In the title cocrystal, {[Co(C8H9N5)(C30H28BN6)]ClO4}·[Co(C8H9N5)(C30H27BN6)]·CH3OH·H2O, two independent complexes co-crystallize in the asymmetric unit, together with methanol and water solvent molecules and a perchlorate anion. Each Co2+ ion is five-coordinated by three N atoms from a hydridotris(3,5-methylphenyl)borate group and two N atoms from a 2-guanidinobenzimidazolyl (GBI) ligand. In one molecule, GBI binds to Co2+ in the neutral form with perchlorate as counter-ion, whereas in the other molecule, it ligates to Co2+ in the anionic form after deprotonation. The coordination geometry can be best described as distorted trigonal bipyramidal.
Supporting information
CCDC reference: 650505
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.009 Å
- H-atom completeness 98%
- R factor = 0.062
- wR factor = 0.198
- Data-to-parameter ratio = 14.5
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O6
| Author Response: H atoms on O6 are unable to be located from difference map.
|
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.95 Ratio
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
| Author Response: Because H atoms on O6 are unable to be located from difference map.
|
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
| Author Response: Because H atoms on O6 are unable to be located from difference map.
|
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg.
PLAT214_ALERT_2_C Atom O1 (Anion/Solvent) ADP max/min Ratio 4.10 prola
PLAT214_ALERT_2_C Atom O3 (Anion/Solvent) ADP max/min Ratio 4.10 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.14 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.67 Ratio
| Author Response: H atom on N18 is short, however, it is clear that there is a.
|
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.87 Ratio
| Author Response: H atom on N18 is short, however, it is clear that there is a.
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C56
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C57
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C67
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C75
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C43
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C53
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C63
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl
PLAT245_ALERT_2_C U(iso) H81B Smaller than U(eq) N8 by ... 0.01 AngSq
PLAT245_ALERT_2_C U(iso) H82 Smaller than U(eq) N10 by ... 0.02 AngSq
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C11
PLAT420_ALERT_2_C D-H Without Acceptor N7 - H80 ... ?
PLAT420_ALERT_2_C D-H Without Acceptor N8 - H81A ... ?
PLAT420_ALERT_2_C D-H Without Acceptor N18 - H83 ... ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C77 H79 B2 Cl1 Co2 N22 O6
Atom count from the _atom_site data: C77 H77 B2 Cl1 Co2 N22 O6
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C77 H79 B2 Cl Co2 N22 O6
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 154.00 154.00 0.00
H 158.00 154.00 4.00
B 4.00 4.00 0.00
Cl 2.00 2.00 0.00
Co 4.00 4.00 0.00
N 44.00 44.00 0.00
O 12.00 12.00 0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
PLAT794_ALERT_5_G Check Predicted Bond Valency for Co1 (9) 2.38
PLAT794_ALERT_5_G Check Predicted Bond Valency for Co2 (9) 2.38
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12
1 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
27 ALERT level C = Check and explain
8 ALERT level G = General alerts; check
8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
20 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
{(2-guanidinobenzimidazole-
κ2N,
N')[hydridotris(3,5-
methylphenylpyrazolyl)borato-
κ3N,
N',
N'']}cobalt(II)
perchlorate–{(2-guanidinobenzimidazolato-
κ2N,
N')[hydridotris(3,5-
methylphenylpyrazolyl)borato-
κ3N,
N',
N'']cobalt(II)}
methanol solvate monohydrate
top
Crystal data top
{[Co(C8H9N5)(C30H28BN6)]ClO4}·[Co(C8H9N5)(C30H27BN6)]·CH4O·H2O | Z = 2 |
Mr = 1583.55 | F(000) = 1648 |
Triclinic, P1 | Dx = 1.320 Mg m−3 |
Hall symbol: -p_1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.208 (2) Å | Cell parameters from 20452 reflections |
b = 17.727 (4) Å | θ = 1.8–27.8° |
c = 20.295 (4) Å | µ = 0.52 mm−1 |
α = 106.31 (3)° | T = 293 K |
β = 99.30 (3)° | Prism, dark-red |
γ = 103.14 (3)° | 0.30 × 0.30 × 0.20 mm |
V = 3983.7 (18) Å3 | |
Data collection top
Bruker 1K CCD area-detector diffractometer | 14765 independent reflections |
Radiation source: fine-focus sealed tube | 7850 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.081 |
Detector resolution: 10 pixels mm-1 | θmax = 25.5°, θmin = 1.8° |
φ and ω scans | h = −14→14 |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | k = −21→21 |
Tmin = 0.861, Tmax = 0.904 | l = −24→24 |
56246 measured reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.062 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.198 | w = 1/[σ2(Fo2) + (0.0911P)2 + 2.0877P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max < 0.001 |
14765 reflections | Δρmax = 0.73 e Å−3 |
1019 parameters | Δρmin = −0.62 e Å−3 |
12 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0017 (4) |
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 | |
Co1 | 0.65558 (5) | −0.01221 (4) | 0.30019 (3) | 0.0468 (2) | |
Co2 | 0.24391 (5) | 0.40914 (4) | 0.27299 (3) | 0.0504 (2) | |
Cl | 0.8428 (3) | 0.5482 (3) | 0.06357 (18) | 0.2115 (16) | |
O1 | 0.9044 (13) | 0.6073 (10) | 0.1251 (5) | 0.428 (12) | |
O2 | 0.7500 (9) | 0.5512 (8) | 0.0176 (5) | 0.309 (6) | |
O3 | 0.9157 (11) | 0.5432 (12) | 0.0217 (5) | 0.439 (12) | |
O4 | 0.7887 (19) | 0.4650 (11) | 0.0848 (8) | 0.468 (12) | |
O5 | 0.3637 (3) | −0.0587 (2) | −0.02213 (18) | 0.0796 (11) | |
H5 | 0.3816 | −0.0458 | −0.0566 | 0.119* | |
O6 | 0.5093 (11) | 0.5939 (7) | 0.0228 (7) | 0.318 (6) | |
