Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805017794/dn6222sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805017794/dn6222Isup2.hkl |
CCDC reference: 277244
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1999); software used to prepare material for publication: SHELXTL/PC.
[Co(NO3)2(C12H11N3S)(C2H3N)] | Z = 4 |
Mr = 453.30 | F(000) = 924 |
Triclinic, P1 | Dx = 1.651 Mg m−3 |
Hall symbol: -P1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.407 (4) Å | Cell parameters from 3897 reflections |
b = 10.776 (4) Å | θ = 2.3–27.0° |
c = 18.174 (7) Å | µ = 1.10 mm−1 |
α = 84.279 (5)° | T = 293 K |
β = 86.952 (5)° | Block, red |
γ = 84.890 (5)° | 0.30 × 0.20 × 0.20 mm |
V = 1824.1 (12) Å3 |
Bruker SMART 1K CCD area-detector diffractometer | 6103 independent reflections |
Radiation source: fine-focus sealed tube | 5806 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
φ and ω scans | θmax = 25.0°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −11→11 |
Tmin = 0.733, Tmax = 0.810 | k = −8→12 |
7293 measured reflections | l = −20→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)] = 0.098 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.208 | H-atom parameters constrained |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0478P)2 + 16.6816P] where P = (Fo2 + 2Fc2)/3 |
6103 reflections | (Δ/σ)max < 0.001 |
511 parameters | Δρmax = 1.20 e Å−3 |
0 restraints | Δρmin = −0.66 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 | ||
Co1 | 0.20351 (11) | 0.26034 (10) | 0.07786 (6) | 0.0264 (3) | |
Co2 | 0.28198 (11) | 0.20198 (10) | 0.56792 (6) | 0.0281 (3) | |
S1 | 0.6232 (2) | 0.13459 (19) | −0.04103 (11) | 0.0302 (5) | |
S2 | −0.1149 (2) | 0.38665 (19) | 0.45468 (11) | 0.0290 (4) | |
N1 | 0.4167 (6) | 0.1902 (6) | 0.0540 (3) | 0.0235 (13) | |
N2 | 0.3453 (7) | 0.2280 (6) | −0.0672 (4) | 0.0288 (15) | |
N3 | 0.2092 (6) | 0.2505 (6) | −0.0372 (4) | 0.0248 (14) | |
N4 | 0.1544 (7) | 0.0447 (7) | 0.1510 (4) | 0.0304 (15) | |
N5 | 0.3198 (8) | 0.4671 (7) | 0.1003 (4) | 0.0391 (18) | |
N6 | −0.0050 (7) | 0.3363 (6) | 0.0992 (4) | 0.0341 (16) | |
N7 | 0.2953 (7) | 0.2589 (6) | 0.4544 (4) | 0.0275 (14) | |
N8 | 0.1630 (7) | 0.2953 (6) | 0.4253 (4) | 0.0274 (14) | |
N9 | 0.0735 (6) | 0.2801 (6) | 0.5473 (3) | 0.0239 (13) | |
N10 | 0.3238 (7) | 0.4015 (7) | 0.6396 (4) | 0.0335 (16) | |
N11 | 0.1659 (8) | −0.0085 (8) | 0.5965 (5) | 0.045 (2) | |
N12 | 0.4888 (7) | 0.1238 (7) | 0.5910 (4) | 0.0386 (17) | |
O1 | 0.1306 (6) | 0.0676 (6) | 0.0827 (3) | 0.0376 (14) | |
O2 | 0.1451 (7) | −0.0563 (6) | 0.1864 (4) | 0.0474 (16) | |
O3 | 0.1950 (6) | 0.1370 (6) | 0.1805 (3) | 0.0391 (14) | |
O4 | 0.2766 (7) | 0.4563 (6) | 0.0390 (4) | 0.0439 (15) | |
