The Co
III atom in the title complex, [Co(C
2H
3O
2)(C
4H
9NO)
2(C
15H
11N
3O
5)], is coordinated by phenol O, carbonyl O and hydrazine N atoms of the
N-salicylaldehyde-
N′-(
o-nitrophenoxyacyl)hydrazone ligand,
L2−, one acetoxy O atom, and two N atoms of two coordinated morpholine molecules, forming an elongated octahedron. There is an intermolecular N—H
O hydrogen bond between two morpholine molecules from two neighbouring complex molecules, generating an extended chain structure.
Supporting information
CCDC reference: 283943
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.038
- wR factor = 0.102
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level A
DIFF020_ALERT_1_A _diffrn_standards_interval_count and
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
TYPE108_ALERT_1_A _atom_site_aniso_U_33 is not of type numb.
PLAT211_ALERT_2_A ADP of Atom N2 is NPD ..................... ?
PLAT217_ALERT_1_A Incomplete U(aniso) data for ................... N2
Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.752 0.934
Tmin(prime) and Tmax expected: 0.871 0.934
RR(prime) = 0.864
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.86
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.33 Ratio
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.87 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13
PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3
O8 -CO1 -N1 -C7 135.40 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8
O8 -CO1 -N1 -N2 -44.20 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14
O2 -CO1 -O1 -C1 8.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19
O1 -CO1 -O2 -C8 8.00 4.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39
N5 -CO1 -N4 -C19 61.10 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 44
N5 -CO1 -N4 -C16 -165.80 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 49
N4 -CO1 -N5 -C23 78.30 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 54
N4 -CO1 -N5 -C20 -147.80 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 55
N1 -CO1 -O8 -C24 164.90 0.50 1.555 1.555 1.555 1.555
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 26.70 Deg.
O5A -N3 -O5B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 36.90 Deg.
O4B -N3 -O4A 1.555 1.555 1.555
4 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
20 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
10 ALERT type 4 Improvement, methodology, query or suggestion
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: SHELXL97-2 (Sheldrick,1997).
Acetato-bis(morpholine-
N)[
