Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805023883/er6015sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805023883/er6015Isup2.hkl |
CCDC reference: 283907
Data collection: SMART-NT (Bruker, 2001); cell refinement: SAINT-Plus-NT (Bruker, 2001); data reduction: SAINT-Plus-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.
[Co(C12H8N3)2](I3)2 | F(000) = 2508 |
Mr = 1360.94 | Dx = 2.274 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 8858 reflections |
a = 10.4187 (5) Å | θ = 2.4–26.4° |
b = 29.5648 (13) Å | µ = 5.13 mm−1 |
c = 12.9299 (6) Å | T = 150 K |
β = 93.395 (1)° | Block, orange–brown |
V = 3975.8 (3) Å3 | 0.18 × 0.16 × 0.12 mm |
Z = 4 |
Bruker SMART APEX CCD diffractometer | 8145 independent reflections |
Radiation source: fine-focus sealed tube | 7152 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
ω scans | θmax = 26.4°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −13→12 |
Tmin = 0.434, Tmax = 0.541 | k = −36→37 |
42790 measured reflections | l = −16→15 |
Refinement on F2 | Primary atom site location: heavy-atom method |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.087 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0368P)2 + 12.0369P] where P = (Fo2 + 2Fc2)/3 |
8145 reflections | (Δ/σ)max = 0.001 |
445 parameters | Δρmax = 2.11 e Å−3 |
0 restraints | Δρmin = −1.07 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 | ||
I1 | 0.5000 | 0.0000 | 0.5000 | 0.03241 (12) | |
I2 | 0.60337 (3) | 0.066011 (14) | 0.35642 (3) | 0.04186 (11) | |
I3 | 0.5000 | 0.0000 | 0.0000 | 0.02921 (11) | |
I4 | 0.46163 (4) | 0.097640 (13) | 0.01318 (3) | 0.03863 (10) | |
I5 | 0.63081 (4) | 0.236240 (14) | 0.50756 (4) | 0.04850 (12) | |
I6 | 0.73946 (4) | 0.306377 (12) | 0.37887 (3) | 0.03377 (10) | |
I7 | 0.84558 (4) | 0.380029 (15) | 0.26496 (3) | 0.04668 (12) | |
Co1 | 0.13636 (6) | 0.13695 (2) | 0.41357 (5) | 0.02067 (14) | |
C1 | 0.2574 (5) | 0.05843 (16) | 0.2932 (4) | 0.0265 (11) | |
H1 | 0.3202 | 0.0569 | 0.3495 | 0.032* | |
C2 | 0.2711 (5) | 0.03031 (18) | 0.2081 (4) | 0.0301 (12) | |
H2 | 0.3419 | 0.0101 | 0.2067 | 0.036* | |
C3 | 0.1814 (5) | 0.03210 (18) | 0.1263 (4) | 0.0295 (11) | |
H3 | 0.1910 | 0.0137 | 0.0670 | 0.035* | |
C4 | 0.0764 (5) | 0.06087 (17) | 0.1303 (4) | 0.0280 (11) | |
C5 | −0.0260 (6) | 0.06471 (18) | 0.0509 (4) | 0.0331 (12) | |
H5 | −0.0211 | 0.0473 | −0.0105 | 0.040* | |
