Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802013181/ob6155sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802013181/ob6155Isup2.hkl |
CCDC reference: 193723
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.044
- wR factor = 0.102
- Data-to-parameter ratio = 18.7
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1999); program(s) used to refine structure: SHELXTL; molecular graphics: PLATON (Spek, 1990); software used to prepare material for publication: SHELXTL.
(C5H12N)[Co(C14H13NO3)2] | Z = 2 |
Mr = 631.59 | F(000) = 664 |
Triclinic, P1 | Dx = 1.388 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.130 (2) Å | Cell parameters from 965 reflections |
b = 11.778 (2) Å | θ = 2.5–25.8° |
c = 13.065 (3) Å | µ = 0.62 mm−1 |
α = 99.608 (4)° | T = 293 K |
β = 90.336 (5)° | Plate, dark red |
γ = 100.351 (4)° | 0.18 × 0.18 × 0.02 mm |
V = 1510.8 (5) Å3 |
Bruker SMART 1K CCD diffractometer | 7345 independent reflections |
Radiation source: fine-focus sealed tube | 4286 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
ω scans | θmax = 28.3°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→10 |
Tmin = 0.866, Tmax = 0.988 | k = −15→15 |
10784 measured reflections | l = −13→17 |
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) = 0.102 | H-atom parameters constrained |
S = 0.93 | w = 1/[σ2(Fo2) + (0.0433P)2] where P = (Fo2 + 2Fc2)/3 |
7345 reflections | (Δ/σ)max < 0.001 |
392 parameters | Δρmax = 0.23 e Å−3 |
0 restraints | Δρmin = −0.35 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. The crystal structure was solved by direct methods. Non-hydrogen atoms were first refined isotropically followed by anisotropic refinement by full matrix least-squares calculation based on F2. Hydrogen atoms were positioned geometrically and allowed to ride on their respective parent atoms. 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 | 0.5000 | 0.5000 | 0.0000 | 0.03210 (13) | |
Co2 | 1.0000 | 0.0000 | 0.0000 | 0.03259 (13) | |
N1 | 0.52068 (19) | 0.67069 (15) | 0.05492 (15) | 0.0333 (5) | |
N3 | −0.0514 (2) | 0.43878 (17) | 0.14092 (16) | 0.0442 (5) | |
H3A | −0.0716 | 0.3930 | 0.0785 | 0.053* | |
H3B | −0.0798 | 0.5066 | 0.1391 | 0.053* | |
N1' | 1.0848 (2) | 0.00669 (16) | 0.13937 (14) | 0.0344 (5) | |
O1 | 0.41735 (17) | 0.45598 (13) | 0.12239 (13) | 0.0404 (4) | |
O2 | 0.67372 (16) | 0.50953 (13) | 0.06079 (12) | 0.0375 (4) | |
O3 | 0.84844 (18) | 0.63830 (15) | 0.13790 (16) | 0.0541 (5) | |
O1' | 0.82220 (16) | −0.03795 (13) | 0.04718 (12) | 0.0376 (4) | |
O2' | 1.01584 (17) | −0.16147 (13) | −0.01968 (12) | 0.0371 (4) | |