N-salicylaldehyde-N'-
(
O-nitrophenoxyacyl)hydrazonato-O,
N,
O']cobalt(III)
top
Crystal data top
[Co(C2H3O2)(C4H9NO)2(C15H11N3O5)] | F(000) = 2528 |
Mr = 605.49 | Dx = 1.452 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 6294 reflections |
a = 27.561 (2) Å | θ = 2.3–27.2° |
b = 13.3497 (10) Å | µ = 0.68 mm−1 |
c = 16.3934 (8) Å | T = 293 K |
β = 113.349 (3)° | Block, red |
V = 5537.7 (6) Å3 | 0.20 × 0.12 × 0.10 mm |
Z = 8 | |
Data collection top
Rigaku Weissenberg IP diffractometer | 6294 independent reflections |
Radiation source: fine-focus sealed tube | 4612 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.000 |
scintillation counter scans | θmax = 27.5°, θmin = 2.0° |
Absorption correction: ψ scan (TEXRAY; Molecular Structure Corporation, 1999) | h = 0→35 |
Tmin = 0.752, Tmax = 0.934 | k = 0→17 |
6294 measured reflections | l = −21→19 |
Refinement top
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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.102 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0502P)2 + 1.6508P] where P = (Fo2 + 2Fc2)/3 |
6294 reflections | (Δ/σ)max = 0.001 |
362 parameters | Δρmax = 0.43 e Å−3 |
0 restraints | Δρmin = −0.36 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.331662 (10) | 0.43444 (2) | 0.273738 (17) | 0.03024 (9) | |
N1 | 0.34058 (6) | 0.32863 (13) | 0.20755 (11) | 0.0338 (4) | |
N2 | 0.29864 (6) | 0.31523 (14) | 0.12423 (11) | 0.0359 (4) | |
N3 | 0.10927 (9) | 0.48052 (19) | 0.11726 (16) | 0.0599 (6) | |
O6 | 0.21893 (7) | 0.21529 (13) | 0.35711 (13) | 0.0562 (5) | |
O7 | 0.44117 (7) | 0.64853 (17) | 0.17721 (13) | 0.0698 (6) | |
O1 | 0.39186 (6) | 0.40674 (12) | 0.37640 (9) | 0.0398 (3) | |
O2 | 0.27128 (5) | 0.46026 (10) | 0.16893 (9) | 0.0334 (3) | |
O3 | 0.17423 (6) | 0.41202 (13) | 0.04287 (10) | 0.0465 (4) | |
O4A | 0.10609 (14) | 0.3880 (3) | 0.1337 (2) | 0.0616 (8)* | 0.60 |
O4B | 0.0805 (3) | 0.4193 (6) | 0.1248 (5) | 0.096 (2)* | 0.40 |
O5A | 0.1198 (2) | 0.5404 (4) | 0.1769 (4) | 0.0957 (16)* | 0.60 |
O5B | 0.1398 (2) | 0.5353 (5) | 0.1756 (4) | 0.0630 (15)* | 0.40 |
N4 | 0.29069 (6) | 0.35080 (13) | 0.32479 (11) | 0.0333 (4) | |
H04 | 0.3038 | 0.3793 | 0.3806 | 0.051 (7)* | |
N5 | 0.36940 (7) | 0.53381 (14) | 0.22806 (11) | 0.0370 (4) | |
H05 | 0.3425 | 0.5788 | 0.2117 | 0.062 (9)* | |
O8 | 0.31935 (6) | 0.55378 (11) | 0.32806 (9) | 0.0389 (3) | |
O9 | 0.30423 (8) | 0.50262 (13) | 0.44549 (11) | 0.0548 (4) | |
C1 | 0.42914 (8) | 0.34325 (19) | 0.38028 (14) | 0.0416 (5) | |
C2 | 0.42573 (8) | 0.27447 (19) | 0.31194 (15) | 0.0428 (5) | |
