0413 (15) | |
N2 | 0.5740 (4) | 0.5527 (4) | 0.2471 (4) | 0.0453 (15) | |
N3 | 0.1286 (4) | 0.3403 (4) | 0.3803 (4) | 0.0474 (16) | |
N4 | 0.1346 (4) | 0.5148 (4) | 0.3697 (4) | 0.0492 (16) | |
N5 | −0.0152 (4) | 0.4552 (5) | 0.1913 (4) | 0.0563 (18) | |
N6 | 0.1045 (4) | 0.3709 (4) | 0.1189 (3) | 0.0469 (16) | |
C1 | 0.5731 (6) | 0.4101 (5) | 0.4415 (4) | 0.048 (2) | |
H1 | 0.5540 | 0.3530 | 0.4349 | 0.058* | |
C2 | 0.6089 (5) | 0.4423 (6) | 0.5180 (4) | 0.055 (2) | |
H2 | 0.6174 | 0.4059 | 0.5614 | 0.066* | |
C3 | 0.6311 (5) | 0.5255 (6) | 0.5286 (5) | 0.054 (2) | |
H3 | 0.6519 | 0.5475 | 0.5796 | 0.065* | |
C4 | 0.6232 (5) | 0.5800 (5) | 0.4630 (5) | 0.048 (2) | |
C5 | 0.5946 (5) | 0.5418 (4) | 0.3878 (4) | 0.0364 (17) | |
C6 | 0.5946 (5) | 0.5921 (4) | 0.3185 (5) | 0.0420 (18) | |
C7 | 0.6190 (5) | 0.6795 (5) | 0.3277 (6) | 0.056 (2) | |
C8 | 0.6208 (6) | 0.7247 (6) | 0.2596 (7) | 0.070 (3) | |
H8 | 0.6345 | 0.7832 | 0.2628 | 0.084* | |
C9 | 0.6026 (6) | 0.6844 (6) | 0.1879 (6) | 0.070 (3) | |
H9 | 0.6069 | 0.7140 | 0.1427 | 0.084* | |
C10 | 0.5774 (6) | 0.5973 (5) | 0.1839 (5) | 0.059 (2) | |
H10 | 0.5626 | 0.5701 | 0.1348 | 0.071* | |
C11 | 0.6441 (6) | 0.6687 (6) | 0.4694 (6) | 0.062 (2) | |
H11 | 0.6602 | 0.6944 | 0.5191 | 0.075* | |
C12 | 0.6412 (6) | 0.7160 (6) | 0.4058 (6) | 0.065 (3) | |
H12 | 0.6538 | 0.7745 | 0.4119 | 0.078* | |
C13 | 0.1256 (6) | 0.2558 (5) | 0.3880 (6) | 0.062 (2) | |
H13 | 0.1288 | 0.2220 | 0.3449 | 0.074* | |
C14 | 0.1179 (6) | 0.2146 (6) | 0.4570 (6) | 0.065 (2) | |
H14 | 0.1152 | 0.1550 | 0.4594 | 0.078* | |
C15 | 0.1145 (6) | 0.2631 (6) | 0.5205 (6) | 0.067 (3) | |
H15 | 0.1073 | 0.2369 | 0.5665 | 0.080* | |
C16 | 0.1218 (5) | 0.3520 (5) | 0.5174 (5) | 0.050 (2) | |
C17 | 0.1265 (5) | 0.3877 (5) | 0.4453 (4) | 0.0381 (17) | |
C18 | 0.1317 (5) | 0.4805 (5) | 0.4397 (4) | 0.0406 (18) | |
C19 | 0.1360 (6) | 0.5304 (6) | 0.5066 (5) | 0.057 (2) | |
C20 | 0.1395 (7) | 0.6198 (6) | 0.4979 (6) | 0.072 (3) | |
H20 | 0.1415 | 0.6556 | 0.5410 | 0.086* | |
C21 | 0.1398 (7) | 0.6538 (6) | 0.4273 (7) | 0.074 (3) | |
H21 | 0.1400 | 0.7129 | 0.4204 | 0.089* | |
C22 | 0.1399 (6) | 0.5993 (6) | 0.3657 (6) | 0.066 (2) | |