O3' | 1.13613 (19) | −0.28116 (15) | 0.03653 (14) | 0.0491 (5) | |
C1 | 0.4992 (3) | 0.6328 (2) | 0.23650 (19) | 0.0394 (6) | |
C2 | 0.4744 (3) | 0.5118 (2) | 0.2130 (2) | 0.0401 (6) | |
C3 | 0.5113 (3) | 0.4465 (3) | 0.2878 (2) | 0.0541 (8) | |
H3 | 0.4921 | 0.3650 | 0.2741 | 0.065* | |
C4 | 0.5745 (3) | 0.5028 (3) | 0.3792 (2) | 0.0616 (9) | |
H4 | 0.5976 | 0.4588 | 0.4270 | 0.074* | |
C5 | 0.6060 (3) | 0.6263 (3) | 0.4036 (2) | 0.0540 (8) | |
C6 | 0.6755 (3) | 0.6850 (4) | 0.4977 (2) | 0.0776 (11) | |
H6 | 0.7024 | 0.6417 | 0.5447 | 0.093* | |
C7 | 0.7029 (4) | 0.8032 (4) | 0.5193 (3) | 0.0910 (13) | |
H7 | 0.7492 | 0.8406 | 0.5809 | 0.109* | |
C8 | 0.6624 (4) | 0.8697 (3) | 0.4503 (3) | 0.0876 (13) | |
H8 | 0.6804 | 0.9510 | 0.4668 | 0.105* | |
C9 | 0.5971 (3) | 0.8167 (3) | 0.3592 (2) | 0.0654 (9) | |
H9 | 0.5716 | 0.8627 | 0.3140 | 0.079* | |
C10 | 0.5665 (3) | 0.6931 (2) | 0.3311 (2) | 0.0464 (7) | |
C11 | 0.4503 (3) | 0.6919 (2) | 0.15499 (19) | 0.0383 (6) | |
H11A | 0.4638 | 0.7755 | 0.1804 | 0.046* | |
H11B | 0.3547 | 0.6637 | 0.1421 | 0.046* | |
C12 | 0.7360 (3) | 0.6146 (2) | 0.0945 (2) | 0.0380 (6) | |
C13 | 0.6678 (2) | 0.7120 (2) | 0.0730 (2) | 0.0405 (6) | |
H13A | 0.6842 | 0.7759 | 0.1315 | 0.049* | |
H13B | 0.7054 | 0.7412 | 0.0122 | 0.049* | |
C14 | 0.4689 (3) | 0.7390 (2) | −0.0176 (2) | 0.0420 (6) | |
H14A | 0.3740 | 0.7122 | −0.0298 | 0.063* | |
H14B | 0.5134 | 0.7282 | −0.0822 | 0.063* | |
H14C | 0.4859 | 0.8206 | 0.0125 | 0.063* | |
C100 | −0.1248 (3) | 0.3802 (2) | 0.2213 (2) | 0.0558 (8) | |
H10B | −0.1026 | 0.3031 | 0.2184 | 0.067* | |
H10A | −0.2207 | 0.3706 | 0.2074 | 0.067* | |
C101 | −0.0893 (3) | 0.4505 (3) | 0.3278 (2) | 0.0648 (9) | |
H10D | −0.1331 | 0.4077 | 0.3793 | 0.078* | |
H10C | −0.1217 | 0.5239 | 0.3334 | 0.078* | |
C102 | 0.0611 (3) | 0.4755 (3) | 0.3493 (2) | 0.0722 (10) | |
H10E | 0.0821 | 0.5252 | 0.4165 | 0.087* | |
H10F | 0.0924 | 0.4027 | 0.3511 | 0.087* | |
C103 | 0.1321 (3) | 0.5356 (3) | 0.2659 (2) | 0.0619 (8) | |
H10G | 0.1069 | 0.6117 | 0.2686 | 0.074* | |
H10H | 0.2284 | 0.5478 | 0.2788 | 0.074* | |
C104 | 0.0963 (3) | 0.4635 (2) | 0.1591 (2) | 0.0504 (7) | |
H10I | 0.1385 | 0.5060 | 0.1067 | 0.061* | |
H10J | 0.1294 | 0.3905 | 0.1537 | 0.061* | |
C1' | 0.8691 (3) | 0.0334 (2) | 0.22648 (19) | 0.0382 (6) | |
C2' | 0.7879 (3) | 0.0182 (2) | 0.13762 (19) | 0.0367 (6) | |
C3' | 0.6642 (3) | 0.0579 (2) | 0.1440 (2) | 0.0463 (7) | |
H3' | 0.6086 | 0.0463 | 0.0849 | 0.056* | |
C4' | 0.6252 (3) | 0.1133 (2) | 0.2364 (2) | 0.0527 (7) | |
H4' | 0.5424 | 0.1371 | 0.2392 | 0.063* | |