C3 | 0.46793 (10) | 0.2087 (2) | 0.32542 (18) | 0.0588 (7) | |
H3A | 0.4653 | 0.1628 | 0.2811 | 0.071* | |
C4 | 0.51283 (11) | 0.2100 (3) | 0.4018 (2) | 0.0725 (9) | |
H4A | 0.5405 | 0.1662 | 0.4092 | 0.087* | |
C5 | 0.51631 (10) | 0.2772 (3) | 0.4674 (2) | 0.0708 (9) | |
H5A | 0.5468 | 0.2785 | 0.5193 | 0.085* | |
C6 | 0.47607 (9) | 0.3424 (2) | 0.45841 (16) | 0.0562 (7) | |
H6A | 0.4797 | 0.3866 | 0.5043 | 0.067* | |
C7 | 0.38032 (8) | 0.26856 (18) | 0.22962 (14) | 0.0410 (5) | |
H7A | 0.3795 | 0.2184 | 0.1898 | 0.049* | |
C8 | 0.26617 (8) | 0.39042 (16) | 0.11181 (13) | 0.0335 (4) | |
C9 | 0.22046 (8) | 0.39987 (18) | 0.02365 (13) | 0.0382 (5) | |
H9A | 0.2251 | 0.4574 | −0.0086 | 0.046* | |
H9B | 0.2174 | 0.3403 | −0.0119 | 0.046* | |
C10 | 0.13482 (8) | 0.47146 (17) | −0.01003 (14) | 0.0377 (5) | |
C11 | 0.10082 (9) | 0.5081 (2) | 0.02612 (17) | 0.0495 (6) | |
C12 | 0.05994 (14) | 0.5716 (3) | −0.0200 (3) | 0.0951 (13) | |
H12A | 0.0383 | 0.5973 | 0.0064 | 0.114* | |
C13 | 0.05160 (15) | 0.5963 (3) | −0.1059 (3) | 0.1113 (16) | |
H13A | 0.0241 | 0.6393 | −0.1380 | 0.134* | |
C14 | 0.08361 (12) | 0.5578 (3) | −0.1445 (2) | 0.0785 (10) | |
H14A | 0.0770 | 0.5734 | −0.2032 | 0.094* | |
C15 | 0.12529 (9) | 0.4965 (2) | −0.09721 (15) | 0.0483 (6) | |
H15A | 0.1471 | 0.4718 | −0.1236 | 0.058* | |
C16 | 0.30061 (9) | 0.24172 (17) | 0.33648 (17) | 0.0449 (5) | |
H16A | 0.3384 | 0.2297 | 0.3647 | 0.054* | |
H16B | 0.2874 | 0.2094 | 0.2788 | 0.054* | |
C17 | 0.27393 (10) | 0.19668 (19) | 0.39272 (18) | 0.0533 (6) | |
H17A | 0.2799 | 0.1249 | 0.3972 | 0.064* | |
H17B | 0.2897 | 0.2244 | 0.4522 | 0.064* | |
C18 | 0.20909 (10) | 0.32023 (19) | 0.34740 (19) | 0.0526 (6) | |
H18A | 0.2240 | 0.3519 | 0.4054 | 0.063* | |
H18B | 0.1713 | 0.3320 | 0.3226 | 0.063* | |
C19 | 0.23285 (8) | 0.36697 (19) | 0.28745 (15) | 0.0430 (5) | |
H19A | 0.2171 | 0.3372 | 0.2288 | 0.052* | |
H19B | 0.2254 | 0.4382 | 0.2818 | 0.052* | |
C20 | 0.37820 (10) | 0.5128 (2) | 0.14597 (15) | 0.0526 (6) | |
H20A | 0.3460 | 0.4866 | 0.1005 | 0.063* | |
H20B | 0.4056 | 0.4625 | 0.1583 | 0.063* | |
C21 | 0.39450 (11) | 0.6075 (3) | 0.11246 (18) | 0.0679 (9) | |
H21A | 0.4003 | 0.5925 | 0.0591 | 0.081* | |
H21B | 0.3662 | 0.6564 | 0.0972 | 0.081* | |
C22 | 0.43406 (11) | 0.6698 (2) | 0.2566 (2) | 0.0605 (7) | |
H22A | 0.4068 | 0.7203 | 0.2445 | 0.073* | |
H22B | 0.4666 | 0.6969 | 0.3004 | 0.073* | |
C23 | 0.41873 (9) | 0.57766 (19) | 0.29389 (15) | 0.0473 (6) | |
H23A | 0.4469 | 0.5286 | 0.3096 | 0.057* | |