C6 | −0.1281 (5) | 0.09193 (19) | 0.0604 (4) | 0.0330 (12) | |
H6 | −0.1948 | 0.0925 | 0.0070 | 0.040* | |
C7 | −0.1379 (5) | 0.12037 (16) | 0.1506 (4) | 0.0259 (11) | |
C8 | −0.2384 (5) | 0.15063 (19) | 0.1641 (4) | 0.0321 (12) | |
H8 | −0.3081 | 0.1526 | 0.1135 | 0.038* | |
C9 | −0.2364 (5) | 0.17722 (18) | 0.2499 (4) | 0.0321 (12) | |
H9 | −0.3049 | 0.1976 | 0.2602 | 0.039* | |
C10 | −0.1314 (5) | 0.17415 (18) | 0.3232 (4) | 0.0297 (11) | |
H10 | −0.1304 | 0.1932 | 0.3824 | 0.036* | |
C11 | −0.0367 (5) | 0.11900 (16) | 0.2283 (4) | 0.0224 (10) | |
C12 | 0.0688 (5) | 0.08831 (16) | 0.2189 (4) | 0.0224 (10) | |
C13 | 0.3192 (6) | 0.1791 (2) | 0.2528 (4) | 0.0374 (13) | |
H13 | 0.3318 | 0.1492 | 0.2288 | 0.045* | |
C14 | 0.3799 (6) | 0.2152 (2) | 0.2041 (5) | 0.0471 (16) | |
H14 | 0.4320 | 0.2096 | 0.1476 | 0.057* | |
C15 | 0.3639 (7) | 0.2577 (2) | 0.2379 (6) | 0.0545 (19) | |
H15 | 0.4058 | 0.2821 | 0.2060 | 0.065* | |
C16 | 0.2855 (6) | 0.26609 (19) | 0.3204 (5) | 0.0437 (15) | |
C17 | 0.2613 (8) | 0.3100 (2) | 0.3621 (7) | 0.065 (2) | |
H17 | 0.3002 | 0.3357 | 0.3328 | 0.078* | |
C18 | 0.1858 (8) | 0.3159 (2) | 0.4407 (8) | 0.069 (2) | |
H18 | 0.1692 | 0.3457 | 0.4639 | 0.083* | |
C19 | 0.1289 (6) | 0.2784 (2) | 0.4911 (6) | 0.0469 (17) | |
C20 | 0.0534 (7) | 0.2817 (2) | 0.5756 (6) | 0.060 (2) | |
H20 | 0.0361 | 0.3106 | 0.6034 | 0.072* | |
C21 | 0.0035 (6) | 0.2440 (3) | 0.6194 (6) | 0.0537 (19) | |
H21 | −0.0477 | 0.2466 | 0.6776 | 0.064* | |
C22 | 0.0289 (5) | 0.2018 (2) | 0.5775 (5) | 0.0381 (13) | |
H22 | −0.0052 | 0.1755 | 0.6082 | 0.046* | |
C23 | 0.1490 (5) | 0.23458 (17) | 0.4531 (4) | 0.0299 (12) | |
C24 | 0.2276 (5) | 0.22863 (18) | 0.3661 (4) | 0.0320 (12) | |
C25 | 0.4092 (5) | 0.13782 (18) | 0.5317 (4) | 0.0285 (11) | |
H25 | 0.4356 | 0.1575 | 0.4789 | 0.034* | |
C26 | 0.4966 (5) | 0.12777 (19) | 0.6146 (5) | 0.0365 (13) | |
H26 | 0.5803 | 0.1407 | 0.6173 | 0.044* | |
C27 | 0.4624 (5) | 0.09954 (19) | 0.6917 (4) | 0.0333 (12) | |
H27 | 0.5207 | 0.0930 | 0.7490 | 0.040* | |
C28 | 0.3390 (5) | 0.08039 (17) | 0.6844 (4) | 0.0291 (11) | |
C29 | 0.2947 (6) | 0.04861 (19) | 0.7579 (4) | 0.0365 (13) | |
H29 | 0.3491 | 0.0410 | 0.8169 | 0.044* | |
C30 | 0.1769 (6) | 0.02900 (19) | 0.7454 (4) | 0.0363 (13) | |
H30 | 0.1517 | 0.0070 | 0.7939 | 0.044* | |
C31 | 0.0903 (5) | 0.04115 (16) | 0.6598 (4) | 0.0259 (11) | |
C32 | −0.0335 (5) | 0.02306 (17) | 0.6431 (4) | 0.0305 (12) | |
