Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961601281X/lf3039sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S205322961601281X/lf3039Isup2.hkl |
CCDC reference: 1494051
Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXL2014 (Sheldrick, 2015) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).
[Co4(C14H11NO2)4(C12H8N2)2] | F(000) = 1536 |
Mr = 1497.08 | Dx = 1.467 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 11.6762 (12) Å | Cell parameters from 3972 reflections |
b = 18.3463 (19) Å | θ = 2.2–26.7° |
c = 16.0700 (16) Å | µ = 1.03 mm−1 |
β = 100.105 (2)° | T = 296 K |
V = 3389.0 (6) Å3 | Block, red |
Z = 2 | 0.28 × 0.27 × 0.18 mm |
Bruker APEXII CCD diffractometer | 4856 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.034 |
φ and ω scans | θmax = 27.6°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | h = −15→12 |
Tmin = 0.762, Tmax = 0.837 | k = −23→23 |
20250 measured reflections | l = −17→20 |
7686 independent reflections |
Refinement on F2 | 12 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.040 | H-atom parameters constrained |
wR(F2) = 0.096 | w = 1/[σ2(Fo2) + (0.0398P)2 + 0.5996P] where P = (Fo2 + 2Fc2)/3 |
S = 1.00 | (Δ/σ)max = 0.001 |
7686 reflections | Δρmax = 0.44 e Å−3 |
451 parameters | Δρmin = −0.34 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.14825 (3) | 1.00703 (2) | 0.76055 (2) | 0.03500 (10) | |
Co2 | 0.10258 (3) | 1.00239 (2) | 0.94943 (2) | 0.03444 (10) | |
O1 | 0.26236 (16) | 1.04966 (9) | 0.69696 (11) | 0.0448 (4) | |
O3 | 0.20859 (15) | 1.05578 (9) | 0.88408 (10) | 0.0410 (4) | |
O2 | 0.03870 (15) | 0.96306 (9) | 0.83597 (10) | 0.0380 (4) | |
N3 | 0.02779 (19) | 0.96695 (12) | 0.65045 (12) | 0.0393 (5) | |
C40 | −0.0498 (2) | 1.01739 (14) | 0.61554 (15) | 0.0391 (6) | |
C32 | −0.1348 (2) | 1.00345 (17) | 0.54336 (16) | 0.0502 (7) | |
N2 | 0.2385 (2) | 0.97663 (12) | 1.04056 (13) | 0.0445 (6) | |
N1 | 0.25038 (19) | 0.91454 (11) | 0.78638 (12) | 0.0386 (5) | |
C21 | 0.3350 (3) | 1.01125 (15) | 1.05133 (18) | 0.0537 (8) | |
H21 | 0.3888 | 0.9991 | 1.0991 | 0.064* | |
C23 | 0.0431 (2) | 0.86301 (13) | 1.03053 (15) | 0.0371 (6) | |
C16 | 0.3083 (2) | 1.08661 (13) | 0.91744 (16) | 0.0374 (6) | |
C9 | 0.0041 (2) | 0.89391 (14) | 0.81854 (15) | 0.0401 (6) | |
N4 | 0.03553 (19) | 1.09789 (11) | 0.72574 (13) | 0.0403 (5) | |
C24 | −0.0221 (2) | 0.80061 (14) | 1.00884 (16) | 0.0460 (7) | |
H24 | −0.0988 | 0.8045 | 0.9813 | 0.055* | |