N1 | 0.5357 (3) | −0.0469 (2) | 0.35631 (18) | 0.0489 (9) | |
N2 | 0.5760 (3) | −0.0695 (2) | 0.41329 (18) | 0.0506 (9) | |
N3 | 0.7558 (3) | 0.0708 (2) | 0.41296 (18) | 0.0521 (9) | |
N4 | 0.7778 (3) | 0.0264 (2) | 0.45658 (18) | 0.0527 (9) | |
N5 | 0.7507 (3) | −0.0913 (2) | 0.31695 (18) | 0.0498 (9) | |
N6 | 0.7416 (3) | −0.1165 (2) | 0.37427 (19) | 0.0523 (9) | |
N7 | 0.7155 (3) | 0.0760 (2) | 0.26331 (19) | 0.0584 (10) | |
H80 | 0.7635 | 0.1210 | 0.2952 | 0.070* | |
N8 | 0.7588 (4) | 0.1427 (3) | 0.1838 (2) | 0.0741 (13) | |
H81A | 0.8191 | 0.1802 | 0.2200 | 0.067 (15)* | |
H81B | 0.7644 | 0.1423 | 0.1435 | 0.060 (15)* | |
N9 | 0.6159 (3) | 0.0227 (2) | 0.14288 (18) | 0.0513 (9) | |
N10 | 0.4724 (4) | −0.1013 (3) | 0.0896 (2) | 0.0632 (12) | |
H82 | 0.455 (4) | −0.088 (3) | 0.056 (2) | 0.046 (14)* | |
N11 | 0.5594 (3) | −0.0777 (2) | 0.20117 (18) | 0.0452 (9) | |
N12 | 0.3914 (3) | 0.4234 (2) | 0.34570 (19) | 0.0537 (10) | |
N13 | 0.3814 (3) | 0.3881 (2) | 0.39733 (19) | 0.0554 (10) | |
N14 | 0.1543 (3) | 0.2974 (2) | 0.27680 (19) | 0.0528 (10) | |
N15 | 0.1902 (3) | 0.2797 (2) | 0.33692 (19) | 0.0565 (10) | |
N16 | 0.1871 (3) | 0.4599 (2) | 0.37133 (19) | 0.0546 (10) | |
N17 | 0.1986 (3) | 0.4185 (2) | 0.41882 (19) | 0.0538 (10) | |
N18 | 0.1811 (3) | 0.4788 (3) | 0.2258 (2) | 0.0631 (11) | |
H83 | 0.1504 | 0.5128 | 0.2521 | 0.076* | |
N19 | 0.1170 (4) | 0.5271 (3) | 0.1356 (3) | 0.0804 (14) | |
H84A | 0.1010 | 0.5161 | 0.0892 | 0.14 (3)* | |
H84B | 0.0782 | 0.5537 | 0.1614 | 0.15 (3)* | |
N20 | 0.2374 (4) | 0.4463 (3) | 0.1199 (2) | 0.0639 (12) | |
H85 | 0.233 (5) | 0.455 (3) | 0.079 (3) | 0.10 (2)* | |
N21 | 0.3603 (4) | 0.3657 (3) | 0.0869 (2) | 0.0785 (13) | |
H86 | 0.3679 | 0.3784 | 0.0486 | 0.094* | |
N22 | 0.3040 (3) | 0.3656 (2) | 0.18559 (19) | 0.0510 (9) | |
B1 | 0.7048 (5) | −0.0634 (4) | 0.4357 (3) | 0.0558 (14) | |
H1B1 | 0.722 (4) | −0.084 (3) | 0.476 (2) | 0.067* | |
B2 | 0.2598 (5) | 0.3507 (4) | 0.4052 (3) | 0.0574 (15) | |
H2B2 | 0.268 (4) | 0.324 (3) | 0.448 (2) | 0.069* | |
C1 | 0.4978 (5) | −0.1283 (3) | 0.5012 (3) | 0.0785 (16) | |
H1A | 0.5162 | −0.1807 | 0.4873 | 0.118* | |
H1B | 0.4248 | −0.1362 | 0.5162 | 0.118* | |
H1C | 0.5602 | −0.0882 | 0.5406 | 0.118* | |
C2 | 0.4860 (4) | −0.0975 (3) | 0.4400 (2) | 0.0574 (12) | |
C3 | 0.3873 (5) | −0.0927 (3) | 0.3996 (3) | 0.0612 (13) | |
H3 | 0.3108 | −0.1081 | 0.4057 | 0.073* | |
C4 | 0.4211 (4) | −0.0612 (3) | 0.3485 (2) | 0.0492 (11) | |
C5 | 0.3471 (4) | −0.0445 (3) | 0.2930 (2) | 0.0540 (12) | |
C6 | 0.2346 (5) | −0.0962 (4) | 0.2619 (3) | 0.0815 (17) | |
H6 | 0.2071 | −0.1410 | 0.2777 | 0.098* | |
C7 | 0.1631 (5) | −0.0840 (4) | 0.2093 (4) | 0.0929 (19) | |
H7 | 0.0873 | −0.1206 | 0.1885 | 0.111* | |
C8 | 0.1997 (6) | −0.0201 (5) | 0.1867 (3) | 0.0926 (19) | |
H8 | 0.1495 | −0.0117 | 0.1503 | 0.111* | |
C9 | 0.3088 (6) | 0.0327 (4) | 0.2161 (3) | 0.0891 (18) | |
H9 | 0.3344 | 0.0778 | 0.2003 | 0.107* | |
C10 | 0.3813 (5) | 0.0199 (3) | 0.2688 (3) | 0.0681 (14) | |
H10 | 0.4570 | 0.0567 | 0.2890 | 0.082* | |
C11 | 0.9087 (5) | 0.0436 (4) | 0.5711 (3) | 0.0807 (17) | |
H11A | 0.8455 | 0.0239 | 0.5919 | 0.121* | |
H11B | 0.9700 | 0.0883 | 0.6077 | 0.121* | |
H11C | 0.9401 | −0.0015 | 0.5510 | 0.121* | |
C12 | 0.8636 (4) | 0.0743 (3) | 0.5142 (2) | 0.0598 (13) | |
C13 | 0.8958 (4) | 0.1507 (3) | 0.5074 (3) | 0.0657 (14) | |
H13 | 0.9546 | 0.1975 | 0.5396 | 0.079* | |
C14 | 0.8265 (4) | 0.1466 (3) | 0.4449 (2) | 0.0520 (11) | |
C15 | 0.8211 (4) | 0.2112 (3) | 0.4129 (2) | 0.0535 (12) | |
C16 | 0.9183 (4) | 0.2554 (3) | 0.3985 (3) | 0.0639 (13) | |
H16 | 0.9916 | 0.2474 | 0.4129 | 0.077* | |
C17 | 0.9092 (5) | 0.3108 (3) | 0.3632 (3) | 0.0753 (16) | |
H17 | 0.9759 | 0.3400 | 0.3528 | 0.090* | |
C18 | 0.8057 (6) | 0.3237 (3) | 0.3436 (3) | 0.0767 (16) | |
H18 | 0.8001 | 0.3621 | 0.3196 | 0.092* | |
C19 | 0.7090 (5) | 0.2819 (3) | 0.3581 (3) | 0.0769 (16) | |
H19 | 0.6366 | 0.2913 | 0.3440 | 0.092* | |
C20 | 0.7160 (4) | 0.2270 (3) | 0.3928 (3) | 0.0636 (13) | |
H20 | 0.6485 | 0.1991 | 0.4034 | 0.076* | |
C21 | 0.7657 (6) | −0.2326 (4) | 0.4170 (3) | 0.096 (2) | |
H21A | 0.8210 | −0.1977 | 0.4618 | 0.144* | |
H21B | 0.7866 | −0.2834 | 0.3989 | 0.144* | |
H21C | 0.6875 | −0.2458 | 0.4249 | 0.144* | |
C22 | 0.7687 (4) | −0.1878 (3) | 0.3642 (3) | 0.0647 (14) | |
C23 | 0.7961 (5) | −0.2089 (3) | 0.3007 (3) | 0.0696 (14) | |
H23 | 0.8187 | −0.2562 | 0.2796 | 0.084* | |
C24 | 0.7846 (4) | −0.1472 (3) | 0.2725 (2) | 0.0548 (12) | |
C25 | 0.8040 (4) | −0.1398 (3) | 0.2048 (3) | 0.0611 (13) | |
C26 | 0.7818 (7) | −0.2085 (5) | 0.1469 (3) | 0.118 (3) | |
H26 | 0.7583 | −0.2616 | 0.1509 | 0.141* | |
C27 | 0.7941 (9) | −0.1995 (6) | 0.0818 (4) | 0.148 (4) | |
H27 | 0.7792 | −0.2471 | 0.0417 | 0.178* | |
C28 | 0.8260 (8) | −0.1262 (7) | 0.0750 (4) | 0.123 (3) | |
H28 | 0.8307 | −0.1218 | 0.0299 | 0.147* | |
C29 | 0.8518 (5) | −0.0581 (5) | 0.1311 (4) | 0.096 (2) | |
H29 | 0.8764 | −0.0057 | 0.1260 | 0.115* | |
C30 | 0.8424 (4) | −0.0643 (4) | 0.1965 (3) | 0.0732 (15) | |
H30 | 0.8626 | −0.0159 | 0.2364 | 0.088* | |
C31 | 0.6950 (4) | 0.0783 (3) | 0.1986 (3) | 0.0502 (11) | |
C32 | 0.5539 (4) | −0.0481 (3) | 0.1473 (2) | 0.0472 (11) | |
C33 | 0.4195 (4) | −0.1681 (3) | 0.1054 (3) | 0.0607 (13) | |
C34 | 0.4759 (4) | −0.1537 (3) | 0.1759 (2) | 0.0520 (11) | |
C35 | 0.4435 (4) | −0.2115 (3) | 0.2083 (3) | 0.0656 (14) | |
H35 | 0.4828 | −0.2039 | 0.2551 | 0.079* | |
C36 | 0.3507 (5) | −0.2815 (3) | 0.1697 (3) | 0.0853 (18) | |
H36 | 0.3251 | −0.3210 | 0.1915 | 0.102* | |
C37 | 0.2962 (6) | −0.2942 (4) | 0.1012 (4) | 0.103 (2) | |
H37 | 0.2338 | −0.3424 | 0.0763 | 0.124* | |
C38 | 0.3304 (5) | −0.2379 (4) | 0.0676 (3) | 0.0892 (19) | |
H38 | 0.2936 | −0.2473 | 0.0199 | 0.107* | |