H32 | −0.0631 | 0.0009 | 0.6892 | 0.037* | |
C33 | −0.1115 (5) | 0.03701 (18) | 0.5613 (4) | 0.0320 (12) | |
H33 | −0.1949 | 0.0244 | 0.5493 | 0.038* | |
C34 | −0.0669 (5) | 0.07035 (17) | 0.4951 (4) | 0.0266 (11) | |
H34 | −0.1219 | 0.0803 | 0.4384 | 0.032* | |
C35 | 0.1281 (5) | 0.07360 (16) | 0.5896 (4) | 0.0226 (10) | |
C36 | 0.2555 (4) | 0.09242 (15) | 0.5997 (4) | 0.0200 (10) | |
N1 | 0.1605 (4) | 0.08727 (13) | 0.2991 (3) | 0.0213 (8) | |
N2 | −0.0341 (4) | 0.14611 (13) | 0.3136 (3) | 0.0225 (9) | |
N3 | 0.2443 (4) | 0.18585 (14) | 0.3315 (3) | 0.0268 (9) | |
N4 | 0.0994 (4) | 0.19712 (14) | 0.4957 (3) | 0.0278 (10) | |
N5 | 0.2903 (4) | 0.12105 (13) | 0.5234 (3) | 0.0227 (9) | |
N6 | 0.0499 (4) | 0.08849 (13) | 0.5087 (3) | 0.0224 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
I1 | 0.0220 (2) | 0.0368 (3) | 0.0379 (3) | 0.00325 (19) | −0.0027 (2) | 0.0001 (2) |
I2 | 0.02445 (19) | 0.0527 (2) | 0.0482 (2) | −0.00255 (16) | −0.00005 (16) | 0.01051 (19) |
I3 | 0.0269 (2) | 0.0388 (3) | 0.0218 (2) | 0.0070 (2) | 0.00054 (18) | 0.00394 (19) |
I4 | 0.0423 (2) | 0.0338 (2) | 0.0394 (2) | −0.00110 (16) | −0.00053 (17) | 0.00083 (16) |
I5 | 0.0554 (3) | 0.0382 (2) | 0.0544 (3) | −0.01558 (19) | 0.0245 (2) | −0.00647 (18) |
I6 | 0.0340 (2) | 0.03485 (19) | 0.0330 (2) | −0.00418 (15) | 0.00724 (15) | −0.00591 (15) |
I7 | 0.0548 (3) | 0.0514 (2) | 0.0347 (2) | −0.0111 (2) | 0.01046 (18) | 0.00514 (18) |
Co1 | 0.0219 (3) | 0.0207 (3) | 0.0194 (3) | −0.0023 (3) | 0.0006 (3) | 0.0007 (3) |
C1 | 0.023 (3) | 0.023 (2) | 0.033 (3) | 0.000 (2) | 0.003 (2) | 0.002 (2) |
C2 | 0.023 (3) | 0.031 (3) | 0.037 (3) | 0.001 (2) | 0.010 (2) | −0.005 (2) |
C3 | 0.029 (3) | 0.034 (3) | 0.026 (3) | −0.004 (2) | 0.011 (2) | −0.007 (2) |
C4 | 0.032 (3) | 0.026 (3) | 0.026 (3) | −0.009 (2) | 0.002 (2) | 0.001 (2) |
C5 | 0.043 (3) | 0.032 (3) | 0.023 (3) | −0.007 (2) | −0.002 (2) | −0.004 (2) |
C6 | 0.034 (3) | 0.040 (3) | 0.024 (3) | −0.006 (2) | −0.009 (2) | 0.004 (2) |
C7 | 0.029 (3) | 0.023 (2) | 0.025 (3) | −0.001 (2) | −0.002 (2) | 0.003 (2) |
C8 | 0.027 (3) | 0.040 (3) | 0.029 (3) | 0.002 (2) | −0.008 (2) | 0.007 (2) |
C9 | 0.030 (3) | 0.029 (3) | 0.037 (3) | 0.008 (2) | 0.002 (2) | 0.001 (2) |
C10 | 0.026 (3) | 0.031 (3) | 0.033 (3) | 0.004 (2) | 0.005 (2) | 0.000 (2) |
C11 | 0.025 (3) | 0.020 (2) | 0.022 (2) | −0.0039 (19) | 0.0029 (19) | 0.0057 (19) |