C2 | 0.3626 (2) | 1.02430 (14) | 0.68656 (16) | 0.0409 (6) | |
C39 | −0.0439 (2) | 1.08801 (15) | 0.65431 (16) | 0.0415 (6) | |
C8 | 0.0875 (3) | 0.83888 (14) | 0.81937 (15) | 0.0428 (7) | |
C7 | 0.3487 (2) | 0.90574 (15) | 0.76272 (17) | 0.0469 (7) | |
H7 | 0.3868 | 0.8619 | 0.7779 | 0.056* | |
C22 | 0.1564 (3) | 0.85686 (14) | 1.07486 (16) | 0.0449 (7) | |
C29 | 0.0204 (3) | 0.90131 (15) | 0.61623 (17) | 0.0492 (7) | |
H29 | 0.0730 | 0.8659 | 0.6403 | 0.059* | |
C10 | −0.1129 (3) | 0.87649 (17) | 0.79715 (17) | 0.0530 (8) | |
H10 | −0.1690 | 0.9127 | 0.7957 | 0.064* | |
C13 | 0.0513 (3) | 0.76790 (16) | 0.80081 (17) | 0.0575 (8) | |
H13 | 0.1065 | 0.7312 | 0.8020 | 0.069* | |
C1 | 0.4069 (2) | 0.95586 (15) | 0.71535 (18) | 0.0486 (7) | |
C38 | 0.0385 (3) | 1.16149 (15) | 0.76449 (19) | 0.0531 (8) | |
H38 | 0.0905 | 1.1680 | 0.8148 | 0.064* | |
C14 | 0.2145 (2) | 0.85819 (14) | 0.84232 (17) | 0.0450 (7) | |
H14A | 0.2303 | 0.8756 | 0.9002 | 0.054* | |
H14B | 0.2607 | 0.8146 | 0.8393 | 0.054* | |
C18 | 0.4575 (3) | 1.17550 (17) | 0.9055 (2) | 0.0604 (8) | |
H18 | 0.4863 | 1.2118 | 0.8744 | 0.072* | |
C27 | 0.2031 (3) | 0.78794 (17) | 1.0919 (2) | 0.0638 (9) | |
H27 | 0.2795 | 0.7834 | 1.1199 | 0.077* | |
C15 | 0.3700 (2) | 1.06750 (14) | 0.99728 (17) | 0.0471 (7) | |
C35 | −0.1198 (3) | 1.14308 (18) | 0.61808 (19) | 0.0568 (8) | |
C37 | −0.0338 (3) | 1.21925 (17) | 0.7325 (2) | 0.0710 (10) | |
H37 | −0.0294 | 1.2635 | 0.7611 | 0.085* | |
C12 | −0.0644 (4) | 0.75098 (19) | 0.7808 (2) | 0.0697 (10) | |
H12 | −0.0877 | 0.7030 | 0.7691 | 0.084* | |
C25 | 0.0264 (3) | 0.73264 (16) | 1.0280 (2) | 0.0596 (8) | |
H25 | −0.0181 | 0.6910 | 1.0134 | 0.072* | |
C17 | 0.3560 (2) | 1.14068 (15) | 0.87249 (17) | 0.0497 (7) | |
H17 | 0.3176 | 1.1533 | 0.8187 | 0.060* | |
C34 | −0.2027 (3) | 1.1272 (2) | 0.5433 (2) | 0.0713 (10) | |
H34 | −0.2522 | 1.1638 | 0.5183 | 0.086* | |
C30 | −0.0617 (3) | 0.88225 (17) | 0.54616 (18) | 0.0590 (8) | |
H30 | −0.0642 | 0.8350 | 0.5249 | 0.071* | |
C28 | 0.2201 (3) | 0.92471 (16) | 1.10786 (18) | 0.0600 (8) | |
H28A | 0.1766 | 0.9490 | 1.1459 | 0.072* | |
H28B | 0.2952 | 0.9112 | 1.1403 | 0.072* | |
C3 | 0.4324 (3) | 1.06740 (16) | 0.6422 (2) | 0.0592 (8) | |
H3 | 0.4049 | 1.1127 | 0.6217 | 0.071* | |
C26 | 0.1391 (3) | 0.72611 (17) | 1.0682 (2) | 0.0678 (10) | |
H26 | 0.1722 | 0.6803 | 1.0794 | 0.081* | |
C19 | 0.5173 (3) | 1.15712 (19) | 0.9842 (2) | 0.0736 (11) | |