O5 | 0.3819 (8) | 0.5564 (7) | 0.1130 (5) | 0.070 (2) | |
O6 | 0.2927 (7) | 0.3798 (5) | 0.1502 (3) | 0.0383 (14) | |
O7 | 0.2185 (7) | 0.0228 (6) | 0.5323 (4) | 0.0513 (17) | |
O8 | 0.1026 (8) | −0.1035 (7) | 0.6076 (6) | 0.081 (3) | |
O9 | 0.1847 (7) | 0.0616 (6) | 0.6451 (4) | 0.0456 (16) | |
O10 | 0.2735 (7) | 0.2983 (6) | 0.6632 (3) | 0.0423 (15) | |
O11 | 0.3293 (8) | 0.4838 (6) | 0.6807 (4) | 0.0504 (17) | |
O12 | 0.3644 (6) | 0.4112 (6) | 0.5737 (3) | 0.0374 (14) | |
C1 | −0.0294 (9) | 0.3042 (9) | −0.0878 (5) | 0.043 (2) | |
H1A | −0.0728 | 0.2295 | −0.0687 | 0.064* | |
H1B | −0.0658 | 0.3333 | −0.1354 | 0.064* | |
H1C | −0.0514 | 0.3675 | −0.0544 | 0.064* | |
C2 | 0.1288 (8) | 0.2763 (7) | −0.0954 (4) | 0.0288 (17) | |
C3 | 0.2108 (9) | 0.2691 (8) | −0.1613 (5) | 0.0346 (19) | |
H3 | 0.1774 | 0.2841 | −0.2089 | 0.041* | |
C4 | 0.3490 (9) | 0.2362 (7) | −0.1433 (4) | 0.0269 (17) | |
C5 | 0.4806 (9) | 0.2162 (8) | −0.1907 (5) | 0.0341 (19) | |
H5A | 0.5185 | 0.1305 | −0.1826 | 0.051* | |
H5B | 0.5501 | 0.2700 | −0.1784 | 0.051* | |
H5C | 0.4585 | 0.2352 | −0.2418 | 0.051* | |
C6 | 0.4508 (8) | 0.1892 (7) | −0.0162 (4) | 0.0263 (16) | |
C7 | 0.6569 (8) | 0.1090 (7) | 0.0528 (5) | 0.0288 (17) | |
C8 | 0.7840 (9) | 0.0622 (8) | 0.0867 (5) | 0.036 (2) | |
H8 | 0.8661 | 0.0402 | 0.0585 | 0.043* | |
C9 | 0.7836 (9) | 0.0501 (8) | 0.1618 (5) | 0.038 (2) | |
H9 | 0.8670 | 0.0189 | 0.1849 | 0.046* | |
C10 | 0.6614 (9) | 0.0831 (8) | 0.2059 (5) | 0.036 (2) | |
H10 | 0.6647 | 0.0739 | 0.2572 | 0.043* | |
C11 | 0.5349 (9) | 0.1298 (7) | 0.1722 (5) | 0.0333 (18) | |
H11 | 0.4528 | 0.1513 | 0.2006 | 0.040* | |
C12 | 0.5347 (8) | 0.1436 (7) | 0.0947 (4) | 0.0272 (17) | |
C13 | −0.1202 (9) | 0.3690 (7) | 0.1153 (4) | 0.0306 (18) | |
C14 | −0.2654 (9) | 0.4114 (8) | 0.1351 (6) | 0.045 (2) | |
H14A | −0.2668 | 0.4592 | 0.1770 | 0.067* | |
H14B | −0.3200 | 0.3405 | 0.1474 | 0.067* | |
H14C | −0.3064 | 0.4629 | 0.0940 | 0.067* | |
C15 | 0.5437 (9) | 0.2336 (9) | 0.4057 (5) | 0.042 (2) | |
H15A | 0.5733 | 0.2794 | 0.4440 | 0.063* | |
H15B | 0.5952 | 0.2570 | 0.3601 | 0.063* | |
H15C | 0.5630 | 0.1455 | 0.4191 | 0.063* | |
C16 | 0.3886 (9) | 0.2627 (7) | 0.3960 (5) | 0.0313 (18) | |
C17 | 0.3169 (9) | 0.3008 (7) | 0.3308 (5) | 0.0329 (18) | |
H17 | 0.3587 | 0.3115 | 0.2833 | 0.039* | |
C18 | 0.1753 (9) | 0.3195 (7) | 0.3495 (4) | 0.0272 (17) | |
C19 | 0.0501 (9) | 0.3599 (9) | 0.3025 (4) | 0.0348 (19) | |
H19A | 0.0823 | 0.3707 | 0.2515 | 0.052* | |
H19B | 0.0048 | 0.4376 | 0.3171 | 0.052* | |
H19C | −0.0170 | 0.2971 | 0.3090 | 0.052* | |
C20 | 0.0504 (7) | 0.3118 (7) | 0.4769 (4) | 0.0244 (16) | |
C21 | −0.1642 (8) | 0.3727 (6) | 0.5488 (4) | 0.0251 (16) | |