C12 | 0.026 (3) | 0.022 (2) | 0.019 (2) | −0.0072 (19) | 0.0034 (19) | 0.0037 (19) |
C13 | 0.040 (3) | 0.041 (3) | 0.031 (3) | −0.014 (3) | 0.006 (3) | 0.004 (2) |
C14 | 0.046 (4) | 0.057 (4) | 0.039 (4) | −0.017 (3) | 0.010 (3) | 0.005 (3) |
C15 | 0.056 (4) | 0.054 (4) | 0.054 (4) | −0.029 (3) | −0.001 (3) | 0.020 (3) |
C16 | 0.048 (4) | 0.029 (3) | 0.052 (4) | −0.012 (3) | −0.009 (3) | 0.005 (3) |
C17 | 0.075 (6) | 0.029 (3) | 0.090 (6) | −0.020 (3) | −0.006 (5) | 0.009 (4) |
C18 | 0.079 (6) | 0.020 (3) | 0.107 (7) | −0.004 (3) | −0.013 (5) | −0.013 (4) |
C19 | 0.045 (4) | 0.031 (3) | 0.063 (4) | 0.005 (3) | −0.017 (3) | −0.018 (3) |
C20 | 0.054 (4) | 0.046 (4) | 0.079 (5) | 0.009 (3) | −0.004 (4) | −0.035 (4) |
C21 | 0.042 (4) | 0.067 (5) | 0.053 (4) | 0.016 (3) | 0.008 (3) | −0.032 (4) |
C22 | 0.030 (3) | 0.048 (3) | 0.036 (3) | −0.001 (3) | 0.003 (2) | −0.009 (3) |
C23 | 0.029 (3) | 0.027 (3) | 0.032 (3) | 0.004 (2) | −0.010 (2) | −0.004 (2) |
C24 | 0.028 (3) | 0.030 (3) | 0.036 (3) | −0.005 (2) | −0.006 (2) | 0.004 (2) |
C25 | 0.023 (3) | 0.032 (3) | 0.030 (3) | −0.006 (2) | −0.001 (2) | 0.002 (2) |
C26 | 0.028 (3) | 0.037 (3) | 0.043 (3) | −0.001 (2) | −0.005 (2) | −0.004 (3) |
C27 | 0.031 (3) | 0.039 (3) | 0.029 (3) | 0.004 (2) | −0.012 (2) | −0.006 (2) |
C28 | 0.032 (3) | 0.025 (3) | 0.030 (3) | −0.001 (2) | −0.005 (2) | −0.003 (2) |
C29 | 0.045 (3) | 0.038 (3) | 0.026 (3) | 0.004 (3) | −0.007 (2) | 0.006 (2) |
C30 | 0.046 (3) | 0.030 (3) | 0.032 (3) | −0.001 (2) | 0.001 (3) | 0.013 (2) |
C31 | 0.033 (3) | 0.024 (2) | 0.022 (3) | 0.006 (2) | 0.007 (2) | 0.002 (2) |
C32 | 0.035 (3) | 0.026 (3) | 0.032 (3) | −0.005 (2) | 0.010 (2) | 0.004 (2) |
C33 | 0.028 (3) | 0.033 (3) | 0.035 (3) | −0.007 (2) | 0.005 (2) | 0.001 (2) |
C34 | 0.023 (3) | 0.032 (3) | 0.025 (3) | −0.003 (2) | −0.001 (2) | 0.001 (2) |
C35 | 0.028 (3) | 0.020 (2) | 0.019 (2) | 0.0035 (19) | 0.000 (2) | −0.0048 (19) |
C36 | 0.022 (2) | 0.018 (2) | 0.020 (2) | 0.0003 (18) | 0.0020 (19) | −0.0032 (18) |
N1 | 0.022 (2) | 0.021 (2) | 0.021 (2) | −0.0040 (16) | −0.0010 (16) | 0.0048 (16) |
N2 | 0.024 (2) | 0.021 (2) | 0.022 (2) | −0.0003 (16) | 0.0002 (17) | 0.0025 (16) |
N3 | 0.028 (2) | 0.028 (2) | 0.024 (2) | −0.0050 (18) | −0.0004 (18) | 0.0037 (17) |
N4 | 0.026 (2) | 0.029 (2) | 0.029 (2) | 0.0014 (18) | −0.0022 (18) | −0.0067 (18) |
N5 | 0.024 (2) | 0.021 (2) | 0.022 (2) | −0.0007 (16) | −0.0006 (17) | −0.0012 (16) |