H19 | 0.5855 | 1.1813 | 1.0072 | 0.088* | |
C36 | −0.1106 (3) | 1.21043 (19) | 0.6593 (2) | 0.0743 (11) | |
H36 | −0.1571 | 1.2492 | 0.6367 | 0.089* | |
C20 | 0.4749 (3) | 1.10308 (18) | 1.0276 (2) | 0.0726 (10) | |
H20 | 0.5172 | 1.0891 | 1.0796 | 0.087* | |
C11 | −0.1459 (3) | 0.8053 (2) | 0.7780 (2) | 0.0685 (10) | |
H11 | −0.2244 | 0.7940 | 0.7630 | 0.082* | |
C31 | −0.1381 (3) | 0.93326 (19) | 0.50905 (19) | 0.0608 (9) | |
H31 | −0.1922 | 0.9216 | 0.4612 | 0.073* | |
C6 | 0.5174 (3) | 0.93459 (19) | 0.7007 (3) | 0.0897 (13) | |
H6 | 0.5470 | 0.8896 | 0.7208 | 0.108* | |
C33 | −0.2099 (3) | 1.0609 (2) | 0.5090 (2) | 0.0669 (9) | |
H33 | −0.2657 | 1.0520 | 0.4612 | 0.080* | |
C4 | 0.5383 (3) | 1.0446 (2) | 0.6287 (3) | 0.0903 (13) | |
H4 | 0.5817 | 1.0745 | 0.5992 | 0.108* | |
C5 | 0.5826 (4) | 0.9776 (2) | 0.6580 (3) | 0.1011 (14) | |
H5 | 0.6552 | 0.9623 | 0.6487 | 0.121* | |
O4 | 0.00007 (15) | 0.92934 (9) | 1.00743 (10) | 0.0414 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0362 (2) | 0.0383 (2) | 0.03062 (18) | −0.00059 (15) | 0.00608 (15) | 0.00201 (15) |
Co2 | 0.03541 (19) | 0.03871 (19) | 0.03009 (17) | −0.00143 (15) | 0.00822 (14) | 0.00071 (15) |
O1 | 0.0421 (11) | 0.0496 (11) | 0.0443 (10) | 0.0028 (9) | 0.0118 (9) | 0.0110 (9) |
O3 | 0.0380 (10) | 0.0513 (11) | 0.0335 (9) | −0.0128 (8) | 0.0055 (8) | 0.0019 (8) |
O2 | 0.0410 (10) | 0.0408 (10) | 0.0333 (9) | −0.0085 (8) | 0.0093 (8) | −0.0034 (8) |
N3 | 0.0422 (13) | 0.0448 (13) | 0.0311 (11) | −0.0025 (10) | 0.0072 (10) | 0.0017 (10) |
C40 | 0.0340 (14) | 0.0538 (17) | 0.0313 (13) | −0.0009 (12) | 0.0109 (11) | 0.0059 (12) |
C32 | 0.0380 (15) | 0.078 (2) | 0.0352 (14) | −0.0022 (15) | 0.0082 (12) | 0.0070 (15) |
N2 | 0.0501 (15) | 0.0440 (13) | 0.0368 (12) | −0.0088 (11) | 0.0006 (11) | 0.0084 (10) |
N1 | 0.0386 (13) | 0.0414 (12) | 0.0355 (12) | −0.0011 (10) | 0.0062 (10) | 0.0025 (9) |
C21 | 0.0536 (19) | 0.0528 (18) | 0.0467 (16) | −0.0161 (14) | −0.0133 (14) | 0.0115 (13) |
C23 | 0.0475 (16) | 0.0360 (14) | 0.0309 (13) | 0.0008 (12) | 0.0156 (12) | 0.0027 (11) |
C16 | 0.0373 (15) | 0.0369 (14) | 0.0379 (14) | −0.0061 (11) | 0.0065 (12) | −0.0045 (11) |
C9 | 0.0477 (17) | 0.0473 (16) | 0.0263 (13) | −0.0135 (13) | 0.0096 (12) | −0.0020 (11) |
N4 | 0.0440 (14) | 0.0411 (13) | 0.0386 (12) | 0.0009 (10) | 0.0145 (11) | 0.0010 (10) |
C24 | 0.0470 (19) | 0.0440 (16) | 0.0473 (16) | −0.0065 (13) | 0.0089 (14) | 0.0011 (13) |