C5' | 0.7076 (3) | 0.1351 (2) | 0.3274 (2) | 0.0491 (7) | |
C6' | 0.6693 (4) | 0.1942 (3) | 0.4230 (3) | 0.0645 (9) | |
H6' | 0.5869 | 0.2186 | 0.4265 | 0.077* | |
C7' | 0.7509 (4) | 0.2157 (3) | 0.5096 (3) | 0.0740 (10) | |
H7' | 0.7238 | 0.2543 | 0.5717 | 0.089* | |
C8' | 0.8752 (4) | 0.1802 (3) | 0.5054 (2) | 0.0724 (10) | |
H8' | 0.9317 | 0.1973 | 0.5645 | 0.087* | |
C9' | 0.9148 (3) | 0.1202 (2) | 0.4151 (2) | 0.0568 (8) | |
H9' | 0.9967 | 0.0949 | 0.4144 | 0.068* | |
C10' | 0.8327 (3) | 0.0959 (2) | 0.3227 (2) | 0.0445 (7) | |
C11' | 0.9832 (3) | −0.0320 (2) | 0.21562 (19) | 0.0418 (6) | |
H11C | 0.9474 | −0.1147 | 0.1940 | 0.050* | |
H11D | 1.0282 | −0.0225 | 0.2831 | 0.050* | |
C12' | 1.1038 (3) | −0.1847 (2) | 0.04149 (19) | 0.0374 (6) | |
C13' | 1.1721 (3) | −0.0823 (2) | 0.12118 (18) | 0.0400 (6) | |
H13C | 1.1885 | −0.1089 | 0.1857 | 0.048* | |
H13D | 1.2578 | −0.0484 | 0.0963 | 0.048* | |
C14' | 1.1652 (3) | 0.1232 (2) | 0.18172 (19) | 0.0459 (7) | |
H14F | 1.2190 | 0.1172 | 0.2407 | 0.069* | |
H14D | 1.1062 | 0.1774 | 0.2026 | 0.069* | |
H14E | 1.2227 | 0.1504 | 0.1293 | 0.069* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0266 (3) | 0.0298 (2) | 0.0411 (3) | 0.0041 (2) | 0.0018 (2) | 0.0104 (2) |
Co2 | 0.0352 (3) | 0.0300 (2) | 0.0315 (3) | 0.0033 (2) | −0.0018 (2) | 0.0053 (2) |
N1 | 0.0285 (12) | 0.0309 (10) | 0.0428 (12) | 0.0068 (9) | 0.0012 (9) | 0.0109 (9) |
N3 | 0.0471 (15) | 0.0379 (12) | 0.0479 (14) | 0.0102 (10) | −0.0017 (11) | 0.0058 (10) |
N1' | 0.0344 (12) | 0.0362 (11) | 0.0313 (11) | 0.0049 (9) | 0.0010 (9) | 0.0038 (9) |
O1 | 0.0396 (11) | 0.0353 (9) | 0.0457 (11) | 0.0012 (8) | 0.0060 (8) | 0.0112 (8) |
O2 | 0.0312 (10) | 0.0346 (9) | 0.0486 (11) | 0.0069 (8) | 0.0016 (8) | 0.0119 (8) |
O3 | 0.0308 (11) | 0.0448 (11) | 0.0861 (15) | 0.0032 (8) | −0.0125 (10) | 0.0137 (10) |
O1' | 0.0357 (10) | 0.0379 (9) | 0.0356 (10) | 0.0000 (8) | 0.0001 (7) | 0.0035 (8) |
O2' | 0.0415 (11) | 0.0331 (9) | 0.0362 (10) | 0.0071 (8) | −0.0031 (8) | 0.0044 (7) |
O3' | 0.0515 (13) | 0.0433 (10) | 0.0561 (12) | 0.0198 (9) | 0.0016 (9) | 0.0070 (9) |
C1 | 0.0336 (15) | 0.0437 (15) | 0.0408 (15) | 0.0035 (12) | 0.0030 (11) | 0.0108 (12) |
C2 | 0.0303 (15) | 0.0478 (15) | 0.0445 (16) | 0.0060 (12) | 0.0106 (12) | 0.0155 (13) |
C3 | 0.063 (2) | 0.0557 (17) | 0.0544 (19) | 0.0219 (15) | 0.0152 (15) | 0.0273 (15) |
C4 | 0.065 (2) | 0.088 (2) | 0.0464 (19) | 0.0326 (19) | 0.0091 (15) | 0.0327 (17) |
C5 | 0.0418 (18) | 0.079 (2) | 0.0443 (17) | 0.0115 (16) | 0.0055 (13) | 0.0199 (15) |
C6 | 0.055 (2) | 0.130 (3) | 0.048 (2) | 0.000 (2) | −0.0022 (16) | 0.031 (2) |
