Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806039997/ng2110sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806039997/ng2110Isup2.hkl |
CCDC reference: 628012
Data collection: TEXRAY (Molecular Structure Corporation, 1999); cell refinement: TEXRAY; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEX (McArdle, 1995); software used to prepare material for publication: SHELXL97.
[Co(C15H12N2O3)(C5H7O2)(C3H7NO)] | F(000) = 2080 |
Mr = 499.40 | Dx = 1.415 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 10636 reflections |
a = 8.2256 (4) Å | θ = 1.4–27.5° |
b = 29.7398 (13) Å | µ = 0.78 mm−1 |
c = 19.5891 (9) Å | T = 293 K |
β = 101.875 (2)° | Prism, black |
V = 4689.5 (4) Å3 | 0.58 × 0.32 × 0.22 mm |
Z = 8 |
Rigaku Weissenberg IP diffractometer | 10636 independent reflections |
Radiation source: fine-focus sealed tube | 6095 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
ω scans | θmax = 27.5°, θmin = 1.4° |
Absorption correction: multi-scan TEXRAY (Molecular Structure Corporation, 1999) | h = −10→10 |
Tmin = 0.743, Tmax = 0.843 | k = −38→38 |
19958 measured reflections | l = −25→0 |
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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.124 | H-atom parameters constrained |
S = 0.92 | w = 1/[σ2(Fo2) + (0.0667P)2] where P = (Fo2 + 2Fc2)/3 |
10636 reflections | (Δ/σ)max = 0.001 |
598 parameters | Δρmax = 0.83 e Å−3 |
0 restraints | Δρmin = −0.47 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 | 0.13717 (5) | 0.016766 (12) | 0.239571 (19) | 0.03456 (11) | |
Co2 | 0.14120 (5) | 0.269148 (12) | 0.716997 (19) | 0.03481 (11) | |
O1 | −0.0773 (3) | 0.00434 (7) | 0.18970 (10) | 0.0448 (5) | |
O2 | 0.3554 (2) | 0.02694 (6) | 0.29098 (10) | 0.0393 (5) | |
O3 | 0.6757 (3) | 0.00838 (8) | 0.36630 (12) | 0.0600 (6) | |
O4 | 0.1343 (3) | −0.04003 (7) | 0.28914 (11) | 0.0515 (6) | |
O5 | 0.1453 (3) | 0.06753 (6) | 0.18363 (10) | 0.0411 (5) | |
O6 | 0.0463 (3) | 0.04696 (7) | 0.30882 (10) | 0.0442 (5) | |
O7 | −0.0747 (3) | 0.26047 (7) | 0.66612 (10) | 0.0454 (5) | |
O8 | 0.3620 (2) | 0.27594 (6) | 0.76823 (10) | 0.0370 (4) | |
O9 | 0.6877 (3) | 0.25535 (8) | 0.83958 (11) | 0.0568 (6) | |
O10 | 0.1254 (3) | 0.21179 (6) | 0.76231 (11) | 0.0476 (5) | |
O11 | 0.1573 (3) | 0.32195 (6) | 0.66647 (10) | 0.0412 (5) | |
O12 | 0.0540 (3) | 0.29717 (6) | 0.78932 (10) | 0.0411 (5) | |
N1 | 0.2486 (3) | −0.01339 (7) | 0.17968 (12) | 0.0353 (5) | |
N2 | 0.4211 (3) | −0.01486 (9) | 0.20219 (13) | 0.0452 (6) | |
N3 | 0.1259 (5) | −0.08032 (11) | 0.38519 (17) | 0.0742 (10) | |
N4 | 0.2469 (3) | 0.23960 (8) | 0.65472 (12) | 0.0377 (6) | |
N5 | 0.4191 (3) | 0.23584 (9) | 0.67615 (14) | 0.0458 (6) | |
N6 | 0.1602 (5) | 0.17211 (10) | 0.86215 (17) | 0.0737 (10) | |
C1 | −0.1112 (4) | −0.01412 (9) | 0.12753 (14) | 0.0364 (6) | |
C2 | 0.0088 (4) | −0.03108 (9) | 0.09173 (14) | 0.0360 (6) | |
C3 | −0.0456 (4) | −0.04985 (10) | 0.02470 (16) | 0.0462 (8) | |
H3 | 0.0335 | −0.0605 | 0.0009 | 0.055* | |
C4 | −0.2076 (4) | −0.05297 (11) | −0.00607 (17) | 0.0522 (8) | |
H4 | −0.2396 | −0.0656 | −0.0502 | 0.063* | |
C5 | −0.3258 (4) | −0.03695 (10) | 0.02914 (17) | 0.0502 (8) | |
H5 | −0.4378 | −0.0389 | 0.0083 | 0.060* | |
C6 | −0.2794 (4) | −0.01817 (10) | 0.09448 (17) | 0.0473 (7) | |
