The title complex, [Co(C
21H
16N
4)
2][Co(NCS)
4]·CH
3OH, consists of one [Co{C(py)
4}
2]
2+ complex cation [C(py)
4 = tetrakis(pyridin-2-yl)methane], one [Co(NCS)
4]
2− complex anion and a methanol solvent molecule. In the cation, the Co
II atom is coordinated by six N atoms of two C(py)
4 ligands in a distorted octahedral geometry. In the anion, the Co
II atom is coordinated by the N atoms of four NCS
− ligands in a distorted tetrahedral geometry. The methanol molecule is disordered and was modelled over three orientations (occupancies 0.8:0.1:0.1). There are two weak hydrogen-bond-like interactions between the methanol solvent molecule and NCS
− ligands of the anion [O
S = 3.283 (3) and 3.170 (2) Å].
Supporting information
CCDC reference: 985959
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.034
- wR factor = 0.071
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 8.94 Note
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O1 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O2 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O3 Check
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 Why ?
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C47 H32 Co2 N12 O1 S4
Atom count from _chemical_formula_moiety:C47 H36 Co2 N12 O1 S4
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.70 mm
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT230_ALERT_2_G Hirshfeld Test Diff for S2 -- C44 .. 6.5 su
PLAT230_ALERT_2_G Hirshfeld Test Diff for S3 -- C45 .. 8.1 su
PLAT230_ALERT_2_G Hirshfeld Test Diff for N11 -- C45 .. 6.5 su
PLAT302_ALERT_4_G Anion/Solvent Disorder ............ Percentage = 50 Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note
C O
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 4 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 2 Note
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
12 ALERT level G = General information/check it is not something unexpected
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
6 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
A methanol solution (10 ml) of Co(ClO4)2·6H2O (26 mg, 10 mmol) and
KSCN (39 mg, 40 mmol) was treated dropwise by cannula transfer with a methanol
solution (10 ml) of C(py)4 (32 mg, 10 mmol). The reaction mixture was stirred
overnight, to give green crystals in 50% yield.
The C-bound hydrogen atoms in the C(py)4 were placed at calculated
positions, C–H 0.950 Å, and were treated as riding on their parent
atoms with Uiso(H) set to 1.2 Ueq(C). The oxygen atom
of the methanol solvent molecule was modelled as disordered over three
sites with occupation ratio of 8:1:1, and it was refined isotropically.
The hydrogen atoms were not included for the occluded methanol molecule
due to the fact that they could not be located in the difference map.