C7 | 0.070 (3) | 0.132 (4) | 0.050 (2) | −0.031 (3) | −0.0085 (18) | 0.009 (2) |
C8 | 0.100 (3) | 0.091 (3) | 0.049 (2) | −0.038 (2) | 0.0002 (19) | 0.0053 (19) |
C9 | 0.074 (2) | 0.065 (2) | 0.0461 (18) | −0.0141 (17) | −0.0006 (16) | 0.0066 (15) |
C10 | 0.0372 (16) | 0.0592 (17) | 0.0403 (16) | −0.0014 (13) | 0.0060 (12) | 0.0118 (13) |
C11 | 0.0340 (15) | 0.0373 (13) | 0.0450 (16) | 0.0121 (11) | 0.0040 (11) | 0.0050 (12) |
C12 | 0.0304 (15) | 0.0385 (14) | 0.0469 (16) | 0.0059 (12) | 0.0064 (12) | 0.0128 (12) |
C13 | 0.0305 (15) | 0.0327 (13) | 0.0584 (17) | 0.0010 (11) | 0.0009 (12) | 0.0132 (12) |
C14 | 0.0463 (17) | 0.0322 (13) | 0.0514 (17) | 0.0102 (12) | −0.0022 (13) | 0.0156 (12) |
C100 | 0.0408 (18) | 0.0582 (18) | 0.068 (2) | 0.0001 (14) | 0.0066 (14) | 0.0179 (16) |
C101 | 0.056 (2) | 0.081 (2) | 0.055 (2) | 0.0011 (17) | 0.0165 (15) | 0.0136 (17) |
C102 | 0.065 (2) | 0.100 (3) | 0.050 (2) | 0.013 (2) | −0.0070 (16) | 0.0109 (18) |
C103 | 0.0382 (18) | 0.082 (2) | 0.058 (2) | 0.0010 (16) | 0.0028 (14) | 0.0013 (17) |
C104 | 0.0391 (17) | 0.0549 (17) | 0.0579 (19) | 0.0097 (14) | 0.0077 (13) | 0.0102 (14) |
C1' | 0.0387 (16) | 0.0374 (13) | 0.0392 (15) | 0.0048 (12) | 0.0065 (12) | 0.0103 (11) |
C2' | 0.0380 (16) | 0.0310 (13) | 0.0410 (15) | 0.0015 (11) | 0.0039 (11) | 0.0114 (11) |
C3' | 0.0404 (17) | 0.0442 (15) | 0.0566 (18) | 0.0076 (13) | 0.0015 (13) | 0.0156 (14) |
C4' | 0.0461 (19) | 0.0457 (16) | 0.071 (2) | 0.0163 (14) | 0.0133 (15) | 0.0153 (15) |
C5' | 0.054 (2) | 0.0403 (15) | 0.0527 (18) | 0.0079 (14) | 0.0159 (14) | 0.0071 (13) |
C6' | 0.069 (2) | 0.0537 (19) | 0.070 (2) | 0.0138 (17) | 0.0298 (18) | 0.0057 (17) |
C7' | 0.086 (3) | 0.067 (2) | 0.058 (2) | 0.003 (2) | 0.0265 (19) | −0.0087 (17) |
C8' | 0.075 (3) | 0.083 (2) | 0.045 (2) | −0.004 (2) | 0.0095 (17) | −0.0076 (17) |
C9' | 0.054 (2) | 0.0669 (19) | 0.0427 (17) | 0.0004 (15) | 0.0062 (14) | 0.0022 (15) |
C10' | 0.0498 (18) | 0.0398 (14) | 0.0417 (16) | 0.0019 (13) | 0.0109 (13) | 0.0074 (12) |
C11' | 0.0467 (17) | 0.0476 (15) | 0.0306 (14) | 0.0051 (13) | −0.0005 (12) | 0.0096 (12) |
C12' | 0.0347 (15) | 0.0408 (14) | 0.0386 (15) | 0.0092 (12) | 0.0068 (11) | 0.0094 (12) |
C13' | 0.0390 (16) | 0.0457 (15) | 0.0370 (15) | 0.0103 (12) | −0.0038 (11) | 0.0090 (12) |
C14' | 0.0499 (18) | 0.0426 (15) | 0.0389 (15) | −0.0004 (13) | −0.0065 (13) | −0.0014 (12) |
Co1—O2i | 1.9033 (16) | C11—H11B | 0.9700 |
Co1—O2 | 1.9033 (16) | C12—C13 | 1.503 (3) |
Co1—O1i | 1.9139 (17) | C13—H13A | 0.9700 |
Co1—O1 | 1.9139 (17) | C13—H13B | 0.9700 |
