Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805030953/gh6029sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805030953/gh60291sup2.hkl |
CCDC reference: 289728
Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 1997); software used to prepare material for publication: SHELXTL-NT.
[Co(C12H8ClN2O)3]·H2O | Z = 2 |
Mr = 771.91 | F(000) = 788 |
Triclinic, P1 | Dx = 1.507 Mg m−3 |
a = 9.484 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.796 (4) Å | Cell parameters from 4728 reflections |
c = 18.716 (8) Å | θ = 1–27.5° |
α = 102.378 (7)° | µ = 0.79 mm−1 |
β = 93.416 (7)° | T = 294 K |
γ = 113.011 (8)° | Block, brown |
V = 1700.8 (12) Å3 | 0.20 × 0.14 × 0.12 mm |
Bruker SMART CCD area-detector diffractometer | 7631 independent reflections |
Radiation source: fine-focus sealed tube | 3641 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
φ and ω scans | θmax = 27.7°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→12 |
Tmin = 0.858, Tmax = 0.911 | k = −14→5 |
10958 measured reflections | l = −23→24 |
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)] = 0.075 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.209 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.095P)2] where P = (Fo2 + 2Fc2)/3 |
7631 reflections | (Δ/σ)max = 0.001 |
451 parameters | Δρmax = 0.97 e Å−3 |
0 restraints | Δρmin = −0.98 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 | 0.33377 (5) | 0.35925 (5) | 0.25031 (2) | 0.03131 (13) | |
Cl1 | 0.22318 (16) | 0.80942 (15) | 0.45728 (6) | 0.0920 (4) | |
Cl2 | −0.0514 (2) | 0.29303 (18) | −0.07207 (7) | 0.1237 (7) | |
Cl3 | 0.82516 (18) | 0.92367 (14) | 0.27146 (8) | 0.0909 (5) | |
O1 | 0.3767 (3) | 0.6505 (3) | 0.14242 (17) | 0.0731 (9) | |
O2 | −0.1192 (3) | 0.1701 (3) | 0.16806 (14) | 0.0539 (9) | |
O3 | 0.6590 (3) | 0.4210 (3) | 0.41892 (16) | 0.0657 (9) | |
N1 | 0.3202 (3) | 0.5216 (3) | 0.22849 (14) | 0.0322 (8) | |
N2 | 0.4711 (3) | 0.3788 (3) | 0.17666 (15) | 0.0359 (8) | |
N3 | 0.1470 (3) | 0.2458 (3) | 0.17694 (14) | 0.0354 (8) | |
N4 | 0.1851 (3) | 0.3435 (3) | 0.31858 (14) | 0.0306 (7) | |
N5 | 0.5140 (3) | 0.4632 (3) | 0.32970 (15) | 0.0326 (8) | |
N6 | 0.3551 (3) | 0.1978 (3) | 0.27258 (15) | 0.0346 (8) | |
C1 | 0.2221 (4) | 0.5826 (4) | 0.25946 (19) | 0.0360 (10) | |