N6 | 0.021 (2) | 0.022 (2) | 0.024 (2) | −0.0042 (16) | 0.0038 (16) | 0.0016 (16) |
I1—I2i | 2.9414 (4) | C15—H15 | 0.9500 |
I1—I2 | 2.9414 (4) | C16—C24 | 1.408 (8) |
I3—I4 | 2.9206 (4) | C16—C17 | 1.435 (10) |
I3—I4ii | 2.9206 (4) | C17—C18 | 1.333 (12) |
I5—I6 | 2.9280 (5) | C17—H17 | 0.9500 |
I6—I7 | 2.8855 (5) | C18—C19 | 1.433 (11) |
Co1—N1 | 2.111 (4) | C18—H18 | 0.9500 |
Co1—N4 | 2.118 (4) | C19—C20 | 1.386 (10) |
Co1—N6 | 2.123 (4) | C19—C23 | 1.405 (8) |
Co1—N5 | 2.131 (4) | C20—C21 | 1.366 (11) |
Co1—N3 | 2.150 (4) | C20—H20 | 0.9500 |
Co1—N2 | 2.151 (4) | C21—C22 | 1.394 (8) |
C1—N1 | 1.327 (6) | C21—H21 | 0.9500 |
C1—C2 | 1.394 (7) | C22—N4 | 1.330 (7) |
C1—H1 | 0.9500 | C22—H22 | 0.9500 |
C2—C3 | 1.370 (8) | C23—N4 | 1.353 (7) |
C2—H2 | 0.9500 | C23—C24 | 1.441 (8) |
C3—C4 | 1.390 (7) | C24—N3 | 1.356 (7) |
C3—H3 | 0.9500 | C25—N5 | 1.332 (6) |
C4—C12 | 1.410 (7) | C25—C26 | 1.397 (7) |
C4—C5 | 1.440 (8) | C25—H25 | 0.9500 |
C5—C6 | 1.346 (8) | C26—C27 | 1.363 (8) |
C5—H5 | 0.9500 | C26—H26 | 0.9500 |
C6—C7 | 1.446 (7) | C27—C28 | 1.403 (7) |
C6—H6 | 0.9500 | C27—H27 | 0.9500 |
C7—C8 | 1.396 (7) | C28—C36 | 1.404 (7) |
C7—C11 | 1.414 (7) | C28—C29 | 1.432 (8) |
C8—C9 | 1.358 (8) | C29—C30 | 1.358 (8) |
C8—H8 | 0.9500 | C29—H29 | 0.9500 |
C9—C10 | 1.407 (8) | C30—C31 | 1.432 (7) |
C9—H9 | 0.9500 | C30—H30 | 0.9500 |
C10—N2 | 1.321 (6) | C31—C35 | 1.393 (7) |
C10—H10 | 0.9500 | C31—C32 | 1.401 (7) |
C11—N2 | 1.362 (6) | C32—C33 | 1.359 (8) |
C11—C12 | 1.436 (7) | C32—H32 | 0.9500 |
C12—N1 | 1.368 (6) | C33—C34 | 1.404 (7) |
C13—N3 | 1.334 (7) | C33—H33 | 0.9500 |
C13—C14 | 1.408 (8) | C34—N6 | 1.331 (6) |
C13—H13 | 0.9500 | C34—H34 | 0.9500 |
C14—C15 | 1.343 (10) | C35—N6 | 1.362 (6) |
C14—H14 | 0.9500 | C35—C36 | 1.437 (7) |
C15—C16 | 1.403 (10) | C36—N5 | 1.366 (6) |
I2i—I1—I2 | 180.0 | C20—C19—C23 | 116.4 (6) |
I4—I3—I4ii | 180.0 | C20—C19—C18 | 124.9 (6) |
I7—I6—I5 | 175.733 (18) | C23—C19—C18 | 118.7 (7) |
N1—Co1—N4 | 165.56 (16) | C21—C20—C19 | 121.1 (6) |
N1—Co1—N6 | 90.52 (15) | C21—C20—H20 | 119.4 |
N4—Co1—N6 | 100.39 (16) | C19—C20—H20 | 119.4 |
N1—Co1—N5 | 101.39 (15) | C20—C21—C22 | 118.9 (6) |
N4—Co1—N5 | 90.19 (16) | C20—C21—H21 | 120.5 |
N6—Co1—N5 | 78.09 (15) | C22—C21—H21 | 120.5 |
N1—Co1—N3 | 91.96 (16) | N4—C22—C21 | 121.9 (6) |
N4—Co1—N3 | 78.38 (17) | N4—C22—H22 | 119.1 |
N6—Co1—N3 | 172.73 (16) | C21—C22—H22 | 119.1 |