H22 | 0.1440 | 0.6234 | 0.3180 | 0.079* | |
C23 | 0.1247 (7) | 0.4045 (7) | 0.5842 (5) | 0.072 (3) | |
H23 | 0.1207 | 0.3798 | 0.6317 | 0.086* | |
C24 | 0.1334 (7) | 0.4901 (7) | 0.5788 (5) | 0.075 (3) | |
H24 | 0.1379 | 0.5238 | 0.6236 | 0.090* | |
C25 | −0.0761 (7) | 0.4937 (7) | 0.2250 (5) | 0.082 (3) | |
H25 | −0.0539 | 0.5082 | 0.2782 | 0.098* | |
C26 | −0.1695 (6) | 0.5141 (7) | 0.1880 (5) | 0.088 (3) | |
H26 | −0.2095 | 0.5386 | 0.2160 | 0.105* | |
C27 | −0.2012 (6) | 0.4974 (6) | 0.1098 (5) | 0.072 (3) | |
H27 | −0.2632 | 0.5121 | 0.0826 | 0.086* | |
C28 | −0.1403 (6) | 0.4579 (5) | 0.0697 (5) | 0.048 (2) | |
C29 | −0.0477 (5) | 0.4365 (4) | 0.1134 (4) | 0.0424 (18) | |
C30 | 0.0170 (5) | 0.3948 (4) | 0.0747 (4) | 0.0368 (17) | |
C31 | −0.0144 (5) | 0.3795 (4) | −0.0072 (4) | 0.0401 (18) | |
C32 | 0.0523 (6) | 0.3408 (5) | −0.0441 (5) | 0.053 (2) | |
H32 | 0.0357 | 0.3312 | −0.0985 | 0.063* | |
C33 | 0.1407 (6) | 0.3180 (5) | 0.0010 (5) | 0.055 (2) | |
H33 | 0.1851 | 0.2921 | −0.0217 | 0.066* | |
C34 | 0.1625 (6) | 0.3348 (5) | 0.0817 (5) | 0.058 (2) | |
H34 | 0.2229 | 0.3191 | 0.1119 | 0.070* | |
C35 | −0.1684 (6) | 0.4409 (5) | −0.0132 (5) | 0.053 (2) | |
H35 | −0.2299 | 0.4552 | −0.0421 | 0.064* | |
C36 | −0.1080 (6) | 0.4048 (4) | −0.0499 (4) | 0.048 (2) | |
H36 | −0.1274 | 0.3961 | −0.1044 | 0.058* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Bi1 | 0.03831 (16) | 0.03966 (16) | 0.02954 (15) | 0.00096 (12) | 0.00774 (11) | −0.00082 (13) |
Na1 | 0.0480 (18) | 0.083 (2) | 0.0316 (16) | 0.0045 (15) | 0.0066 (14) | −0.0005 (16) |
I1 | 0.0661 (4) | 0.0664 (4) | 0.0344 (3) | 0.0070 (3) | 0.0136 (3) | 0.0024 (3) |
I2 | 0.0462 (3) | 0.0472 (3) | 0.0463 (3) | 0.0086 (2) | 0.0120 (2) | 0.0066 (3) |
I3 | 0.0565 (3) | 0.0437 (3) | 0.0454 (3) | −0.0046 (2) | 0.0126 (3) | 0.0043 (2) |
I4 | 0.0756 (4) | 0.1149 (6) | 0.0669 (4) | 0.0495 (4) | 0.0144 (4) | −0.0088 (4) |
N1 | 0.048 (4) | 0.045 (4) | 0.030 (3) | −0.001 (3) | 0.008 (3) | −0.001 (3) |
N2 | 0.039 (4) | 0.051 (4) | 0.044 (4) | −0.007 (3) | 0.008 (3) | 0.003 (3) |
N3 | 0.052 (4) | 0.046 (4) | 0.046 (4) | −0.002 (3) | 0.016 (3) | −0.008 (3) |