C2 | 0.2638 (4) | 0.6602 (4) | 0.33368 (19) | 0.0403 (10) | |
H2 | 0.3578 | 0.6771 | 0.3608 | 0.048* | |
C3 | 0.1642 (4) | 0.7111 (4) | 0.3659 (2) | 0.0498 (11) | |
C4 | 0.0251 (5) | 0.6883 (5) | 0.3288 (3) | 0.0647 (14) | |
H4 | −0.0424 | 0.7208 | 0.3520 | 0.078* | |
C5 | −0.0117 (5) | 0.6154 (5) | 0.2558 (3) | 0.0688 (15) | |
H5 | −0.1046 | 0.6008 | 0.2285 | 0.083* | |
C6 | 0.0851 (4) | 0.5634 (4) | 0.2219 (2) | 0.0493 (12) | |
H6 | 0.0565 | 0.5142 | 0.1723 | 0.059* | |
C7 | 0.3834 (4) | 0.5587 (4) | 0.1706 (2) | 0.0426 (11) | |
C8 | 0.4751 (4) | 0.4775 (4) | 0.14265 (19) | 0.0413 (10) | |
C9 | 0.5666 (4) | 0.5065 (5) | 0.0886 (2) | 0.0523 (12) | |
H9 | 0.5701 | 0.5765 | 0.0663 | 0.063* | |
C10 | 0.6520 (5) | 0.4319 (5) | 0.0678 (2) | 0.0644 (15) | |
H10 | 0.7113 | 0.4481 | 0.0302 | 0.077* | |
C11 | 0.6485 (5) | 0.3341 (5) | 0.1031 (2) | 0.0616 (14) | |
H11 | 0.7075 | 0.2835 | 0.0906 | 0.074* | |
C12 | 0.5570 (4) | 0.3093 (4) | 0.1576 (2) | 0.0434 (11) | |
H12 | 0.5558 | 0.2420 | 0.1816 | 0.052* | |
C13 | 0.1410 (4) | 0.2152 (4) | 0.09834 (19) | 0.0443 (12) | |
C14 | 0.0632 (5) | 0.2655 (4) | 0.0557 (2) | 0.0525 (13) | |
H14 | 0.0151 | 0.3205 | 0.0781 | 0.063* | |
C15 | 0.0567 (6) | 0.2343 (5) | −0.0201 (2) | 0.0748 (18) | |
C16 | 0.1312 (6) | 0.1574 (6) | −0.0542 (2) | 0.090 (2) | |
H16 | 0.1289 | 0.1390 | −0.1052 | 0.108* | |
C17 | 0.2091 (6) | 0.1081 (6) | −0.0119 (3) | 0.0800 (19) | |
H17 | 0.2582 | 0.0544 | −0.0346 | 0.096* | |
C18 | 0.2156 (4) | 0.1372 (4) | 0.0640 (2) | 0.0541 (13) | |
H18 | 0.2703 | 0.1042 | 0.0921 | 0.065* | |
C19 | 0.0133 (4) | 0.2270 (4) | 0.20238 (18) | 0.0362 (10) | |
C20 | 0.0384 (4) | 0.2850 (4) | 0.28557 (18) | 0.0333 (9) | |
C21 | −0.0824 (4) | 0.2787 (4) | 0.3232 (2) | 0.0436 (11) | |
H21 | −0.1838 | 0.2384 | 0.2982 | 0.052* | |
C22 | −0.0506 (4) | 0.3335 (4) | 0.3993 (2) | 0.0468 (11) | |
H22 | −0.1298 | 0.3339 | 0.4262 | 0.056* | |
C23 | 0.0987 (4) | 0.3868 (4) | 0.4339 (2) | 0.0452 (11) | |
H23 | 0.1217 | 0.4203 | 0.4852 | 0.054* | |
C24 | 0.2149 (4) | 0.3911 (4) | 0.39321 (18) | 0.0382 (10) | |
H24 | 0.3166 | 0.4275 | 0.4174 | 0.046* | |
C25 | 0.5979 (4) | 0.6090 (4) | 0.35760 (18) | 0.0340 (9) | |
C26 | 0.6641 (4) | 0.6886 (4) | 0.3093 (2) | 0.0374 (10) | |
H26 | 0.6547 | 0.6454 | 0.2595 | 0.045* | |