C22 | −0.2938 (8) | 0.4109 (7) | 0.5838 (5) | 0.0304 (18) | |
H22 | −0.3696 | 0.4495 | 0.5569 | 0.036* | |
C23 | −0.3052 (9) | 0.3896 (7) | 0.6587 (4) | 0.0312 (18) | |
H23 | −0.3903 | 0.4161 | 0.6830 | 0.037* | |
C24 | −0.1952 (8) | 0.3299 (8) | 0.7008 (4) | 0.0327 (19) | |
H24 | −0.2087 | 0.3158 | 0.7519 | 0.039* | |
C25 | −0.0654 (9) | 0.2912 (7) | 0.6667 (4) | 0.0302 (17) | |
H25 | 0.0094 | 0.2523 | 0.6943 | 0.036* | |
C26 | −0.0506 (8) | 0.3130 (7) | 0.5885 (4) | 0.0259 (17) | |
C27 | 0.5968 (9) | 0.0844 (7) | 0.6093 (5) | 0.0323 (18) | |
C28 | 0.7358 (9) | 0.0355 (8) | 0.6338 (6) | 0.040 (2) | |
H28A | 0.7967 | 0.1026 | 0.6327 | 0.060* | |
H28B | 0.7766 | −0.0251 | 0.6017 | 0.060* | |
H28C | 0.7266 | −0.0037 | 0.6835 | 0.060* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0231 (5) | 0.0302 (6) | 0.0257 (6) | 0.0016 (4) | −0.0006 (4) | −0.0053 (4) |
Co2 | 0.0241 (6) | 0.0328 (6) | 0.0262 (6) | −0.0004 (4) | −0.0050 (4) | 0.0028 (4) |
S1 | 0.0222 (10) | 0.0343 (11) | 0.0329 (11) | 0.0028 (8) | 0.0006 (8) | −0.0036 (8) |
S2 | 0.0233 (10) | 0.0321 (11) | 0.0304 (11) | 0.0025 (8) | −0.0059 (8) | 0.0010 (8) |
N1 | 0.015 (3) | 0.027 (3) | 0.030 (4) | −0.008 (2) | −0.001 (2) | −0.006 (3) |
N2 | 0.027 (3) | 0.031 (4) | 0.029 (4) | −0.005 (3) | −0.008 (3) | −0.003 (3) |
N3 | 0.015 (3) | 0.028 (3) | 0.032 (4) | 0.000 (2) | −0.002 (3) | −0.001 (3) |
N4 | 0.027 (3) | 0.038 (4) | 0.025 (4) | −0.003 (3) | 0.001 (3) | 0.001 (3) |
N5 | 0.036 (4) | 0.029 (4) | 0.050 (5) | 0.002 (3) | 0.000 (4) | 0.000 (3) |
N6 | 0.031 (4) | 0.034 (4) | 0.037 (4) | 0.005 (3) | 0.000 (3) | −0.004 (3) |
N7 | 0.023 (3) | 0.031 (4) | 0.027 (4) | −0.003 (3) | −0.003 (3) | 0.003 (3) |
N8 | 0.023 (3) | 0.028 (4) | 0.030 (4) | 0.003 (3) | −0.001 (3) | 0.000 (3) |
N9 | 0.027 (3) | 0.022 (3) | 0.022 (3) | 0.002 (3) | −0.006 (3) | −0.003 (3) |
N10 | 0.027 (4) | 0.039 (4) | 0.034 (4) | 0.001 (3) | −0.008 (3) | 0.001 (3) |
N11 | 0.032 (4) | 0.049 (5) | 0.049 (5) | 0.018 (4) | −0.005 (4) | −0.005 (4) |
N12 | 0.026 (4) | 0.050 (5) | 0.038 (4) | −0.001 (3) | −0.008 (3) | 0.002 (3) |
O1 | 0.032 (3) | 0.050 (4) | 0.031 (3) | −0.006 (3) | 0.006 (2) | −0.010 (3) |
O2 | 0.051 (4) | 0.037 (4) | 0.051 (4) | −0.002 (3) | 0.003 (3) | 0.009 (3) |
O3 | 0.043 (4) | 0.044 (4) | 0.032 (3) | −0.007 (3) | −0.003 (3) | −0.004 (3) |
O4 | 0.046 (4) | 0.038 (4) | 0.047 (4) | 0.001 (3) | −0.005 (3) | −0.004 (3) |
O5 | 0.053 (5) | 0.042 (4) | 0.125 (7) | −0.022 (4) | −0.007 (4) | −0.036 (4) |
O6 | 0.058 (4) | 0.034 (3) | 0.023 (3) | −0.003 (3) | −0.007 (3) | −0.007 (3) |
O7 | 0.058 (4) | 0.040 (4) | 0.054 (4) | 0.000 (3) | −0.001 (3) | 0.003 (3) |
O8 | 0.057 (5) | 0.032 (4) | 0.151 (8) | −0.024 (4) | 0.000 (5) | 0.015 (4) |