N4 | 0.051 (4) | 0.047 (4) | 0.050 (4) | −0.001 (3) | 0.015 (3) | 0.007 (3) |
N5 | 0.043 (4) | 0.093 (5) | 0.033 (4) | 0.004 (4) | 0.011 (3) | −0.010 (4) |
N6 | 0.044 (4) | 0.063 (4) | 0.035 (4) | 0.003 (3) | 0.011 (3) | 0.000 (3) |
C1 | 0.069 (5) | 0.040 (4) | 0.036 (4) | −0.001 (4) | 0.015 (4) | 0.000 (4) |
C2 | 0.040 (5) | 0.090 (7) | 0.029 (4) | 0.011 (4) | 0.000 (4) | 0.016 (5) |
C3 | 0.045 (5) | 0.072 (6) | 0.038 (5) | 0.007 (4) | −0.003 (4) | −0.017 (5) |
C4 | 0.032 (4) | 0.059 (5) | 0.048 (5) | 0.007 (4) | 0.004 (4) | −0.017 (4) |
C5 | 0.031 (4) | 0.037 (4) | 0.038 (4) | 0.003 (3) | 0.004 (3) | −0.002 (4) |
C6 | 0.032 (4) | 0.037 (4) | 0.055 (5) | 0.002 (3) | 0.007 (4) | −0.007 (4) |
C7 | 0.033 (4) | 0.049 (5) | 0.081 (7) | 0.000 (4) | 0.007 (4) | 0.012 (5) |
C8 | 0.043 (5) | 0.051 (6) | 0.113 (9) | −0.007 (4) | 0.014 (6) | 0.009 (6) |
C9 | 0.046 (5) | 0.077 (7) | 0.085 (7) | −0.008 (5) | 0.012 (5) | 0.045 (6) |
C10 | 0.051 (5) | 0.068 (6) | 0.060 (6) | −0.011 (4) | 0.019 (4) | 0.014 (5) |
C11 | 0.050 (5) | 0.066 (6) | 0.067 (6) | −0.001 (4) | 0.008 (5) | −0.029 (5) |
C12 | 0.046 (5) | 0.047 (5) | 0.091 (8) | −0.008 (4) | −0.002 (5) | −0.017 (6) |
C13 | 0.057 (5) | 0.048 (6) | 0.079 (7) | 0.001 (4) | 0.014 (5) | −0.014 (5) |
C14 | 0.064 (6) | 0.049 (6) | 0.076 (7) | −0.003 (4) | 0.008 (5) | 0.012 (5) |
C15 | 0.053 (5) | 0.088 (7) | 0.058 (6) | −0.012 (5) | 0.011 (5) | 0.020 (6) |
C16 | 0.044 (5) | 0.051 (5) | 0.052 (5) | −0.008 (4) | 0.011 (4) | 0.010 (4) |
C17 | 0.029 (4) | 0.047 (5) | 0.038 (4) | −0.001 (3) | 0.008 (3) | −0.001 (4) |
C18 | 0.037 (4) | 0.047 (5) | 0.042 (5) | 0.005 (3) | 0.018 (4) | −0.001 (4) |
C19 | 0.055 (5) | 0.060 (6) | 0.061 (6) | 0.001 (4) | 0.024 (5) | −0.011 (5) |
C20 | 0.085 (7) | 0.052 (6) | 0.089 (8) | −0.007 (5) | 0.040 (6) | −0.032 (6) |
C21 | 0.080 (7) | 0.044 (6) | 0.110 (9) | 0.004 (5) | 0.046 (7) | 0.002 (6) |
C22 | 0.066 (6) | 0.057 (6) | 0.079 (7) | 0.006 (5) | 0.025 (5) | 0.015 (5) |
C23 | 0.085 (7) | 0.091 (8) | 0.046 (5) | −0.004 (6) | 0.032 (5) | −0.004 (6) |
C24 | 0.096 (8) | 0.087 (7) | 0.050 (6) | −0.011 (6) | 0.032 (5) | −0.029 (6) |