C27 | 0.7427 (4) | 0.8294 (4) | 0.3343 (2) | 0.0496 (12) | |
C28 | 0.7597 (5) | 0.8979 (4) | 0.4067 (3) | 0.0636 (15) | |
H28 | 0.8123 | 0.9943 | 0.4228 | 0.076* | |
C29 | 0.6965 (5) | 0.8195 (5) | 0.4550 (2) | 0.0631 (15) | |
H29 | 0.7091 | 0.8634 | 0.5050 | 0.076* | |
C30 | 0.6153 (4) | 0.6780 (4) | 0.4309 (2) | 0.0496 (12) | |
H30 | 0.5713 | 0.6276 | 0.4645 | 0.059* | |
C31 | 0.5579 (4) | 0.3827 (4) | 0.3649 (2) | 0.0408 (10) | |
C32 | 0.4692 (4) | 0.2329 (4) | 0.3291 (2) | 0.0376 (10) | |
C33 | 0.5046 (4) | 0.1327 (4) | 0.3531 (2) | 0.0528 (12) | |
H33 | 0.5829 | 0.1582 | 0.3927 | 0.063* | |
C34 | 0.4212 (5) | −0.0023 (4) | 0.3166 (3) | 0.0671 (15) | |
H34 | 0.4443 | −0.0710 | 0.3303 | 0.081* | |
C35 | 0.3028 (5) | −0.0396 (4) | 0.2595 (3) | 0.0629 (15) | |
H35 | 0.2447 | −0.1326 | 0.2348 | 0.075* | |
C36 | 0.2718 (4) | 0.0651 (4) | 0.2395 (2) | 0.0469 (12) | |
H36 | 0.1900 | 0.0409 | 0.2018 | 0.056* | |
O1W | −0.4490 (5) | −0.0175 (6) | 0.1483 (3) | 0.175 (2) | |
H1WA | −0.5214 | −0.0651 | 0.1113 | 0.210* | |
H1WB | −0.3927 | 0.0587 | 0.1393 | 0.210* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0345 (2) | 0.0370 (2) | 0.0221 (2) | 0.01615 (17) | 0.00227 (17) | 0.00499 (18) |
Cl1 | 0.1474 (8) | 0.1232 (9) | 0.0379 (6) | 0.0936 (7) | 0.0268 (6) | 0.0095 (6) |
Cl2 | 0.1658 (14) | 0.1283 (12) | 0.0472 (7) | 0.0281 (11) | −0.0326 (8) | 0.0402 (8) |
Cl3 | 0.1242 (10) | 0.0542 (7) | 0.0814 (8) | 0.0187 (7) | 0.0320 (8) | 0.0228 (6) |
O1 | 0.0903 (18) | 0.0921 (18) | 0.0734 (19) | 0.0538 (14) | 0.0351 (15) | 0.0573 (15) |
O2 | 0.0346 (13) | 0.0772 (19) | 0.0335 (14) | 0.0132 (12) | −0.0053 (11) | 0.0034 (13) |
O3 | 0.0636 (15) | 0.0579 (16) | 0.0646 (18) | 0.0235 (13) | −0.0340 (14) | 0.0094 (14) |
N1 | 0.0392 (13) | 0.0347 (14) | 0.0219 (14) | 0.0177 (11) | 0.0040 (11) | 0.0011 (12) |
N2 | 0.0355 (13) | 0.0463 (16) | 0.0256 (14) | 0.0196 (12) | 0.0039 (11) | 0.0041 (13) |
N3 | 0.0437 (14) | 0.0430 (16) | 0.0160 (13) | 0.0193 (12) | 0.0020 (11) | −0.0009 (12) |
N4 | 0.0348 (13) | 0.0378 (14) | 0.0225 (13) | 0.0195 (11) | 0.0038 (11) | 0.0060 (11) |
N5 | 0.0305 (13) | 0.0330 (14) | 0.0326 (15) | 0.0143 (11) | 0.0027 (11) | 0.0035 (12) |
N6 | 0.0381 (13) | 0.0369 (15) | 0.0286 (15) | 0.0185 (12) | 0.0078 (12) | 0.0017 (12) |
C1 | 0.0384 (17) | 0.0314 (18) | 0.0346 (19) | 0.0106 (14) | 0.0028 (15) | 0.0094 (15) |