C39 | 0.5069 (5) | 0.3634 (4) | 0.4944 (3) | 0.0901 (19) | |
H39A | 0.4810 | 0.3951 | 0.5336 | 0.135* | |
H39B | 0.5895 | 0.3690 | 0.5099 | 0.135* | |
H39C | 0.4624 | 0.3054 | 0.4795 | 0.135* | |
C40 | 0.4882 (4) | 0.3947 (3) | 0.4339 (3) | 0.0610 (13) | |
C41 | 0.5672 (5) | 0.4330 (3) | 0.4044 (3) | 0.0655 (14) | |
H41 | 0.6491 | 0.4448 | 0.4181 | 0.079* | |
C42 | 0.5045 (4) | 0.4513 (3) | 0.3503 (3) | 0.0575 (12) | |
C43 | 0.5462 (4) | 0.4931 (3) | 0.3018 (3) | 0.0676 (14) | |
C44 | 0.5023 (6) | 0.5532 (4) | 0.2889 (4) | 0.097 (2) | |
H44 | 0.4447 | 0.5688 | 0.3115 | 0.116* | |
C45 | 0.5427 (8) | 0.5922 (5) | 0.2418 (5) | 0.133 (3) | |
H45 | 0.5124 | 0.6337 | 0.2318 | 0.160* | |
C46 | 0.6254 (9) | 0.5687 (7) | 0.2115 (5) | 0.142 (4) | |
H46 | 0.6560 | 0.5972 | 0.1822 | 0.170* | |
C47 | 0.6665 (7) | 0.5081 (6) | 0.2201 (4) | 0.129 (3) | |
H47 | 0.7209 | 0.4912 | 0.1952 | 0.155* | |
C48 | 0.6279 (5) | 0.4704 (4) | 0.2666 (4) | 0.097 (2) | |
H48 | 0.6580 | 0.4279 | 0.2746 | 0.117* | |
C49 | 0.1815 (7) | 0.1563 (4) | 0.3762 (3) | 0.110 (2) | |
H49A | 0.1905 | 0.1026 | 0.3522 | 0.166* | |
H49B | 0.1184 | 0.1491 | 0.4002 | 0.166* | |
H49C | 0.2538 | 0.1905 | 0.4110 | 0.166* | |
C50 | 0.1539 (5) | 0.1972 (3) | 0.3231 (3) | 0.0712 (15) | |
C51 | 0.0933 (5) | 0.1628 (3) | 0.2535 (3) | 0.0799 (17) | |
H51 | 0.0569 | 0.1061 | 0.2288 | 0.096* | |
C52 | 0.0949 (4) | 0.2258 (3) | 0.2265 (3) | 0.0606 (13) | |
C53 | 0.0419 (5) | 0.2228 (4) | 0.1557 (3) | 0.0794 (17) | |
C54 | −0.0021 (5) | 0.2841 (5) | 0.1459 (4) | 0.110 (3) | |
H54 | 0.0003 | 0.3289 | 0.1856 | 0.132* | |
C55 | −0.0512 (8) | 0.2809 (8) | 0.0769 (6) | 0.168 (5) | |
H55 | −0.0769 | 0.3255 | 0.0701 | 0.202* | |
C56 | −0.0618 (11) | 0.2165 (12) | 0.0217 (7) | 0.205 (8) | |
H56 | −0.0978 | 0.2143 | −0.0243 | 0.246* | |
C57 | −0.0211 (8) | 0.1526 (9) | 0.0301 (5) | 0.177 (6) | |
H57 | −0.0291 | 0.1066 | −0.0101 | 0.213* | |
C58 | 0.0326 (6) | 0.1549 (6) | 0.0981 (4) | 0.120 (3) | |
H58 | 0.0615 | 0.1113 | 0.1043 | 0.144* | |
C59 | 0.1576 (5) | 0.4184 (3) | 0.5364 (2) | 0.0702 (15) | |
H59A | 0.0953 | 0.3667 | 0.5206 | 0.105* | |
H59B | 0.1429 | 0.4579 | 0.5762 | 0.105* | |
H59C | 0.2319 | 0.4085 | 0.5515 | 0.105* | |
C60 | 0.1618 (4) | 0.4527 (3) | 0.4763 (2) | 0.0528 (12) | |
C61 | 0.1267 (4) | 0.5172 (3) | 0.4666 (2) | 0.0560 (12) | |
H61 | 0.0964 | 0.5529 | 0.4982 | 0.067* | |
C62 | 0.1439 (4) | 0.5205 (3) | 0.4014 (2) | 0.0518 (11) | |
C63 | 0.1206 (4) | 0.5798 (3) | 0.3659 (2) | 0.0552 (12) | |
C64 | 0.0123 (5) | 0.5700 (4) | 0.3279 (3) | 0.0761 (16) | |
H64 | −0.0503 | 0.5259 | 0.3264 | 0.091* | |
C65 | −0.0086 (6) | 0.6227 (4) | 0.2917 (3) | 0.0919 (19) | |
H65 | −0.0846 | 0.6145 | 0.2654 | 0.110* | |
C66 | 0.0789 (7) | 0.6854 (4) | 0.2937 (4) | 0.099 (2) | |
H66 | 0.0639 | 0.7223 | 0.2697 | 0.118* | |
C67 | 0.1892 (7) | 0.6971 (4) | 0.3299 (4) | 0.112 (3) | |
H67 | 0.2511 | 0.7407 | 0.3300 | 0.135* | |
C68 | 0.2095 (6) | 0.6447 (3) | 0.3663 (3) | 0.094 (2) | |
H68 | 0.2860 | 0.6532 | 0.3922 | 0.112* | |
C69 | 0.1771 (4) | 0.4832 (3) | 0.1629 (3) | 0.0563 (12) | |
C70 | 0.2982 (4) | 0.3943 (3) | 0.1325 (2) | 0.0559 (12) | |
C71 | 0.3745 (4) | 0.3133 (3) | 0.1724 (3) | 0.0577 (12) | |
C72 | 0.4106 (5) | 0.2666 (3) | 0.2105 (3) | 0.0743 (15) | |
H72 | 0.3867 | 0.2650 | 0.2525 | 0.089* | |
C73 | 0.4836 (6) | 0.2217 (4) | 0.1849 (4) | 0.094 (2) | |
H73 | 0.5109 | 0.1894 | 0.2103 | 0.112* | |
C74 | 0.5166 (7) | 0.2229 (5) | 0.1247 (4) | 0.113 (2) | |
H74 | 0.5662 | 0.1912 | 0.1088 | 0.135* | |
C75 | 0.4803 (7) | 0.2684 (5) | 0.0863 (4) | 0.116 (3) | |
H75 | 0.5033 | 0.2689 | 0.0439 | 0.140* | |
C76 | 0.4096 (5) | 0.3133 (3) | 0.1114 (3) | 0.0739 (15) | |
C77 | 0.3181 (7) | 0.0000 (5) | 0.0165 (4) | 0.125 (3) | |
H77A | 0.2449 | −0.0275 | 0.0247 | 0.187* | |
H77B | 0.3042 | 0.0366 | −0.0102 | 0.187* | |
H77C | 0.3733 | 0.0321 | 0.0620 | 0.187* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0531 (4) | 0.0527 (4) | 0.0390 (4) | 0.0143 (3) | 0.0110 (3) | 0.0224 (3) |
Co2 | 0.0504 (4) | 0.0635 (4) | 0.0437 (4) | 0.0187 (3) | 0.0079 (3) | 0.0275 (3) |
Cl | 0.186 (3) | 0.370 (5) | 0.133 (3) | 0.151 (3) | 0.045 (2) | 0.106 (3) |
O1 | 0.53 (2) | 0.55 (2) | 0.096 (6) | 0.323 (19) | −0.127 (9) | −0.079 (9) |
O2 | 0.255 (9) | 0.583 (19) | 0.204 (8) | 0.190 (11) | 0.019 (7) | 0.269 (11) |
O3 | 0.363 (14) | 0.98 (4) | 0.171 (8) | 0.39 (2) | 0.198 (10) | 0.259 (15) |
O4 | 0.79 (4) | 0.47 (2) | 0.360 (18) | 0.26 (2) | 0.35 (2) | 0.29 (2) |
O5 | 0.093 (3) | 0.104 (3) | 0.051 (2) | 0.024 (2) | 0.014 (2) | 0.045 (2) |
O6 | 0.382 (15) | 0.288 (11) | 0.374 (14) | 0.095 (11) | 0.116 (12) | 0.231 (12) |
N1 | 0.056 (2) | 0.054 (2) | 0.039 (2) | 0.0135 (18) | 0.0131 (18) | 0.0204 (18) |
N2 | 0.058 (2) | 0.057 (2) | 0.038 (2) | 0.0097 (19) | 0.0107 (18) | 0.0238 (18) |
N3 | 0.056 (2) | 0.052 (2) | 0.042 (2) | 0.0064 (19) | 0.0039 (18) | 0.0179 (19) |
N4 | 0.059 (2) | 0.059 (2) | 0.038 (2) | 0.010 (2) | 0.0056 (19) | 0.0226 (19) |
N5 | 0.056 (2) | 0.056 (2) | 0.039 (2) | 0.0158 (19) | 0.0067 (18) | 0.0223 (19) |
N6 | 0.059 (2) | 0.055 (2) | 0.048 (2) | 0.0196 (19) | 0.0050 (19) | 0.0261 (19) |
N7 | 0.076 (3) | 0.050 (2) | 0.038 (2) | 0.004 (2) | 0.007 (2) | 0.0137 (18) |
N8 | 0.089 (3) | 0.072 (3) | 0.054 (3) | −0.004 (3) | 0.014 (3) | 0.033 (2) |
N9 | 0.057 (2) | 0.058 (2) | 0.040 (2) | 0.008 (2) | 0.0096 (19) | 0.026 (2) |
N10 | 0.070 (3) | 0.071 (3) | 0.042 (3) | 0.007 (2) | −0.001 (2) | 0.028 (2) |
N11 | 0.050 (2) | 0.048 (2) | 0.042 (2) | 0.0125 (18) | 0.0107 (17) | 0.0220 (18) |
N12 | 0.053 (2) | 0.065 (3) | 0.044 (2) | 0.022 (2) | 0.0069 (18) | 0.020 (2) |
N13 | 0.059 (3) | 0.072 (3) | 0.043 (2) | 0.028 (2) | 0.0064 (19) | 0.028 (2) |
N14 | 0.055 (2) | 0.066 (3) | 0.042 (2) | 0.016 (2) | 0.0099 (19) | 0.027 (2) |
N15 | 0.070 (3) | 0.062 (3) | 0.047 (2) | 0.024 (2) | 0.016 (2) | 0.028 (2) |