H6 | −0.3610 | −0.0079 | 0.1173 | 0.057* | |
C7 | 0.1825 (4) | −0.03000 (9) | 0.11976 (14) | 0.0387 (7) | |
H7 | 0.2530 | −0.0421 | 0.0930 | 0.046* | |
C8 | 0.4607 (4) | 0.00776 (10) | 0.26090 (16) | 0.0428 (7) | |
C9 | 0.6424 (4) | 0.01234 (13) | 0.29193 (17) | 0.0559 (9) | |
H9A | 0.7032 | −0.0108 | 0.2728 | 0.067* | |
H9B | 0.6811 | 0.0414 | 0.2792 | 0.067* | |
C10 | 0.6527 (5) | −0.03257 (14) | 0.39440 (19) | 0.0617 (10) | |
C11 | 0.6270 (6) | −0.07250 (14) | 0.3586 (3) | 0.0907 (15) | |
H11 | 0.6226 | −0.0732 | 0.3108 | 0.109* | |
C12 | 0.6077 (8) | −0.11176 (17) | 0.3942 (3) | 0.125 (2) | |
H12 | 0.5885 | −0.1388 | 0.3699 | 0.150* | |
C13 | 0.6166 (9) | −0.1112 (2) | 0.4647 (4) | 0.133 (2) | |
H13 | 0.6082 | −0.1379 | 0.4885 | 0.159* | |
C14 | 0.6376 (8) | −0.0716 (2) | 0.4999 (3) | 0.114 (2) | |
H14 | 0.6396 | −0.0710 | 0.5475 | 0.137* | |
C15 | 0.6558 (6) | −0.03274 (18) | 0.4655 (2) | 0.0864 (13) | |
H15 | 0.6706 | −0.0058 | 0.4900 | 0.104* | |
C16 | 0.1236 (5) | −0.04281 (12) | 0.35074 (18) | 0.0644 (10) | |
H16 | 0.1132 | −0.0162 | 0.3744 | 0.077* | |
C17 | 0.1038 (9) | −0.0818 (2) | 0.4572 (3) | 0.135 (2) | |
H17A | 0.0783 | −0.0522 | 0.4716 | 0.202* | |
H17B | 0.2043 | −0.0923 | 0.4869 | 0.202* | |
H17C | 0.0143 | −0.1019 | 0.4605 | 0.202* | |
C18 | 0.1495 (9) | −0.12265 (15) | 0.3529 (3) | 0.127 (2) | |
H18A | 0.1936 | −0.1174 | 0.3119 | 0.191* | |
H18B | 0.0448 | −0.1379 | 0.3402 | 0.191* | |
H18C | 0.2257 | −0.1408 | 0.3851 | 0.191* | |
C19 | 0.0761 (4) | 0.10493 (9) | 0.19225 (15) | 0.0409 (7) | |
C20 | 0.0055 (4) | 0.11584 (10) | 0.24801 (16) | 0.0471 (8) | |
H20 | −0.0422 | 0.1442 | 0.2482 | 0.057* | |
C21 | 0.0002 (4) | 0.08759 (10) | 0.30420 (16) | 0.0422 (7) | |
C22 | 0.0799 (5) | 0.13943 (11) | 0.13568 (17) | 0.0570 (9) | |
H22A | 0.0537 | 0.1251 | 0.0909 | 0.086* | |
H22B | 0.1887 | 0.1525 | 0.1424 | 0.086* | |
H22C | −0.0003 | 0.1625 | 0.1379 | 0.086* | |
C23 | −0.0633 (5) | 0.10564 (13) | 0.36554 (18) | 0.0627 (10) | |
H23A | −0.1351 | 0.0838 | 0.3802 | 0.094* | |
H23B | −0.1241 | 0.1329 | 0.3523 | 0.094* | |
H23C | 0.0287 | 0.1117 | 0.4033 | 0.094* | |
C24 | −0.1124 (4) | 0.24255 (9) | 0.60311 (15) | 0.0392 (7) | |
C25 | 0.0039 (4) | 0.22469 (9) | 0.56624 (15) | 0.0400 (7) | |
C26 | −0.0535 (4) | 0.20631 (11) | 0.49897 (16) | 0.0525 (8) | |
H26 | 0.0234 | 0.1950 | 0.4746 | 0.063* | |
C27 | −0.2166 (5) | 0.20472 (13) | 0.46917 (18) | 0.0628 (10) | |
H27 | −0.2516 | 0.1928 | 0.4247 | 0.075* | |
C28 | −0.3316 (5) | 0.22112 (13) | 0.50594 (19) | 0.0618 (10) | |
H28 | −0.4443 | 0.2196 | 0.4859 | 0.074* | |
C29 | −0.2821 (4) | 0.23964 (11) | 0.57143 (17) | 0.0522 (8) | |
H29 | −0.3615 | 0.2503 | 0.5950 | 0.063* | |
C30 | 0.1787 (4) | 0.22354 (9) | 0.59428 (15) | 0.0419 (7) | |
H30 | 0.2472 | 0.2105 | 0.5675 | 0.050* | |
C31 | 0.4632 (4) | 0.25672 (10) | 0.73616 (16) | 0.0440 (7) | |
C32 | 0.6475 (4) | 0.25933 (13) | 0.76527 (17) | 0.0569 (9) | |
H32A | 0.7028 | 0.2355 | 0.7450 | 0.068* | |
H32B | 0.6892 | 0.2878 | 0.7519 | 0.068* | |
C33 | 0.6718 (4) | 0.21429 (11) | 0.86799 (17) | 0.0512 (8) | |
C34 | 0.7191 (5) | 0.21195 (14) | 0.93993 (19) | 0.0674 (10) | |
H34 | 0.7596 | 0.2375 | 0.9651 | 0.081* | |
C35 | 0.7072 (6) | 0.17283 (16) | 0.9742 (2) | 0.0859 (14) | |