C2 | 0.0534 (18) | 0.0434 (18) | 0.0340 (19) | 0.0287 (15) | −0.0002 (16) | 0.0152 (15) |
C3 | 0.067 (2) | 0.056 (2) | 0.041 (2) | 0.0389 (17) | 0.0183 (18) | 0.0144 (18) |
C4 | 0.058 (2) | 0.077 (3) | 0.068 (3) | 0.039 (2) | 0.018 (2) | 0.012 (2) |
C5 | 0.045 (2) | 0.086 (3) | 0.080 (3) | 0.037 (2) | −0.004 (2) | 0.014 (3) |
C6 | 0.0480 (19) | 0.050 (2) | 0.048 (2) | 0.0279 (16) | −0.0038 (18) | −0.0014 (19) |
C7 | 0.0370 (18) | 0.053 (2) | 0.038 (2) | 0.0145 (16) | 0.0067 (15) | 0.0212 (17) |
C8 | 0.0373 (17) | 0.058 (2) | 0.0292 (18) | 0.0202 (16) | 0.0024 (14) | 0.0126 (17) |
C9 | 0.055 (2) | 0.067 (3) | 0.035 (2) | 0.0213 (19) | 0.0133 (17) | 0.0203 (19) |
C10 | 0.065 (2) | 0.093 (3) | 0.036 (2) | 0.031 (2) | 0.0208 (19) | 0.016 (2) |
C11 | 0.052 (2) | 0.072 (3) | 0.059 (3) | 0.028 (2) | 0.021 (2) | 0.004 (2) |
C12 | 0.0377 (17) | 0.045 (2) | 0.047 (2) | 0.0182 (15) | 0.0111 (16) | 0.0059 (17) |
C13 | 0.0401 (19) | 0.052 (2) | 0.0235 (18) | 0.0091 (17) | −0.0001 (15) | −0.0027 (17) |
C14 | 0.061 (2) | 0.053 (2) | 0.030 (2) | 0.012 (2) | 0.0000 (18) | 0.0073 (18) |
C15 | 0.080 (3) | 0.081 (3) | 0.028 (2) | 0.001 (3) | −0.004 (2) | 0.009 (2) |
C16 | 0.088 (3) | 0.103 (4) | 0.026 (2) | −0.005 (3) | 0.013 (2) | −0.007 (3) |
C17 | 0.075 (3) | 0.081 (4) | 0.049 (3) | 0.012 (3) | 0.019 (2) | −0.014 (3) |
C18 | 0.050 (2) | 0.056 (3) | 0.039 (2) | 0.0127 (19) | 0.0113 (17) | −0.005 (2) |
C19 | 0.0372 (17) | 0.045 (2) | 0.0240 (17) | 0.0164 (15) | 0.0036 (14) | 0.0049 (15) |
C20 | 0.0365 (16) | 0.0364 (18) | 0.0287 (17) | 0.0176 (14) | 0.0045 (14) | 0.0075 (14) |
C21 | 0.0406 (18) | 0.060 (2) | 0.0306 (19) | 0.0232 (16) | 0.0032 (15) | 0.0090 (17) |
C22 | 0.0463 (19) | 0.061 (2) | 0.0348 (19) | 0.0238 (17) | 0.0160 (15) | 0.0108 (17) |
C23 | 0.060 (2) | 0.055 (2) | 0.0261 (18) | 0.0303 (17) | 0.0123 (16) | 0.0067 (16) |
C24 | 0.0461 (18) | 0.043 (2) | 0.0210 (17) | 0.0182 (15) | −0.0013 (14) | 0.0010 (15) |
C25 | 0.0341 (15) | 0.0408 (18) | 0.0278 (17) | 0.0196 (14) | 0.0026 (13) | 0.0030 (15) |
C26 | 0.0370 (16) | 0.0367 (18) | 0.0360 (19) | 0.0195 (14) | 0.0020 (15) | −0.0029 (16) |
C27 | 0.057 (2) | 0.041 (2) | 0.049 (2) | 0.0217 (17) | 0.0056 (18) | 0.0058 (18) |
C28 | 0.079 (3) | 0.038 (2) | 0.060 (3) | 0.018 (2) | 0.007 (2) | −0.003 (2) |