N16 | 0.065 (2) | 0.070 (3) | 0.043 (2) | 0.032 (2) | 0.0147 (19) | 0.030 (2) |
N17 | 0.061 (2) | 0.068 (3) | 0.042 (2) | 0.025 (2) | 0.0139 (19) | 0.026 (2) |
N18 | 0.080 (3) | 0.082 (3) | 0.045 (2) | 0.038 (2) | 0.020 (2) | 0.032 (2) |
N19 | 0.102 (4) | 0.098 (4) | 0.063 (3) | 0.048 (3) | 0.017 (3) | 0.047 (3) |
N20 | 0.083 (3) | 0.079 (3) | 0.043 (3) | 0.030 (3) | 0.017 (2) | 0.033 (2) |
N21 | 0.104 (4) | 0.094 (3) | 0.055 (3) | 0.044 (3) | 0.036 (3) | 0.029 (3) |
N22 | 0.051 (2) | 0.056 (2) | 0.047 (2) | 0.0120 (19) | 0.0083 (18) | 0.0236 (19) |
B1 | 0.069 (4) | 0.063 (4) | 0.038 (3) | 0.016 (3) | 0.005 (3) | 0.027 (3) |
B2 | 0.069 (4) | 0.070 (4) | 0.045 (3) | 0.030 (3) | 0.011 (3) | 0.031 (3) |
C1 | 0.096 (4) | 0.085 (4) | 0.067 (4) | 0.018 (3) | 0.031 (3) | 0.045 (3) |
C2 | 0.073 (3) | 0.057 (3) | 0.046 (3) | 0.012 (3) | 0.023 (3) | 0.022 (2) |
C3 | 0.063 (3) | 0.060 (3) | 0.064 (3) | 0.010 (3) | 0.026 (3) | 0.026 (3) |
C4 | 0.051 (3) | 0.044 (3) | 0.050 (3) | 0.008 (2) | 0.014 (2) | 0.015 (2) |
C5 | 0.052 (3) | 0.055 (3) | 0.058 (3) | 0.017 (2) | 0.018 (2) | 0.018 (2) |
C6 | 0.061 (4) | 0.086 (4) | 0.097 (5) | 0.012 (3) | 0.009 (3) | 0.041 (4) |
C7 | 0.063 (4) | 0.105 (5) | 0.102 (5) | 0.021 (4) | 0.000 (4) | 0.036 (4) |
C8 | 0.091 (5) | 0.121 (6) | 0.082 (5) | 0.055 (5) | 0.013 (4) | 0.044 (4) |
C9 | 0.093 (5) | 0.101 (5) | 0.102 (5) | 0.042 (4) | 0.027 (4) | 0.063 (4) |
C10 | 0.064 (3) | 0.070 (3) | 0.077 (4) | 0.019 (3) | 0.021 (3) | 0.032 (3) |
C11 | 0.080 (4) | 0.095 (4) | 0.053 (3) | 0.011 (3) | −0.009 (3) | 0.028 (3) |
C12 | 0.054 (3) | 0.074 (4) | 0.047 (3) | 0.012 (3) | 0.004 (2) | 0.021 (3) |
C13 | 0.054 (3) | 0.071 (4) | 0.053 (3) | 0.004 (3) | −0.002 (3) | 0.013 (3) |
C14 | 0.051 (3) | 0.055 (3) | 0.046 (3) | 0.010 (2) | 0.012 (2) | 0.014 (2) |
C15 | 0.057 (3) | 0.047 (3) | 0.046 (3) | 0.006 (2) | 0.010 (2) | 0.008 (2) |
C16 | 0.048 (3) | 0.067 (3) | 0.065 (3) | 0.003 (2) | 0.004 (2) | 0.020 (3) |
C17 | 0.072 (4) | 0.062 (3) | 0.080 (4) | −0.004 (3) | 0.015 (3) | 0.025 (3) |
C18 | 0.093 (5) | 0.060 (3) | 0.079 (4) | 0.019 (3) | 0.012 (3) | 0.032 (3) |
C19 | 0.076 (4) | 0.080 (4) | 0.085 (4) | 0.035 (3) | 0.018 (3) | 0.032 (3) |
C20 | 0.053 (3) | 0.068 (3) | 0.074 (4) | 0.018 (3) | 0.023 (3) | 0.025 (3) |
C21 | 0.127 (5) | 0.089 (4) | 0.096 (5) | 0.045 (4) | 0.021 (4) | 0.057 (4) |
C22 | 0.073 (3) | 0.060 (3) | 0.065 (4) | 0.020 (3) | 0.008 (3) | 0.032 (3) |
C23 | 0.079 (4) | 0.060 (3) | 0.070 (4) | 0.029 (3) | 0.008 (3) | 0.020 (3) |
C24 | 0.056 (3) | 0.058 (3) | 0.048 (3) | 0.017 (2) | 0.005 (2) | 0.019 (2) |
C25 | 0.057 (3) | 0.071 (4) | 0.058 (3) | 0.027 (3) | 0.016 (3) | 0.018 (3) |
C26 | 0.183 (8) | 0.096 (5) | 0.063 (4) | 0.037 (5) | 0.037 (5) | 0.010 (4) |
C27 | 0.219 (10) | 0.139 (8) | 0.071 (6) | 0.049 (8) | 0.048 (6) | 0.006 (5) |
C28 | 0.142 (7) | 0.189 (10) | 0.073 (5) | 0.078 (7) | 0.049 (5) | 0.061 (6) |
C29 | 0.092 (5) | 0.143 (6) | 0.092 (5) | 0.056 (4) | 0.047 (4) | 0.067 (5) |
C30 | 0.070 (4) | 0.093 (4) | 0.071 (4) | 0.030 (3) | 0.027 (3) | 0.038 (3) |
C31 | 0.054 (3) | 0.051 (3) | 0.051 (3) | 0.015 (2) | 0.013 (2) | 0.025 (2) |
C32 | 0.051 (3) | 0.055 (3) | 0.039 (3) | 0.020 (2) | 0.011 (2) | 0.017 (2) |
C33 | 0.061 (3) | 0.061 (3) | 0.052 (3) | 0.006 (3) | 0.002 (3) | 0.020 (3) |
C34 | 0.054 (3) | 0.053 (3) | 0.048 (3) | 0.013 (2) | 0.009 (2) | 0.019 (2) |
C35 | 0.075 (3) | 0.055 (3) | 0.067 (3) | 0.014 (3) | 0.014 (3) | 0.025 (3) |
C36 | 0.097 (4) | 0.063 (4) | 0.084 (4) | −0.003 (3) | 0.013 (4) | 0.031 (3) |
C37 | 0.101 (5) | 0.073 (4) | 0.097 (5) | −0.022 (4) | −0.008 (4) | 0.027 (4) |
C38 | 0.088 (4) | 0.081 (4) | 0.068 (4) | −0.009 (3) | −0.011 (3) | 0.022 (3) |
C39 | 0.100 (5) | 0.113 (5) | 0.068 (4) | 0.047 (4) | −0.005 (3) | 0.047 (4) |
C40 | 0.063 (3) | 0.062 (3) | 0.052 (3) | 0.024 (3) | −0.007 (3) | 0.016 (3) |
C41 | 0.055 (3) | 0.066 (3) | 0.068 (4) | 0.022 (3) | −0.003 (3) | 0.018 (3) |
C42 | 0.052 (3) | 0.056 (3) | 0.058 (3) | 0.015 (2) | 0.002 (2) | 0.016 (3) |
C43 | 0.045 (3) | 0.068 (4) | 0.077 (4) | 0.001 (3) | −0.004 (3) | 0.029 (3) |
C44 | 0.084 (4) | 0.087 (4) | 0.115 (5) | 0.010 (4) | 0.002 (4) | 0.052 (4) |
C45 | 0.120 (7) | 0.116 (6) | 0.162 (9) | 0.006 (6) | −0.004 (6) | 0.086 (6) |
C46 | 0.118 (8) | 0.152 (9) | 0.150 (8) | −0.019 (6) | 0.009 (6) | 0.100 (8) |
C47 | 0.107 (6) | 0.158 (8) | 0.127 (7) | 0.003 (6) | 0.044 (5) | 0.072 (6) |
C48 | 0.073 (4) | 0.116 (5) | 0.106 (5) | 0.016 (4) | 0.023 (4) | 0.050 (4) |
C49 | 0.186 (7) | 0.082 (4) | 0.091 (5) | 0.057 (5) | 0.035 (5) | 0.056 (4) |
C50 | 0.103 (4) | 0.057 (3) | 0.063 (4) | 0.027 (3) | 0.027 (3) | 0.027 (3) |
C51 | 0.114 (5) | 0.055 (3) | 0.062 (4) | 0.011 (3) | 0.025 (3) | 0.014 (3) |
C52 | 0.056 (3) | 0.071 (4) | 0.049 (3) | 0.005 (3) | 0.013 (2) | 0.022 (3) |
C53 | 0.051 (3) | 0.109 (5) | 0.061 (4) | −0.005 (3) | 0.005 (3) | 0.029 (4) |
C54 | 0.076 (4) | 0.137 (6) | 0.093 (5) | −0.015 (4) | −0.023 (4) | 0.063 (5) |
C55 | 0.112 (7) | 0.218 (12) | 0.134 (8) | −0.035 (7) | −0.052 (7) | 0.105 (9) |
C56 | 0.108 (9) | 0.38 (3) | 0.113 (9) | 0.036 (11) | −0.015 (7) | 0.120 (13) |
C57 | 0.094 (7) | 0.314 (17) | 0.057 (6) | 0.015 (8) | 0.010 (5) | 0.000 (7) |
C58 | 0.084 (5) | 0.193 (8) | 0.064 (5) | 0.027 (5) | 0.016 (4) | 0.023 (5) |
C59 | 0.080 (4) | 0.086 (4) | 0.048 (3) | 0.016 (3) | 0.018 (3) | 0.032 (3) |
C60 | 0.048 (3) | 0.064 (3) | 0.044 (3) | 0.010 (2) | 0.009 (2) | 0.022 (2) |
C61 | 0.053 (3) | 0.064 (3) | 0.050 (3) | 0.016 (2) | 0.015 (2) | 0.016 (2) |
C62 | 0.051 (3) | 0.061 (3) | 0.046 (3) | 0.018 (2) | 0.008 (2) | 0.024 (2) |
C63 | 0.063 (3) | 0.058 (3) | 0.047 (3) | 0.026 (3) | 0.011 (2) | 0.016 (2) |
C64 | 0.072 (4) | 0.100 (4) | 0.076 (4) | 0.033 (3) | 0.022 (3) | 0.050 (3) |