C2 | 0.0408 (16) | 0.0430 (15) | 0.0401 (15) | −0.0068 (12) | 0.0105 (13) | −0.0030 (12) |
C39 | 0.0375 (15) | 0.0524 (16) | 0.0376 (15) | 0.0082 (12) | 0.0148 (13) | 0.0080 (12) |
C8 | 0.0572 (19) | 0.0420 (15) | 0.0304 (13) | −0.0112 (13) | 0.0114 (13) | 0.0006 (11) |
C7 | 0.0478 (18) | 0.0407 (15) | 0.0526 (17) | 0.0079 (13) | 0.0098 (15) | 0.0031 (13) |
C22 | 0.0497 (18) | 0.0446 (16) | 0.0400 (15) | −0.0057 (13) | 0.0062 (13) | 0.0110 (12) |
C29 | 0.062 (2) | 0.0486 (17) | 0.0370 (15) | −0.0044 (15) | 0.0082 (14) | 0.0002 (13) |
C10 | 0.0478 (18) | 0.067 (2) | 0.0455 (16) | −0.0170 (15) | 0.0112 (14) | −0.0058 (14) |
C13 | 0.083 (3) | 0.0477 (18) | 0.0458 (17) | −0.0141 (16) | 0.0215 (17) | −0.0037 (14) |
C1 | 0.0449 (17) | 0.0470 (16) | 0.0578 (18) | 0.0007 (13) | 0.0197 (15) | 0.0020 (14) |
C38 | 0.062 (2) | 0.0455 (17) | 0.0548 (18) | 0.0008 (15) | 0.0195 (16) | −0.0020 (14) |
C14 | 0.0518 (18) | 0.0404 (15) | 0.0438 (15) | 0.0022 (13) | 0.0113 (14) | 0.0076 (12) |
C18 | 0.057 (2) | 0.0593 (19) | 0.063 (2) | −0.0240 (16) | 0.0057 (17) | 0.0101 (16) |
C27 | 0.0483 (19) | 0.066 (2) | 0.076 (2) | 0.0021 (16) | 0.0052 (17) | 0.0322 (17) |
C15 | 0.0467 (17) | 0.0449 (16) | 0.0455 (16) | −0.0125 (13) | −0.0031 (14) | 0.0074 (13) |
C35 | 0.054 (2) | 0.069 (2) | 0.0504 (18) | 0.0242 (16) | 0.0193 (16) | 0.0100 (16) |
C37 | 0.090 (3) | 0.0470 (19) | 0.082 (3) | 0.0181 (18) | 0.034 (2) | −0.0019 (17) |
C12 | 0.098 (3) | 0.054 (2) | 0.061 (2) | −0.034 (2) | 0.024 (2) | −0.0138 (16) |
C25 | 0.074 (2) | 0.0398 (17) | 0.066 (2) | −0.0083 (15) | 0.0145 (18) | 0.0016 (14) |
C17 | 0.0478 (18) | 0.0573 (18) | 0.0420 (16) | −0.0133 (14) | 0.0021 (14) | 0.0104 (13) |
C34 | 0.054 (2) | 0.103 (3) | 0.056 (2) | 0.034 (2) | 0.0076 (18) | 0.020 (2) |
C30 | 0.078 (2) | 0.0572 (19) | 0.0413 (17) | −0.0182 (17) | 0.0083 (17) | −0.0044 (14) |
C28 | 0.067 (2) | 0.0634 (18) | 0.0448 (16) | −0.0187 (15) | −0.0025 (15) | 0.0178 (14) |
C3 | 0.060 (2) | 0.0514 (18) | 0.072 (2) | −0.0064 (15) | 0.0286 (18) | 0.0012 (15) |
C26 | 0.075 (3) | 0.0424 (18) | 0.090 (3) | 0.0086 (17) | 0.027 (2) | 0.0180 (17) |
C19 | 0.063 (2) | 0.075 (2) | 0.073 (2) | −0.0365 (18) | −0.0156 (18) | 0.0180 (18) |
C36 | 0.083 (3) | 0.071 (2) | 0.073 (2) | 0.039 (2) | 0.027 (2) | 0.0178 (19) |
C20 | 0.066 (2) | 0.074 (2) | 0.065 (2) | −0.0317 (18) | −0.0223 (17) | 0.0241 (18) |
C11 | 0.067 (2) | 0.081 (3) | 0.059 (2) | −0.042 (2) | 0.0152 (18) | −0.0163 (18) |