Data collection: CrystalClear (Rigaku, 2008); cell refinement: CrystalClear (Rigaku, 2008); data reduction: CrystalClear (Rigaku, 2008); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: CrystalStructure (Rigaku, 2010); software used to prepare material for publication: CrystalStructure (Rigaku, 2010).
Bis[tetrakis(pyridin-2-yl)methane-
κ3N,
N',
N'']cobalt(II)
tetrakis(thiocyanato-
κN)cobaltate(II) methanol monosolvate
top
Crystal data top
[Co(C21H16N4)2][Co(NCS)4]·CH4O | F(000) = 1048.00 |
Mr = 1026.96 | Dx = 1.507 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71075 Å |
Hall symbol: P 2yb | Cell parameters from 7489 reflections |
a = 8.903 (3) Å | θ = 3.1–27.5° |
b = 21.732 (6) Å | µ = 0.97 mm−1 |
c = 12.335 (4) Å | T = 100 K |
β = 108.480 (4)° | Platelet, green |
V = 2263.4 (11) Å3 | 0.70 × 0.20 × 0.10 mm |
Z = 2 | |
Data collection top
Rigaku Saturn724 diffractometer | 10355 independent reflections |
Radiation source: Mo-Ka | 9357 reflections with F2 > 2.0σ(F2) |
Graphite monochromator | Rint = 0.039 |
Detector resolution: 7.111 pixels mm-1 | θmax = 27.5° |
ω scans | h = −11→11 |
Absorption correction: multi-scan (REQAB; Rigaku, 1998) | k = −28→28 |
Tmin = 0.796, Tmax = 0.908 | l = −16→16 |
35095 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)] = 0.034 | H-atom parameters constrained |
wR(F2) = 0.071 | w = 1/[σ2(Fo2) + (0.0341P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
10355 reflections | Δρmax = 0.49 e Å−3 |
596 parameters | Δρmin = −0.35 e Å−3 |
4 restraints | Absolute structure: Flack (1983), 5024 Friedel pairs |
0 constraints | Absolute structure parameter: −0.008 (8) |
Primary atom site location: structure-invariant direct methods | |
Crystal data top
[Co(C21H16N4)2][Co(NCS)4]·CH4O | V = 2263.4 (11) Å3 |
Mr = 1026.96 | Z = 2 |
Monoclinic, P21 | Mo Kα radiation |
a = 8.903 (3) Å | µ = 0.97 mm−1 |
b = 21.732 (6) Å | T = 100 K |
c = 12.335 (4) Å | 0.70 × 0.20 × 0.10 mm |
β = 108.480 (4)° | |
Data collection top
Rigaku Saturn724 diffractometer | 10355 independent reflections |
Absorption correction: multi-scan (REQAB; Rigaku, 1998) | 9357 reflections with F2 > 2.0σ(F2) |
Tmin = 0.796, Tmax = 0.908 | Rint = 0.039 |
35095 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.034 | H-atom parameters constrained |
wR(F2) = 0.071 | Δρmax = 0.49 e Å−3 |
S = 1.01 | Δρmin = −0.35 e Å−3 |
10355 reflections | Absolute structure: Flack (1983), 5024 Friedel pairs |
596 parameters | Absolute structure parameter: −0.008 (8) |
4 restraints | |
Special details top
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement was performed using all reflections. The weighted R-factor
(wR) and goodness of fit (S) are based on F2.
R-factor (gt) are based on F. The threshold expression of
F2 > 2.0 σ(F2) is used only for calculating R-factor
(gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.92921 (4) | 0.267330 (16) | 0.12705 (3) | 0.01337 (7) | |
Co2 | 0.68958 (4) | −0.017879 (16) | 0.32111 (3) | 0.02202 (8) | |