C65 | 0.082 (4) | 0.120 (6) | 0.100 (5) | 0.053 (4) | 0.021 (4) | 0.057 (4) |
C66 | 0.127 (6) | 0.076 (4) | 0.104 (5) | 0.041 (4) | 0.010 (5) | 0.046 (4) |
C67 | 0.124 (6) | 0.066 (4) | 0.125 (6) | 0.000 (4) | −0.020 (5) | 0.048 (4) |
C68 | 0.093 (4) | 0.061 (4) | 0.102 (5) | 0.002 (3) | −0.022 (4) | 0.032 (4) |
C69 | 0.061 (3) | 0.060 (3) | 0.051 (3) | 0.017 (3) | 0.009 (3) | 0.027 (3) |
C70 | 0.063 (3) | 0.055 (3) | 0.049 (3) | 0.016 (2) | 0.015 (3) | 0.016 (2) |
C71 | 0.055 (3) | 0.055 (3) | 0.056 (3) | 0.016 (2) | 0.007 (2) | 0.011 (2) |
C72 | 0.077 (4) | 0.069 (4) | 0.077 (4) | 0.028 (3) | 0.006 (3) | 0.024 (3) |
C73 | 0.093 (5) | 0.072 (4) | 0.112 (6) | 0.042 (4) | 0.005 (4) | 0.023 (4) |
C74 | 0.121 (6) | 0.116 (6) | 0.115 (6) | 0.069 (5) | 0.042 (5) | 0.025 (5) |
C75 | 0.153 (7) | 0.135 (6) | 0.101 (5) | 0.087 (6) | 0.070 (5) | 0.041 (5) |
C76 | 0.089 (4) | 0.076 (4) | 0.067 (4) | 0.038 (3) | 0.028 (3) | 0.023 (3) |
C77 | 0.156 (7) | 0.177 (8) | 0.082 (5) | 0.090 (6) | 0.047 (5) | 0.061 (5) |
Geometric parameters (Å, º) top
Co1—N1 | 2.084 (4) | C19—C20 | 1.360 (7) |
Co1—N3 | 2.299 (4) | C19—H19 | 0.9500 |
Co1—N5 | 2.076 (4) | C20—H20 | 0.9500 |
Co1—N7 | 1.963 (4) | C21—C22 | 1.504 (7) |
Co1—N11 | 2.018 (4) | C21—H21A | 0.9800 |
Co2—N12 | 2.052 (4) | C21—H21B | 0.9800 |
Co2—N14 | 2.062 (4) | C21—H21C | 0.9800 |
Co2—N16 | 2.235 (4) | C22—C23 | 1.356 (7) |
Co2—N18 | 1.972 (4) | C23—C24 | 1.392 (6) |
Co2—N22 | 2.047 (4) | C23—H23 | 0.9500 |
Cl—O3 | 1.326 (8) | C24—C25 | 1.467 (7) |
Cl—O1 | 1.351 (10) | C25—C26 | 1.370 (8) |
Cl—O2 | 1.368 (7) | C25—C30 | 1.380 (7) |
Cl—O4 | 1.674 (14) | C26—C27 | 1.403 (10) |
O5—C77 | 1.397 (8) | C26—H26 | 0.9500 |
O5—H5 | 0.8400 | C27—C28 | 1.321 (11) |
N1—C4 | 1.338 (5) | C27—H27 | 0.9500 |
N1—N2 | 1.380 (4) | C28—C29 | 1.339 (10) |
N2—C2 | 1.357 (5) | C28—H28 | 0.9500 |
N2—B1 | 1.535 (7) | C29—C30 | 1.384 (7) |
N3—C14 | 1.332 (5) | C29—H29 | 0.9500 |
N3—N4 | 1.374 (5) | C30—H30 | 0.9500 |
N4—C12 | 1.352 (6) | C33—C38 | 1.374 (7) |
N4—B1 | 1.537 (7) | C33—C34 | 1.409 (6) |
N5—C24 | 1.331 (6) | C34—C35 | 1.383 (6) |
N5—N6 | 1.370 (5) | C35—C36 | 1.401 (7) |
N6—C22 | 1.347 (6) | C35—H35 | 0.9500 |
N6—B1 | 1.534 (7) | C36—C37 | 1.374 (8) |
N7—C31 | 1.310 (5) | C36—H36 | 0.9500 |
N7—H80 | 0.8800 | C37—C38 | 1.385 (8) |
N8—C31 | 1.366 (5) | C37—H37 | 0.9500 |
N8—H81A | 0.9230 | C38—H38 | 0.9500 |
N8—H81B | 0.8294 | C39—C40 | 1.490 (7) |
N9—C31 | 1.331 (6) | C39—H39A | 0.9800 |
N9—C32 | 1.345 (5) | C39—H39B | 0.9800 |
N10—C32 | 1.352 (6) | C39—H39C | 0.9800 |
N10—C33 | 1.362 (6) | C40—C41 | 1.367 (7) |
N10—H82 | 0.80 (4) | C41—C42 | 1.393 (6) |
N11—C32 | 1.337 (5) | C41—H41 | 0.9500 |
N11—C34 | 1.392 (5) | C42—C43 | 1.475 (7) |
N12—C42 | 1.334 (6) | C43—C44 | 1.365 (8) |
N12—N13 | 1.371 (5) | C43—C48 | 1.385 (8) |
N13—C40 | 1.354 (5) | C44—C45 | 1.415 (10) |
N13—B2 | 1.535 (7) | C44—H44 | 0.9500 |
N14—C52 | 1.339 (6) | C45—C46 | 1.349 (12) |
N14—N15 | 1.373 (5) | C45—H45 | 0.9500 |
N15—C50 | 1.359 (6) | C46—C47 | 1.326 (12) |
N15—B2 | 1.543 (7) | C46—H46 | 0.9500 |
N16—C62 | 1.341 (6) | C47—C48 | 1.385 (9) |
N16—N17 | 1.375 (5) | C47—H47 | 0.9500 |
N17—C60 | 1.351 (6) | C48—H48 | 0.9500 |
N17—B2 | 1.539 (7) | C49—C50 | 1.495 (7) |
N18—C69 | 1.295 (6) | C49—H49A | 0.9800 |
N18—H83 | 0.8800 | C49—H49B | 0.9800 |
N19—C69 | 1.349 (6) | C49—H49C | 0.9800 |
N19—H84A | 0.8853 | C50—C51 | 1.373 (7) |
N19—H84B | 0.8732 | C51—C52 | 1.372 (7) |
N20—C69 | 1.355 (6) | C51—H51 | 0.9500 |
N20—C70 | 1.360 (6) | C52—C53 | 1.458 (7) |
N20—H85 | 0.88 (5) | C53—C54 | 1.364 (9) |
N21—C70 | 1.351 (6) | C53—C58 | 1.390 (9) |
N21—C76 | 1.375 (6) | C54—C55 | 1.413 (10) |
N21—H86 | 0.8800 | C54—H54 | 0.9500 |
N22—C70 | 1.313 (5) | C55—C56 | 1.320 (18) |
N22—C71 | 1.404 (6) | C55—H55 | 0.9500 |
B1—H1B1 | 1.01 (4) | C56—C57 | 1.378 (18) |
B2—H2B2 | 1.11 (4) | C56—H56 | 0.9500 |
C1—C2 | 1.490 (6) | C57—C58 | 1.415 (11) |
C1—H1A | 0.9800 | C57—H57 | 0.9500 |
C1—H1B | 0.9800 | C58—H58 | 0.9500 |
C1—H1C | 0.9800 | C59—C60 | 1.512 (6) |
C2—C3 | 1.378 (6) | C59—H59A | 0.9800 |
C3—C4 | 1.385 (6) | C59—H59B | 0.9800 |
C3—H3 | 0.9500 | C59—H59C | 0.9800 |
C4—C5 | 1.468 (6) | C60—C61 | 1.360 (6) |
C5—C10 | 1.372 (6) | C61—C62 | 1.388 (6) |
C5—C6 | 1.395 (7) | C61—H61 | 0.9500 |
C6—C7 | 1.365 (8) | C62—C63 | 1.484 (6) |
C6—H6 | 0.9500 | C63—C64 | 1.366 (7) |
C7—C8 | 1.348 (8) | C63—C68 | 1.387 (7) |
C7—H7 | 0.9500 | C64—C65 | 1.383 (7) |
C8—C9 | 1.366 (8) | C64—H64 | 0.9500 |
C8—H8 | 0.9500 | C65—C66 | 1.341 (8) |
C9—C10 | 1.379 (7) | C65—H65 | 0.9500 |
C9—H9 | 0.9500 | C66—C67 | 1.365 (9) |
C10—H10 | 0.9500 | C66—H66 | 0.9500 |
C11—C12 | 1.487 (6) | C67—C68 | 1.379 (8) |
C11—H11A | 0.9800 | C67—H67 | 0.9500 |
C11—H11B | 0.9800 | C68—H68 | 0.9500 |
C11—H11C | 0.9800 | C71—C76 | 1.374 (7) |
C12—C13 | 1.376 (7) | C71—C72 | 1.378 (7) |
C13—C14 | 1.380 (6) | C72—C73 | 1.392 (8) |
C13—H13 | 0.9500 | C72—H72 | 0.9500 |
C14—C15 | 1.474 (6) | C73—C74 | 1.350 (9) |
C15—C16 | 1.389 (6) | C73—H73 | 0.9500 |
C15—C20 | 1.396 (6) | C74—C75 | 1.363 (9) |
C16—C17 | 1.381 (7) | C74—H74 | 0.9500 |
C16—H16 | 0.9500 | C75—C76 | 1.365 (8) |
C17—C18 | 1.352 (7) | C75—H75 | 0.9500 |
C17—H17 | 0.9500 | C77—H77A | 0.9800 |
C18—C19 | 1.365 (7) | C77—H77B | 0.9800 |
C18—H18 | 0.9500 | C77—H77C | 0.9800 |
| | | |
N1—Co1—N5 | 95.0 (1) | C22—C23—C24 | 106.1 (5) |
N1—Co1—N11 | 98.8 (1) | C22—C23—H23 | 126.9 |
N3—Co1—N11 | 174.8 (1) | C24—C23—H23 | 126.9 |
N5—Co1—N11 | 100.0 (1) | N5—C24—C23 | 109.6 (4) |
N7—Co1—N11 | 87.5 (2) | N5—C24—C25 | 121.8 (4) |
N5—Co1—N7 | 121.4 (2) | C23—C24—C25 | 128.6 (5) |
N12—Co2—N14 | 95.8 (2) | C26—C25—C30 | 117.8 (5) |
N14—Co2—N18 | 126.8 (2) | C26—C25—C24 | 120.5 (5) |
N12—Co2—N22 | 95.9 (2) | C30—C25—C24 | 121.6 (5) |
N14—Co2—N22 | 97.7 (2) | C25—C26—C27 | 119.3 (7) |