C29 | 0.082 (3) | 0.056 (3) | 0.037 (2) | 0.025 (2) | 0.002 (2) | −0.007 (2) |
C30 | 0.057 (2) | 0.052 (2) | 0.031 (2) | 0.0181 (18) | 0.0014 (17) | 0.0047 (18) |
C31 | 0.0332 (16) | 0.048 (2) | 0.046 (2) | 0.0225 (14) | 0.0036 (16) | 0.0120 (17) |
C32 | 0.0262 (15) | 0.0412 (19) | 0.046 (2) | 0.0135 (14) | 0.0075 (15) | 0.0134 (16) |
C33 | 0.0448 (19) | 0.050 (2) | 0.071 (3) | 0.0239 (16) | −0.0009 (19) | 0.026 (2) |
C34 | 0.064 (2) | 0.047 (2) | 0.100 (4) | 0.0244 (19) | 0.012 (2) | 0.037 (2) |
C35 | 0.069 (3) | 0.034 (2) | 0.078 (3) | 0.015 (2) | 0.005 (2) | 0.015 (2) |
C36 | 0.049 (2) | 0.045 (2) | 0.042 (2) | 0.0161 (17) | 0.0055 (17) | 0.0094 (18) |
O1W | 0.131 (3) | 0.226 (5) | 0.236 (6) | 0.102 (3) | 0.087 (3) | 0.124 (4) |
Co1—N1 | 1.932 (3) | C12—H12 | 0.9300 |
Co1—N2 | 1.940 (3) | C13—C14 | 1.381 (6) |
Co1—N4 | 1.942 (3) | C13—C18 | 1.383 (6) |
Co1—N3 | 1.953 (2) | C14—C15 | 1.378 (6) |
Co1—N6 | 1.957 (3) | C14—H14 | 0.9300 |
Co1—N5 | 1.968 (3) | C15—C16 | 1.371 (8) |
Cl1—C3 | 1.734 (4) | C16—C17 | 1.369 (8) |
Cl2—C15 | 1.747 (6) | C16—H16 | 0.9300 |
Cl3—C27 | 1.741 (5) | C17—C18 | 1.379 (6) |
O1—C7 | 1.239 (5) | C17—H17 | 0.9300 |
O2—C19 | 1.225 (4) | C18—H18 | 0.9300 |
O3—C31 | 1.227 (4) | C19—C20 | 1.515 (5) |
N1—C7 | 1.330 (5) | C20—C21 | 1.367 (5) |
N1—C1 | 1.419 (5) | C21—C22 | 1.385 (5) |
N2—C12 | 1.324 (5) | C21—H21 | 0.9300 |
N2—C8 | 1.343 (5) | C22—C23 | 1.360 (5) |
N3—C19 | 1.337 (4) | C22—H22 | 0.9300 |
N3—C13 | 1.429 (4) | C23—C24 | 1.368 (5) |
N4—C20 | 1.327 (4) | C23—H23 | 0.9300 |
N4—C24 | 1.351 (4) | C24—H24 | 0.9300 |
N5—C31 | 1.363 (5) | C25—C30 | 1.380 (5) |
N5—C25 | 1.415 (4) | C25—C26 | 1.389 (5) |
N6—C36 | 1.318 (4) | C26—C27 | 1.361 (5) |
N6—C32 | 1.343 (4) | C26—H26 | 0.9300 |
C1—C6 | 1.358 (5) | C27—C28 | 1.363 (6) |
C1—C2 | 1.402 (5) | C28—C29 | 1.375 (7) |
C2—C3 | 1.375 (5) | C28—H28 | 0.9300 |
C2—H2 | 0.9300 | C29—C30 | 1.369 (6) |
C3—C4 | 1.360 (6) | C29—H29 | 0.9300 |
C4—C5 | 1.369 (6) | C30—H30 | 0.9300 |
C4—H4 | 0.9300 | C31—C32 | 1.476 (5) |
C5—C6 | 1.371 (6) | C32—C33 | 1.400 (6) |
C5—H5 | 0.9300 | C33—C34 | 1.350 (5) |
C6—H6 | 0.9300 | C33—H33 | 0.9300 |
C7—C8 | 1.501 (6) | C34—C35 | 1.373 (6) |
C8—C9 | 1.380 (5) | C34—H34 | 0.9300 |
C9—C10 | 1.367 (7) | C35—C36 | 1.390 (6) |