H35 | 0.7386 | 0.1720 | 1.0226 | 0.103* | |
C36 | 0.6493 (7) | 0.13450 (15) | 0.9383 (2) | 0.0927 (15) | |
H36 | 0.6412 | 0.1078 | 0.9621 | 0.111* | |
C37 | 0.6034 (6) | 0.13592 (14) | 0.8667 (2) | 0.0878 (14) | |
H37 | 0.5650 | 0.1100 | 0.8421 | 0.105* | |
C38 | 0.6139 (5) | 0.17554 (13) | 0.8310 (2) | 0.0699 (11) | |
H38 | 0.5824 | 0.1763 | 0.7826 | 0.084* | |
C39 | 0.1714 (5) | 0.20834 (11) | 0.82657 (19) | 0.0560 (9) | |
H39 | 0.2174 | 0.2337 | 0.8510 | 0.067* | |
C40 | 0.0993 (8) | 0.1313 (2) | 0.8257 (3) | 0.146 (2)* | |
H40A | 0.1132 | 0.1331 | 0.7783 | 0.219* | |
H40B | −0.0163 | 0.1277 | 0.8263 | 0.219* | |
H40C | 0.1606 | 0.1061 | 0.8483 | 0.219* | |
C41 | 0.2119 (8) | 0.16899 (16) | 0.9379 (2) | 0.121 (2) | |
H41A | 0.2485 | 0.1980 | 0.9565 | 0.181* | |
H41B | 0.3014 | 0.1478 | 0.9496 | 0.181* | |
H41C | 0.1200 | 0.1591 | 0.9573 | 0.181* | |
C42 | 0.0902 (4) | 0.35901 (10) | 0.67787 (16) | 0.0423 (7) | |
C43 | 0.0126 (4) | 0.36749 (10) | 0.73319 (17) | 0.0479 (8) | |
H43 | −0.0369 | 0.3955 | 0.7345 | 0.057* | |
C44 | 0.0030 (4) | 0.33766 (10) | 0.78650 (15) | 0.0401 (7) | |
C45 | 0.1004 (5) | 0.39595 (11) | 0.62685 (18) | 0.0642 (10) | |
H45A | 0.0559 | 0.3855 | 0.5804 | 0.096* | |
H45B | 0.2144 | 0.4046 | 0.6305 | 0.096* | |
H45C | 0.0375 | 0.4214 | 0.6370 | 0.096* | |
C46 | −0.0675 (4) | 0.35322 (12) | 0.84769 (17) | 0.0563 (9) | |
H46A | −0.1312 | 0.3294 | 0.8623 | 0.084* | |
H46B | −0.1378 | 0.3788 | 0.8342 | 0.084* | |
H46C | 0.0217 | 0.3614 | 0.8855 | 0.084* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0390 (2) | 0.03164 (19) | 0.0353 (2) | 0.00023 (17) | 0.01296 (16) | −0.00097 (16) |
Co2 | 0.0400 (2) | 0.02991 (19) | 0.0346 (2) | 0.00004 (17) | 0.00769 (16) | 0.00003 (16) |
O1 | 0.0397 (12) | 0.0534 (12) | 0.0443 (11) | −0.0011 (10) | 0.0156 (9) | −0.0106 (10) |
O2 | 0.0348 (11) | 0.0408 (11) | 0.0426 (11) | −0.0001 (9) | 0.0086 (9) | 0.0021 (9) |
O3 | 0.0565 (15) | 0.0676 (16) | 0.0515 (13) | −0.0054 (13) | 0.0008 (11) | 0.0015 (12) |
O4 | 0.0634 (16) | 0.0443 (12) | 0.0509 (13) | −0.0029 (11) | 0.0210 (11) | 0.0068 (10) |
O5 | 0.0504 (13) | 0.0345 (10) | 0.0409 (11) | 0.0040 (9) | 0.0152 (9) | 0.0022 (9) |
O6 | 0.0524 (14) | 0.0461 (12) | 0.0370 (11) | 0.0020 (10) | 0.0162 (10) | −0.0053 (9) |
O7 | 0.0428 (13) | 0.0536 (12) | 0.0405 (11) | 0.0003 (10) | 0.0104 (9) | −0.0075 (10) |
O8 | 0.0364 (11) | 0.0364 (10) | 0.0373 (10) | −0.0015 (9) | 0.0057 (9) | 0.0033 (8) |
O9 | 0.0540 (15) | 0.0603 (14) | 0.0514 (13) | −0.0056 (12) | −0.0004 (11) | 0.0024 (11) |
O10 | 0.0625 (15) | 0.0338 (10) | 0.0461 (12) | −0.0060 (10) | 0.0107 (11) | 0.0041 (9) |
O11 | 0.0518 (13) | 0.0337 (10) | 0.0391 (10) | 0.0034 (9) | 0.0115 (9) | 0.0051 (9) |
O12 | 0.0481 (13) | 0.0393 (11) | 0.0358 (10) | 0.0054 (10) | 0.0083 (9) | −0.0027 (9) |
N1 | 0.0369 (14) | 0.0325 (12) | 0.0388 (13) | 0.0017 (11) | 0.0134 (10) | 0.0014 (10) |
N2 | 0.0363 (15) | 0.0512 (15) | 0.0490 (15) | 0.0044 (13) | 0.0109 (11) | −0.0010 (13) |
N3 | 0.091 (3) | 0.072 (2) | 0.0620 (19) | −0.0075 (19) | 0.0203 (18) | 0.0231 (17) |
N4 | 0.0398 (15) | 0.0364 (12) | 0.0379 (13) | 0.0002 (11) | 0.0102 (11) | 0.0008 (10) |
N5 | 0.0349 (15) | 0.0537 (15) | 0.0495 (15) | 0.0028 (12) | 0.0105 (12) | 0.0004 (13) |
N6 | 0.101 (3) | 0.0501 (17) | 0.072 (2) | 0.0030 (18) | 0.0215 (19) | 0.0235 (16) |