N16—Co2—N22 | 177.2 (1) | C25—C26—H26 | 120.4 |
N18—Co2—N22 | 88.0 (2) | C27—C26—H26 | 120.4 |
N7—Co1—N1 | 141.55 (16) | C28—C27—C26 | 121.4 (8) |
N7—Co1—N3 | 90.18 (14) | C28—C27—H27 | 119.3 |
N5—Co1—N3 | 85.19 (14) | C26—C27—H27 | 119.3 |
N1—Co1—N3 | 80.24 (14) | C27—C28—C29 | 120.6 (8) |
N18—Co2—N12 | 136.33 (17) | C27—C28—H28 | 119.7 |
N18—Co2—N16 | 92.92 (15) | C29—C28—H28 | 119.7 |
N12—Co2—N16 | 81.67 (14) | C28—C29—C30 | 119.8 (7) |
N14—Co2—N16 | 83.86 (15) | C28—C29—H29 | 120.1 |
O3—Cl—O1 | 105.4 (11) | C30—C29—H29 | 120.1 |
O3—Cl—O2 | 99.0 (6) | C25—C30—C29 | 121.0 (6) |
O1—Cl—O2 | 126.6 (8) | C25—C30—H30 | 119.5 |
O3—Cl—O4 | 117.7 (11) | C29—C30—H30 | 119.5 |
O1—Cl—O4 | 106.0 (9) | N7—C31—N9 | 126.5 (4) |
O2—Cl—O4 | 103.1 (10) | N7—C31—N8 | 119.5 (4) |
C77—O5—H5 | 109.5 | N9—C31—N8 | 114.0 (4) |
C4—N1—N2 | 106.7 (3) | N11—C32—N9 | 130.4 (4) |
C4—N1—Co1 | 136.3 (3) | N11—C32—N10 | 111.1 (4) |
N2—N1—Co1 | 116.6 (3) | N9—C32—N10 | 118.5 (4) |
C2—N2—N1 | 109.5 (4) | N10—C33—C38 | 133.2 (5) |
C2—N2—B1 | 130.0 (4) | N10—C33—C34 | 105.1 (4) |
N1—N2—B1 | 120.4 (4) | C38—C33—C34 | 121.7 (5) |
C14—N3—N4 | 106.6 (3) | C35—C34—N11 | 131.1 (4) |
C14—N3—Co1 | 138.0 (3) | C35—C34—C33 | 119.9 (4) |
N4—N3—Co1 | 112.1 (3) | N11—C34—C33 | 108.9 (4) |
C12—N4—N3 | 109.9 (4) | C34—C35—C36 | 117.8 (5) |
C12—N4—B1 | 131.1 (4) | C34—C35—H35 | 121.1 |
N3—N4—B1 | 119.0 (4) | C36—C35—H35 | 121.1 |
C24—N5—N6 | 106.6 (4) | C37—C36—C35 | 121.4 (5) |
C24—N5—Co1 | 131.8 (3) | C37—C36—H36 | 119.3 |
N6—N5—Co1 | 116.4 (3) | C35—C36—H36 | 119.3 |
C22—N6—N5 | 109.4 (4) | C36—C37—C38 | 121.2 (5) |
C22—N6—B1 | 131.8 (4) | C36—C37—H37 | 119.4 |
N5—N6—B1 | 118.8 (4) | C38—C37—H37 | 119.4 |
C31—N7—Co1 | 130.1 (3) | C33—C38—C37 | 117.9 (5) |
C31—N7—H80 | 115.0 | C33—C38—H38 | 121.0 |
Co1—N7—H80 | 115.0 | C37—C38—H38 | 121.0 |
C31—N8—H81A | 116.7 | C40—C39—H39A | 109.5 |
C31—N8—H81B | 124.5 | C40—C39—H39B | 109.5 |
H81A—N8—H81B | 114.9 | H39A—C39—H39B | 109.5 |
C31—N9—C32 | 121.0 (4) | C40—C39—H39C | 109.5 |
C32—N10—C33 | 109.2 (4) | H39A—C39—H39C | 109.5 |
C32—N10—H82 | 120 (3) | H39B—C39—H39C | 109.5 |
C33—N10—H82 | 130 (3) | N13—C40—C41 | 107.5 (4) |
C32—N11—C34 | 105.7 (4) | N13—C40—C39 | 122.7 (5) |
C32—N11—Co1 | 123.7 (3) | C41—C40—C39 | 129.8 (5) |
C34—N11—Co1 | 130.0 (3) | C40—C41—C42 | 106.7 (4) |
C42—N12—N13 | 106.9 (4) | C40—C41—H41 | 126.7 |
C42—N12—Co2 | 133.9 (3) | C42—C41—H41 | 126.7 |
N13—N12—Co2 | 118.5 (3) | N12—C42—C41 | 109.3 (5) |
C40—N13—N12 | 109.6 (4) | N12—C42—C43 | 121.1 (4) |
C40—N13—B2 | 131.7 (4) | C41—C42—C43 | 129.6 (5) |
N12—N13—B2 | 118.7 (4) | C44—C43—C48 | 118.5 (6) |
C52—N14—N15 | 106.7 (4) | C44—C43—C42 | 120.7 (6) |
C52—N14—Co2 | 132.8 (3) | C48—C43—C42 | 120.8 (5) |
N15—N14—Co2 | 116.2 (3) | C43—C44—C45 | 119.9 (7) |
C50—N15—N14 | 109.4 (4) | C43—C44—H44 | 120.1 |
C50—N15—B2 | 131.6 (4) | C45—C44—H44 | 120.1 |
N14—N15—B2 | 119.1 (4) | C46—C45—C44 | 118.1 (8) |
C62—N16—N17 | 105.5 (3) | C46—C45—H45 | 121.0 |
C62—N16—Co2 | 140.4 (3) | C44—C45—H45 | 121.0 |
N17—N16—Co2 | 114.0 (3) | C47—C46—C45 | 123.9 (9) |
C60—N17—N16 | 110.2 (4) | C47—C46—H46 | 118.1 |
C60—N17—B2 | 129.9 (4) | C45—C46—H46 | 118.1 |
N16—N17—B2 | 119.5 (4) | C46—C47—C48 | 118.0 (9) |
C69—N18—Co2 | 131.2 (4) | C46—C47—H47 | 121.0 |
C69—N18—H83 | 114.4 | C48—C47—H47 | 121.0 |
Co2—N18—H83 | 114.4 | C47—C48—C43 | 121.5 (7) |
C69—N19—H84A | 117.9 | C47—C48—H48 | 119.3 |
C69—N19—H84B | 118.7 | C43—C48—H48 | 119.3 |
H84A—N19—H84B | 120.7 | C50—C49—H49A | 109.5 |
C69—N20—C70 | 126.2 (4) | C50—C49—H49B | 109.5 |
C69—N20—H85 | 116 (4) | H49A—C49—H49B | 109.5 |
C70—N20—H85 | 118 (4) | C50—C49—H49C | 109.5 |
C70—N21—C76 | 107.4 (4) | H49A—C49—H49C | 109.5 |
C70—N21—H86 | 126.3 | H49B—C49—H49C | 109.5 |
C76—N21—H86 | 126.3 | N15—C50—C51 | 107.0 (4) |
C70—N22—C71 | 104.2 (4) | N15—C50—C49 | 123.6 (5) |
C70—N22—Co2 | 123.9 (3) | C51—C50—C49 | 129.4 (5) |
C71—N22—Co2 | 131.0 (3) | C52—C51—C50 | 107.2 (5) |
N6—B1—N2 | 110.0 (4) | C52—C51—H51 | 126.4 |
N6—B1—N4 | 109.4 (4) | C50—C51—H51 | 126.4 |
N2—B1—N4 | 109.4 (4) | N14—C52—C51 | 109.7 (4) |
N6—B1—H1B1 | 107 (3) | N14—C52—C53 | 120.9 (5) |
N2—B1—H1B1 | 112 (3) | C51—C52—C53 | 129.3 (5) |
N4—B1—H1B1 | 109 (3) | C54—C53—C58 | 120.0 (7) |
N13—B2—N17 | 108.1 (4) | C54—C53—C52 | 120.8 (6) |
N13—B2—N15 | 110.0 (4) | C58—C53—C52 | 119.2 (7) |
N17—B2—N15 | 109.8 (4) | C53—C54—C55 | 120.0 (9) |
N13—B2—H2B2 | 109 (2) | C53—C54—H54 | 120.0 |
N17—B2—H2B2 | 113 (2) | C55—C54—H54 | 120.0 |
N15—B2—H2B2 | 107 (2) | C56—C55—C54 | 120.7 (13) |
C2—C1—H1A | 109.5 | C56—C55—H55 | 119.7 |
C2—C1—H1B | 109.5 | C54—C55—H55 | 119.7 |
H1A—C1—H1B | 109.5 | C55—C56—C57 | 120.6 (12) |
C2—C1—H1C | 109.5 | C55—C56—H56 | 119.7 |
H1A—C1—H1C | 109.5 | C57—C56—H56 | 119.7 |
H1B—C1—H1C | 109.5 | C56—C57—C58 | 120.4 (12) |
N2—C2—C3 | 107.2 (4) | C56—C57—H57 | 119.8 |
N2—C2—C1 | 124.0 (5) | C58—C57—H57 | 119.8 |
C3—C2—C1 | 128.7 (5) | C53—C58—C57 | 118.2 (9) |
C2—C3—C4 | 106.8 (4) | C53—C58—H58 | 120.9 |
C2—C3—H3 | 126.6 | C57—C58—H58 | 120.9 |
C4—C3—H3 | 126.6 | C60—C59—H59A | 109.5 |
N1—C4—C3 | 109.8 (4) | C60—C59—H59B | 109.5 |
N1—C4—C5 | 122.8 (4) | H59A—C59—H59B | 109.5 |
C3—C4—C5 | 127.4 (4) | C60—C59—H59C | 109.5 |
C10—C5—C6 | 116.5 (5) | H59A—C59—H59C | 109.5 |
C10—C5—C4 | 124.0 (4) | H59B—C59—H59C | 109.5 |
C6—C5—C4 | 119.4 (4) | N17—C60—C61 | 107.7 (4) |
C7—C6—C5 | 121.6 (6) | N17—C60—C59 | 123.0 (4) |
C7—C6—H6 | 119.2 | C61—C60—C59 | 129.2 (5) |
C5—C6—H6 | 119.2 | C60—C61—C62 | 106.3 (4) |
C8—C7—C6 | 120.2 (6) | C60—C61—H61 | 126.9 |
C8—C7—H7 | 119.9 | C62—C61—H61 | 126.9 |
C6—C7—H7 | 119.9 | N16—C62—C61 | 110.3 (4) |
C7—C8—C9 | 120.4 (6) | N16—C62—C63 | 121.5 (4) |
C7—C8—H8 | 119.8 | C61—C62—C63 | 128.3 (4) |
C9—C8—H8 | 119.8 | C64—C63—C68 | 117.3 (5) |
C8—C9—C10 | 119.4 (6) | C64—C63—C62 | 121.4 (5) |