N5—Co1—N3 | 94.72 (16) | N4—C23—C19 | 122.9 (6) |
N1—Co1—N2 | 78.16 (15) | N4—C23—C24 | 117.8 (5) |
N4—Co1—N2 | 91.56 (16) | C19—C23—C24 | 119.3 (5) |
N6—Co1—N2 | 93.97 (15) | N3—C24—C16 | 121.9 (5) |
N5—Co1—N2 | 172.05 (15) | N3—C24—C23 | 117.5 (5) |
N3—Co1—N2 | 93.23 (15) | C16—C24—C23 | 120.6 (5) |
N1—C1—C2 | 122.8 (5) | N5—C25—C26 | 122.9 (5) |
N1—C1—H1 | 118.6 | N5—C25—H25 | 118.5 |
C2—C1—H1 | 118.6 | C26—C25—H25 | 118.5 |
C3—C2—C1 | 119.3 (5) | C27—C26—C25 | 120.2 (5) |
C3—C2—H2 | 120.3 | C27—C26—H26 | 119.9 |
C1—C2—H2 | 120.3 | C25—C26—H26 | 119.9 |
C2—C3—C4 | 119.8 (5) | C26—C27—C28 | 118.5 (5) |
C2—C3—H3 | 120.1 | C26—C27—H27 | 120.8 |
C4—C3—H3 | 120.1 | C28—C27—H27 | 120.8 |
C3—C4—C12 | 117.7 (5) | C27—C28—C36 | 118.3 (5) |
C3—C4—C5 | 125.0 (5) | C27—C28—C29 | 123.4 (5) |
C12—C4—C5 | 117.3 (5) | C36—C28—C29 | 118.3 (5) |
C6—C5—C4 | 122.6 (5) | C30—C29—C28 | 121.7 (5) |
C6—C5—H5 | 118.7 | C30—C29—H29 | 119.1 |
C4—C5—H5 | 118.7 | C28—C29—H29 | 119.1 |
C5—C6—C7 | 121.0 (5) | C29—C30—C31 | 120.5 (5) |
C5—C6—H6 | 119.5 | C29—C30—H30 | 119.7 |
C7—C6—H6 | 119.5 | C31—C30—H30 | 119.7 |
C8—C7—C11 | 117.5 (5) | C35—C31—C32 | 117.1 (5) |
C8—C7—C6 | 124.3 (5) | C35—C31—C30 | 119.1 (5) |
C11—C7—C6 | 118.2 (5) | C32—C31—C30 | 123.7 (5) |
C9—C8—C7 | 119.9 (5) | C33—C32—C31 | 120.4 (5) |
C9—C8—H8 | 120.1 | C33—C32—H32 | 119.8 |
C7—C8—H8 | 120.1 | C31—C32—H32 | 119.8 |
C8—C9—C10 | 119.1 (5) | C32—C33—C34 | 118.9 (5) |
C8—C9—H9 | 120.4 | C32—C33—H33 | 120.5 |
C10—C9—H9 | 120.4 | C34—C33—H33 | 120.5 |
N2—C10—C9 | 123.2 (5) | N6—C34—C33 | 122.4 (5) |
N2—C10—H10 | 118.4 | N6—C34—H34 | 118.8 |
C9—C10—H10 | 118.4 | C33—C34—H34 | 118.8 |
N2—C11—C7 | 122.5 (4) | N6—C35—C31 | 122.9 (5) |
N2—C11—C12 | 117.5 (4) | N6—C35—C36 | 116.9 (4) |
C7—C11—C12 | 120.0 (4) | C31—C35—C36 | 120.2 (4) |
N1—C12—C4 | 122.2 (5) | N5—C36—C28 | 122.8 (4) |
N1—C12—C11 | 117.0 (4) | N5—C36—C35 | 117.3 (4) |
C4—C12—C11 | 120.8 (5) | C28—C36—C35 | 119.9 (4) |
N3—C13—C14 | 121.8 (6) | C1—N1—C12 | 118.1 (4) |
N3—C13—H13 | 119.1 | C1—N1—Co1 | 127.6 (3) |
C14—C13—H13 | 119.1 | C12—N1—Co1 | 114.1 (3) |
C15—C14—C13 | 119.7 (6) | C10—N2—C11 | 117.8 (4) |
C15—C14—H14 | 120.2 | C10—N2—Co1 | 129.3 (4) |
C13—C14—H14 | 120.2 | C11—N2—Co1 | 112.8 (3) |
C14—C15—C16 | 120.2 (6) | C13—N3—C24 | 118.9 (5) |
C14—C15—H15 | 119.9 | C13—N3—Co1 | 128.6 (4) |
C16—C15—H15 | 119.9 | C24—N3—Co1 | 112.5 (3) |