O9 | 0.048 (4) | 0.045 (4) | 0.042 (4) | −0.003 (3) | −0.002 (3) | 0.009 (3) |
O10 | 0.046 (4) | 0.043 (4) | 0.039 (4) | −0.012 (3) | −0.008 (3) | 0.002 (3) |
O11 | 0.063 (5) | 0.052 (4) | 0.038 (4) | 0.002 (3) | −0.011 (3) | −0.013 (3) |
O12 | 0.025 (3) | 0.060 (4) | 0.027 (3) | 0.002 (3) | −0.004 (2) | −0.010 (3) |
C1 | 0.036 (5) | 0.058 (6) | 0.037 (5) | −0.001 (4) | −0.013 (4) | −0.019 (4) |
C2 | 0.027 (4) | 0.031 (4) | 0.029 (4) | −0.008 (3) | −0.002 (3) | −0.002 (3) |
C3 | 0.035 (5) | 0.036 (5) | 0.032 (5) | −0.002 (4) | −0.004 (4) | −0.002 (4) |
C4 | 0.038 (4) | 0.021 (4) | 0.021 (4) | −0.002 (3) | 0.001 (3) | −0.005 (3) |
C5 | 0.033 (4) | 0.038 (5) | 0.030 (5) | −0.001 (4) | −0.002 (3) | 0.001 (4) |
C6 | 0.025 (4) | 0.026 (4) | 0.027 (4) | −0.003 (3) | 0.002 (3) | −0.003 (3) |
C7 | 0.023 (4) | 0.020 (4) | 0.044 (5) | −0.004 (3) | −0.003 (3) | −0.002 (3) |
C8 | 0.034 (5) | 0.031 (5) | 0.044 (5) | −0.007 (4) | −0.008 (4) | −0.004 (4) |
C9 | 0.028 (4) | 0.034 (5) | 0.053 (6) | 0.001 (4) | −0.017 (4) | 0.001 (4) |
C10 | 0.032 (4) | 0.040 (5) | 0.036 (5) | −0.004 (4) | −0.018 (4) | −0.002 (4) |
C11 | 0.033 (4) | 0.030 (4) | 0.037 (5) | 0.000 (3) | −0.003 (4) | −0.002 (4) |
C12 | 0.028 (4) | 0.025 (4) | 0.030 (4) | −0.005 (3) | −0.006 (3) | −0.007 (3) |
C13 | 0.034 (5) | 0.027 (4) | 0.029 (4) | 0.001 (3) | 0.002 (3) | 0.000 (3) |
C14 | 0.033 (5) | 0.032 (5) | 0.067 (7) | 0.005 (4) | 0.003 (4) | −0.006 (4) |
C15 | 0.040 (5) | 0.040 (5) | 0.047 (6) | −0.005 (4) | 0.003 (4) | −0.010 (4) |
C16 | 0.039 (5) | 0.021 (4) | 0.034 (5) | 0.000 (3) | 0.001 (4) | −0.007 (3) |
C17 | 0.042 (5) | 0.031 (4) | 0.025 (4) | −0.001 (4) | 0.006 (4) | −0.003 (3) |
C18 | 0.038 (4) | 0.029 (4) | 0.015 (4) | −0.003 (3) | −0.003 (3) | −0.003 (3) |
C19 | 0.031 (4) | 0.051 (5) | 0.022 (4) | −0.001 (4) | −0.003 (3) | 0.000 (4) |
C20 | 0.018 (4) | 0.019 (4) | 0.036 (5) | −0.002 (3) | 0.001 (3) | −0.001 (3) |
C21 | 0.025 (4) | 0.016 (4) | 0.034 (4) | −0.004 (3) | −0.003 (3) | 0.004 (3) |
C22 | 0.029 (4) | 0.024 (4) | 0.037 (5) | −0.001 (3) | −0.005 (3) | 0.001 (3) |
C23 | 0.030 (4) | 0.031 (4) | 0.031 (4) | −0.003 (3) | 0.009 (3) | 0.002 (3) |
C24 | 0.028 (4) | 0.048 (5) | 0.021 (4) | −0.009 (4) | 0.010 (3) | 0.001 (4) |
C25 | 0.030 (4) | 0.029 (4) | 0.032 (4) | −0.006 (3) | −0.001 (3) | −0.005 (3) |
C26 | 0.018 (4) | 0.024 (4) | 0.035 (4) | −0.007 (3) | −0.002 (3) | 0.007 (3) |
C27 | 0.040 (5) | 0.019 (4) | 0.040 (5) | −0.005 (3) | −0.005 (4) | −0.007 (3) |
C28 | 0.032 (5) | 0.030 (5) | 0.059 (6) | 0.003 (4) | −0.011 (4) | −0.010 (4) |
Co1—N6 | 2.090 (7) | C2—C3 | 1.396 (11) |
Co1—N3 | 2.101 (7) | C3—C4 | 1.364 (11) |
Co1—N1 | 2.118 (6) | C3—H3 | 0.9300 |