C25 | 0.074 (7) | 0.139 (9) | 0.033 (5) | 0.014 (6) | 0.014 (5) | −0.013 (6) |
C26 | 0.052 (6) | 0.159 (10) | 0.047 (6) | 0.025 (6) | 0.005 (5) | −0.004 (7) |
C27 | 0.050 (5) | 0.099 (7) | 0.061 (6) | 0.023 (5) | 0.004 (5) | 0.010 (6) |
C28 | 0.052 (5) | 0.044 (5) | 0.044 (5) | 0.007 (4) | 0.005 (4) | 0.005 (4) |
C29 | 0.041 (4) | 0.048 (5) | 0.035 (4) | −0.009 (3) | 0.003 (4) | 0.004 (4) |
C30 | 0.043 (4) | 0.030 (4) | 0.038 (4) | 0.001 (3) | 0.012 (4) | 0.001 (3) |
C31 | 0.047 (5) | 0.032 (4) | 0.036 (4) | −0.009 (3) | 0.002 (4) | −0.005 (3) |
C32 | 0.064 (6) | 0.049 (5) | 0.038 (5) | 0.002 (4) | 0.001 (4) | −0.008 (4) |
C33 | 0.059 (5) | 0.063 (6) | 0.044 (5) | 0.009 (4) | 0.013 (4) | −0.009 (4) |
C34 | 0.046 (5) | 0.075 (6) | 0.049 (5) | 0.007 (4) | 0.003 (4) | −0.008 (5) |
C35 | 0.050 (5) | 0.047 (5) | 0.049 (5) | 0.013 (4) | −0.011 (4) | 0.004 (4) |
C36 | 0.056 (5) | 0.043 (5) | 0.039 (4) | −0.004 (4) | −0.001 (4) | −0.002 (4) |
Bi1—N1 | 2.528 (6) | C11—H11 | 0.9300 |
Bi1—N2 | 2.563 (6) | C12—H12 | 0.9300 |
Bi1—I4 | 3.0056 (7) | C13—C14 | 1.396 (11) |
Bi1—I3 | 3.0159 (6) | C13—H13 | 0.9300 |
Bi1—I1 | 3.0171 (7) | C14—C15 | 1.354 (12) |
Bi1—I2 | 3.0869 (6) | C14—H14 | 0.9300 |
Na1—N5 | 2.453 (7) | C15—C16 | 1.391 (11) |
Na1—N6 | 2.490 (6) | C15—H15 | 0.9300 |
Na1—N3 | 2.492 (7) | C16—C17 | 1.393 (10) |
Na1—N4 | 2.503 (7) | C16—C23 | 1.417 (11) |
Na1—I2 | 3.376 (3) | C17—C18 | 1.452 (10) |
Na1—I3 | 3.473 (3) | C18—C19 | 1.392 (10) |
N1—C1 | 1.339 (8) | C19—C20 | 1.404 (11) |
N1—C5 | 1.350 (8) | C19—C24 | 1.417 (12) |
N2—C10 | 1.317 (9) | C20—C21 | 1.342 (12) |
N2—C6 | 1.354 (9) | C20—H20 | 0.9300 |
N3—C13 | 1.324 (9) | C21—C22 | 1.370 (12) |
N3—C17 | 1.362 (8) | C21—H21 | 0.9300 |
N4—C22 | 1.322 (9) | C22—H22 | 0.9300 |
N4—C18 | 1.345 (9) | C23—C24 | 1.346 (11) |
N5—C25 | 1.322 (10) | C23—H23 | 0.9300 |
N5—C29 | 1.353 (9) | C24—H24 | 0.9300 |
N6—C34 | 1.312 (9) | C25—C26 | 1.377 (12) |
N6—C30 | 1.354 (8) | C25—H25 | 0.9300 |
C1—C2 | 1.396 (10) | C26—C27 | 1.348 (11) |
C1—H1 | 0.9300 | C26—H26 | 0.9300 |
C2—C3 | 1.338 (10) | C27—C28 | 1.401 (11) |
C2—H2 | 0.9300 | C27—H27 | 0.9300 |
C3—C4 | 1.406 (10) | C28—C29 | 1.400 (9) |