C15—C16—C24 | 117.6 (6) | C22—N4—C23 | 118.8 (5) |
C15—C16—C17 | 124.7 (6) | C22—N4—Co1 | 127.6 (4) |
C24—C16—C17 | 117.7 (7) | C23—N4—Co1 | 113.5 (3) |
C18—C17—C16 | 121.9 (7) | C25—N5—C36 | 117.3 (4) |
C18—C17—H17 | 119.0 | C25—N5—Co1 | 129.1 (3) |
C16—C17—H17 | 119.0 | C36—N5—Co1 | 113.4 (3) |
C17—C18—C19 | 121.7 (6) | C34—N6—C35 | 118.2 (4) |
C17—C18—H18 | 119.1 | C34—N6—Co1 | 127.7 (3) |
C19—C18—H18 | 119.1 | C35—N6—Co1 | 114.1 (3) |
N1—C1—C2—C3 | 0.0 (8) | N4—Co1—N1—C12 | −39.9 (8) |
C1—C2—C3—C4 | −1.8 (8) | N6—Co1—N1—C12 | 99.4 (3) |
C2—C3—C4—C12 | 1.8 (7) | N5—Co1—N1—C12 | 177.3 (3) |
C2—C3—C4—C5 | −178.0 (5) | N3—Co1—N1—C12 | −87.5 (3) |
C3—C4—C5—C6 | 177.5 (5) | N2—Co1—N1—C12 | 5.4 (3) |
C12—C4—C5—C6 | −2.3 (8) | C9—C10—N2—C11 | 0.0 (7) |
C4—C5—C6—C7 | 2.3 (8) | C9—C10—N2—Co1 | 178.5 (4) |
C5—C6—C7—C8 | 177.6 (5) | C7—C11—N2—C10 | 0.7 (7) |
C5—C6—C7—C11 | 0.4 (8) | C12—C11—N2—C10 | −179.5 (4) |
C11—C7—C8—C9 | −0.2 (8) | C7—C11—N2—Co1 | −178.1 (4) |
C6—C7—C8—C9 | −177.4 (5) | C12—C11—N2—Co1 | 1.8 (5) |
C7—C8—C9—C10 | 0.8 (8) | N1—Co1—N2—C10 | 177.6 (4) |
C8—C9—C10—N2 | −0.8 (8) | N4—Co1—N2—C10 | −12.7 (4) |
C8—C7—C11—N2 | −0.7 (7) | N6—Co1—N2—C10 | 87.9 (4) |
C6—C7—C11—N2 | 176.7 (4) | N3—Co1—N2—C10 | −91.1 (4) |
C8—C7—C11—C12 | 179.5 (4) | N1—Co1—N2—C11 | −3.8 (3) |
C6—C7—C11—C12 | −3.1 (7) | N4—Co1—N2—C11 | 166.0 (3) |
C3—C4—C12—N1 | 0.0 (7) | N6—Co1—N2—C11 | −93.5 (3) |
C5—C4—C12—N1 | 179.8 (4) | N3—Co1—N2—C11 | 87.5 (3) |
C3—C4—C12—C11 | 179.7 (4) | C14—C13—N3—C24 | −0.7 (8) |
C5—C4—C12—C11 | −0.5 (7) | C14—C13—N3—Co1 | 177.4 (4) |
N2—C11—C12—N1 | 3.0 (6) | C16—C24—N3—C13 | 0.9 (8) |
C7—C11—C12—N1 | −177.2 (4) | C23—C24—N3—C13 | −178.3 (5) |
N2—C11—C12—C4 | −176.7 (4) | C16—C24—N3—Co1 | −177.5 (4) |
C7—C11—C12—C4 | 3.1 (7) | C23—C24—N3—Co1 | 3.3 (6) |
C14—C15—C16—C17 | −179.6 (7) | N1—Co1—N3—C13 | −13.5 (5) |
C15—C16—C17—C18 | −180.0 (8) | N4—Co1—N3—C13 | 177.3 (5) |
C16—C17—C18—C19 | 2.8 (13) | N5—Co1—N3—C13 | 88.1 (5) |
C17—C18—C19—C20 | 177.5 (8) | N2—Co1—N3—C13 | −91.8 (5) |
C18—C19—C20—C21 | −179.6 (7) | N1—Co1—N3—C24 | 164.6 (4) |
C20—C19—C23—N4 | −0.6 (9) | N4—Co1—N3—C24 | −4.6 (3) |
C18—C19—C23—N4 | 179.9 (6) | N5—Co1—N3—C24 | −93.8 (4) |
C20—C19—C23—C24 | −179.4 (6) | N2—Co1—N3—C24 | 86.4 (4) |
C18—C19—C23—C24 | 1.1 (9) | C21—C22—N4—C23 | 0.8 (8) |
C15—C16—C24—N3 | −1.1 (9) | C21—C22—N4—Co1 | −174.7 (4) |
C17—C16—C24—N3 | 179.6 (6) | C19—C23—N4—C22 | −0.3 (8) |