C8—C9—H9 | 120.3 | C68—C63—C62 | 121.2 (5) |
C10—C9—H9 | 120.3 | C63—C64—C65 | 121.6 (6) |
C5—C10—C9 | 121.9 (5) | C63—C64—H64 | 119.2 |
C5—C10—H10 | 119.1 | C65—C64—H64 | 119.2 |
C9—C10—H10 | 119.1 | C66—C65—C64 | 119.8 (6) |
C12—C11—H11A | 109.5 | C66—C65—H65 | 120.1 |
C12—C11—H11B | 109.5 | C64—C65—H65 | 120.1 |
H11A—C11—H11B | 109.5 | C65—C66—C67 | 120.9 (6) |
C12—C11—H11C | 109.5 | C65—C66—H66 | 119.5 |
H11A—C11—H11C | 109.5 | C67—C66—H66 | 119.5 |
H11B—C11—H11C | 109.5 | C66—C67—C68 | 119.1 (6) |
N4—C12—C13 | 106.9 (4) | C66—C67—H67 | 120.4 |
N4—C12—C11 | 122.9 (5) | C68—C67—H67 | 120.4 |
C13—C12—C11 | 130.3 (5) | C67—C68—C63 | 121.3 (6) |
C12—C13—C14 | 106.9 (4) | C67—C68—H68 | 119.4 |
C12—C13—H13 | 126.5 | C63—C68—H68 | 119.4 |
C14—C13—H13 | 126.5 | N18—C69—N19 | 123.3 (5) |
N3—C14—C13 | 109.7 (4) | N18—C69—N20 | 122.2 (4) |
N3—C14—C15 | 120.3 (4) | N19—C69—N20 | 114.4 (5) |
C13—C14—C15 | 130.0 (4) | N22—C70—N21 | 112.9 (4) |
C16—C15—C20 | 117.6 (5) | N22—C70—N20 | 127.1 (5) |
C16—C15—C14 | 121.5 (4) | N21—C70—N20 | 119.9 (4) |
C20—C15—C14 | 120.8 (4) | C76—C71—C72 | 119.8 (5) |
C17—C16—C15 | 120.4 (5) | C76—C71—N22 | 110.0 (4) |
C17—C16—H16 | 119.8 | C72—C71—N22 | 130.1 (5) |
C15—C16—H16 | 119.8 | C71—C72—C73 | 117.1 (6) |
C18—C17—C16 | 120.3 (5) | C71—C72—H72 | 121.4 |
C18—C17—H17 | 119.9 | C73—C72—H72 | 121.4 |
C16—C17—H17 | 119.9 | C74—C73—C72 | 121.7 (6) |
C17—C18—C19 | 120.5 (5) | C74—C73—H73 | 119.2 |
C17—C18—H18 | 119.8 | C72—C73—H73 | 119.2 |
C19—C18—H18 | 119.8 | C73—C74—C75 | 121.6 (7) |
C20—C19—C18 | 120.3 (5) | C73—C74—H74 | 119.2 |
C20—C19—H19 | 119.9 | C75—C74—H74 | 119.2 |
C18—C19—H19 | 119.9 | C74—C75—C76 | 117.3 (7) |
C19—C20—C15 | 120.9 (5) | C74—C75—H75 | 121.4 |
C19—C20—H20 | 119.6 | C76—C75—H75 | 121.4 |
C15—C20—H20 | 119.6 | C75—C76—C71 | 122.6 (6) |
C22—C21—H21A | 109.5 | C75—C76—N21 | 132.0 (6) |
C22—C21—H21B | 109.5 | C71—C76—N21 | 105.4 (5) |
H21A—C21—H21B | 109.5 | O5—C77—H77A | 109.5 |
C22—C21—H21C | 109.5 | O5—C77—H77B | 109.5 |
H21A—C21—H21C | 109.5 | H77A—C77—H77B | 109.5 |
H21B—C21—H21C | 109.5 | O5—C77—H77C | 109.5 |
N6—C22—C23 | 108.3 (4) | H77A—C77—H77C | 109.5 |
N6—C22—C21 | 122.7 (5) | H77B—C77—H77C | 109.5 |
C23—C22—C21 | 129.0 (5) | | |
| | | |
N7—Co1—N1—C4 | 58.3 (5) | C18—C19—C20—C15 | −1.2 (8) |
N11—Co1—N1—C4 | −38.7 (4) | C16—C15—C20—C19 | 2.1 (7) |
N5—Co1—N1—C4 | −139.7 (4) | C14—C15—C20—C19 | −174.7 (5) |
N3—Co1—N1—C4 | 136.1 (4) | N5—N6—C22—C23 | 0.3 (5) |
N7—Co1—N1—N2 | −129.5 (3) | B1—N6—C22—C23 | −179.7 (5) |
N11—Co1—N1—N2 | 133.5 (3) | N5—N6—C22—C21 | −179.1 (5) |
N5—Co1—N1—N2 | 32.6 (3) | B1—N6—C22—C21 | 0.8 (8) |
N3—Co1—N1—N2 | −51.7 (3) | N6—C22—C23—C24 | 0.0 (6) |
C4—N1—N2—C2 | 0.0 (5) | C21—C22—C23—C24 | 179.5 (5) |
Co1—N1—N2—C2 | −174.4 (3) | N6—N5—C24—C23 | 0.6 (5) |
C4—N1—N2—B1 | 178.1 (4) | Co1—N5—C24—C23 | −152.0 (3) |
Co1—N1—N2—B1 | 3.7 (5) | N6—N5—C24—C25 | −179.7 (4) |
N7—Co1—N3—C14 | −0.2 (5) | Co1—N5—C24—C25 | 27.7 (7) |
N5—Co1—N3—C14 | 121.3 (5) | C22—C23—C24—N5 | −0.4 (6) |
N1—Co1—N3—C14 | −142.8 (5) | C22—C23—C24—C25 | 179.9 (5) |
N7—Co1—N3—N4 | −156.2 (3) | N5—C24—C25—C26 | −147.2 (6) |
N5—Co1—N3—N4 | −34.7 (3) | C23—C24—C25—C26 | 32.4 (8) |
N1—Co1—N3—N4 | 61.2 (3) | N5—C24—C25—C30 | 31.3 (7) |
C14—N3—N4—C12 | −1.5 (5) | C23—C24—C25—C30 | −149.1 (5) |
Co1—N3—N4—C12 | 162.0 (3) | C30—C25—C26—C27 | −2.6 (10) |
C14—N3—N4—B1 | 177.1 (4) | C24—C25—C26—C27 | 176.0 (7) |
Co1—N3—N4—B1 | −19.5 (5) | C25—C26—C27—C28 | −0.4 (14) |
N7—Co1—N5—C24 | −65.2 (4) | C26—C27—C28—C29 | 2.5 (15) |
N11—Co1—N5—C24 | 27.9 (4) | C27—C28—C29—C30 | −1.5 (13) |
N1—Co1—N5—C24 | 127.8 (4) | C26—C25—C30—C29 | 3.6 (8) |
N3—Co1—N5—C24 | −152.5 (4) | C24—C25—C30—C29 | −174.9 (5) |
N7—Co1—N5—N6 | 144.3 (3) | C28—C29—C30—C25 | −1.6 (9) |
N11—Co1—N5—N6 | −122.6 (3) | Co1—N7—C31—N9 | 8.7 (7) |
N1—Co1—N5—N6 | −22.7 (3) | Co1—N7—C31—N8 | −171.2 (3) |
N3—Co1—N5—N6 | 57.0 (3) | C32—N9—C31—N7 | −6.4 (7) |
C24—N5—N6—C22 | −0.6 (5) | C32—N9—C31—N8 | 173.5 (4) |
Co1—N5—N6—C22 | 156.9 (3) | C34—N11—C32—N9 | −179.4 (4) |
C24—N5—N6—B1 | 179.4 (4) | Co1—N11—C32—N9 | 8.7 (6) |
Co1—N5—N6—B1 | −23.1 (5) | C34—N11—C32—N10 | −0.4 (5) |
N11—Co1—N7—C31 | −2.7 (4) | Co1—N11—C32—N10 | −172.4 (3) |
N5—Co1—N7—C31 | 97.5 (4) | C31—N9—C32—N11 | −2.9 (7) |
N1—Co1—N7—C31 | −103.6 (4) | C31—N9—C32—N10 | 178.2 (4) |
N3—Co1—N7—C31 | −178.0 (4) | C33—N10—C32—N11 | 1.4 (6) |
N7—Co1—N11—C32 | −5.0 (3) | C33—N10—C32—N9 | −179.5 (4) |
N5—Co1—N11—C32 | −126.4 (3) | C32—N10—C33—C38 | 178.0 (6) |
N1—Co1—N11—C32 | 136.8 (3) | C32—N10—C33—C34 | −1.7 (5) |
N7—Co1—N11—C34 | −174.9 (4) | C32—N11—C34—C35 | 179.9 (5) |
N5—Co1—N11—C34 | 63.7 (4) | Co1—N11—C34—C35 | −8.9 (7) |
N1—Co1—N11—C34 | −33.0 (4) | C32—N11—C34—C33 | −0.7 (5) |
N18—Co2—N12—C42 | −51.9 (5) | Co1—N11—C34—C33 | 170.6 (3) |
N22—Co2—N12—C42 | 41.3 (5) | N10—C33—C34—C35 | −179.0 (4) |
N14—Co2—N12—C42 | 139.7 (4) | C38—C33—C34—C35 | 1.2 (8) |
N16—Co2—N12—C42 | −137.4 (5) | N10—C33—C34—N11 | 1.4 (5) |
N18—Co2—N12—N13 | 139.4 (3) | C38—C33—C34—N11 | −178.3 (5) |
N22—Co2—N12—N13 | −127.4 (3) | N11—C34—C35—C36 | 176.7 (5) |
N14—Co2—N12—N13 | −29.0 (3) | C33—C34—C35—C36 | −2.7 (7) |
N16—Co2—N12—N13 | 53.9 (3) | C34—C35—C36—C37 | 2.3 (9) |
C42—N12—N13—C40 | 0.4 (5) | C35—C36—C37—C38 | −0.3 (11) |
Co2—N12—N13—C40 | 171.9 (3) | N10—C33—C38—C37 | −178.9 (6) |
C42—N12—N13—B2 | 179.6 (4) | C34—C33—C38—C37 | 0.8 (9) |
Co2—N12—N13—B2 | −8.9 (5) | C36—C37—C38—C33 | −1.2 (11) |
N18—Co2—N14—C52 | 59.2 (5) | N12—N13—C40—C41 | −1.4 (5) |
N22—Co2—N14—C52 | −34.1 (5) | B2—N13—C40—C41 | 179.6 (5) |
N12—Co2—N14—C52 | −130.8 (4) | N12—N13—C40—C39 | 179.0 (5) |
N16—Co2—N14—C52 | 148.2 (4) | B2—N13—C40—C39 | 0.0 (8) |
N18—Co2—N14—N15 | −147.6 (3) | N13—C40—C41—C42 | 1.8 (6) |
N22—Co2—N14—N15 | 119.1 (3) | C39—C40—C41—C42 | −178.7 (5) |