C31 | 0.058 (2) | 0.085 (2) | 0.0378 (16) | −0.0241 (18) | 0.0034 (15) | −0.0040 (16) |
C6 | 0.073 (3) | 0.063 (2) | 0.150 (4) | 0.0175 (19) | 0.066 (3) | 0.023 (2) |
C33 | 0.044 (2) | 0.105 (3) | 0.0487 (19) | 0.0140 (19) | 0.0011 (16) | 0.0081 (19) |
C4 | 0.083 (3) | 0.066 (2) | 0.140 (4) | −0.003 (2) | 0.070 (3) | 0.017 (2) |
C5 | 0.077 (2) | 0.094 (3) | 0.149 (3) | 0.011 (2) | 0.065 (3) | 0.018 (2) |
O4 | 0.0463 (11) | 0.0359 (10) | 0.0456 (10) | 0.0019 (8) | 0.0180 (9) | 0.0061 (8) |
Co1—O1 | 1.9772 (17) | C29—H29 | 0.9300 |
Co1—O2 | 2.0735 (16) | C10—C11 | 1.381 (4) |
Co1—N1 | 2.074 (2) | C10—H10 | 0.9300 |
Co1—N4 | 2.137 (2) | C13—C12 | 1.368 (4) |
Co1—O3 | 2.1786 (17) | C13—H13 | 0.9300 |
Co1—N3 | 2.185 (2) | C1—C6 | 1.407 (4) |
Co2—O4i | 1.9434 (17) | C38—C37 | 1.396 (4) |
Co2—O2 | 1.9810 (16) | C38—H38 | 0.9300 |
Co2—O3 | 2.0127 (16) | C14—H14A | 0.9700 |
Co2—N2 | 2.018 (2) | C14—H14B | 0.9700 |
Co2—O4 | 2.1187 (16) | C18—C17 | 1.369 (4) |
O1—C2 | 1.297 (3) | C18—C19 | 1.375 (4) |
O3—C16 | 1.320 (3) | C18—H18 | 0.9300 |
O2—C9 | 1.346 (3) | C27—C26 | 1.375 (4) |
N3—C29 | 1.320 (3) | C27—H27 | 0.9300 |
N3—C40 | 1.347 (3) | C15—C20 | 1.397 (4) |
C40—C32 | 1.411 (4) | C35—C36 | 1.397 (5) |
C40—C39 | 1.434 (4) | C35—C34 | 1.435 (4) |
C32—C31 | 1.399 (4) | C37—C36 | 1.357 (5) |
C32—C33 | 1.420 (4) | C37—H37 | 0.9300 |
N2—C21 | 1.278 (3) | C12—C11 | 1.374 (5) |
N2—C28 | 1.485 (3) | C12—H12 | 0.9300 |
N1—C7 | 1.281 (3) | C25—C26 | 1.365 (4) |
N1—C14 | 1.478 (3) | C25—H25 | 0.9300 |
C21—C15 | 1.453 (4) | C17—H17 | 0.9300 |
C21—H21 | 0.9300 | C34—C33 | 1.331 (5) |
C23—O4 | 1.344 (3) | C34—H34 | 0.9300 |
C23—C22 | 1.392 (4) | C30—C31 | 1.357 (4) |
C23—C24 | 1.385 (3) | C30—H30 | 0.9300 |
C16—C15 | 1.402 (4) | C28—H28A | 0.9700 |
C16—C17 | 1.399 (3) | C28—H28B | 0.9700 |
C9—C10 | 1.386 (4) | C3—C4 | 1.359 (4) |
C9—C8 | 1.402 (4) | C3—H3 | 0.9300 |
N4—C38 | 1.320 (3) | C26—H26 | 0.9300 |
N4—C39 | 1.356 (3) | C19—C20 | 1.355 (4) |
C24—C25 | 1.382 (4) | C19—H19 | 0.9300 |
C24—H24 | 0.9300 | C36—H36 | 0.9300 |
C2—C1 | 1.405 (4) | C20—H20 | 0.9300 |
C2—C3 | 1.414 (4) | C11—H11 | 0.9300 |
C39—C35 | 1.401 (4) | C31—H31 | 0.9300 |
C8—C13 | 1.385 (4) | C6—C5 | 1.362 (5) |
C8—C14 | 1.506 (4) | C6—H6 | 0.9300 |
C7—C1 | 1.438 (4) | C33—H33 | 0.9300 |
C7—H7 | 0.9300 | C4—C5 | 1.383 (5) |
C22—C27 | 1.385 (4) | C4—H4 | 0.9300 |
C22—C28 | 1.499 (4) | C5—H5 | 0.9300 |
C29—C30 | 1.389 (4) | O4—Co2i | 1.9435 (17) |