C1 | 0.0411 (17) | 0.0290 (13) | 0.0397 (15) | −0.0033 (13) | 0.0100 (12) | 0.0014 (12) |
C2 | 0.0417 (18) | 0.0304 (13) | 0.0387 (15) | 0.0010 (12) | 0.0143 (13) | 0.0013 (12) |
C3 | 0.056 (2) | 0.0411 (16) | 0.0440 (17) | −0.0031 (15) | 0.0157 (15) | −0.0060 (14) |
C4 | 0.063 (2) | 0.0455 (17) | 0.0456 (18) | −0.0049 (17) | 0.0052 (16) | −0.0071 (15) |
C5 | 0.046 (2) | 0.0441 (17) | 0.0553 (19) | −0.0045 (15) | −0.0002 (16) | −0.0008 (15) |
C6 | 0.0438 (19) | 0.0433 (16) | 0.0566 (19) | 0.0000 (15) | 0.0140 (15) | −0.0028 (15) |
C7 | 0.0464 (19) | 0.0350 (14) | 0.0392 (15) | 0.0039 (13) | 0.0195 (13) | −0.0005 (13) |
C8 | 0.0394 (18) | 0.0434 (16) | 0.0456 (17) | −0.0028 (14) | 0.0088 (14) | 0.0106 (14) |
C9 | 0.045 (2) | 0.068 (2) | 0.0530 (19) | −0.0039 (17) | 0.0064 (15) | 0.0049 (18) |
C10 | 0.049 (2) | 0.073 (2) | 0.060 (2) | 0.0099 (19) | 0.0030 (17) | 0.015 (2) |
C11 | 0.120 (4) | 0.065 (3) | 0.079 (3) | 0.016 (3) | 0.003 (3) | 0.012 (2) |
C12 | 0.160 (6) | 0.066 (3) | 0.133 (5) | 0.017 (3) | −0.003 (5) | 0.014 (3) |
C13 | 0.175 (7) | 0.094 (4) | 0.131 (5) | 0.021 (4) | 0.038 (5) | 0.055 (4) |
C14 | 0.128 (5) | 0.134 (5) | 0.086 (4) | 0.022 (4) | 0.035 (3) | 0.047 (4) |
C15 | 0.085 (3) | 0.107 (4) | 0.069 (3) | 0.017 (3) | 0.019 (2) | 0.014 (3) |
C16 | 0.087 (3) | 0.054 (2) | 0.054 (2) | 0.000 (2) | 0.019 (2) | 0.0126 (18) |
C17 | 0.217 (8) | 0.120 (5) | 0.077 (3) | 0.009 (5) | 0.053 (4) | 0.039 (3) |
C18 | 0.211 (7) | 0.059 (3) | 0.112 (4) | −0.013 (4) | 0.033 (5) | 0.016 (3) |
C19 | 0.0404 (18) | 0.0345 (15) | 0.0434 (16) | 0.0010 (13) | −0.0016 (13) | −0.0020 (13) |
C20 | 0.0468 (19) | 0.0408 (16) | 0.0526 (19) | 0.0108 (15) | 0.0076 (15) | −0.0094 (15) |
C21 | 0.0328 (17) | 0.0470 (17) | 0.0451 (17) | −0.0001 (14) | 0.0043 (13) | −0.0169 (14) |
C22 | 0.072 (3) | 0.0409 (17) | 0.055 (2) | 0.0096 (17) | 0.0059 (17) | 0.0093 (15) |
C23 | 0.061 (2) | 0.075 (2) | 0.055 (2) | 0.004 (2) | 0.0184 (18) | −0.0249 (19) |
C24 | 0.0423 (18) | 0.0352 (14) | 0.0392 (15) | −0.0027 (13) | 0.0060 (13) | 0.0001 (13) |
C25 | 0.0451 (19) | 0.0349 (14) | 0.0395 (16) | −0.0028 (13) | 0.0076 (13) | −0.0022 (13) |
C26 | 0.058 (2) | 0.0550 (19) | 0.0458 (18) | −0.0008 (17) | 0.0142 (16) | −0.0111 (16) |
C27 | 0.065 (3) | 0.069 (2) | 0.0489 (19) | −0.005 (2) | −0.0024 (18) | −0.0167 (18) |
C28 | 0.046 (2) | 0.073 (2) | 0.060 (2) | −0.0012 (18) | −0.0026 (17) | −0.0126 (19) |
C29 | 0.041 (2) | 0.061 (2) | 0.0527 (19) | −0.0023 (16) | 0.0058 (15) | −0.0070 (16) |
C30 | 0.0488 (19) | 0.0388 (15) | 0.0404 (16) | −0.0001 (14) | 0.0148 (14) | −0.0015 (13) |
C31 | 0.0425 (19) | 0.0426 (16) | 0.0461 (17) | −0.0036 (14) | 0.0075 (14) | 0.0122 (14) |
C32 | 0.044 (2) | 0.074 (2) | 0.0506 (19) | −0.0045 (18) | 0.0049 (15) | 0.0070 (18) |
C33 | 0.047 (2) | 0.0549 (19) | 0.0490 (18) | 0.0084 (16) | 0.0025 (15) | 0.0022 (16) |
C34 | 0.073 (3) | 0.073 (2) | 0.055 (2) | 0.009 (2) | 0.0090 (19) | −0.006 (2) |
C35 | 0.112 (4) | 0.088 (3) | 0.057 (2) | 0.025 (3) | 0.017 (2) | 0.017 (2) |
C36 | 0.145 (5) | 0.060 (2) | 0.074 (3) | 0.020 (3) | 0.024 (3) | 0.013 (2) |
C37 | 0.123 (4) | 0.051 (2) | 0.084 (3) | 0.017 (2) | 0.007 (3) | −0.005 (2) |
C38 | 0.087 (3) | 0.061 (2) | 0.057 (2) | 0.017 (2) | 0.003 (2) | 0.0049 (19) |