C3—H3 | 0.9300 | C28—C35 | 1.425 (10) |
C4—C5 | 1.405 (9) | C29—C30 | 1.442 (10) |
C4—C11 | 1.413 (10) | C30—C31 | 1.405 (9) |
C5—C6 | 1.441 (10) | C31—C32 | 1.424 (10) |
C6—C7 | 1.406 (10) | C31—C36 | 1.424 (10) |
C7—C8 | 1.390 (12) | C32—C33 | 1.366 (10) |
C7—C12 | 1.436 (12) | C32—H32 | 0.9300 |
C8—C9 | 1.365 (12) | C33—C34 | 1.388 (10) |
C8—H8 | 0.9300 | C33—H33 | 0.9300 |
C9—C10 | 1.401 (11) | C34—H34 | 0.9300 |
C9—H9 | 0.9300 | C35—C36 | 1.334 (10) |
C10—H10 | 0.9300 | C35—H35 | 0.9300 |
C11—C12 | 1.324 (11) | C36—H36 | 0.9300 |
N1—Bi1—N2 | 64.82 (19) | C9—C10—H10 | 118.8 |
N1—Bi1—I4 | 80.77 (13) | C12—C11—C4 | 121.2 (8) |
N2—Bi1—I4 | 96.25 (13) | C12—C11—H11 | 119.4 |
N1—Bi1—I3 | 95.44 (13) | C4—C11—H11 | 119.4 |
N2—Bi1—I3 | 155.52 (14) | C11—C12—C7 | 121.8 (8) |
I4—Bi1—I3 | 94.47 (2) | C11—C12—H12 | 119.1 |
N1—Bi1—I1 | 157.54 (14) | C7—C12—H12 | 119.1 |
N2—Bi1—I1 | 93.65 (14) | N3—C13—C14 | 123.9 (8) |
I4—Bi1—I1 | 96.169 (18) | N3—C13—H13 | 118.1 |
I3—Bi1—I1 | 107.003 (17) | C14—C13—H13 | 118.1 |
N1—Bi1—I2 | 87.71 (13) | C15—C14—C13 | 118.6 (8) |
N2—Bi1—I2 | 77.85 (13) | C15—C14—H14 | 120.7 |
I4—Bi1—I2 | 168.439 (19) | C13—C14—H14 | 120.7 |
I3—Bi1—I2 | 87.493 (19) | C14—C15—C16 | 120.3 (9) |
I1—Bi1—I2 | 94.140 (16) | C14—C15—H15 | 119.9 |
N5—Na1—N6 | 67.0 (2) | C16—C15—H15 | 119.9 |
N5—Na1—N3 | 102.6 (2) | C15—C16—C17 | 117.1 (8) |
N6—Na1—N3 | 130.0 (2) | C15—C16—C23 | 121.9 (8) |
N5—Na1—N4 | 87.7 (2) | C17—C16—C23 | 121.0 (7) |
N6—Na1—N4 | 151.6 (2) | N3—C17—C16 | 123.6 (7) |
N3—Na1—N4 | 66.2 (2) | N3—C17—C18 | 118.1 (6) |
N5—Na1—I2 | 117.67 (19) | C16—C17—C18 | 118.3 (7) |
N6—Na1—I2 | 95.94 (17) | N4—C18—C19 | 122.5 (7) |
N3—Na1—I2 | 128.64 (17) | N4—C18—C17 | 118.1 (7) |
N4—Na1—I2 | 84.12 (16) | C19—C18—C17 | 119.4 (7) |
N5—Na1—I3 | 152.56 (19) | C18—C19—C20 | 117.2 (8) |
N6—Na1—I3 | 88.88 (16) | C18—C19—C24 | 119.7 (8) |
N3—Na1—I3 | 82.47 (16) | C20—C19—C24 | 123.1 (9) |
N4—Na1—I3 | 118.43 (17) | C21—C20—C19 | 119.9 (9) |
I2—Na1—I3 | 76.06 (6) | C21—C20—H20 | 120.0 |
Bi1—I2—Na1 | 97.37 (5) | C19—C20—H20 | 120.0 |
Bi1—I3—Na1 | 96.69 (5) | C20—C21—C22 | 118.6 (9) |
C1—N1—C5 | 118.3 (6) | C20—C21—H21 | 120.7 |