Co1—N1 | 1.9915 (18) | C14—H14A | 0.9600 |
Co1—N1i | 1.9915 (18) | C14—H14B | 0.9600 |
Co2—O1'ii | 1.9076 (17) | C14—H14C | 0.9600 |
Co2—O1' | 1.9076 (17) | C100—C101 | 1.501 (4) |
Co2—O2'ii | 1.9120 (15) | C100—H10B | 0.9700 |
Co2—O2' | 1.9120 (15) | C100—H10A | 0.9700 |
Co2—N1'ii | 1.9922 (18) | C101—C102 | 1.514 (4) |
Co2—N1' | 1.9922 (18) | C101—H10D | 0.9700 |
N1—C13 | 1.486 (3) | C101—H10C | 0.9700 |
N1—C14 | 1.490 (3) | C102—C103 | 1.513 (4) |
N1—C11 | 1.499 (3) | C102—H10E | 0.9700 |
N3—C104 | 1.482 (3) | C102—H10F | 0.9700 |
N3—C100 | 1.483 (3) | C103—C104 | 1.513 (4) |
N3—H3A | 0.9000 | C103—H10G | 0.9700 |
N3—H3B | 0.9000 | C103—H10H | 0.9700 |
N1'—C13' | 1.480 (3) | C104—H10I | 0.9700 |
N1'—C14' | 1.481 (3) | C104—H10J | 0.9700 |
N1'—C11' | 1.501 (3) | C1'—C2' | 1.387 (3) |
O1—C2 | 1.328 (3) | C1'—C10' | 1.433 (3) |
O2—C12 | 1.288 (3) | C1'—C11' | 1.496 (3) |
O3—C12 | 1.234 (3) | C2'—C3' | 1.412 (3) |
O1'—C2' | 1.335 (3) | C3'—C4' | 1.369 (4) |
O2'—C12' | 1.288 (3) | C3'—H3' | 0.9300 |
O3'—C12' | 1.230 (3) | C4'—C5' | 1.410 (4) |
C1—C2 | 1.384 (3) | C4'—H4' | 0.9300 |
C1—C10 | 1.421 (3) | C5'—C6' | 1.416 (4) |
C1—C11 | 1.493 (3) | C5'—C10' | 1.422 (4) |
C2—C3 | 1.427 (3) | C6'—C7' | 1.358 (4) |
C3—C4 | 1.359 (4) | C6'—H6' | 0.9300 |
C3—H3 | 0.9300 | C7'—C8' | 1.395 (5) |
C4—C5 | 1.412 (4) | C7'—H7' | 0.9300 |
C4—H4 | 0.9300 | C8'—C9' | 1.372 (4) |
C5—C6 | 1.420 (4) | C8'—H8' | 0.9300 |
C5—C10 | 1.426 (4) | C9'—C10' | 1.421 (4) |
C6—C7 | 1.350 (5) | C9'—H9' | 0.9300 |
C6—H6 | 0.9300 | C11'—H11C | 0.9700 |
C7—C8 | 1.394 (5) | C11'—H11D | 0.9700 |
C7—H7 | 0.9300 | C12'—C13' | 1.513 (3) |
C8—C9 | 1.356 (4) | C13'—H13C | 0.9700 |
C8—H8 | 0.9300 | C13'—H13D | 0.9700 |
C9—C10 | 1.417 (4) | C14'—H14F | 0.9600 |
C9—H9 | 0.9300 | C14'—H14D | 0.9600 |
C11—H11A | 0.9700 | C14'—H14E | 0.9600 |
O2i—Co1—O2 | 180.00 (11) | N1—C13—H13A | 109.4 |
O2i—Co1—O1i | 90.86 (7) | C12—C13—H13A | 109.4 |
O2—Co1—O1i | 89.14 (7) | N1—C13—H13B | 109.4 |
O2i—Co1—O1 | 89.14 (7) | C12—C13—H13B | 109.4 |
O2—Co1—O1 | 90.86 (7) | H13A—C13—H13B | 108.0 |
O1i—Co1—O1 | 180.0 | N1—C14—H14A | 109.5 |
O2i—Co1—N1 | 93.57 (7) | N1—C14—H14B | 109.5 |
O2—Co1—N1 | 86.43 (7) | H14A—C14—H14B | 109.5 |
O1i—Co1—N1 | 86.67 (7) | N1—C14—H14C | 109.5 |
O1—Co1—N1 | 93.33 (7) | H14A—C14—H14C | 109.5 |
O2i—Co1—N1i | 86.43 (7) | H14B—C14—H14C | 109.5 |
O2—Co1—N1i | 93.57 (7) | N3—C100—C101 | 111.0 (2) |
O1i—Co1—N1i | 93.33 (7) | N3—C100—H10B | 109.4 |
O1—Co1—N1i | 86.67 (7) | C101—C100—H10B | 109.4 |
N1—Co1—N1i | 180.0 | N3—C100—H10A | 109.4 |
O1'ii—Co2—O1' | 180.00 (9) | C101—C100—H10A | 109.4 |