Co1—O6 | 2.177 (6) | C4—C5 | 1.482 (11) |
Co1—O3 | 2.183 (6) | C5—H5A | 0.9600 |
Co1—O1 | 2.236 (6) | C5—H5B | 0.9600 |
Co1—O4 | 2.311 (6) | C5—H5C | 0.9600 |
Co2—N7 | 2.094 (6) | C7—C12 | 1.389 (11) |
Co2—N12 | 2.097 (7) | C7—C8 | 1.405 (11) |
Co2—O10 | 2.100 (6) | C8—C9 | 1.358 (13) |
Co2—N9 | 2.101 (6) | C8—H8 | 0.9300 |
Co2—O9 | 2.187 (6) | C9—C10 | 1.405 (13) |
Co2—O7 | 2.236 (7) | C9—H9 | 0.9300 |
S1—C6 | 1.728 (8) | C10—C11 | 1.398 (11) |
S1—C7 | 1.741 (9) | C10—H10 | 0.9300 |
S2—C20 | 1.735 (7) | C11—C12 | 1.401 (11) |
S2—C21 | 1.743 (8) | C11—H11 | 0.9300 |
N1—C6 | 1.299 (10) | C13—C14 | 1.441 (11) |
N1—C12 | 1.396 (10) | C14—H14A | 0.9600 |
N2—N3 | 1.376 (9) | C14—H14B | 0.9600 |
N2—C4 | 1.377 (10) | C14—H14C | 0.9600 |
N2—C6 | 1.401 (10) | C15—C16 | 1.480 (12) |
N3—C2 | 1.325 (10) | C15—H15A | 0.9600 |
N4—O2 | 1.216 (9) | C15—H15B | 0.9600 |
N4—O1 | 1.269 (9) | C15—H15C | 0.9600 |
N4—O3 | 1.272 (9) | C16—C17 | 1.404 (12) |
N5—O5 | 1.217 (9) | C17—C18 | 1.360 (11) |
N5—O4 | 1.225 (10) | C17—H17 | 0.9300 |
N5—O6 | 1.273 (9) | C18—C19 | 1.499 (11) |
N6—C13 | 1.141 (10) | C19—H19A | 0.9600 |
N7—C16 | 1.340 (10) | C19—H19B | 0.9600 |
N7—N8 | 1.387 (9) | C19—H19C | 0.9600 |
N8—C18 | 1.376 (10) | C21—C22 | 1.393 (11) |
N8—C20 | 1.389 (9) | C21—C26 | 1.395 (10) |
N9—C20 | 1.315 (10) | C22—C23 | 1.358 (11) |
N9—C26 | 1.392 (10) | C22—H22 | 0.9300 |
N10—O11 | 1.222 (9) | C23—C24 | 1.392 (11) |
N10—O12 | 1.235 (9) | C23—H23 | 0.9300 |
N10—O10 | 1.274 (9) | C24—C25 | 1.388 (11) |
N11—O8 | 1.224 (10) | C24—H24 | 0.9300 |
N11—O9 | 1.248 (10) | C25—C26 | 1.418 (11) |
N11—O7 | 1.269 (10) | C25—H25 | 0.9300 |
N12—C27 | 1.120 (10) | C27—C28 | 1.442 (12) |
C1—C2 | 1.494 (11) | C28—H28A | 0.9600 |
C1—H1A | 0.9600 | C28—H28B | 0.9600 |
C1—H1B | 0.9600 | C28—H28C | 0.9600 |
C1—H1C | 0.9600 | ||
N6—Co1—N3 | 102.3 (3) | C2—C3—H3 | 126.2 |
N6—Co1—N1 | 177.7 (3) | C3—C4—N2 | 104.6 (7) |
N3—Co1—N1 | 76.9 (2) | C3—C4—C5 | 130.9 (7) |
N6—Co1—O6 | 92.6 (3) | N2—C4—C5 | 124.4 (7) |
N3—Co1—O6 | 134.6 (2) | C4—C5—H5A | 109.5 |
N1—Co1—O6 | 86.5 (2) | C4—C5—H5B | 109.5 |
N6—Co1—O3 | 91.0 (3) | H5A—C5—H5B | 109.5 |
N3—Co1—O3 | 139.7 (2) | C4—C5—H5C | 109.5 |
N1—Co1—O3 | 91.0 (2) | H5A—C5—H5C | 109.5 |
O6—Co1—O3 | 81.4 (2) | H5B—C5—H5C | 109.5 |
N6—Co1—O1 | 91.3 (2) | N1—C6—N2 | 118.6 (7) |
N3—Co1—O1 | 83.8 (2) | N1—C6—S1 | 117.6 (6) |
N1—Co1—O1 | 90.7 (2) | N2—C6—S1 | 123.7 (6) |
O6—Co1—O1 | 139.0 (2) | C12—C7—C8 | 121.0 (8) |
O3—Co1—O1 | 57.7 (2) | C12—C7—S1 | 109.9 (6) |
N6—Co1—O4 | 91.2 (3) | C8—C7—S1 | 129.1 (7) |
N3—Co1—O4 | 80.7 (2) | C9—C8—C7 | 118.1 (8) |
N1—Co1—O4 | 86.6 (2) | C9—C8—H8 | 120.9 |
O6—Co1—O4 | 56.1 (2) | C7—C8—H8 | 120.9 |
O3—Co1—O4 | 137.5 (2) | C8—C9—C10 | 122.3 (8) |