H23B | 0.4137 | 0.5952 | 0.3474 | 0.057* | |
C24 | 0.31576 (8) | 0.56713 (17) | 0.40205 (14) | 0.0374 (5) | |
C25 | 0.32597 (13) | 0.6726 (2) | 0.43526 (19) | 0.0638 (8) | |
H25A | 0.3426 | 0.7133 | 0.4036 | 0.099 (11)* | |
H25B | 0.2931 | 0.7030 | 0.4289 | 0.119* | |
H25C | 0.3485 | 0.6719 | 0.4974 | 0.119* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.03312 (14) | 0.03254 (15) | 0.02730 (14) | 0.00064 (12) | 0.01436 (10) | −0.00236 (11) |
N1 | 0.0327 (8) | 0.0384 (10) | 0.0317 (9) | 0.0014 (7) | 0.0142 (7) | −0.0036 (7) |
N2 | 0.0357 (9) | 0.0410 (11) | 0.0296 (9) | 0.0009 (8) | 0.0113 (7) | −0.0050 (7) |
N3 | 0.0616 (14) | 0.0615 (16) | 0.0674 (15) | −0.0055 (12) | 0.0370 (12) | −0.0091 (12) |
O6 | 0.0579 (10) | 0.0432 (10) | 0.0798 (13) | −0.0078 (8) | 0.0403 (9) | 0.0016 (9) |
O7 | 0.0535 (11) | 0.0968 (16) | 0.0627 (12) | −0.0293 (11) | 0.0270 (9) | 0.0053 (11) |
O1 | 0.0388 (8) | 0.0462 (9) | 0.0322 (8) | 0.0037 (7) | 0.0117 (6) | −0.0029 (6) |
O2 | 0.0369 (7) | 0.0340 (8) | 0.0309 (7) | 0.0024 (6) | 0.0152 (6) | −0.0013 (6) |
O3 | 0.0373 (8) | 0.0619 (11) | 0.0422 (9) | 0.0091 (7) | 0.0177 (6) | 0.0156 (8) |
N4 | 0.0374 (9) | 0.0318 (9) | 0.0332 (9) | 0.0003 (7) | 0.0167 (7) | −0.0016 (7) |
N5 | 0.0356 (9) | 0.0433 (10) | 0.0344 (9) | −0.0056 (8) | 0.0163 (7) | −0.0023 (8) |
O8 | 0.0537 (9) | 0.0356 (9) | 0.0336 (8) | 0.0013 (7) | 0.0241 (6) | −0.0022 (6) |
O9 | 0.0891 (13) | 0.0455 (10) | 0.0405 (9) | −0.0079 (9) | 0.0370 (9) | −0.0048 (7) |
C1 | 0.0347 (11) | 0.0522 (14) | 0.0378 (12) | 0.0027 (10) | 0.0143 (9) | 0.0046 (10) |
C2 | 0.0377 (11) | 0.0515 (14) | 0.0416 (12) | 0.0103 (10) | 0.0183 (9) | 0.0047 (10) |
C3 | 0.0509 (14) | 0.0726 (19) | 0.0560 (16) | 0.0223 (13) | 0.0244 (12) | 0.0031 (13) |
C4 | 0.0468 (14) | 0.100 (3) | 0.0680 (19) | 0.0325 (16) | 0.0199 (13) | 0.0116 (17) |
C5 | 0.0413 (14) | 0.102 (3) | 0.0547 (17) | 0.0154 (15) | 0.0035 (12) | 0.0064 (16) |
C6 | 0.0424 (13) | 0.0761 (19) | 0.0409 (13) | 0.0049 (13) | 0.0068 (10) | −0.0014 (12) |
C7 | 0.0432 (12) | 0.0436 (13) | 0.0401 (12) | 0.0073 (10) | 0.0207 (9) | −0.0038 (9) |
C8 | 0.0359 (10) | 0.0371 (12) | 0.0304 (10) | −0.0022 (9) | 0.0163 (8) | −0.0013 (8) |
C9 | 0.0364 (11) | 0.0460 (13) | 0.0326 (11) | 0.0033 (9) | 0.0139 (8) | 0.0021 (9) |
C10 | 0.0320 (10) | 0.0342 (11) | 0.0423 (12) | −0.0045 (9) | 0.0099 (9) | 0.0006 (9) |
C11 | 0.0481 (13) | 0.0456 (14) | 0.0582 (15) | 0.0032 (11) | 0.0249 (11) | 0.0066 (12) |
C12 | 0.084 (2) | 0.096 (3) | 0.126 (3) | 0.049 (2) | 0.064 (2) | 0.045 (2) |