C39 | 0.076 (3) | 0.0382 (17) | 0.059 (2) | 0.0046 (17) | 0.0253 (19) | 0.0084 (16) |
C41 | 0.215 (7) | 0.089 (3) | 0.071 (3) | 0.035 (4) | 0.058 (4) | 0.041 (3) |
C42 | 0.0420 (18) | 0.0364 (15) | 0.0437 (17) | 0.0008 (13) | −0.0025 (14) | 0.0032 (13) |
C43 | 0.049 (2) | 0.0347 (15) | 0.0565 (19) | 0.0121 (14) | 0.0032 (15) | −0.0016 (15) |
C44 | 0.0312 (16) | 0.0436 (16) | 0.0414 (16) | 0.0021 (13) | −0.0022 (12) | −0.0088 (13) |
C45 | 0.082 (3) | 0.0465 (19) | 0.062 (2) | 0.0101 (19) | 0.010 (2) | 0.0176 (17) |
C46 | 0.056 (2) | 0.063 (2) | 0.0483 (18) | 0.0117 (18) | 0.0071 (16) | −0.0142 (17) |
Co1—N1 | 1.861 (2) | C15—H15 | 0.9300 |
Co1—O1 | 1.869 (2) | C16—H16 | 0.9300 |
Co1—O5 | 1.8749 (19) | C17—H17A | 0.9600 |
Co1—O2 | 1.893 (2) | C17—H17B | 0.9600 |
Co1—O6 | 1.9035 (19) | C17—H17C | 0.9600 |
Co1—O4 | 1.951 (2) | C18—H18A | 0.9600 |
Co2—N4 | 1.858 (2) | C18—H18B | 0.9600 |
Co2—O7 | 1.867 (2) | C18—H18C | 0.9600 |
Co2—O11 | 1.8754 (19) | C19—C20 | 1.377 (4) |
Co2—O8 | 1.8966 (19) | C19—C22 | 1.515 (4) |
Co2—O12 | 1.906 (2) | C20—C21 | 1.393 (4) |
Co2—O10 | 1.9396 (19) | C20—H20 | 0.9300 |
O1—C1 | 1.312 (3) | C21—C23 | 1.505 (4) |
O2—C8 | 1.278 (4) | C22—H22A | 0.9600 |
O3—C10 | 1.366 (4) | C22—H22B | 0.9600 |
O3—C9 | 1.431 (4) | C22—H22C | 0.9600 |
O4—C16 | 1.231 (4) | C23—H23A | 0.9600 |
O5—C19 | 1.276 (3) | C23—H23B | 0.9600 |
O6—C21 | 1.264 (4) | C23—H23C | 0.9600 |
O7—C24 | 1.322 (3) | C24—C29 | 1.409 (4) |
O8—C31 | 1.276 (4) | C24—C25 | 1.415 (4) |
O9—C33 | 1.359 (4) | C25—C26 | 1.415 (4) |
O9—C32 | 1.430 (4) | C25—C30 | 1.430 (4) |
O10—C39 | 1.242 (4) | C26—C27 | 1.350 (5) |
O11—C42 | 1.273 (3) | C26—H26 | 0.9300 |
O12—C44 | 1.273 (3) | C27—C28 | 1.390 (5) |
N1—C7 | 1.286 (3) | C27—H27 | 0.9300 |
N1—N2 | 1.397 (3) | C28—C29 | 1.379 (5) |
N2—C8 | 1.314 (4) | C28—H28 | 0.9300 |
N3—C16 | 1.302 (4) | C29—H29 | 0.9300 |
N3—C18 | 1.440 (6) | C30—H30 | 0.9300 |
N3—C17 | 1.460 (5) | C31—C32 | 1.508 (4) |
N4—C30 | 1.293 (4) | C32—H32A | 0.9700 |
N4—N5 | 1.396 (3) | C32—H32B | 0.9700 |
N5—C31 | 1.313 (4) | C33—C34 | 1.385 (5) |
N6—C39 | 1.297 (4) | C33—C38 | 1.392 (5) |
N6—C40 | 1.444 (7) | C34—C35 | 1.357 (6) |
N6—C41 | 1.459 (5) | C34—H34 | 0.9300 |
C1—C6 | 1.407 (4) | C35—C36 | 1.372 (6) |
C1—C2 | 1.416 (4) | C35—H35 | 0.9300 |
C2—C3 | 1.412 (4) | C36—C37 | 1.376 (6) |
C2—C7 | 1.422 (4) | C36—H36 | 0.9300 |
C3—C4 | 1.348 (4) | C37—C38 | 1.381 (6) |
C3—H3 | 0.9300 | C37—H37 | 0.9300 |
C4—C5 | 1.387 (5) | C38—H38 | 0.9300 |
C4—H4 | 0.9300 | C39—H39 | 0.9300 |
C5—C6 | 1.377 (4) | C40—H40A | 0.9600 |
C5—H5 | 0.9300 | C40—H40B | 0.9600 |
C6—H6 | 0.9300 | C40—H40C | 0.9600 |
C7—H7 | 0.9300 | C41—H41A | 0.9600 |
C8—C9 | 1.499 (4) | C41—H41B | 0.9600 |
C9—H9A | 0.9700 | C41—H41C | 0.9600 |
C9—H9B | 0.9700 | C42—C43 | 1.389 (4) |
C10—C11 | 1.373 (6) | C42—C45 | 1.499 (4) |
C10—C15 | 1.387 (5) | C43—C44 | 1.385 (4) |
C11—C12 | 1.386 (7) | C43—H43 | 0.9300 |
C11—H11 | 0.9300 | C44—C46 | 1.507 (4) |
C12—C13 | 1.368 (8) | C45—H45A | 0.9600 |
C12—H12 | 0.9300 | C45—H45B | 0.9600 |
C13—C14 | 1.359 (8) | C45—H45C | 0.9600 |
C13—H13 | 0.9300 | C46—H46A | 0.9600 |
C14—C15 | 1.361 (7) | C46—H46B | 0.9600 |
C14—H14 | 0.9300 | C46—H46C | 0.9600 |
N1—Co1—O1 | 96.28 (9) | H17B—C17—H17C | 109.5 |