O1'ii—Co2—O2'ii | 90.42 (7) | H10B—C100—H10A | 108.0 |
O1'—Co2—O2'ii | 89.58 (7) | C100—C101—C102 | 111.1 (3) |
O1'ii—Co2—O2' | 89.58 (7) | C100—C101—H10D | 109.4 |
O1'—Co2—O2' | 90.42 (7) | C102—C101—H10D | 109.4 |
O2'ii—Co2—O2' | 180.00 (10) | C100—C101—H10C | 109.4 |
O1'ii—Co2—N1'ii | 93.34 (8) | C102—C101—H10C | 109.4 |
O1'—Co2—N1'ii | 86.66 (8) | H10D—C101—H10C | 108.0 |
O2'ii—Co2—N1'ii | 84.10 (7) | C103—C102—C101 | 110.3 (2) |
O2'—Co2—N1'ii | 95.90 (7) | C103—C102—H10E | 109.6 |
O1'ii—Co2—N1' | 86.66 (8) | C101—C102—H10E | 109.6 |
O1'—Co2—N1' | 93.34 (8) | C103—C102—H10F | 109.6 |
O2'ii—Co2—N1' | 95.90 (7) | C101—C102—H10F | 109.6 |
O2'—Co2—N1' | 84.10 (7) | H10E—C102—H10F | 108.1 |
N1'ii—Co2—N1' | 180.00 (5) | C104—C103—C102 | 111.2 (3) |
C13—N1—C14 | 109.24 (18) | C104—C103—H10G | 109.4 |
C13—N1—C11 | 110.05 (19) | C102—C103—H10G | 109.4 |
C14—N1—C11 | 107.54 (19) | C104—C103—H10H | 109.4 |
C13—N1—Co1 | 104.84 (14) | C102—C103—H10H | 109.4 |
C14—N1—Co1 | 114.10 (15) | H10G—C103—H10H | 108.0 |
C11—N1—Co1 | 111.05 (14) | N3—C104—C103 | 109.8 (2) |
C104—N3—C100 | 113.4 (2) | N3—C104—H10I | 109.7 |
C104—N3—H3A | 108.9 | C103—C104—H10I | 109.7 |
C100—N3—H3A | 108.9 | N3—C104—H10J | 109.7 |
C104—N3—H3B | 108.9 | C103—C104—H10J | 109.7 |
C100—N3—H3B | 108.9 | H10I—C104—H10J | 108.2 |
H3A—N3—H3B | 107.7 | C2'—C1'—C10' | 120.5 (3) |
C13'—N1'—C14' | 110.41 (19) | C2'—C1'—C11' | 114.8 (2) |
C13'—N1'—C11' | 106.75 (18) | C10'—C1'—C11' | 124.2 (2) |
C14'—N1'—C11' | 110.54 (19) | O1'—C2'—C1' | 120.9 (2) |
C13'—N1'—Co2 | 103.87 (13) | O1'—C2'—C3' | 119.6 (2) |
C14'—N1'—Co2 | 113.08 (14) | C1'—C2'—C3' | 119.5 (2) |
C11'—N1'—Co2 | 111.81 (15) | C4'—C3'—C2' | 120.7 (3) |
C2—O1—Co1 | 116.88 (15) | C4'—C3'—H3' | 119.6 |
C12—O2—Co1 | 114.45 (15) | C2'—C3'—H3' | 119.6 |
C2'—O1'—Co2 | 120.15 (14) | C3'—C4'—C5' | 121.5 (3) |
C12'—O2'—Co2 | 114.27 (15) | C3'—C4'—H4' | 119.2 |
C2—C1—C10 | 121.3 (2) | C5'—C4'—H4' | 119.2 |
C2—C1—C11 | 114.5 (2) | C4'—C5'—C6' | 122.0 (3) |
C10—C1—C11 | 124.2 (2) | C4'—C5'—C10' | 118.7 (3) |
O1—C2—C1 | 121.1 (2) | C6'—C5'—C10' | 119.3 (3) |
O1—C2—C3 | 119.8 (2) | C7'—C6'—C5' | 121.2 (3) |
C1—C2—C3 | 119.1 (2) | C7'—C6'—H6' | 119.4 |
C4—C3—C2 | 120.2 (3) | C5'—C6'—H6' | 119.4 |
C4—C3—H3 | 119.9 | C6'—C7'—C8' | 120.1 (3) |
C2—C3—H3 | 119.9 | C6'—C7'—H7' | 119.9 |
C3—C4—C5 | 122.0 (3) | C8'—C7'—H7' | 119.9 |
C3—C4—H4 | 119.0 | C9'—C8'—C7' | 120.6 (3) |
C5—C4—H4 | 119.0 | C9'—C8'—H8' | 119.7 |
C4—C5—C6 | 121.9 (3) | C7'—C8'—H8' | 119.7 |
C4—C5—C10 | 118.6 (3) | C8'—C9'—C10' | 121.1 (3) |
C6—C5—C10 | 119.5 (3) | C8'—C9'—H9' | 119.5 |