C13 | 0.089 (3) | 0.130 (4) | 0.128 (3) | 0.066 (3) | 0.056 (2) | 0.082 (3) |
C14 | 0.0597 (17) | 0.096 (3) | 0.073 (2) | 0.0140 (17) | 0.0187 (15) | 0.0432 (18) |
C15 | 0.0431 (12) | 0.0530 (15) | 0.0435 (13) | −0.0051 (11) | 0.0116 (10) | 0.0094 (11) |
C16 | 0.0486 (13) | 0.0326 (12) | 0.0596 (15) | 0.0032 (10) | 0.0280 (11) | 0.0039 (10) |
C17 | 0.0585 (15) | 0.0400 (14) | 0.0672 (17) | −0.0002 (11) | 0.0311 (13) | 0.0121 (12) |
C18 | 0.0523 (14) | 0.0488 (16) | 0.0707 (17) | 0.0001 (12) | 0.0394 (13) | 0.0034 (12) |
C19 | 0.0389 (11) | 0.0447 (13) | 0.0487 (13) | 0.0029 (10) | 0.0209 (10) | 0.0036 (10) |
C20 | 0.0578 (14) | 0.0694 (18) | 0.0386 (13) | −0.0176 (13) | 0.0278 (11) | −0.0069 (12) |
C21 | 0.0587 (16) | 0.099 (2) | 0.0493 (16) | −0.0220 (16) | 0.0253 (13) | 0.0113 (15) |
C22 | 0.0494 (14) | 0.0603 (17) | 0.0728 (18) | −0.0184 (13) | 0.0253 (13) | −0.0063 (14) |
C23 | 0.0418 (12) | 0.0580 (16) | 0.0412 (13) | −0.0114 (11) | 0.0155 (9) | −0.0084 (11) |
C24 | 0.0407 (11) | 0.0393 (12) | 0.0335 (11) | 0.0030 (10) | 0.0162 (8) | −0.0017 (9) |
C25 | 0.101 (2) | 0.0459 (15) | 0.0615 (17) | −0.0086 (15) | 0.0498 (16) | −0.0147 (13) |
Geometric parameters (Å, º) top
Co1—N1 | 1.8560 (17) | C5—H5A | 0.9300 |
Co1—O1 | 1.8731 (14) | C6—H6A | 0.9300 |
Co1—O2 | 1.8905 (13) | C7—H7A | 0.9300 |
Co1—O8 | 1.9199 (14) | C8—C9 | 1.499 (3) |
Co1—N4 | 1.9929 (17) | C9—H9A | 0.9700 |
Co1—N5 | 2.0049 (17) | C9—H9B | 0.9700 |
N1—C7 | 1.288 (3) | C10—C11 | 1.381 (3) |
N1—N2 | 1.408 (2) | C10—C15 | 1.388 (3) |
N2—C8 | 1.306 (3) | C11—C12 | 1.373 (4) |
N3—O4B | 1.179 (7) | C12—C13 | 1.374 (5) |
N3—O5A | 1.206 (6) | C12—H12A | 0.9300 |
N3—O5B | 1.233 (6) | C13—C14 | 1.373 (5) |
N3—O4A | 1.275 (4) | C13—H13A | 0.9300 |
N3—C11 | 1.465 (3) | C14—C15 | 1.372 (4) |
O6—C17 | 1.414 (3) | C14—H14A | 0.9300 |
O6—C18 | 1.424 (3) | C15—H15A | 0.9300 |
O7—C21 | 1.414 (3) | C16—C17 | 1.513 (3) |
O7—C22 | 1.419 (3) | C16—H16A | 0.9700 |
O1—C1 | 1.314 (3) | C16—H16B | 0.9700 |
O2—C8 | 1.289 (2) | C17—H17A | 0.9700 |
O3—C10 | 1.347 (3) | C17—H17B | 0.9700 |
O3—C9 | 1.438 (2) | C18—C19 | 1.515 (3) |
O4A—O4B | 0.783 (7) | C18—H18A | 0.9700 |
O5A—O5B | 0.564 (7) | C18—H18B | 0.9700 |
N4—C19 | 1.479 (3) | C19—H19A | 0.9700 |
N4—C16 | 1.480 (3) | C19—H19B | 0.9700 |
N4—H04 | 0.9226 | C20—C21 | 1.516 (4) |
N5—C23 | 1.481 (3) | C20—H20A | 0.9700 |
N5—C20 | 1.486 (3) | C20—H20B | 0.9700 |
N5—H05 | 0.9077 | C21—H21A | 0.9700 |
O8—C24 | 1.268 (2) | C21—H21B | 0.9700 |
O9—C24 | 1.237 (3) | C22—C23 | 1.507 (4) |
C1—C6 | 1.414 (3) | C22—H22A | 0.9700 |