N1—Co1—O5 | 86.46 (9) | N3—C18—H18A | 109.5 |
O1—Co1—O5 | 89.84 (9) | N3—C18—H18B | 109.5 |
N1—Co1—O2 | 82.90 (9) | H18A—C18—H18B | 109.5 |
O1—Co1—O2 | 177.76 (9) | N3—C18—H18C | 109.5 |
O5—Co1—O2 | 92.19 (9) | H18A—C18—H18C | 109.5 |
N1—Co1—O6 | 173.36 (10) | H18B—C18—H18C | 109.5 |
O1—Co1—O6 | 89.93 (9) | O5—C19—C20 | 125.6 (3) |
O5—Co1—O6 | 95.92 (9) | O5—C19—C22 | 114.6 (3) |
O2—Co1—O6 | 90.80 (9) | C20—C19—C22 | 119.7 (3) |
N1—Co1—O4 | 87.39 (10) | C19—C20—C21 | 124.9 (3) |
O1—Co1—O4 | 88.98 (9) | C19—C20—H20 | 117.6 |
O5—Co1—O4 | 173.57 (9) | C21—C20—H20 | 117.6 |
O2—Co1—O4 | 88.91 (9) | O6—C21—C20 | 125.2 (3) |
O6—Co1—O4 | 90.40 (9) | O6—C21—C23 | 115.6 (3) |
N4—Co2—O7 | 96.11 (10) | C20—C21—C23 | 119.2 (3) |
N4—Co2—O11 | 87.48 (9) | C19—C22—H22A | 109.5 |
O7—Co2—O11 | 89.81 (9) | C19—C22—H22B | 109.5 |
N4—Co2—O8 | 82.60 (10) | H22A—C22—H22B | 109.5 |
O7—Co2—O8 | 178.12 (9) | C19—C22—H22C | 109.5 |
O11—Co2—O8 | 91.49 (8) | H22A—C22—H22C | 109.5 |
N4—Co2—O12 | 173.23 (10) | H22B—C22—H22C | 109.5 |
O7—Co2—O12 | 89.72 (9) | C21—C23—H23A | 109.5 |
O11—Co2—O12 | 95.99 (9) | C21—C23—H23B | 109.5 |
O8—Co2—O12 | 91.49 (9) | H23A—C23—H23B | 109.5 |
N4—Co2—O10 | 88.22 (10) | C21—C23—H23C | 109.5 |
O7—Co2—O10 | 88.68 (9) | H23A—C23—H23C | 109.5 |
O11—Co2—O10 | 175.27 (9) | H23B—C23—H23C | 109.5 |
O8—Co2—O10 | 89.91 (9) | O7—C24—C29 | 117.2 (3) |
O12—Co2—O10 | 88.49 (9) | O7—C24—C25 | 125.1 (3) |
C1—O1—Co1 | 124.40 (19) | C29—C24—C25 | 117.7 (3) |
C8—O2—Co1 | 109.99 (18) | C26—C25—C24 | 119.3 (3) |
C10—O3—C9 | 118.1 (3) | C26—C25—C30 | 117.7 (3) |
C16—O4—Co1 | 123.8 (2) | C24—C25—C30 | 123.0 (3) |
C19—O5—Co1 | 123.6 (2) | C27—C26—C25 | 121.9 (3) |
C21—O6—Co1 | 123.8 (2) | C27—C26—H26 | 119.1 |
C24—O7—Co2 | 124.7 (2) | C25—C26—H26 | 119.1 |
C31—O8—Co2 | 110.01 (18) | C26—C27—C28 | 119.1 (3) |
C33—O9—C32 | 118.0 (3) | C26—C27—H27 | 120.5 |
C39—O10—Co2 | 120.1 (2) | C28—C27—H27 | 120.5 |
C42—O11—Co2 | 123.5 (2) | C29—C28—C27 | 121.3 (3) |
C44—O12—Co2 | 123.55 (19) | C29—C28—H28 | 119.3 |
C7—N1—N2 | 119.1 (2) | C27—C28—H28 | 119.3 |
C7—N1—Co1 | 126.2 (2) | C28—C29—C24 | 120.7 (3) |
N2—N1—Co1 | 114.58 (17) | C28—C29—H29 | 119.6 |
C8—N2—N1 | 108.2 (2) | C24—C29—H29 | 119.6 |
C16—N3—C18 | 120.7 (4) | N4—C30—C25 | 123.7 (3) |
C16—N3—C17 | 122.4 (4) | N4—C30—H30 | 118.1 |
C18—N3—C17 | 116.9 (4) | C25—C30—H30 | 118.1 |
C30—N4—N5 | 117.9 (3) | O8—C31—N5 | 124.4 (3) |
C30—N4—Co2 | 127.1 (2) | O8—C31—C32 | 119.8 (3) |
N5—N4—Co2 | 115.03 (18) | N5—C31—C32 | 115.7 (3) |
C31—N5—N4 | 107.9 (3) | O9—C32—C31 | 112.6 (3) |
C39—N6—C40 | 119.2 (4) | O9—C32—H32A | 109.1 |
C39—N6—C41 | 124.1 (4) | C31—C32—H32A | 109.1 |
C40—N6—C41 | 116.6 (4) | O9—C32—H32B | 109.1 |
O1—C1—C6 | 117.6 (3) | C31—C32—H32B | 109.1 |
O1—C1—C2 | 124.9 (3) | H32A—C32—H32B | 107.8 |
C6—C1—C2 | 117.5 (3) | O9—C33—C34 | 115.6 (3) |
C3—C2—C1 | 118.8 (3) | O9—C33—C38 | 125.6 (3) |
C3—C2—C7 | 117.9 (3) | C34—C33—C38 | 118.8 (3) |
C1—C2—C7 | 123.2 (3) | C35—C34—C33 | 120.9 (4) |
C4—C3—C2 | 122.5 (3) | C35—C34—H34 | 119.6 |
C4—C3—H3 | 118.7 | C33—C34—H34 | 119.6 |
C2—C3—H3 | 118.7 | C34—C35—C36 | 120.7 (4) |
C3—C4—C5 | 118.9 (3) | C34—C35—H35 | 119.6 |
C3—C4—H4 | 120.5 | C36—C35—H35 | 119.6 |
C5—C4—H4 | 120.5 | C35—C36—C37 | 119.4 (4) |
C6—C5—C4 | 120.9 (3) | C35—C36—H36 | 120.3 |