C9—H9 | 0.9300 | C35—H35 | 0.9300 |
C10—C11 | 1.350 (7) | C36—H36 | 0.9300 |
C10—H10 | 0.9300 | O1W—H1WA | 0.8539 |
C11—C12 | 1.381 (6) | O1W—H1WB | 0.8463 |
C11—H11 | 0.9300 | ||
N1—Co1—N2 | 83.22 (13) | C18—C13—N3 | 120.5 (4) |
N1—Co1—N4 | 93.07 (12) | C15—C14—C13 | 120.1 (5) |
N2—Co1—N4 | 175.10 (13) | C15—C14—H14 | 120.0 |
N1—Co1—N3 | 87.74 (12) | C13—C14—H14 | 120.0 |
N2—Co1—N3 | 93.64 (11) | C16—C15—C14 | 121.0 (5) |
N4—Co1—N3 | 82.99 (11) | C16—C15—Cl2 | 120.7 (4) |
N1—Co1—N6 | 178.05 (11) | C14—C15—Cl2 | 118.3 (4) |
N2—Co1—N6 | 95.41 (13) | C17—C16—C15 | 118.9 (4) |
N4—Co1—N6 | 88.37 (12) | C17—C16—H16 | 120.5 |
N3—Co1—N6 | 93.74 (12) | C15—C16—H16 | 120.5 |
N1—Co1—N5 | 95.76 (12) | C16—C17—C18 | 120.9 (5) |
N2—Co1—N5 | 90.12 (11) | C16—C17—H17 | 119.5 |
N4—Co1—N5 | 93.44 (11) | C18—C17—H17 | 119.5 |
N3—Co1—N5 | 175.14 (13) | C17—C18—C13 | 120.1 (5) |
N6—Co1—N5 | 82.84 (12) | C17—C18—H18 | 119.9 |
C7—N1—C1 | 118.7 (3) | C13—C18—H18 | 119.9 |
C7—N1—Co1 | 116.0 (3) | O2—C19—N3 | 129.0 (3) |
C1—N1—Co1 | 123.9 (2) | O2—C19—C20 | 119.1 (3) |
C12—N2—C8 | 118.9 (3) | N3—C19—C20 | 111.9 (3) |
C12—N2—Co1 | 128.5 (3) | N4—C20—C21 | 122.9 (3) |
C8—N2—Co1 | 112.7 (3) | N4—C20—C19 | 115.2 (3) |
C19—N3—C13 | 117.1 (3) | C21—C20—C19 | 121.9 (3) |
C19—N3—Co1 | 115.0 (2) | C20—C21—C22 | 118.6 (3) |
C13—N3—Co1 | 125.6 (2) | C20—C21—H21 | 120.7 |
C20—N4—C24 | 118.2 (3) | C22—C21—H21 | 120.7 |
C20—N4—Co1 | 113.9 (2) | C23—C22—C21 | 118.7 (4) |
C24—N4—Co1 | 127.7 (2) | C23—C22—H22 | 120.6 |
C31—N5—C25 | 116.1 (3) | C21—C22—H22 | 120.6 |
C31—N5—Co1 | 114.9 (2) | C22—C23—C24 | 120.0 (3) |
C25—N5—Co1 | 128.9 (2) | C22—C23—H23 | 120.0 |
C36—N6—C32 | 119.2 (3) | C24—C23—H23 | 120.0 |
C36—N6—Co1 | 127.7 (3) | N4—C24—C23 | 121.4 (3) |
C32—N6—Co1 | 113.1 (2) | N4—C24—H24 | 119.3 |
C6—C1—C2 | 118.0 (4) | C23—C24—H24 | 119.3 |
C6—C1—N1 | 123.2 (3) | C30—C25—C26 | 117.6 (3) |
C2—C1—N1 | 118.7 (3) | C30—C25—N5 | 123.2 (3) |
C3—C2—C1 | 119.3 (3) | C26—C25—N5 | 119.2 (3) |
C3—C2—H2 | 120.4 | C27—C26—C25 | 120.5 (3) |
C1—C2—H2 | 120.4 | C27—C26—H26 | 119.8 |
C4—C3—C2 | 122.5 (4) | C25—C26—H26 | 119.8 |
C4—C3—Cl1 | 120.1 (3) | C26—C27—C28 | 122.1 (4) |
C2—C3—Cl1 | 117.4 (3) | C26—C27—Cl3 | 118.5 (3) |
C3—C4—C5 | 117.3 (4) | C28—C27—Cl3 | 119.4 (3) |
C3—C4—H4 | 121.4 | C27—C28—C29 | 117.8 (4) |