C1—C2 | 1.423 (3) | C22—H22B | 0.9700 |
C2—C3 | 1.404 (3) | C23—H23A | 0.9700 |
C2—C7 | 1.433 (3) | C23—H23B | 0.9700 |
C3—C4 | 1.368 (4) | C24—C25 | 1.496 (3) |
C3—H3A | 0.9300 | C25—H25A | 0.9803 |
C4—C5 | 1.374 (4) | C25—H25B | 0.9602 |
C4—H4A | 0.9300 | C25—H25C | 0.9600 |
C5—C6 | 1.371 (4) | | |
| | | |
N1—Co1—O1 | 95.72 (7) | O3—C9—H9B | 110.5 |
N1—Co1—O2 | 83.13 (7) | C8—C9—H9B | 110.5 |
O1—Co1—O2 | 178.85 (6) | H9A—C9—H9B | 108.7 |
N1—Co1—O8 | 172.51 (7) | O3—C10—C11 | 116.3 (2) |
O1—Co1—O8 | 90.20 (6) | O3—C10—C15 | 125.5 (2) |
O2—Co1—O8 | 90.94 (6) | C11—C10—C15 | 118.2 (2) |
N1—Co1—N4 | 92.73 (7) | C12—C11—C10 | 122.0 (3) |
O1—Co1—N4 | 87.69 (7) | C12—C11—N3 | 118.7 (3) |
O2—Co1—N4 | 92.44 (6) | C10—C11—N3 | 119.2 (2) |
O8—Co1—N4 | 92.09 (7) | C11—C12—C13 | 118.7 (3) |
N1—Co1—N5 | 94.40 (8) | C11—C12—H12A | 120.7 |
O1—Co1—N5 | 93.46 (7) | C13—C12—H12A | 120.7 |
O2—Co1—N5 | 86.56 (7) | C14—C13—C12 | 120.4 (3) |
O8—Co1—N5 | 80.64 (7) | C14—C13—H13A | 119.8 |
N4—Co1—N5 | 172.63 (7) | C12—C13—H13A | 119.8 |
C7—N1—N2 | 118.25 (17) | C15—C14—C13 | 120.6 (3) |
C7—N1—Co1 | 127.19 (15) | C15—C14—H14A | 119.7 |
N2—N1—Co1 | 114.57 (12) | C13—C14—H14A | 119.7 |
C8—N2—N1 | 107.58 (16) | C14—C15—C10 | 120.0 (3) |
O4B—N3—O5A | 109.2 (5) | C14—C15—H15A | 120.0 |
O4B—N3—O5B | 127.6 (5) | C10—C15—H15A | 120.0 |
O5A—N3—O5B | 26.7 (3) | N4—C16—C17 | 111.12 (19) |
O4B—N3—O4A | 36.9 (4) | N4—C16—H16A | 109.4 |
O5A—N3—O4A | 119.0 (4) | C17—C16—H16A | 109.4 |
O5B—N3—O4A | 119.6 (4) | N4—C16—H16B | 109.4 |
O4B—N3—C11 | 116.1 (4) | C17—C16—H16B | 109.4 |
O5A—N3—C11 | 123.4 (3) | H16A—C16—H16B | 108.0 |
O5B—N3—C11 | 115.2 (3) | O6—C17—C16 | 112.3 (2) |
O4A—N3—C11 | 117.6 (3) | O6—C17—H17A | 109.1 |
C17—O6—C18 | 110.15 (19) | C16—C17—H17A | 109.1 |
C21—O7—C22 | 110.54 (19) | O6—C17—H17B | 109.1 |
C1—O1—Co1 | 124.62 (14) | C16—C17—H17B | 109.1 |
C8—O2—Co1 | 109.36 (12) | H17A—C17—H17B | 107.9 |
C10—O3—C9 | 118.94 (17) | O6—C18—C19 | 111.5 (2) |
O4B—O4A—N3 | 64.9 (6) | O6—C18—H18A | 109.3 |
O4A—O4B—N3 | 78.2 (7) | C19—C18—H18A | 109.3 |
O5B—O5A—N3 | 79.3 (10) | O6—C18—H18B | 109.3 |
O5A—O5B—N3 | 73.9 (10) | C19—C18—H18B | 109.3 |
C19—N4—C16 | 108.10 (17) | H18A—C18—H18B | 108.0 |
C19—N4—Co1 | 116.20 (13) | N4—C19—C18 | 110.08 (19) |
C16—N4—Co1 | 119.95 (13) | N4—C19—H19A | 109.6 |
C19—N4—H04 | 106.5 | C18—C19—H19A | 109.6 |
C16—N4—H04 | 107.4 | N4—C19—H19B | 109.6 |
Co1—N4—H04 | 97.0 | C18—C19—H19B | 109.6 |
C23—N5—C20 | 107.60 (17) | H19A—C19—H19B | 108.2 |
C23—N5—Co1 | 116.86 (14) | N5—C20—C21 | 110.4 (2) |