S1 | 0.60841 (10) | 0.08300 (4) | 0.63708 (7) | 0.0428 (3) | |
S2 | 0.27520 (8) | −0.00264 (3) | −0.02897 (6) | 0.02743 (16) | |
S3 | 1.15687 (8) | 0.04825 (3) | 0.25418 (7) | 0.02932 (16) | |
S4 | 0.80609 (9) | −0.22424 (4) | 0.44057 (6) | 0.03224 (17) | |
O1 | 0.6953 (4) | 0.21625 (13) | −0.2326 (3) | 0.0426 (7)* | 0.8000 |
O2 | 0.553 (3) | 0.2545 (11) | −0.4248 (14) | 0.0426 (7)* | 0.1000 |
O3 | 0.568 (3) | 0.2338 (10) | −0.2633 (19) | 0.0426 (7)* | 0.1000 |
N1 | 1.1687 (3) | 0.23180 (10) | 0.17071 (17) | 0.0179 (5) | |
N2 | 0.8538 (3) | 0.18862 (9) | 0.04369 (17) | 0.0164 (5) | |
N3 | 0.9621 (3) | 0.29708 (9) | −0.01050 (17) | 0.0145 (4) | |
N4 | 1.2984 (3) | 0.17133 (11) | −0.10782 (19) | 0.0239 (5) | |
N5 | 0.6893 (3) | 0.30239 (10) | 0.07976 (17) | 0.0168 (5) | |
N6 | 1.0051 (3) | 0.34582 (9) | 0.21040 (17) | 0.0164 (5) | |
N7 | 0.8943 (3) | 0.23901 (9) | 0.26477 (17) | 0.0160 (5) | |
N8 | 0.5567 (3) | 0.37038 (12) | 0.35210 (18) | 0.0240 (5) | |
N9 | 0.6644 (3) | 0.03202 (11) | 0.4469 (2) | 0.0283 (6) | |
N10 | 0.5046 (3) | −0.01099 (12) | 0.1856 (2) | 0.0286 (5) | |
N11 | 0.8765 (3) | 0.00762 (11) | 0.2834 (2) | 0.0281 (6) | |
N12 | 0.7249 (3) | −0.10308 (11) | 0.3740 (2) | 0.0280 (6) | |
C1 | 1.0845 (3) | 0.19529 (11) | −0.02558 (19) | 0.0130 (5) | |
C2 | 1.2067 (3) | 0.19550 (11) | 0.0959 (2) | 0.0137 (5) | |
C3 | 1.3348 (3) | 0.15487 (11) | 0.1304 (2) | 0.0169 (5) | |
C4 | 1.4287 (3) | 0.15497 (13) | 0.2436 (3) | 0.0222 (6) | |
C5 | 1.3936 (3) | 0.19419 (12) | 0.3202 (3) | 0.0211 (6) | |
C6 | 1.2629 (3) | 0.23195 (12) | 0.2808 (2) | 0.0214 (6) | |
C7 | 0.9443 (3) | 0.15873 (12) | −0.00821 (19) | 0.0153 (5) | |
C8 | 0.9230 (3) | 0.09645 (12) | −0.0321 (2) | 0.0181 (6) | |
C9 | 0.7976 (3) | 0.06600 (11) | −0.0140 (3) | 0.0187 (6) | |
C10 | 0.6939 (3) | 0.09815 (12) | 0.0288 (3) | 0.0200 (6) | |
C11 | 0.7282 (3) | 0.15884 (12) | 0.0586 (2) | 0.0198 (6) | |
C12 | 1.0363 (3) | 0.26212 (12) | −0.06783 (19) | 0.0142 (5) | |
C13 | 1.0710 (3) | 0.28663 (12) | −0.1619 (2) | 0.0182 (6) | |
C14 | 1.0271 (3) | 0.34621 (12) | −0.1974 (3) | 0.0199 (6) | |
C15 | 0.9488 (3) | 0.38129 (12) | −0.1389 (3) | 0.0195 (6) | |
C16 | 0.9178 (3) | 0.35493 (12) | −0.0469 (2) | 0.0183 (6) | |
C17 | 1.1438 (3) | 0.16544 (11) | −0.1176 (2) | 0.0146 (5) | |
C18 | 1.0338 (3) | 0.14235 (12) | −0.2142 (2) | 0.0183 (6) | |
C19 | 1.0874 (4) | 0.12023 (13) | −0.3003 (3) | 0.0276 (7) | |
C20 | 1.2429 (4) | 0.12323 (13) | −0.2926 (3) | 0.0301 (7) | |
C21 | 1.3463 (4) | 0.14949 (14) | −0.1948 (3) | 0.0270 (7) | |
C22 | 0.7683 (3) | 0.34127 (11) | 0.2733 (2) | 0.0153 (5) | |
C23 | 0.6478 (3) | 0.33964 (11) | 0.1521 (2) | 0.0150 (5) | |
C24 | 0.5154 (3) | 0.37739 (12) | 0.1138 (3) | 0.0202 (6) | |
C25 | 0.4206 (3) | 0.37374 (13) | 0.0009 (3) | 0.0218 (6) | |
C26 | 0.4605 (3) | 0.33322 (12) | −0.0721 (3) | 0.0209 (6) | |