O1—Co1—O4 | 164.6 (2) | C8—C9—H9 | 118.9 |
N7—Co2—N12 | 103.9 (3) | C10—C9—H9 | 118.9 |
N7—Co2—O10 | 133.5 (3) | C11—C10—C9 | 119.7 (8) |
N12—Co2—O10 | 90.5 (3) | C11—C10—H10 | 120.2 |
N7—Co2—N9 | 77.4 (2) | C9—C10—H10 | 120.2 |
N12—Co2—N9 | 178.7 (3) | C10—C11—C12 | 118.4 (8) |
O10—Co2—N9 | 88.4 (2) | C10—C11—H11 | 120.8 |
N7—Co2—O9 | 139.8 (3) | C12—C11—H11 | 120.8 |
N12—Co2—O9 | 92.1 (3) | C7—C12—N1 | 115.0 (7) |
O10—Co2—O9 | 81.8 (3) | C7—C12—C11 | 120.5 (7) |
N9—Co2—O9 | 87.0 (2) | N1—C12—C11 | 124.5 (7) |
N7—Co2—O7 | 84.6 (3) | N6—C13—C14 | 179.4 (10) |
N12—Co2—O7 | 92.5 (3) | C13—C14—H14A | 109.5 |
O10—Co2—O7 | 139.5 (3) | C13—C14—H14B | 109.5 |
N9—Co2—O7 | 87.8 (2) | H14A—C14—H14B | 109.5 |
O9—Co2—O7 | 57.7 (3) | C13—C14—H14C | 109.5 |
C6—S1—C7 | 88.1 (4) | H14A—C14—H14C | 109.5 |
C20—S2—C21 | 88.2 (4) | H14B—C14—H14C | 109.5 |
C6—N1—C12 | 109.3 (6) | C16—C15—H15A | 109.5 |
C6—N1—Co1 | 114.4 (5) | C16—C15—H15B | 109.5 |
C12—N1—Co1 | 136.4 (5) | H15A—C15—H15B | 109.5 |
N3—N2—C4 | 112.3 (6) | C16—C15—H15C | 109.5 |
N3—N2—C6 | 115.6 (6) | H15A—C15—H15C | 109.5 |
C4—N2—C6 | 131.7 (7) | H15B—C15—H15C | 109.5 |
C2—N3—N2 | 104.3 (6) | N7—C16—C17 | 110.1 (7) |
C2—N3—Co1 | 141.6 (5) | N7—C16—C15 | 121.1 (8) |
N2—N3—Co1 | 113.1 (4) | C17—C16—C15 | 128.8 (8) |
O2—N4—O1 | 124.8 (7) | C18—C17—C16 | 107.6 (7) |
O2—N4—O3 | 121.1 (7) | C18—C17—H17 | 126.2 |
O1—N4—O3 | 114.1 (6) | C16—C17—H17 | 126.2 |
O5—N5—O4 | 122.3 (8) | C17—C18—N8 | 106.1 (7) |
O5—N5—O6 | 122.2 (9) | C17—C18—C19 | 130.7 (7) |
O4—N5—O6 | 115.5 (7) | N8—C18—C19 | 123.2 (7) |
C13—N6—Co1 | 174.0 (7) | C18—C19—H19A | 109.5 |
C16—N7—N8 | 105.2 (6) | C18—C19—H19B | 109.5 |
C16—N7—Co2 | 141.5 (6) | H19A—C19—H19B | 109.5 |
N8—N7—Co2 | 113.0 (4) | C18—C19—H19C | 109.5 |
C18—N8—N7 | 111.0 (6) | H19A—C19—H19C | 109.5 |
C18—N8—C20 | 133.2 (7) | H19B—C19—H19C | 109.5 |
N7—N8—C20 | 115.5 (6) | N9—C20—N8 | 118.6 (6) |
C20—N9—C26 | 108.3 (6) | N9—C20—S2 | 117.7 (6) |
C20—N9—Co2 | 114.2 (5) | N8—C20—S2 | 123.3 (6) |
C26—N9—Co2 | 137.4 (5) | C22—C21—C26 | 121.7 (7) |
O11—N10—O12 | 123.8 (7) | C22—C21—S2 | 128.9 (6) |
O11—N10—O10 | 120.8 (7) | C26—C21—S2 | 109.4 (6) |
O12—N10—O10 | 115.5 (7) | C23—C22—C21 | 117.5 (7) |
O8—N11—O9 | 124.1 (9) | C23—C22—H22 | 121.3 |
O8—N11—O7 | 119.8 (9) | C21—C22—H22 | 121.3 |
O9—N11—O7 | 116.1 (8) | C22—C23—C24 | 123.0 (7) |
C27—N12—Co2 | 174.1 (7) | C22—C23—H23 | 118.5 |
N4—O1—Co1 | 92.8 (4) | C24—C23—H23 | 118.5 |
N4—O3—Co1 | 95.2 (4) | C25—C24—C23 | 120.2 (7) |
N5—O4—Co1 | 91.5 (5) | C25—C24—H24 | 119.9 |
N5—O6—Co1 | 96.5 (5) | C23—C24—H24 | 119.9 |
N11—O7—Co2 | 91.4 (6) | C24—C25—C26 | 117.9 (7) |
N11—O9—Co2 | 94.3 (5) | C24—C25—H25 | 121.1 |
N10—O10—Co2 | 103.1 (5) | C26—C25—H25 | 121.1 |