O1—Co1—O2 | 175.37 (7) | C12—C13—H13 | 119.5 |
O1—Co1—N1 | 90.64 (8) | C8—C13—H13 | 119.5 |
O2—Co1—N1 | 87.52 (7) | C2—C1—C6 | 119.2 (3) |
O1—Co1—N4 | 89.77 (7) | C2—C1—C7 | 124.4 (2) |
O2—Co1—N4 | 92.39 (7) | C6—C1—C7 | 116.4 (3) |
N1—Co1—N4 | 175.54 (8) | N4—C38—C37 | 122.2 (3) |
O1—Co1—O3 | 99.73 (7) | N4—C38—H38 | 118.9 |
O2—Co1—O3 | 76.19 (6) | C37—C38—H38 | 118.9 |
N1—Co1—O3 | 94.07 (7) | N1—C14—C8 | 112.8 (2) |
N4—Co1—O3 | 90.24 (7) | N1—C14—H14A | 109.0 |
O1—Co1—N3 | 96.37 (8) | C8—C14—H14A | 109.0 |
O2—Co1—N3 | 88.10 (7) | N1—C14—H14B | 109.0 |
N1—Co1—N3 | 98.77 (8) | C8—C14—H14B | 109.0 |
N4—Co1—N3 | 76.77 (8) | H14A—C14—H14B | 107.8 |
O3—Co1—N3 | 159.25 (8) | C17—C18—C19 | 120.4 (3) |
O4i—Co2—O2 | 114.01 (7) | C17—C18—H18 | 119.8 |
O4i—Co2—O3 | 110.28 (7) | C19—C18—H18 | 119.8 |
O2—Co2—O3 | 82.17 (7) | C22—C27—C26 | 121.4 (3) |
O4i—Co2—N2 | 110.36 (8) | C22—C27—H27 | 119.3 |
O2—Co2—N2 | 134.74 (8) | C26—C27—H27 | 119.3 |
O3—Co2—N2 | 90.87 (8) | C16—C15—C20 | 118.7 (2) |
O4i—Co2—O4 | 79.59 (7) | C16—C15—C21 | 124.8 (2) |
O2—Co2—O4 | 91.38 (7) | C20—C15—C21 | 116.4 (2) |
O3—Co2—O4 | 169.75 (7) | C36—C35—C39 | 116.8 (3) |
N2—Co2—O4 | 88.04 (8) | C36—C35—C34 | 124.2 (3) |
C2—O1—Co1 | 129.03 (16) | C39—C35—C34 | 119.0 (3) |
C16—O3—Co2 | 125.15 (15) | C36—C37—C38 | 119.6 (3) |
C16—O3—Co1 | 131.84 (15) | C36—C37—H37 | 120.2 |
Co2—O3—Co1 | 98.36 (7) | C38—C37—H37 | 120.2 |
C9—O2—Co2 | 125.85 (15) | C13—C12—C11 | 119.5 (3) |
C9—O2—Co1 | 116.02 (14) | C13—C12—H12 | 120.2 |
Co2—O2—Co1 | 103.01 (7) | C11—C12—H12 | 120.2 |
C29—N3—C40 | 117.6 (2) | C26—C25—C24 | 120.5 (3) |
C29—N3—Co1 | 129.04 (19) | C26—C25—H25 | 119.7 |
C40—N3—Co1 | 113.36 (17) | C24—C25—H25 | 119.7 |
N3—C40—C32 | 122.8 (3) | C18—C17—C16 | 121.8 (3) |
N3—C40—C39 | 117.5 (2) | C18—C17—H17 | 119.1 |
C32—C40—C39 | 119.6 (2) | C16—C17—H17 | 119.1 |
C31—C32—C40 | 117.3 (3) | C33—C34—C35 | 121.1 (3) |
C31—C32—C33 | 123.9 (3) | C33—C34—H34 | 119.4 |
C40—C32—C33 | 118.8 (3) | C35—C34—H34 | 119.4 |
C21—N2—C28 | 117.2 (2) | C31—C30—C29 | 119.3 (3) |
C21—N2—Co2 | 122.97 (18) | C31—C30—H30 | 120.3 |
C28—N2—Co2 | 118.87 (18) | C29—C30—H30 | 120.3 |
C7—N1—C14 | 117.2 (2) | N2—C28—C22 | 113.7 (2) |
C7—N1—Co1 | 123.89 (18) | N2—C28—H28A | 108.8 |
C14—N1—Co1 | 118.66 (16) | C22—C28—H28A | 108.8 |
N2—C21—C15 | 127.3 (3) | N2—C28—H28B | 108.8 |
N2—C21—H21 | 116.4 | C22—C28—H28B | 108.8 |
C15—C21—H21 | 116.4 | H28A—C28—H28B | 107.7 |
O4—C23—C22 | 119.4 (2) | C2—C3—C4 | 122.0 (3) |