C6—C5—H5 | 119.6 | C37—C36—H36 | 120.3 |
C4—C5—H5 | 119.6 | C36—C37—C38 | 120.6 (4) |
C5—C6—C1 | 121.4 (3) | C36—C37—H37 | 119.7 |
C5—C6—H6 | 119.3 | C38—C37—H37 | 119.7 |
C1—C6—H6 | 119.3 | C37—C38—C33 | 119.6 (4) |
N1—C7—C2 | 124.3 (3) | C37—C38—H38 | 120.2 |
N1—C7—H7 | 117.9 | C33—C38—H38 | 120.2 |
C2—C7—H7 | 117.9 | O10—C39—N6 | 125.0 (3) |
O2—C8—N2 | 124.2 (3) | O10—C39—H39 | 117.5 |
O2—C8—C9 | 119.1 (3) | N6—C39—H39 | 117.5 |
N2—C8—C9 | 116.6 (3) | N6—C40—H40A | 109.5 |
O3—C9—C8 | 111.8 (3) | N6—C40—H40B | 109.5 |
O3—C9—H9A | 109.3 | H40A—C40—H40B | 109.5 |
C8—C9—H9A | 109.3 | N6—C40—H40C | 109.5 |
O3—C9—H9B | 109.3 | H40A—C40—H40C | 109.5 |
C8—C9—H9B | 109.3 | H40B—C40—H40C | 109.5 |
H9A—C9—H9B | 107.9 | N6—C41—H41A | 109.5 |
O3—C10—C11 | 125.8 (4) | N6—C41—H41B | 109.5 |
O3—C10—C15 | 115.6 (4) | H41A—C41—H41B | 109.5 |
C11—C10—C15 | 118.6 (4) | N6—C41—H41C | 109.5 |
C10—C11—C12 | 119.5 (5) | H41A—C41—H41C | 109.5 |
C10—C11—H11 | 120.3 | H41B—C41—H41C | 109.5 |
C12—C11—H11 | 120.3 | O11—C42—C43 | 125.4 (3) |
C13—C12—C11 | 120.7 (6) | O11—C42—C45 | 115.6 (3) |
C13—C12—H12 | 119.6 | C43—C42—C45 | 119.0 (3) |
C11—C12—H12 | 119.6 | C44—C43—C42 | 125.4 (3) |
C14—C13—C12 | 119.8 (6) | C44—C43—H43 | 117.3 |
C14—C13—H13 | 120.1 | C42—C43—H43 | 117.3 |
C12—C13—H13 | 120.1 | O12—C44—C43 | 124.7 (3) |
C13—C14—C15 | 120.0 (5) | O12—C44—C46 | 115.7 (3) |
C13—C14—H14 | 120.0 | C43—C44—C46 | 119.6 (3) |
C15—C14—H14 | 120.0 | C42—C45—H45A | 109.5 |
C14—C15—C10 | 121.3 (5) | C42—C45—H45B | 109.5 |
C14—C15—H15 | 119.4 | H45A—C45—H45B | 109.5 |
C10—C15—H15 | 119.4 | C42—C45—H45C | 109.5 |
O4—C16—N3 | 124.7 (4) | H45A—C45—H45C | 109.5 |
O4—C16—H16 | 117.6 | H45B—C45—H45C | 109.5 |
N3—C16—H16 | 117.6 | C44—C46—H46A | 109.5 |
N3—C17—H17A | 109.5 | C44—C46—H46B | 109.5 |
N3—C17—H17B | 109.5 | H46A—C46—H46B | 109.5 |
H17A—C17—H17B | 109.5 | C44—C46—H46C | 109.5 |
N3—C17—H17C | 109.5 | H46A—C46—H46C | 109.5 |
H17A—C17—H17C | 109.5 | H46B—C46—H46C | 109.5 |
N1—Co1—O1—C1 | −8.9 (2) | C2—C3—C4—C5 | 0.3 (5) |
O5—Co1—O1—C1 | 77.6 (2) | C3—C4—C5—C6 | −0.1 (5) |
O2—Co1—O1—C1 | −77 (2) | C4—C5—C6—C1 | 0.7 (5) |
O6—Co1—O1—C1 | 173.5 (2) | O1—C1—C6—C5 | 179.7 (3) |
O4—Co1—O1—C1 | −96.1 (2) | C2—C1—C6—C5 | −1.5 (4) |
N1—Co1—O2—C8 | −1.88 (19) | N2—N1—C7—C2 | 179.0 (2) |
O1—Co1—O2—C8 | 67 (2) | Co1—N1—C7—C2 | −5.3 (4) |
O5—Co1—O2—C8 | −88.03 (19) | C3—C2—C7—N1 | 179.1 (3) |
O6—Co1—O2—C8 | 176.01 (19) | C1—C2—C7—N1 | −0.5 (4) |
O4—Co1—O2—C8 | 85.62 (19) | Co1—O2—C8—N2 | 1.2 (4) |
N1—Co1—O4—C16 | 155.5 (3) | Co1—O2—C8—C9 | 178.6 (2) |
O1—Co1—O4—C16 | −108.2 (3) | N1—N2—C8—O2 | 0.7 (4) |
O5—Co1—O4—C16 | 172.4 (8) | N1—N2—C8—C9 | −176.8 (2) |
O2—Co1—O4—C16 | 72.5 (3) | C10—O3—C9—C8 | 68.4 (4) |
O6—Co1—O4—C16 | −18.3 (3) | O2—C8—C9—O3 | 41.5 (4) |
N1—Co1—O5—C19 | 175.5 (2) | N2—C8—C9—O3 | −140.8 (3) |
O1—Co1—O5—C19 | 79.2 (2) | C9—O3—C10—C11 | 11.6 (6) |
O2—Co1—O5—C19 | −101.7 (2) | C9—O3—C10—C15 | −168.2 (3) |
O6—Co1—O5—C19 | −10.7 (2) | O3—C10—C11—C12 | 179.1 (4) |
O4—Co1—O5—C19 | 158.6 (8) | C15—C10—C11—C12 | −1.0 (7) |
N1—Co1—O6—C21 | 116.4 (8) | C10—C11—C12—C13 | −1.0 (9) |
O1—Co1—O6—C21 | −84.2 (2) | C11—C12—C13—C14 | 2.8 (11) |
O5—Co1—O6—C21 | 5.7 (2) | C12—C13—C14—C15 | −2.4 (11) |
O2—Co1—O6—C21 | 97.9 (2) | C13—C14—C15—C10 | 0.3 (9) |