C27 | 0.5961 (3) | 0.29867 (12) | −0.0292 (2) | 0.0205 (6) | |
C28 | 0.9117 (3) | 0.37688 (11) | 0.2577 (2) | 0.0143 (5) | |
C29 | 0.9349 (3) | 0.43912 (12) | 0.2826 (3) | 0.0189 (6) | |
C30 | 1.0647 (3) | 0.46842 (11) | 0.2668 (2) | 0.0204 (6) | |
C31 | 1.1695 (3) | 0.43477 (12) | 0.2289 (3) | 0.0207 (6) | |
C32 | 1.1347 (3) | 0.37428 (12) | 0.1984 (2) | 0.0194 (6) | |
C33 | 0.8142 (3) | 0.27424 (12) | 0.31709 (19) | 0.0149 (5) | |
C34 | 0.7701 (3) | 0.25079 (11) | 0.4075 (2) | 0.0187 (6) | |
C35 | 0.8142 (4) | 0.19158 (12) | 0.4468 (2) | 0.0203 (6) | |
C36 | 0.9022 (3) | 0.15725 (12) | 0.3963 (2) | 0.0210 (6) | |
C37 | 0.9392 (3) | 0.18219 (12) | 0.3049 (3) | 0.0201 (6) | |
C38 | 0.7119 (3) | 0.37234 (12) | 0.3651 (2) | 0.0163 (5) | |
C39 | 0.8216 (3) | 0.39400 (12) | 0.4656 (2) | 0.0194 (6) | |
C40 | 0.7700 (4) | 0.41589 (12) | 0.5518 (3) | 0.0244 (6) | |
C41 | 0.6098 (4) | 0.41455 (14) | 0.5386 (3) | 0.0306 (7) | |
C42 | 0.5100 (4) | 0.39090 (16) | 0.4386 (3) | 0.0326 (8) | |
C43 | 0.6394 (3) | 0.05312 (12) | 0.5246 (3) | 0.0242 (6) | |
C44 | 0.4078 (3) | −0.00765 (12) | 0.0963 (3) | 0.0230 (6) | |
C45 | 0.9930 (4) | 0.02487 (12) | 0.2702 (3) | 0.0248 (6) | |
C46 | 0.7573 (3) | −0.15376 (13) | 0.4021 (2) | 0.0209 (6) | |
C47 | 0.6522 (4) | 0.2642 (3) | −0.3180 (3) | 0.0528 (10) | |
H1 | 1.3568 | 0.1277 | 0.0771 | 0.0203* | |
H2 | 1.5172 | 0.1281 | 0.2687 | 0.0266* | |
H3 | 1.4577 | 0.1952 | 0.3981 | 0.0253* | |
H4 | 1.2382 | 0.2591 | 0.3331 | 0.0257* | |
H5 | 0.9949 | 0.0748 | −0.0610 | 0.0217* | |
H6 | 0.7820 | 0.0233 | −0.0306 | 0.0225* | |
H7 | 0.6024 | 0.0790 | 0.0372 | 0.0240* | |
H8 | 0.6606 | 0.1808 | 0.0911 | 0.0238* | |
H9 | 1.1249 | 0.2622 | −0.2017 | 0.0218* | |
H10 | 1.0506 | 0.3628 | −0.2614 | 0.0239* | |
H11 | 0.9173 | 0.4223 | −0.1615 | 0.0234* | |
H12 | 0.8626 | 0.3786 | −0.0069 | 0.0219* | |
H13 | 0.9243 | 0.1416 | −0.2215 | 0.0220* | |
H14 | 1.0139 | 0.1025 | −0.3664 | 0.0331* | |
H15 | 1.2794 | 0.1079 | −0.3519 | 0.0362* | |
H16 | 1.4553 | 0.1524 | −0.1884 | 0.0325* | |
H17 | 0.4903 | 0.4054 | 0.1646 | 0.0242* | |
H18 | 0.3290 | 0.3988 | −0.0264 | 0.0262* | |
H19 | 0.3961 | 0.3293 | −0.1496 | 0.0251* | |
H20 | 0.6248 | 0.2710 | −0.0790 | 0.0246* | |
H21 | 0.8626 | 0.4614 | 0.3101 | 0.0227* | |
H22 | 1.0813 | 0.5112 | 0.2819 | 0.0245* | |
H23 | 1.2640 | 0.4530 | 0.2239 | 0.0249* | |
H24 | 1.2035 | 0.3517 | 0.1681 | 0.0233* | |
H25 | 0.7097 | 0.2753 | 0.4422 | 0.0224* | |
H26 | 0.7837 | 0.1751 | 0.5081 | 0.0244* | |
H27 | 0.9372 | 0.1171 | 0.4234 | 0.0252* | |
H28 | 0.9989 | 0.1582 | 0.2689 | 0.0242* | |
H29 | 0.9315 | 0.3936 | 0.4743 | 0.0232* | |
H30 | 0.8434 | 0.4318 | 0.6199 | 0.0293* | |
H31 | 0.5704 | 0.4295 | 0.5968 | 0.0367* | |
H32 | 0.4003 | 0.3889 | 0.4302 | 0.0391* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.01431 (15) | 0.01349 (15) | 0.01381 (15) | 0.00066 (13) | 0.00660 (12) | 0.00050 (13) |