C7—C6—C5 | 120.5 (3) | C10'—C9'—H9' | 119.5 |
C7—C6—H6 | 119.8 | C9'—C10'—C5' | 117.7 (3) |
C5—C6—H6 | 119.8 | C9'—C10'—C1' | 123.3 (3) |
C6—C7—C8 | 120.7 (3) | C5'—C10'—C1' | 119.0 (2) |
C6—C7—H7 | 119.6 | C1'—C11'—N1' | 114.11 (19) |
C8—C7—H7 | 119.6 | C1'—C11'—H11C | 108.7 |
C9—C8—C7 | 120.4 (3) | N1'—C11'—H11C | 108.7 |
C9—C8—H8 | 119.8 | C1'—C11'—H11D | 108.7 |
C7—C8—H8 | 119.8 | N1'—C11'—H11D | 108.7 |
C8—C9—C10 | 121.8 (3) | H11C—C11'—H11D | 107.6 |
C8—C9—H9 | 119.1 | O3'—C12'—O2' | 124.5 (2) |
C10—C9—H9 | 119.1 | O3'—C12'—C13' | 120.0 (2) |
C9—C10—C1 | 124.2 (2) | O2'—C12'—C13' | 115.5 (2) |
C9—C10—C5 | 117.1 (3) | N1'—C13'—C12' | 109.16 (19) |
C1—C10—C5 | 118.7 (3) | N1'—C13'—H13C | 109.8 |
C1—C11—N1 | 112.7 (2) | C12'—C13'—H13C | 109.8 |
C1—C11—H11A | 109.1 | N1'—C13'—H13D | 109.8 |
N1—C11—H11A | 109.1 | C12'—C13'—H13D | 109.8 |
C1—C11—H11B | 109.1 | H13C—C13'—H13D | 108.3 |
N1—C11—H11B | 109.1 | N1'—C14'—H14F | 109.5 |
H11A—C11—H11B | 107.8 | N1'—C14'—H14D | 109.5 |
O3—C12—O2 | 123.9 (2) | H14F—C14'—H14D | 109.5 |
O3—C12—C13 | 119.7 (2) | N1'—C14'—H14E | 109.5 |
O2—C12—C13 | 116.4 (2) | H14F—C14'—H14E | 109.5 |
N1—C13—C12 | 111.08 (18) | H14D—C14'—H14E | 109.5 |
O2i—Co1—N1—C13 | −159.50 (14) | C11—C1—C10—C5 | 178.9 (3) |
O2—Co1—N1—C13 | 20.50 (14) | C4—C5—C10—C9 | 178.6 (3) |
O1i—Co1—N1—C13 | −68.85 (15) | C6—C5—C10—C9 | −1.5 (4) |
O1—Co1—N1—C13 | 111.15 (15) | C4—C5—C10—C1 | −1.1 (4) |
O2i—Co1—N1—C14 | −40.03 (17) | C6—C5—C10—C1 | 178.9 (3) |
O2—Co1—N1—C14 | 139.97 (17) | C2—C1—C11—N1 | −64.2 (3) |
O1i—Co1—N1—C14 | 50.62 (17) | C10—C1—C11—N1 | 115.5 (3) |
O1—Co1—N1—C14 | −129.38 (17) | C13—N1—C11—C1 | −58.1 (2) |
O2i—Co1—N1—C11 | 81.69 (15) | C14—N1—C11—C1 | −176.9 (2) |
O2—Co1—N1—C11 | −98.31 (15) | Co1—N1—C11—C1 | 57.6 (2) |
O1i—Co1—N1—C11 | 172.34 (15) | Co1—O2—C12—O3 | 178.6 (2) |
O1—Co1—N1—C11 | −7.66 (15) | Co1—O2—C12—C13 | −4.8 (3) |
O1'ii—Co2—N1'—C13' | −58.85 (14) | C14—N1—C13—C12 | −149.9 (2) |
O1'—Co2—N1'—C13' | 121.15 (14) | C11—N1—C13—C12 | 92.2 (2) |
O2'ii—Co2—N1'—C13' | −148.93 (14) | Co1—N1—C13—C12 | −27.2 (2) |
O2'—Co2—N1'—C13' | 31.07 (14) | O3—C12—C13—N1 | −160.6 (2) |
O1'ii—Co2—N1'—C14' | 60.86 (17) | O2—C12—C13—N1 | 22.8 (3) |
O1'—Co2—N1'—C14' | −119.14 (17) | C104—N3—C100—C101 | 55.8 (3) |
O2'ii—Co2—N1'—C14' | −29.22 (18) | N3—C100—C101—C102 | −54.7 (3) |
O2'—Co2—N1'—C14' | 150.78 (18) | C100—C101—C102—C103 | 55.6 (4) |
O1'ii—Co2—N1'—C11' | −173.60 (16) | C101—C102—C103—C104 | −56.4 (4) |
O1'—Co2—N1'—C11' | 6.40 (16) | C100—N3—C104—C103 | −55.9 (3) |
O2'ii—Co2—N1'—C11' | 96.32 (16) | C102—C103—C104—N3 | 55.9 (3) |