C2—C1—H1A | 109.5 | N9—C26—C21 | 116.2 (7) |
C2—C1—H1B | 109.5 | N9—C26—C25 | 124.0 (7) |
H1A—C1—H1B | 109.5 | C21—C26—C25 | 119.8 (7) |
C2—C1—H1C | 109.5 | N12—C27—C28 | 178.9 (9) |
H1A—C1—H1C | 109.5 | C27—C28—H28A | 109.5 |
H1B—C1—H1C | 109.5 | C27—C28—H28B | 109.5 |
N3—C2—C3 | 111.1 (7) | H28A—C28—H28B | 109.5 |
N3—C2—C1 | 122.3 (7) | C27—C28—H28C | 109.5 |
C3—C2—C1 | 126.6 (7) | H28A—C28—H28C | 109.5 |
C4—C3—C2 | 107.6 (7) | H28B—C28—H28C | 109.5 |
C4—C3—H3 | 126.2 | ||
N3—Co1—N1—C6 | 7.4 (5) | N12—Co2—O9—N11 | −95.3 (5) |
O6—Co1—N1—C6 | −130.0 (5) | O10—Co2—O9—N11 | 174.5 (5) |
O3—Co1—N1—C6 | 148.6 (5) | N9—Co2—O9—N11 | 85.6 (5) |
O1—Co1—N1—C6 | 90.9 (5) | O7—Co2—O9—N11 | −3.7 (4) |
O4—Co1—N1—C6 | −73.9 (5) | O11—N10—O10—Co2 | 177.1 (6) |
N3—Co1—N1—C12 | −173.0 (7) | O12—N10—O10—Co2 | −2.5 (7) |
O6—Co1—N1—C12 | 49.5 (7) | N7—Co2—O10—N10 | −20.2 (6) |
O3—Co1—N1—C12 | −31.8 (7) | N12—Co2—O10—N10 | 89.7 (5) |
O1—Co1—N1—C12 | −89.5 (7) | N9—Co2—O10—N10 | −91.1 (5) |
O4—Co1—N1—C12 | 105.7 (7) | O9—Co2—O10—N10 | −178.3 (5) |
C4—N2—N3—C2 | −1.7 (8) | O7—Co2—O10—N10 | −175.9 (4) |
C6—N2—N3—C2 | −175.5 (6) | N2—N3—C2—C3 | 0.7 (9) |
C4—N2—N3—Co1 | −173.0 (5) | Co1—N3—C2—C3 | 167.7 (6) |
C6—N2—N3—Co1 | 13.2 (8) | N2—N3—C2—C1 | 178.7 (7) |
N6—Co1—N3—C2 | 0.7 (9) | Co1—N3—C2—C1 | −14.3 (13) |
N1—Co1—N3—C2 | −177.2 (9) | N3—C2—C3—C4 | 0.6 (10) |
O6—Co1—N3—C2 | −105.7 (9) | C1—C2—C3—C4 | −177.3 (8) |
O3—Co1—N3—C2 | 107.1 (9) | C2—C3—C4—N2 | −1.5 (9) |
O1—Co1—N3—C2 | 90.6 (9) | C2—C3—C4—C5 | −179.4 (8) |
O4—Co1—N3—C2 | −88.5 (9) | N3—N2—C4—C3 | 2.1 (8) |
N6—Co1—N3—N2 | 166.9 (5) | C6—N2—C4—C3 | 174.6 (8) |
N1—Co1—N3—N2 | −10.9 (5) | N3—N2—C4—C5 | −179.8 (7) |
O6—Co1—N3—N2 | 60.6 (6) | C6—N2—C4—C5 | −7.4 (13) |
O3—Co1—N3—N2 | −86.6 (6) | C12—N1—C6—N2 | 177.6 (6) |
O1—Co1—N3—N2 | −103.1 (5) | Co1—N1—C6—N2 | −2.7 (9) |
O4—Co1—N3—N2 | 77.7 (5) | C12—N1—C6—S1 | −0.2 (8) |
N12—Co2—N7—C16 | −1.5 (9) | Co1—N1—C6—S1 | 179.5 (3) |
O10—Co2—N7—C16 | 102.9 (9) | N3—N2—C6—N1 | −7.1 (10) |
N9—Co2—N7—C16 | 178.3 (9) | C4—N2—C6—N1 | −179.4 (7) |
O9—Co2—N7—C16 | −112.0 (9) | N3—N2—C6—S1 | 170.5 (5) |
O7—Co2—N7—C16 | −92.7 (9) | C4—N2—C6—S1 | −1.8 (12) |
N12—Co2—N7—N8 | 170.2 (5) | C7—S1—C6—N1 | 0.0 (6) |
O10—Co2—N7—N8 | −85.4 (6) | C7—S1—C6—N2 | −177.7 (7) |
N9—Co2—N7—N8 | −10.0 (5) | C6—S1—C7—C12 | 0.2 (6) |
O9—Co2—N7—N8 | 59.7 (7) | C6—S1—C7—C8 | −179.2 (8) |
O7—Co2—N7—N8 | 79.0 (5) | C12—C7—C8—C9 | 0.9 (12) |
C16—N7—N8—C18 | 0.9 (8) | S1—C7—C8—C9 | −179.7 (6) |
Co2—N7—N8—C18 | −173.8 (5) | C7—C8—C9—C10 | −0.3 (13) |
C16—N7—N8—C20 | −173.1 (6) | C8—C9—C10—C11 | 0.2 (13) |
Co2—N7—N8—C20 | 12.2 (8) | C9—C10—C11—C12 | −0.7 (12) |
N7—Co2—N9—C20 | 6.6 (5) | C8—C7—C12—N1 | 179.1 (7) |