O4—C23—C24 | 121.1 (3) | C2—C3—H3 | 119.0 |
C22—C23—C24 | 119.5 (2) | C4—C3—H3 | 119.0 |
O3—C16—C15 | 122.7 (2) | C25—C26—C27 | 119.4 (3) |
O3—C16—C17 | 119.8 (2) | C25—C26—H26 | 120.3 |
C15—C16—C17 | 117.6 (2) | C27—C26—H26 | 120.3 |
O2—C9—C10 | 121.0 (3) | C20—C19—C18 | 118.7 (3) |
O2—C9—C8 | 119.6 (2) | C20—C19—H19 | 120.6 |
C10—C9—C8 | 119.3 (3) | C18—C19—H19 | 120.6 |
C38—N4—C39 | 118.4 (2) | C37—C36—C35 | 120.0 (3) |
C38—N4—Co1 | 127.0 (2) | C37—C36—H36 | 120.0 |
C39—N4—Co1 | 114.58 (17) | C35—C36—H36 | 120.0 |
C23—C24—C25 | 120.3 (3) | C19—C20—C15 | 122.6 (3) |
C23—C24—H24 | 119.9 | C19—C20—H20 | 118.7 |
C25—C24—H24 | 119.9 | C15—C20—H20 | 118.7 |
O1—C2—C1 | 124.5 (2) | C12—C11—C10 | 121.0 (3) |
O1—C2—C3 | 118.5 (2) | C12—C11—H11 | 119.5 |
C1—C2—C3 | 117.0 (3) | C10—C11—H11 | 119.5 |
N4—C39—C35 | 123.0 (3) | C30—C31—C32 | 119.4 (3) |
N4—C39—C40 | 117.5 (2) | C30—C31—H31 | 120.3 |
C35—C39—C40 | 119.5 (3) | C32—C31—H31 | 120.3 |
C13—C8—C9 | 119.3 (3) | C5—C6—C1 | 122.2 (3) |
C13—C8—C14 | 121.6 (3) | C5—C6—H6 | 118.9 |
C9—C8—C14 | 119.1 (2) | C1—C6—H6 | 118.9 |
N1—C7—C1 | 127.4 (3) | C34—C33—C32 | 121.8 (3) |
N1—C7—H7 | 116.3 | C34—C33—H33 | 119.1 |
C1—C7—H7 | 116.3 | C32—C33—H33 | 119.1 |
C23—C22—C27 | 118.8 (3) | C5—C4—C3 | 121.0 (3) |
C23—C22—C28 | 118.8 (3) | C5—C4—H4 | 119.5 |
C27—C22—C28 | 122.3 (3) | C3—C4—H4 | 119.5 |
N3—C29—C30 | 123.5 (3) | C6—C5—C4 | 118.6 (3) |
N3—C29—H29 | 118.2 | C6—C5—H5 | 120.7 |
C30—C29—H29 | 118.2 | C4—C5—H5 | 120.7 |
C9—C10—C11 | 119.8 (3) | C23—O4—Co2i | 135.18 (14) |
C9—C10—H10 | 120.1 | C23—O4—Co2 | 118.77 (15) |
C11—C10—H10 | 120.1 | Co2i—O4—Co2 | 100.41 (7) |
C12—C13—C8 | 121.0 (3) | ||
C29—N3—C40—C32 | −2.1 (4) | C13—C8—C14—N1 | 123.4 (3) |
Co1—N3—C40—C32 | 179.26 (19) | C9—C8—C14—N1 | −58.0 (3) |
C29—N3—C40—C39 | 178.2 (2) | C23—C22—C27—C26 | −2.0 (4) |
Co1—N3—C40—C39 | −0.5 (3) | C28—C22—C27—C26 | 173.5 (3) |
N3—C40—C32—C31 | 1.5 (4) | O3—C16—C15—C20 | −179.9 (3) |
C39—C40—C32—C31 | −178.8 (2) | C17—C16—C15—C20 | 0.0 (4) |
N3—C40—C32—C33 | −177.5 (2) | O3—C16—C15—C21 | 1.8 (4) |
C39—C40—C32—C33 | 2.3 (4) | C17—C16—C15—C21 | −178.2 (3) |
C28—N2—C21—C15 | −176.1 (3) | N2—C21—C15—C16 | −8.8 (5) |
Co2—N2—C21—C15 | −7.5 (5) | N2—C21—C15—C20 | 172.9 (3) |
Co2—O3—C16—C15 | 20.3 (3) | N4—C39—C35—C36 | −0.1 (4) |
Co1—O3—C16—C15 | −130.0 (2) | C40—C39—C35—C36 | 179.3 (3) |
Co2—O3—C16—C17 | −159.69 (19) | N4—C39—C35—C34 | −178.8 (3) |