C5—C4—H4 | 121.4 | C27—C28—H28 | 121.1 |
C4—C5—C6 | 121.6 (4) | C29—C28—H28 | 121.1 |
C4—C5—H5 | 119.2 | C30—C29—C28 | 121.1 (4) |
C6—C5—H5 | 119.2 | C30—C29—H29 | 119.4 |
C1—C6—C5 | 121.2 (4) | C28—C29—H29 | 119.4 |
C1—C6—H6 | 119.4 | C29—C30—C25 | 120.9 (4) |
C5—C6—H6 | 119.4 | C29—C30—H30 | 119.5 |
O1—C7—N1 | 127.3 (4) | C25—C30—H30 | 119.5 |
O1—C7—C8 | 121.4 (4) | O3—C31—N5 | 128.1 (3) |
N1—C7—C8 | 111.2 (4) | O3—C31—C32 | 120.2 (4) |
N2—C8—C9 | 121.0 (4) | N5—C31—C32 | 111.7 (3) |
N2—C8—C7 | 116.0 (3) | N6—C32—C33 | 122.0 (3) |
C9—C8—C7 | 122.9 (4) | N6—C32—C31 | 117.2 (3) |
C10—C9—C8 | 119.8 (4) | C33—C32—C31 | 120.8 (3) |
C10—C9—H9 | 120.1 | C34—C33—C32 | 117.6 (4) |
C8—C9—H9 | 120.1 | C34—C33—H33 | 121.2 |
C11—C10—C9 | 118.6 (4) | C32—C33—H33 | 121.2 |
C11—C10—H10 | 120.7 | C33—C34—C35 | 120.9 (4) |
C9—C10—H10 | 120.7 | C33—C34—H34 | 119.6 |
C10—C11—C12 | 119.9 (5) | C35—C34—H34 | 119.6 |
C10—C11—H11 | 120.1 | C34—C35—C36 | 118.4 (4) |
C12—C11—H11 | 120.1 | C34—C35—H35 | 120.8 |
N2—C12—C11 | 121.8 (4) | C36—C35—H35 | 120.8 |
N2—C12—H12 | 119.1 | N6—C36—C35 | 121.8 (4) |
C11—C12—H12 | 119.1 | N6—C36—H36 | 119.1 |
C14—C13—C18 | 118.9 (4) | C35—C36—H36 | 119.1 |
C14—C13—N3 | 120.5 (4) | H1WA—O1W—H1WB | 108.3 |
N2—Co1—N1—C7 | 9.4 (2) | Cl1—C3—C4—C5 | 177.0 (4) |
N4—Co1—N1—C7 | −167.3 (2) | N1—C1—C6—C5 | 174.9 (4) |
N3—Co1—N1—C7 | −84.5 (2) | C1—N1—C7—O1 | 6.0 (5) |
N5—Co1—N1—C7 | 98.9 (2) | Co1—N1—C7—O1 | 173.1 (3) |
N2—Co1—N1—C1 | 175.8 (2) | C1—N1—C7—C8 | −176.5 (2) |
N3—Co1—N1—C1 | 81.9 (2) | Co1—N1—C7—C8 | −9.4 (3) |
N5—Co1—N1—C1 | −94.8 (2) | Co1—N2—C8—C9 | 179.9 (2) |
N1—Co1—N2—C12 | 172.8 (3) | C12—N2—C8—C7 | −176.0 (3) |
N3—Co1—N2—C12 | −99.9 (3) | O1—C7—C8—N2 | −178.7 (3) |
N6—Co1—N2—C12 | −5.8 (3) | O1—C7—C8—C9 | 5.2 (5) |
N5—Co1—N2—C12 | 77.0 (3) | N1—C7—C8—C9 | −172.5 (3) |
N1—Co1—N2—C8 | −6.9 (2) | C7—C8—C9—C10 | 177.4 (3) |
N3—Co1—N2—C8 | 80.4 (2) | Co1—N2—C12—C11 | 179.2 (2) |
N6—Co1—N2—C8 | 174.5 (2) | C19—N3—C13—C14 | 47.7 (5) |
N5—Co1—N2—C8 | −102.7 (2) | Co1—N3—C13—C14 | −114.0 (3) |
N1—Co1—N3—C19 | −85.0 (3) | C19—N3—C13—C18 | −133.5 (4) |
N2—Co1—N3—C19 | −168.0 (3) | Co1—N3—C13—C18 | 64.7 (5) |
N4—Co1—N3—C19 | 8.4 (3) | N3—C13—C14—C15 | −179.3 (4) |
N6—Co1—N3—C19 | 96.3 (3) | C13—C14—C15—Cl2 | 176.8 (3) |