O10—Co2—N9—C20 | 142.0 (5) | S1—C7—C12—N1 | −0.3 (8) |
O9—Co2—N9—C20 | −136.1 (5) | C8—C7—C12—C11 | −1.5 (11) |
O7—Co2—N9—C20 | −78.3 (5) | S1—C7—C12—C11 | 179.1 (6) |
N7—Co2—N9—C26 | −170.5 (8) | C6—N1—C12—C7 | 0.3 (9) |
O10—Co2—N9—C26 | −35.2 (7) | Co1—N1—C12—C7 | −179.3 (5) |
O9—Co2—N9—C26 | 46.8 (7) | C6—N1—C12—C11 | −179.0 (7) |
O7—Co2—N9—C26 | 104.6 (7) | Co1—N1—C12—C11 | 1.4 (12) |
O2—N4—O1—Co1 | −173.7 (7) | C10—C11—C12—C7 | 1.4 (12) |
O3—N4—O1—Co1 | 4.0 (6) | C10—C11—C12—N1 | −179.3 (7) |
N6—Co1—O1—N4 | −92.8 (4) | N8—N7—C16—C17 | −0.1 (9) |
N3—Co1—O1—N4 | 164.9 (4) | Co2—N7—C16—C17 | 172.0 (6) |
N1—Co1—O1—N4 | 88.2 (4) | N8—N7—C16—C15 | 177.9 (7) |
O6—Co1—O1—N4 | 2.7 (6) | Co2—N7—C16—C15 | −10.0 (13) |
O3—Co1—O1—N4 | −2.5 (4) | N7—C16—C17—C18 | −0.7 (9) |
O4—Co1—O1—N4 | 168.0 (7) | C15—C16—C17—C18 | −178.5 (8) |
O2—N4—O3—Co1 | 173.7 (6) | C16—C17—C18—N8 | 1.2 (9) |
O1—N4—O3—Co1 | −4.1 (6) | C16—C17—C18—C19 | −179.7 (8) |
N6—Co1—O3—N4 | 93.4 (5) | N7—N8—C18—C17 | −1.3 (9) |
N3—Co1—O3—N4 | −17.0 (6) | C20—N8—C18—C17 | 171.3 (8) |
N1—Co1—O3—N4 | −87.7 (4) | N7—N8—C18—C19 | 179.5 (7) |
O6—Co1—O3—N4 | −174.1 (5) | C20—N8—C18—C19 | −7.9 (13) |
O1—Co1—O3—N4 | 2.5 (4) | C26—N9—C20—N8 | 175.8 (6) |
O4—Co1—O3—N4 | −173.8 (4) | Co2—N9—C20—N8 | −2.2 (8) |
O5—N5—O4—Co1 | 175.6 (7) | C26—N9—C20—S2 | 2.2 (8) |
O6—N5—O4—Co1 | −5.9 (7) | Co2—N9—C20—S2 | −175.8 (3) |
N6—Co1—O4—N5 | 96.1 (5) | C18—N8—C20—N9 | −179.1 (7) |
N3—Co1—O4—N5 | −161.6 (5) | N7—N8—C20—N9 | −6.8 (10) |
N1—Co1—O4—N5 | −84.4 (5) | C18—N8—C20—S2 | −5.9 (12) |
O6—Co1—O4—N5 | 3.7 (4) | N7—N8—C20—S2 | 166.5 (5) |
O3—Co1—O4—N5 | 3.4 (6) | C21—S2—C20—N9 | −1.5 (6) |
O1—Co1—O4—N5 | −164.7 (7) | C21—S2—C20—N8 | −174.8 (6) |
O5—N5—O6—Co1 | −175.2 (7) | C20—S2—C21—C22 | −179.1 (7) |
O4—N5—O6—Co1 | 6.3 (7) | C20—S2—C21—C26 | 0.2 (6) |
N6—Co1—O6—N5 | −93.3 (5) | C26—C21—C22—C23 | 1.0 (11) |
N3—Co1—O6—N5 | 16.9 (6) | S2—C21—C22—C23 | −179.7 (6) |
N1—Co1—O6—N5 | 84.6 (5) | C21—C22—C23—C24 | −1.3 (12) |
O3—Co1—O6—N5 | 176.1 (5) | C22—C23—C24—C25 | 1.4 (13) |
O1—Co1—O6—N5 | 171.7 (4) | C23—C24—C25—C26 | −1.0 (12) |
O4—Co1—O6—N5 | −3.6 (4) | C20—N9—C26—C21 | −2.0 (9) |
O8—N11—O7—Co2 | 174.8 (7) | Co2—N9—C26—C21 | 175.3 (5) |
O9—N11—O7—Co2 | −6.0 (7) | C20—N9—C26—C25 | 179.2 (7) |
N7—Co2—O7—N11 | −161.7 (5) | Co2—N9—C26—C25 | −3.5 (12) |
N12—Co2—O7—N11 | 94.5 (5) | C22—C21—C26—N9 | −179.6 (7) |
O10—Co2—O7—N11 | 0.8 (7) | S2—C21—C26—N9 | 1.0 (8) |
N9—Co2—O7—N11 | −84.2 (5) | C22—C21—C26—C25 | −0.7 (11) |
O9—Co2—O7—N11 | 3.6 (4) | S2—C21—C26—C25 | 179.9 (6) |
O8—N11—O9—Co2 | −174.6 (7) | C24—C25—C26—N9 | 179.5 (7) |
O7—N11—O9—Co2 | 6.1 (7) | C24—C25—C26—C21 | 0.7 (11) |
N7—Co2—O9—N11 | 19.3 (7) |