O4—Co1—O6—C21 | −173.1 (2) | O3—C10—C15—C14 | −178.7 (4) |
N4—Co2—O7—C24 | −6.2 (2) | C11—C10—C15—C14 | 1.4 (7) |
O11—Co2—O7—C24 | 81.3 (2) | Co1—O4—C16—N3 | −178.1 (3) |
O8—Co2—O7—C24 | −53 (3) | C18—N3—C16—O4 | 2.9 (7) |
O12—Co2—O7—C24 | 177.3 (2) | C17—N3—C16—O4 | −176.6 (4) |
O10—Co2—O7—C24 | −94.2 (2) | Co1—O5—C19—C20 | 9.2 (4) |
N4—Co2—O8—C31 | −1.66 (18) | Co1—O5—C19—C22 | −172.6 (2) |
O7—Co2—O8—C31 | 45 (3) | O5—C19—C20—C21 | 0.6 (5) |
O11—Co2—O8—C31 | −88.93 (19) | C22—C19—C20—C21 | −177.6 (3) |
O12—Co2—O8—C31 | 175.04 (19) | Co1—O6—C21—C20 | 1.4 (4) |
O10—Co2—O8—C31 | 86.55 (19) | Co1—O6—C21—C23 | −178.1 (2) |
N4—Co2—O10—C39 | 130.0 (3) | C19—C20—C21—O6 | −6.4 (5) |
O7—Co2—O10—C39 | −133.8 (3) | C19—C20—C21—C23 | 173.1 (3) |
O11—Co2—O10—C39 | 154.7 (11) | Co2—O7—C24—C29 | −178.3 (2) |
O8—Co2—O10—C39 | 47.4 (3) | Co2—O7—C24—C25 | 4.1 (4) |
O12—Co2—O10—C39 | −44.1 (3) | O7—C24—C25—C26 | 179.8 (3) |
N4—Co2—O11—C42 | 173.4 (2) | C29—C24—C25—C26 | 2.2 (4) |
O7—Co2—O11—C42 | 77.2 (2) | O7—C24—C25—C30 | 0.9 (5) |
O8—Co2—O11—C42 | −104.1 (2) | C29—C24—C25—C30 | −176.7 (3) |
O12—Co2—O11—C42 | −12.4 (2) | C24—C25—C26—C27 | −0.9 (5) |
O10—Co2—O11—C42 | 148.7 (11) | C30—C25—C26—C27 | 178.0 (3) |
N4—Co2—O12—C44 | 131.4 (8) | C25—C26—C27—C28 | −0.8 (6) |
O7—Co2—O12—C44 | −79.0 (2) | C26—C27—C28—C29 | 1.2 (6) |
O11—Co2—O12—C44 | 10.8 (2) | C27—C28—C29—C24 | 0.1 (6) |
O8—Co2—O12—C44 | 102.4 (2) | O7—C24—C29—C28 | −179.6 (3) |
O10—Co2—O12—C44 | −167.7 (2) | C25—C24—C29—C28 | −1.8 (5) |
O1—Co1—N1—C7 | 8.6 (2) | N5—N4—C30—C25 | 179.3 (3) |
O5—Co1—N1—C7 | −80.8 (2) | Co2—N4—C30—C25 | −2.5 (4) |
O2—Co1—N1—C7 | −173.5 (2) | C26—C25—C30—N4 | 179.3 (3) |
O6—Co1—N1—C7 | 168.0 (7) | C24—C25—C30—N4 | −1.8 (5) |
O4—Co1—N1—C7 | 97.3 (2) | Co2—O8—C31—N5 | 0.7 (4) |
O1—Co1—N1—N2 | −175.55 (18) | Co2—O8—C31—C32 | 177.3 (2) |
O5—Co1—N1—N2 | 95.01 (18) | N4—N5—C31—O8 | 1.2 (4) |
O2—Co1—N1—N2 | 2.36 (18) | N4—N5—C31—C32 | −175.6 (2) |
O6—Co1—N1—N2 | −16.2 (9) | C33—O9—C32—C31 | 72.5 (4) |
O4—Co1—N1—N2 | −86.87 (19) | O8—C31—C32—O9 | 39.5 (4) |
C7—N1—N2—C8 | 173.9 (2) | N5—C31—C32—O9 | −143.6 (3) |
Co1—N1—N2—C8 | −2.3 (3) | C32—O9—C33—C34 | 177.3 (3) |
O7—Co2—N4—C30 | 5.5 (3) | C32—O9—C33—C38 | −2.4 (5) |
O11—Co2—N4—C30 | −84.0 (2) | O9—C33—C34—C35 | 179.3 (4) |
O8—Co2—N4—C30 | −175.9 (3) | C38—C33—C34—C35 | −1.0 (6) |
O12—Co2—N4—C30 | 154.9 (7) | C33—C34—C35—C36 | 0.6 (7) |
O10—Co2—N4—C30 | 94.0 (2) | C34—C35—C36—C37 | 0.2 (8) |
O7—Co2—N4—N5 | −176.23 (19) | C35—C36—C37—C38 | −0.6 (8) |
O11—Co2—N4—N5 | 94.23 (19) | C36—C37—C38—C33 | 0.2 (7) |
O8—Co2—N4—N5 | 2.40 (18) | O9—C33—C38—C37 | −179.7 (4) |
O12—Co2—N4—N5 | −26.9 (9) | C34—C33—C38—C37 | 0.6 (6) |
O10—Co2—N4—N5 | −87.75 (19) | Co2—O10—C39—N6 | 177.2 (3) |
C30—N4—N5—C31 | 175.9 (3) | C40—N6—C39—O10 | 3.9 (7) |
Co2—N4—N5—C31 | −2.5 (3) | C41—N6—C39—O10 | −178.7 (4) |
Co1—O1—C1—C6 | −175.2 (2) | Co2—O11—C42—C43 | 7.7 (4) |
Co1—O1—C1—C2 | 6.1 (4) | Co2—O11—C42—C45 | −173.2 (2) |
O1—C1—C2—C3 | −179.6 (3) | O11—C42—C43—C44 | 3.3 (5) |
C6—C1—C2—C3 | 1.7 (4) | C45—C42—C43—C44 | −175.8 (3) |
O1—C1—C2—C7 | 0.1 (4) | Co2—O12—C44—C43 | −4.0 (4) |
C6—C1—C2—C7 | −178.6 (3) | Co2—O12—C44—C46 | 177.8 (2) |
C1—C2—C3—C4 | −1.2 (4) | C42—C43—C44—O12 | −5.2 (5) |
C7—C2—C3—C4 | 179.1 (3) | C42—C43—C44—C46 | 172.8 (3) |