N1—Co1—N3—C13 | 77.1 (3) | Cl2—C15—C16—C17 | −177.2 (4) |
N2—Co1—N3—C13 | −5.9 (3) | N3—C13—C18—C17 | 180.0 (4) |
N4—Co1—N3—C13 | 170.5 (3) | C13—N3—C19—O2 | 10.4 (6) |
N6—Co1—N3—C13 | −101.6 (3) | Co1—N3—C19—O2 | 174.1 (4) |
N1—Co1—N4—C20 | 79.2 (3) | C13—N3—C19—C20 | −170.5 (3) |
N3—Co1—N4—C20 | −8.2 (3) | Co1—N3—C19—C20 | −6.8 (4) |
N6—Co1—N4—C20 | −102.1 (3) | Co1—N4—C20—C21 | −172.4 (3) |
N5—Co1—N4—C20 | 175.2 (3) | C24—N4—C20—C19 | −176.8 (3) |
N1—Co1—N4—C24 | −97.0 (3) | Co1—N4—C20—C19 | 6.7 (4) |
N3—Co1—N4—C24 | 175.7 (3) | O2—C19—C20—N4 | 179.3 (4) |
N6—Co1—N4—C24 | 81.7 (3) | N3—C19—C20—C21 | 179.1 (4) |
N1—Co1—N5—C31 | 176.1 (2) | C19—C20—C21—C22 | 179.8 (4) |
N2—Co1—N5—C31 | −100.7 (3) | Co1—N4—C24—C23 | 172.4 (3) |
N4—Co1—N5—C31 | 82.7 (3) | C31—N5—C25—C30 | −54.3 (5) |
N6—Co1—N5—C31 | −5.2 (2) | Co1—N5—C25—C30 | 121.8 (4) |
N2—Co1—N5—C25 | 83.2 (3) | C31—N5—C25—C26 | 127.0 (4) |
N4—Co1—N5—C25 | −93.4 (3) | Co1—N5—C25—C26 | −56.9 (4) |
N6—Co1—N5—C25 | 178.7 (3) | N5—C25—C26—C27 | 178.7 (3) |
N2—Co1—N6—C36 | −88.6 (3) | C25—C26—C27—Cl3 | 179.3 (3) |
N4—Co1—N6—C36 | 88.3 (3) | Cl3—C27—C28—C29 | −178.3 (4) |
N3—Co1—N6—C36 | 5.5 (3) | N5—C25—C30—C29 | −179.4 (4) |
N5—Co1—N6—C36 | −178.0 (3) | Co1—N5—C31—O3 | −174.9 (3) |
N2—Co1—N6—C32 | 92.0 (2) | C25—N5—C31—C32 | −176.9 (3) |
N4—Co1—N6—C32 | −91.1 (2) | Co1—N5—C31—C32 | 6.5 (4) |
N3—Co1—N6—C32 | −174.0 (2) | Co1—N6—C32—C33 | −179.2 (3) |
C7—N1—C1—C6 | 63.9 (5) | C36—N6—C32—C31 | −179.2 (3) |
Co1—N1—C1—C6 | −102.0 (4) | O3—C31—C32—N6 | 176.8 (3) |
C7—N1—C1—C2 | −119.6 (4) | N5—C31—C32—C33 | 175.0 (3) |
Co1—N1—C1—C2 | 74.4 (4) | C31—C32—C33—C34 | −178.4 (4) |
N1—C1—C2—C3 | −175.2 (3) | Co1—N6—C36—C35 | 177.9 (3) |
C1—C2—C3—Cl1 | −178.7 (3) |
(1) | (2) | (3) | |
Co—Npy | N2-Co1 1.940 (3) | N1-Co1 1.9615 (18) | N1-Co1 1.9395 (17) |
N4-Co1 1.942 (3) | N3-Co1 1.9365 (16) | N3-Co1 1.9652 (18) | |
N6-Co1 1.957 (3) | N5-Co1 1.9447 (17) | N5-Co1 1.9270 (17) | |
Co—Namide | N1-Co1 1.932 (3) | N2-Co1 1.9666 (17) | N2-Co1 1.9508 (16) |
N3-Co1 1.953 (2) | N4-Co1 1.9420 (17) | N4-Co1 1.9859 (16) | |
N5-Co1 1.968 (3) | N6-Co1 1.9502 (16) | N6-Co1 1.9366 (17) | |
N1—Co1—N2 | 83.22 (13) | 81.72 (7) | 82.75 (7) |
N3—Co1—N4 | 82.99 (11) | 82.81 (7) | 81.96 (7) |
N5—Co1—N6 | 82.84 (12) | 82.43 (7) | 82.94 (7) |