O2'—Co2—N1'—C11' | −83.68 (16) | Co2—O1'—C2'—C1' | −47.4 (3) |
O2i—Co1—O1—C2 | −139.14 (17) | Co2—O1'—C2'—C3' | 135.55 (19) |
O2—Co1—O1—C2 | 40.86 (17) | C10'—C1'—C2'—O1' | 178.7 (2) |
N1—Co1—O1—C2 | −45.62 (17) | C11'—C1'—C2'—O1' | −8.6 (3) |
N1i—Co1—O1—C2 | 134.38 (17) | C10'—C1'—C2'—C3' | −4.3 (3) |
O1i—Co1—O2—C12 | 77.07 (17) | C11'—C1'—C2'—C3' | 168.4 (2) |
O1—Co1—O2—C12 | −102.93 (17) | O1'—C2'—C3'—C4' | 178.5 (2) |
N1—Co1—O2—C12 | −9.65 (17) | C1'—C2'—C3'—C4' | 1.4 (4) |
N1i—Co1—O2—C12 | 170.35 (17) | C2'—C3'—C4'—C5' | 1.5 (4) |
O2'ii—Co2—O1'—C2' | −52.47 (17) | C3'—C4'—C5'—C6' | 178.9 (3) |
O2'—Co2—O1'—C2' | 127.53 (17) | C3'—C4'—C5'—C10' | −1.4 (4) |
N1'ii—Co2—O1'—C2' | −136.58 (17) | C4'—C5'—C6'—C7' | −179.1 (3) |
N1'—Co2—O1'—C2' | 43.42 (17) | C10'—C5'—C6'—C7' | 1.1 (4) |
O1'ii—Co2—O2'—C12' | 66.14 (18) | C5'—C6'—C7'—C8' | 0.3 (5) |
O1'—Co2—O2'—C12' | −113.86 (18) | C6'—C7'—C8'—C9' | −2.0 (5) |
N1'ii—Co2—O2'—C12' | 159.45 (17) | C7'—C8'—C9'—C10' | 2.1 (5) |
N1'—Co2—O2'—C12' | −20.55 (17) | C8'—C9'—C10'—C5' | −0.6 (4) |
Co1—O1—C2—C1 | 53.8 (3) | C8'—C9'—C10'—C1' | −179.9 (3) |
Co1—O1—C2—C3 | −126.1 (2) | C4'—C5'—C10'—C9' | 179.3 (2) |
C10—C1—C2—O1 | −176.7 (2) | C6'—C5'—C10'—C9' | −1.0 (4) |
C11—C1—C2—O1 | 3.0 (4) | C4'—C5'—C10'—C1' | −1.5 (4) |
C10—C1—C2—C3 | 3.2 (4) | C6'—C5'—C10'—C1' | 178.3 (2) |
C11—C1—C2—C3 | −177.0 (2) | C2'—C1'—C10'—C9' | −176.5 (2) |
O1—C2—C3—C4 | 177.5 (3) | C11'—C1'—C10'—C9' | 11.5 (4) |
C1—C2—C3—C4 | −2.5 (4) | C2'—C1'—C10'—C5' | 4.3 (4) |
C2—C3—C4—C5 | −0.1 (5) | C11'—C1'—C10'—C5' | −167.7 (2) |
C3—C4—C5—C6 | −178.1 (3) | C2'—C1'—C11'—N1' | 64.3 (3) |
C3—C4—C5—C10 | 1.9 (5) | C10'—C1'—C11'—N1' | −123.3 (2) |
C4—C5—C6—C7 | −179.2 (3) | C13'—N1'—C11'—C1' | −167.81 (19) |
C10—C5—C6—C7 | 0.8 (5) | C14'—N1'—C11'—C1' | 72.1 (3) |
C5—C6—C7—C8 | 0.6 (6) | Co2—N1'—C11'—C1' | −54.9 (2) |
C6—C7—C8—C9 | −1.3 (6) | Co2—O2'—C12'—O3' | −174.6 (2) |
C7—C8—C9—C10 | 0.5 (6) | Co2—O2'—C12'—C13' | 3.4 (3) |
C8—C9—C10—C1 | −179.5 (3) | C14'—N1'—C13'—C12' | −157.6 (2) |
C8—C9—C10—C5 | 0.8 (5) | C11'—N1'—C13'—C12' | 82.2 (2) |
C2—C1—C10—C9 | 178.9 (3) | Co2—N1'—C13'—C12' | −36.1 (2) |
C11—C1—C10—C9 | −0.8 (4) | O3'—C12'—C13'—N1' | −158.5 (2) |
C2—C1—C10—C5 | −1.5 (4) | O2'—C12'—C13'—N1' | 23.5 (3) |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+2, −y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O3′iii | 0.90 | 1.85 | 2.743 (3) | 169 |
N3—H3B···O3iv | 0.90 | 1.83 | 2.728 (3) | 175 |
Symmetry codes: (iii) −x+1, −y, −z; (iv) x−1, y, z. |
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