C20—N5—Co1 | 120.55 (15) | N5—C20—H20A | 109.6 |
C23—N5—H05 | 111.1 | C21—C20—H20A | 109.6 |
C20—N5—H05 | 105.4 | N5—C20—H20B | 109.6 |
Co1—N5—H05 | 93.7 | C21—C20—H20B | 109.6 |
C24—O8—Co1 | 130.95 (15) | H20A—C20—H20B | 108.1 |
O1—C1—C6 | 117.8 (2) | O7—C21—C20 | 111.3 (2) |
O1—C1—C2 | 124.88 (19) | O7—C21—H21A | 109.4 |
C6—C1—C2 | 117.3 (2) | C20—C21—H21A | 109.4 |
C3—C2—C1 | 119.2 (2) | O7—C21—H21B | 109.4 |
C3—C2—C7 | 118.3 (2) | C20—C21—H21B | 109.4 |
C1—C2—C7 | 122.52 (19) | H21A—C21—H21B | 108.0 |
C4—C3—C2 | 121.9 (3) | O7—C22—C23 | 111.8 (2) |
C4—C3—H3A | 119.0 | O7—C22—H22A | 109.3 |
C2—C3—H3A | 119.0 | C23—C22—H22A | 109.3 |
C3—C4—C5 | 118.8 (3) | O7—C22—H22B | 109.3 |
C3—C4—H4A | 120.6 | C23—C22—H22B | 109.3 |
C5—C4—H4A | 120.6 | H22A—C22—H22B | 107.9 |
C6—C5—C4 | 121.9 (2) | N5—C23—C22 | 110.6 (2) |
C6—C5—H5A | 119.1 | N5—C23—H23A | 109.5 |
C4—C5—H5A | 119.1 | C22—C23—H23A | 109.5 |
C5—C6—C1 | 120.9 (3) | N5—C23—H23B | 109.5 |
C5—C6—H6A | 119.6 | C22—C23—H23B | 109.5 |
C1—C6—H6A | 119.6 | H23A—C23—H23B | 108.1 |
N1—C7—C2 | 123.9 (2) | O9—C24—O8 | 126.0 (2) |
N1—C7—H7A | 118.0 | O9—C24—C25 | 120.0 (2) |
C2—C7—H7A | 118.0 | O8—C24—C25 | 113.9 (2) |
O2—C8—N2 | 124.89 (18) | C24—C25—H25A | 112.9 |
O2—C8—C9 | 116.57 (18) | C24—C25—H25B | 108.9 |
N2—C8—C9 | 118.50 (18) | H25A—C25—H25B | 109.0 |
O3—C9—C8 | 106.11 (16) | C24—C25—H25C | 109.0 |
O3—C9—H9A | 110.5 | H25A—C25—H25C | 109.0 |
C8—C9—H9A | 110.5 | H25B—C25—H25C | 107.8 |
| | | |
O1—Co1—N1—C7 | −6.7 (2) | O1—C1—C2—C3 | −178.3 (2) |
O2—Co1—N1—C7 | 173.2 (2) | C6—C1—C2—C3 | 1.1 (4) |
O8—Co1—N1—C7 | 135.4 (5) | O1—C1—C2—C7 | 0.8 (4) |
N4—Co1—N1—C7 | −94.66 (19) | C6—C1—C2—C7 | −179.7 (2) |
N5—Co1—N1—C7 | 87.21 (19) | C1—C2—C3—C4 | −1.3 (4) |
O1—Co1—N1—N2 | 173.68 (13) | C7—C2—C3—C4 | 179.5 (3) |
O2—Co1—N1—N2 | −6.39 (13) | C2—C3—C4—C5 | 0.7 (5) |
O8—Co1—N1—N2 | −44.2 (6) | C3—C4—C5—C6 | 0.2 (5) |
N4—Co1—N1—N2 | 85.74 (14) | C4—C5—C6—C1 | −0.4 (5) |
N5—Co1—N1—N2 | −92.39 (14) | O1—C1—C6—C5 | 179.2 (3) |
C7—N1—N2—C8 | −172.78 (19) | C2—C1—C6—C5 | −0.3 (4) |
Co1—N1—N2—C8 | 6.9 (2) | N2—N1—C7—C2 | 179.4 (2) |
N1—Co1—O1—C1 | 11.83 (18) | Co1—N1—C7—C2 | −0.2 (3) |
O2—Co1—O1—C1 | 8 (4) | C3—C2—C7—N1 | −175.8 (2) |
O8—Co1—O1—C1 | −163.58 (17) | C1—C2—C7—N1 | 5.0 (4) |
N4—Co1—O1—C1 | 104.34 (18) | Co1—O2—C8—N2 | −1.6 (2) |
N5—Co1—O1—C1 | −82.95 (18) | Co1—O2—C8—C9 | −179.08 (14) |
N1—Co1—O2—C8 | 4.34 (13) | N1—N2—C8—O2 | −3.4 (3) |
O1—Co1—O2—C8 | 8 (4) | N1—N2—C8—C9 | 174.08 (17) |
O8—Co1—O2—C8 | 179.76 (13) | C10—O3—C9—C8 | 145.25 (19) |