C1—N1—Bi1 | 123.5 (5) | C22—C21—H21 | 120.7 |
C5—N1—Bi1 | 117.5 (4) | N4—C22—C21 | 124.3 (9) |
C10—N2—C6 | 119.2 (7) | N4—C22—H22 | 117.8 |
C10—N2—Bi1 | 122.5 (5) | C21—C22—H22 | 117.8 |
C6—N2—Bi1 | 115.0 (5) | C24—C23—C16 | 119.9 (8) |
C13—N3—C17 | 116.5 (7) | C24—C23—H23 | 120.1 |
C13—N3—Na1 | 124.8 (6) | C16—C23—H23 | 120.1 |
C17—N3—Na1 | 118.5 (5) | C23—C24—C19 | 121.7 (8) |
C22—N4—C18 | 117.3 (7) | C23—C24—H24 | 119.2 |
C22—N4—Na1 | 123.6 (6) | C19—C24—H24 | 119.2 |
C18—N4—Na1 | 118.6 (5) | N5—C25—C26 | 125.6 (8) |
C25—N5—C29 | 116.5 (7) | N5—C25—H25 | 117.2 |
C25—N5—Na1 | 124.6 (5) | C26—C25—H25 | 117.2 |
C29—N5—Na1 | 118.9 (5) | C27—C26—C25 | 117.9 (9) |
C34—N6—C30 | 117.3 (6) | C27—C26—H26 | 121.1 |
C34—N6—Na1 | 125.1 (5) | C25—C26—H26 | 121.1 |
C30—N6—Na1 | 117.1 (5) | C26—C27—C28 | 119.8 (8) |
N1—C1—C2 | 121.8 (7) | C26—C27—H27 | 120.1 |
N1—C1—H1 | 119.1 | C28—C27—H27 | 120.1 |
C2—C1—H1 | 119.1 | C27—C28—C29 | 117.9 (7) |
C3—C2—C1 | 119.8 (8) | C27—C28—C35 | 122.6 (7) |
C3—C2—H2 | 120.1 | C29—C28—C35 | 119.5 (7) |
C1—C2—H2 | 120.1 | N5—C29—C28 | 122.2 (7) |
C2—C3—C4 | 120.4 (7) | N5—C29—C30 | 117.9 (6) |
C2—C3—H3 | 119.8 | C28—C29—C30 | 119.8 (7) |
C4—C3—H3 | 119.8 | N6—C30—C31 | 122.9 (6) |
C5—C4—C3 | 116.7 (7) | N6—C30—C29 | 118.7 (6) |
C5—C4—C11 | 119.6 (8) | C31—C30—C29 | 118.3 (6) |
C3—C4—C11 | 123.7 (8) | C30—C31—C32 | 117.0 (6) |
N1—C5—C4 | 122.5 (7) | C30—C31—C36 | 120.1 (7) |
N1—C5—C6 | 118.0 (6) | C32—C31—C36 | 122.9 (7) |
C4—C5—C6 | 119.4 (7) | C33—C32—C31 | 119.4 (7) |
N2—C6—C7 | 122.2 (8) | C33—C32—H32 | 120.3 |
N2—C6—C5 | 118.7 (6) | C31—C32—H32 | 120.3 |
C7—C6—C5 | 119.0 (7) | C32—C33—C34 | 118.1 (8) |
C8—C7—C6 | 117.0 (9) | C32—C33—H33 | 120.9 |
C8—C7—C12 | 124.3 (8) | C34—C33—H33 | 120.9 |
C6—C7—C12 | 118.7 (8) | N6—C34—C33 | 125.2 (7) |
C9—C8—C7 | 120.7 (8) | N6—C34—H34 | 117.4 |
C9—C8—H8 | 119.6 | C33—C34—H34 | 117.4 |
C7—C8—H8 | 119.6 | C36—C35—C28 | 121.1 (7) |
C8—C9—C10 | 118.5 (8) | C36—C35—H35 | 119.4 |
C8—C9—H9 | 120.7 | C28—C35—H35 | 119.4 |
C10—C9—H9 | 120.7 | C35—C36—C31 | 121.1 (7) |
N2—C10—C9 | 122.3 (9) | C35—C36—H36 | 119.5 |
N2—C10—H10 | 118.8 | C31—C36—H36 | 119.5 |