Co1—O3—C16—C17 | 50.0 (3) | C40—C39—C35—C34 | 0.6 (4) |
Co2—O2—C9—C10 | 107.2 (2) | N4—C38—C37—C36 | 0.3 (5) |
Co1—O2—C9—C10 | −121.4 (2) | C8—C13—C12—C11 | 0.8 (5) |
Co2—O2—C9—C8 | −74.8 (3) | C23—C24—C25—C26 | −0.2 (4) |
Co1—O2—C9—C8 | 56.6 (3) | C19—C18—C17—C16 | 1.1 (5) |
O4—C23—C24—C25 | 175.5 (2) | O3—C16—C17—C18 | 178.3 (3) |
C22—C23—C24—C25 | −2.6 (4) | C15—C16—C17—C18 | −1.7 (4) |
Co1—O1—C2—C1 | 4.9 (4) | C36—C35—C34—C33 | −177.3 (3) |
Co1—O1—C2—C3 | −176.14 (19) | C39—C35—C34—C33 | 1.3 (5) |
C38—N4—C39—C35 | 2.6 (4) | N3—C29—C30—C31 | 1.0 (4) |
Co1—N4—C39—C35 | −175.3 (2) | C21—N2—C28—C22 | −142.7 (3) |
C38—N4—C39—C40 | −176.9 (2) | Co2—N2—C28—C22 | 48.2 (3) |
Co1—N4—C39—C40 | 5.2 (3) | C23—C22—C28—N2 | −62.4 (4) |
N3—C40—C39—N4 | −3.2 (3) | C27—C22—C28—N2 | 122.2 (3) |
C32—C40—C39—N4 | 177.1 (2) | O1—C2—C3—C4 | −179.9 (3) |
N3—C40—C39—C35 | 177.4 (2) | C1—C2—C3—C4 | −0.9 (5) |
C32—C40—C39—C35 | −2.4 (4) | C24—C25—C26—C27 | 2.0 (5) |
O2—C9—C8—C13 | −179.6 (2) | C22—C27—C26—C25 | −0.9 (5) |
C10—C9—C8—C13 | −1.6 (4) | C17—C18—C19—C20 | 1.3 (6) |
O2—C9—C8—C14 | 1.8 (3) | C38—C37—C36—C35 | 2.2 (5) |
C10—C9—C8—C14 | 179.8 (2) | C39—C35—C36—C37 | −2.3 (5) |
C14—N1—C7—C1 | −173.7 (3) | C34—C35—C36—C37 | 176.3 (3) |
Co1—N1—C7—C1 | 0.1 (4) | C18—C19—C20—C15 | −3.0 (6) |
O4—C23—C22—C27 | −174.5 (2) | C16—C15—C20—C19 | 2.4 (6) |
C24—C23—C22—C27 | 3.7 (4) | C21—C15—C20—C19 | −179.3 (4) |
O4—C23—C22—C28 | 9.9 (4) | C13—C12—C11—C10 | −1.6 (5) |
C24—C23—C22—C28 | −171.9 (2) | C9—C10—C11—C12 | 0.8 (5) |
C40—N3—C29—C30 | 0.8 (4) | C29—C30—C31—C32 | −1.7 (4) |
Co1—N3—C29—C30 | 179.2 (2) | C40—C32—C31—C30 | 0.5 (4) |
O2—C9—C10—C11 | 178.8 (2) | C33—C32—C31—C30 | 179.4 (3) |
C8—C9—C10—C11 | 0.8 (4) | C2—C1—C6—C5 | −1.2 (6) |
C9—C8—C13—C12 | 0.8 (4) | C7—C1—C6—C5 | −178.8 (4) |
C14—C8—C13—C12 | 179.4 (3) | C35—C34—C33—C32 | −1.5 (5) |
O1—C2—C1—C6 | −179.6 (3) | C31—C32—C33—C34 | −179.2 (3) |
C3—C2—C1—C6 | 1.4 (4) | C40—C32—C33—C34 | −0.3 (5) |
O1—C2—C1—C7 | −2.2 (5) | C2—C3—C4—C5 | 0.0 (6) |
C3—C2—C1—C7 | 178.8 (3) | C1—C6—C5—C4 | 0.4 (7) |
N1—C7—C1—C2 | −0.4 (5) | C3—C4—C5—C6 | 0.2 (7) |
N1—C7—C1—C6 | 177.1 (3) | C22—C23—O4—Co2i | −100.5 (3) |
C39—N4—C38—C37 | −2.7 (4) | C24—C23—O4—Co2i | 81.4 (3) |
Co1—N4—C38—C37 | 174.9 (2) | C22—C23—O4—Co2 | 47.2 (3) |
C7—N1—C14—C8 | −138.6 (2) | C24—C23—O4—Co2 | −130.9 (2) |
Co1—N1—C14—C8 | 47.2 (3) |
Symmetry code: (i) −x, −y+2, −z+2. |
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