N4—Co1—O2—C8 | −88.12 (13) | O2—C8—C9—O3 | −53.3 (2) |
N5—Co1—O2—C8 | 99.19 (14) | N2—C8—C9—O3 | 129.1 (2) |
O5A—N3—O4A—O4B | 83.6 (7) | C9—O3—C10—C11 | −158.5 (2) |
O5B—N3—O4A—O4B | 114.4 (8) | C9—O3—C10—C15 | 22.9 (3) |
C11—N3—O4A—O4B | −97.5 (7) | O3—C10—C11—C12 | 178.2 (3) |
O5A—N3—O4B—O4A | −113.0 (6) | C15—C10—C11—C12 | −3.1 (4) |
O5B—N3—O4B—O4A | −90.7 (8) | O3—C10—C11—N3 | −0.2 (3) |
C11—N3—O4B—O4A | 101.9 (6) | C15—C10—C11—N3 | 178.4 (2) |
O4B—N3—O5A—O5B | 138.0 (10) | O4B—N3—C11—C12 | 77.9 (6) |
O4A—N3—O5A—O5B | 98.8 (10) | O5A—N3—C11—C12 | −61.8 (5) |
C11—N3—O5A—O5B | −80.0 (10) | O5B—N3—C11—C12 | −91.1 (5) |
O4B—N3—O5B—O5A | −52.9 (12) | O4A—N3—C11—C12 | 119.5 (4) |
O4A—N3—O5B—O5A | −96.6 (10) | O4B—N3—C11—C10 | −103.6 (5) |
C11—N3—O5B—O5A | 114.6 (9) | O5A—N3—C11—C10 | 116.7 (4) |
N1—Co1—N4—C19 | −104.13 (15) | O5B—N3—C11—C10 | 87.4 (4) |
O1—Co1—N4—C19 | 160.25 (15) | O4A—N3—C11—C10 | −62.1 (4) |
O2—Co1—N4—C19 | −20.90 (15) | C10—C11—C12—C13 | 2.4 (6) |
O8—Co1—N4—C19 | 70.13 (15) | N3—C11—C12—C13 | −179.1 (4) |
N5—Co1—N4—C19 | 61.1 (6) | C11—C12—C13—C14 | 0.1 (7) |
N1—Co1—N4—C16 | 28.95 (17) | C12—C13—C14—C15 | −1.9 (7) |
O1—Co1—N4—C16 | −66.67 (16) | C13—C14—C15—C10 | 1.2 (5) |
O2—Co1—N4—C16 | 112.18 (16) | O3—C10—C15—C14 | 179.8 (3) |
O8—Co1—N4—C16 | −156.79 (16) | C11—C10—C15—C14 | 1.3 (4) |
N5—Co1—N4—C16 | −165.8 (5) | C19—N4—C16—C17 | −55.2 (2) |
N1—Co1—N5—C23 | −116.45 (16) | Co1—N4—C16—C17 | 168.39 (15) |
O1—Co1—N5—C23 | −20.43 (16) | C18—O6—C17—C16 | −57.0 (3) |
O2—Co1—N5—C23 | 160.72 (16) | N4—C16—C17—O6 | 56.6 (3) |
O8—Co1—N5—C23 | 69.20 (16) | C17—O6—C18—C19 | 58.7 (3) |
N4—Co1—N5—C23 | 78.3 (6) | C16—N4—C19—C18 | 56.6 (2) |
N1—Co1—N5—C20 | 17.38 (18) | Co1—N4—C19—C18 | −165.10 (16) |
O1—Co1—N5—C20 | 113.40 (17) | O6—C18—C19—N4 | −59.7 (3) |
O2—Co1—N5—C20 | −65.45 (17) | C23—N5—C20—C21 | −56.8 (3) |
O8—Co1—N5—C20 | −156.97 (18) | Co1—N5—C20—C21 | 165.69 (17) |
N4—Co1—N5—C20 | −147.8 (5) | C22—O7—C21—C20 | −58.1 (3) |
N1—Co1—O8—C24 | 164.9 (5) | N5—C20—C21—O7 | 58.7 (3) |
O1—Co1—O8—C24 | −52.78 (19) | C21—O7—C22—C23 | 58.1 (3) |
O2—Co1—O8—C24 | 127.39 (18) | C20—N5—C23—C22 | 56.5 (3) |
N4—Co1—O8—C24 | 34.91 (19) | Co1—N5—C23—C22 | −164.14 (17) |
N5—Co1—O8—C24 | −146.26 (19) | O7—C22—C23—N5 | −58.3 (3) |
Co1—O1—C1—C6 | 169.96 (17) | Co1—O8—C24—O9 | −22.7 (3) |
Co1—O1—C1—C2 | −10.6 (3) | Co1—O8—C24—C25 | 158.41 (18) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H04···O9 | 0.92 | 1.96 | 2.753 (2) | 143 |
N5—H05···O6i | 0.91 | 2.44 | 3.324 (3) | 165 |
Symmetry code: (i) −x+1/2, y+1/2, −z+1/2. |