C15—C16—C24—C23 | 178.1 (6) | C24—C23—N4—C22 | 178.6 (5) |
C17—C16—C24—C23 | −1.2 (9) | C19—C23—N4—Co1 | 175.9 (4) |
N4—C23—C24—N3 | 1.3 (7) | C24—C23—N4—Co1 | −5.3 (6) |
C19—C23—C24—N3 | −179.8 (5) | N1—Co1—N4—C22 | 132.2 (6) |
N4—C23—C24—C16 | −177.9 (5) | N6—Co1—N4—C22 | −6.3 (5) |
C19—C23—C24—C16 | 1.0 (8) | N5—Co1—N4—C22 | −84.2 (5) |
N5—C25—C26—C27 | 0.3 (9) | N3—Co1—N4—C22 | −179.0 (5) |
C25—C26—C27—C28 | 1.2 (8) | N2—Co1—N4—C22 | 88.0 (5) |
C26—C27—C28—C36 | −2.0 (8) | N1—Co1—N4—C23 | −43.5 (8) |
C26—C27—C28—C29 | 176.8 (5) | N6—Co1—N4—C23 | 178.0 (3) |
C27—C28—C29—C30 | −176.5 (6) | N5—Co1—N4—C23 | 100.0 (4) |
C36—C28—C29—C30 | 2.3 (8) | N3—Co1—N4—C23 | 5.3 (3) |
C28—C29—C30—C31 | −2.7 (9) | N2—Co1—N4—C23 | −87.7 (4) |
C29—C30—C31—C35 | −0.4 (8) | C26—C25—N5—C36 | −0.8 (7) |
C29—C30—C31—C32 | −178.7 (5) | C26—C25—N5—Co1 | 173.0 (4) |
C35—C31—C32—C33 | 0.1 (8) | C28—C36—N5—C25 | −0.1 (7) |
C30—C31—C32—C33 | 178.4 (5) | C35—C36—N5—C25 | −178.8 (4) |
C31—C32—C33—C34 | −1.1 (8) | C28—C36—N5—Co1 | −174.8 (4) |
C32—C33—C34—N6 | 0.8 (8) | C35—C36—N5—Co1 | 6.5 (5) |
C32—C31—C35—N6 | 1.2 (7) | N1—Co1—N5—C25 | 93.2 (4) |
C30—C31—C35—N6 | −177.2 (5) | N4—Co1—N5—C25 | −78.1 (4) |
C32—C31—C35—C36 | −177.7 (4) | N6—Co1—N5—C25 | −178.7 (5) |
C30—C31—C35—C36 | 3.9 (7) | N3—Co1—N5—C25 | 0.2 (4) |
C27—C28—C36—N5 | 1.5 (7) | N1—Co1—N5—C36 | −92.9 (3) |
C29—C28—C36—N5 | −177.4 (5) | N4—Co1—N5—C36 | 95.8 (3) |
C27—C28—C36—C35 | −179.9 (5) | N6—Co1—N5—C36 | −4.8 (3) |
C29—C28—C36—C35 | 1.3 (7) | N3—Co1—N5—C36 | 174.2 (3) |
N6—C35—C36—N5 | −4.6 (6) | C33—C34—N6—C35 | 0.5 (7) |
C31—C35—C36—N5 | 174.4 (4) | C33—C34—N6—Co1 | 177.2 (4) |
N6—C35—C36—C28 | 176.7 (4) | C31—C35—N6—C34 | −1.6 (7) |
C31—C35—C36—C28 | −4.3 (7) | C36—C35—N6—C34 | 177.4 (4) |
C2—C1—N1—C12 | 1.8 (7) | C31—C35—N6—Co1 | −178.7 (4) |
C2—C1—N1—Co1 | −172.6 (4) | C36—C35—N6—Co1 | 0.3 (5) |
C4—C12—N1—C1 | −1.8 (7) | N1—Co1—N6—C34 | −72.9 (4) |
C11—C12—N1—C1 | 178.5 (4) | N4—Co1—N6—C34 | 97.6 (4) |
C4—C12—N1—Co1 | 173.4 (4) | N5—Co1—N6—C34 | −174.5 (4) |
C11—C12—N1—Co1 | −6.3 (5) | N2—Co1—N6—C34 | 5.2 (4) |
N4—Co1—N1—C1 | 134.7 (6) | N1—Co1—N6—C35 | 103.9 (3) |
N6—Co1—N1—C1 | −86.0 (4) | N4—Co1—N6—C35 | −85.6 (3) |
N5—Co1—N1—C1 | −8.0 (4) | N5—Co1—N6—C35 | 2.4 (3) |
N3—Co1—N1—C1 | 87.2 (4) | N2—Co1—N6—C35 | −177.9 (3) |
N2—Co1—N1—C1 | −179.9 (4) |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1, −y, −z. |