N12—Co2—N14—N15 | 22.4 (3) | N13—N12—C42—C41 | 0.7 (5) |
N16—Co2—N14—N15 | −58.6 (3) | Co2—N12—C42—C41 | −168.9 (3) |
C52—N14—N15—C50 | 0.7 (5) | N13—N12—C42—C43 | 179.9 (4) |
Co2—N14—N15—C50 | −159.1 (3) | Co2—N12—C42—C43 | 10.3 (7) |
C52—N14—N15—B2 | −178.9 (4) | C40—C41—C42—N12 | −1.6 (6) |
Co2—N14—N15—B2 | 21.3 (5) | C40—C41—C42—C43 | 179.3 (5) |
N18—Co2—N16—C62 | −9.7 (5) | N12—C42—C43—C44 | 46.9 (7) |
N12—Co2—N16—C62 | 126.7 (5) | C41—C42—C43—C44 | −134.1 (6) |
N14—Co2—N16—C62 | −136.4 (5) | N12—C42—C43—C48 | −130.9 (5) |
N18—Co2—N16—N17 | 170.7 (3) | C41—C42—C43—C48 | 48.1 (8) |
N12—Co2—N16—N17 | −52.9 (3) | C48—C43—C44—C45 | −1.6 (9) |
N14—Co2—N16—N17 | 43.9 (3) | C42—C43—C44—C45 | −179.5 (6) |
C62—N16—N17—C60 | 0.6 (5) | C43—C44—C45—C46 | −0.7 (12) |
Co2—N16—N17—C60 | −179.6 (3) | C44—C45—C46—C47 | 3.9 (15) |
C62—N16—N17—B2 | −172.8 (4) | C45—C46—C47—C48 | −4.4 (15) |
Co2—N16—N17—B2 | 7.0 (5) | C46—C47—C48—C43 | 1.8 (12) |
N22—Co2—N18—C69 | 5.1 (5) | C44—C43—C48—C47 | 1.1 (9) |
N12—Co2—N18—C69 | 101.5 (5) | C42—C43—C48—C47 | 179.0 (6) |
N14—Co2—N18—C69 | −93.0 (5) | N14—N15—C50—C51 | −0.7 (6) |
N16—Co2—N18—C69 | −177.5 (5) | B2—N15—C50—C51 | 178.9 (5) |
N18—Co2—N22—C70 | 5.9 (4) | N14—N15—C50—C49 | 177.8 (5) |
N12—Co2—N22—C70 | −130.4 (4) | B2—N15—C50—C49 | −2.6 (9) |
N14—Co2—N22—C70 | 132.8 (4) | N15—C50—C51—C52 | 0.4 (7) |
N18—Co2—N22—C71 | 173.6 (4) | C49—C50—C51—C52 | −178.0 (6) |
N12—Co2—N22—C71 | 37.2 (4) | N15—N14—C52—C51 | −0.5 (5) |
N14—Co2—N22—C71 | −59.5 (4) | Co2—N14—C52—C51 | 154.6 (4) |
C22—N6—B1—N2 | −108.5 (5) | N15—N14—C52—C53 | 178.6 (4) |
N5—N6—B1—N2 | 71.5 (5) | Co2—N14—C52—C53 | −26.4 (7) |
C22—N6—B1—N4 | 131.3 (5) | C50—C51—C52—N14 | 0.0 (6) |
N5—N6—B1—N4 | −48.7 (5) | C50—C51—C52—C53 | −178.9 (5) |
C2—N2—B1—N6 | 118.7 (5) | N14—C52—C53—C54 | −34.0 (8) |
N1—N2—B1—N6 | −59.0 (5) | C51—C52—C53—C54 | 144.9 (6) |
C2—N2—B1—N4 | −121.1 (5) | N14—C52—C53—C58 | 148.5 (5) |
N1—N2—B1—N4 | 61.2 (5) | C51—C52—C53—C58 | −32.6 (9) |
C12—N4—B1—N6 | −108.3 (5) | C58—C53—C54—C55 | −3.7 (10) |
N3—N4—B1—N6 | 73.5 (5) | C52—C53—C54—C55 | 178.9 (6) |
C12—N4—B1—N2 | 131.1 (5) | C53—C54—C55—C56 | 4.3 (15) |
N3—N4—B1—N2 | −47.1 (5) | C54—C55—C56—C57 | −3 (2) |
C40—N13—B2—N17 | 121.0 (5) | C55—C56—C57—C58 | 0 (2) |
N12—N13—B2—N17 | −58.0 (5) | C54—C53—C58—C57 | 1.3 (10) |
C40—N13—B2—N15 | −119.1 (5) | C52—C53—C58—C57 | 178.8 (6) |
N12—N13—B2—N15 | 61.9 (5) | C56—C57—C58—C53 | 0.5 (15) |
C60—N17—B2—N13 | −115.7 (5) | N16—N17—C60—C61 | −0.3 (5) |
N16—N17—B2—N13 | 56.3 (5) | B2—N17—C60—C61 | 172.2 (5) |
C60—N17—B2—N15 | 124.3 (5) | N16—N17—C60—C59 | 176.8 (4) |
N16—N17—B2—N15 | −63.8 (5) | B2—N17—C60—C59 | −10.7 (7) |
C50—N15—B2—N13 | 110.1 (6) | N17—C60—C61—C62 | −0.1 (5) |
N14—N15—B2—N13 | −70.3 (5) | C59—C60—C61—C62 | −177.0 (5) |
C50—N15—B2—N17 | −131.0 (5) | N17—N16—C62—C61 | −0.7 (5) |
N14—N15—B2—N17 | 48.6 (6) | Co2—N16—C62—C61 | 179.7 (4) |
N1—N2—C2—C3 | 0.0 (5) | N17—N16—C62—C63 | 179.2 (4) |
B1—N2—C2—C3 | −177.8 (5) | Co2—N16—C62—C63 | −0.4 (8) |
N1—N2—C2—C1 | 179.0 (4) | C60—C61—C62—N16 | 0.5 (5) |
B1—N2—C2—C1 | 1.1 (8) | C60—C61—C62—C63 | −179.4 (4) |
N2—C2—C3—C4 | −0.1 (5) | N16—C62—C63—C64 | 97.5 (6) |
C1—C2—C3—C4 | −179.0 (5) | C61—C62—C63—C64 | −82.7 (7) |
N2—N1—C4—C3 | 0.0 (5) | N16—C62—C63—C68 | −78.6 (7) |
Co1—N1—C4—C3 | 172.7 (3) | C61—C62—C63—C68 | 101.3 (6) |
N2—N1—C4—C5 | 179.8 (4) | C68—C63—C64—C65 | −0.4 (8) |
Co1—N1—C4—C5 | −7.4 (7) | C62—C63—C64—C65 | −176.6 (5) |
C2—C3—C4—N1 | 0.1 (5) | C63—C64—C65—C66 | −0.3 (10) |
C2—C3—C4—C5 | −179.8 (4) | C64—C65—C66—C67 | 1.5 (11) |
N1—C4—C5—C10 | −34.8 (7) | C65—C66—C67—C68 | −1.8 (12) |
C3—C4—C5—C10 | 145.0 (5) | C66—C67—C68—C63 | 1.1 (11) |
N1—C4—C5—C6 | 145.2 (5) | C64—C63—C68—C67 | 0.0 (9) |
C3—C4—C5—C6 | −34.9 (7) | C62—C63—C68—C67 | 176.2 (6) |
C10—C5—C6—C7 | 1.1 (8) | Co2—N18—C69—N19 | 170.9 (4) |
C4—C5—C6—C7 | −179.0 (5) | Co2—N18—C69—N20 | −11.8 (8) |
C5—C6—C7—C8 | −1.0 (10) | C70—N20—C69—N18 | 7.4 (8) |
C6—C7—C8—C9 | 0.3 (10) | C70—N20—C69—N19 | −175.2 (5) |
C7—C8—C9—C10 | 0.2 (10) | C71—N22—C70—N21 | −0.9 (5) |
C6—C5—C10—C9 | −0.5 (8) | Co2—N22—C70—N21 | 169.5 (3) |
C4—C5—C10—C9 | 179.5 (5) | C71—N22—C70—N20 | 178.3 (5) |
C8—C9—C10—C5 | −0.1 (9) | Co2—N22—C70—N20 | −11.3 (7) |
N3—N4—C12—C13 | 0.7 (5) | C76—N21—C70—N22 | 0.9 (6) |
B1—N4—C12—C13 | −177.7 (5) | C76—N21—C70—N20 | −178.4 (5) |
N3—N4—C12—C11 | −179.1 (5) | C69—N20—C70—N22 | 4.9 (8) |
B1—N4—C12—C11 | 2.5 (8) | C69—N20—C70—N21 | −176.0 (5) |
N4—C12—C13—C14 | 0.4 (6) | C70—N22—C71—C76 | 0.6 (5) |
C11—C12—C13—C14 | −179.8 (5) | Co2—N22—C71—C76 | −168.9 (3) |
N4—N3—C14—C13 | 1.8 (5) | C70—N22—C71—C72 | 179.9 (5) |
Co1—N3—C14—C13 | −155.1 (4) | Co2—N22—C71—C72 | 10.5 (7) |
N4—N3—C14—C15 | −177.4 (4) | C76—C71—C72—C73 | 0.9 (8) |
Co1—N3—C14—C15 | 25.8 (7) | N22—C71—C72—C73 | −178.4 (5) |
C12—C13—C14—N3 | −1.4 (6) | C71—C72—C73—C74 | −0.9 (9) |
C12—C13—C14—C15 | 177.7 (5) | C72—C73—C74—C75 | 0.3 (12) |
N3—C14—C15—C16 | −124.3 (5) | C73—C74—C75—C76 | 0.4 (12) |
C13—C14—C15—C16 | 56.7 (7) | C74—C75—C76—C71 | −0.4 (11) |
N3—C14—C15—C20 | 52.3 (6) | C74—C75—C76—N21 | 178.6 (7) |
C13—C14—C15—C20 | −126.6 (6) | C72—C71—C76—C75 | −0.2 (9) |
C20—C15—C16—C17 | −2.1 (7) | N22—C71—C76—C75 | 179.2 (6) |
C14—C15—C16—C17 | 174.7 (5) | C72—C71—C76—N21 | −179.5 (5) |
C15—C16—C17—C18 | 1.2 (8) | N22—C71—C76—N21 | −0.1 (6) |
C16—C17—C18—C19 | −0.3 (9) | C70—N21—C76—C75 | −179.6 (7) |
C17—C18—C19—C20 | 0.2 (9) | C70—N21—C76—C71 | −0.5 (6) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N19—H84A···O3i | 0.89 | 2.15 | 3.007 (11) | 161 |
N20—H85···O2i | 0.88 (5) | 1.98 (5) | 2.832 (9) | 162 (5) |
N21—H86···O6i | 0.88 | 2.31 | 3.086 (12) | 146 |
O5—H5···N9ii | 0.84 | 1.91 | 2.734 (5) | 167 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1, −y, −z. |