Co2 | 0.02042 (17) | 0.02224 (18) | 0.02485 (19) | 0.00059 (15) | 0.00924 (15) | 0.00178 (15) |
S1 | 0.0341 (5) | 0.0537 (6) | 0.0386 (5) | 0.0079 (4) | 0.0086 (4) | −0.0209 (4) |
S2 | 0.0271 (4) | 0.0249 (4) | 0.0274 (4) | 0.0032 (3) | 0.0044 (3) | −0.0035 (3) |
S3 | 0.0276 (4) | 0.0223 (4) | 0.0438 (5) | 0.0006 (3) | 0.0195 (4) | 0.0056 (3) |
S4 | 0.0371 (4) | 0.0267 (4) | 0.0340 (4) | 0.0072 (4) | 0.0129 (4) | 0.0088 (4) |
N1 | 0.0214 (11) | 0.0180 (11) | 0.0143 (10) | 0.0037 (9) | 0.0057 (9) | −0.0010 (9) |
N2 | 0.0177 (11) | 0.0142 (11) | 0.0199 (11) | 0.0022 (9) | 0.0099 (9) | 0.0026 (9) |
N3 | 0.0140 (10) | 0.0155 (11) | 0.0145 (10) | −0.0005 (8) | 0.0050 (9) | 0.0005 (8) |
N4 | 0.0230 (13) | 0.0260 (13) | 0.0238 (12) | 0.0024 (10) | 0.0089 (11) | 0.0034 (10) |
N5 | 0.0156 (11) | 0.0196 (11) | 0.0162 (11) | 0.0004 (9) | 0.0065 (9) | 0.0024 (9) |
N6 | 0.0164 (11) | 0.0168 (11) | 0.0178 (11) | 0.0010 (9) | 0.0080 (9) | 0.0005 (9) |
N7 | 0.0162 (11) | 0.0178 (11) | 0.0141 (10) | 0.0018 (9) | 0.0048 (9) | −0.0003 (9) |
N8 | 0.0176 (11) | 0.0370 (14) | 0.0187 (12) | 0.0053 (10) | 0.0076 (10) | −0.0004 (10) |
N9 | 0.0297 (13) | 0.0243 (13) | 0.0326 (14) | −0.0003 (10) | 0.0124 (12) | 0.0007 (11) |
N10 | 0.0261 (12) | 0.0303 (14) | 0.0295 (13) | 0.0002 (11) | 0.0086 (11) | −0.0016 (11) |
N11 | 0.0268 (13) | 0.0267 (13) | 0.0357 (14) | −0.0020 (10) | 0.0168 (11) | 0.0036 (11) |
N12 | 0.0282 (13) | 0.0286 (14) | 0.0322 (14) | 0.0013 (11) | 0.0165 (11) | 0.0028 (11) |
C1 | 0.0129 (12) | 0.0145 (12) | 0.0120 (12) | 0.0015 (10) | 0.0044 (10) | −0.0006 (9) |
C2 | 0.0149 (12) | 0.0135 (12) | 0.0136 (12) | −0.0012 (10) | 0.0059 (10) | −0.0011 (9) |
C3 | 0.0145 (12) | 0.0180 (13) | 0.0182 (13) | 0.0010 (10) | 0.0049 (10) | 0.0021 (10) |
C4 | 0.0165 (13) | 0.0256 (15) | 0.0224 (14) | 0.0019 (11) | 0.0032 (11) | 0.0034 (11) |
C5 | 0.0197 (14) | 0.0243 (14) | 0.0167 (13) | −0.0038 (11) | 0.0020 (11) | 0.0012 (11) |
C6 | 0.0267 (15) | 0.0208 (14) | 0.0162 (13) | −0.0010 (11) | 0.0060 (11) | −0.0038 (11) |
C7 | 0.0155 (12) | 0.0204 (13) | 0.0092 (11) | 0.0011 (10) | 0.0028 (10) | 0.0025 (10) |
C8 | 0.0202 (13) | 0.0191 (13) | 0.0165 (13) | 0.0021 (11) | 0.0079 (11) | −0.0003 (10) |
C9 | 0.0225 (14) | 0.0126 (13) | 0.0203 (13) | −0.0044 (10) | 0.0057 (11) | −0.0004 (10) |
C10 | 0.0184 (13) | 0.0203 (14) | 0.0229 (14) | −0.0044 (11) | 0.0088 (11) | 0.0045 (11) |
C11 | 0.0199 (13) | 0.0203 (14) | 0.0224 (14) | 0.0000 (11) | 0.0111 (11) | 0.0023 (11) |
C12 | 0.0117 (11) | 0.0149 (12) | 0.0157 (11) | −0.0024 (10) | 0.0038 (9) | −0.0000 (10) |
C13 | 0.0175 (13) | 0.0209 (14) | 0.0182 (12) | 0.0006 (10) | 0.0085 (10) | 0.0017 (10) |
C14 | 0.0189 (13) | 0.0237 (14) | 0.0196 (13) | 0.0003 (11) | 0.0096 (11) | 0.0037 (11) |
C15 | 0.0219 (13) | 0.0136 (13) | 0.0232 (14) | 0.0013 (11) | 0.0073 (12) | 0.0039 (10) |
C16 | 0.0178 (13) | 0.0177 (13) | 0.0191 (13) | 0.0022 (10) | 0.0053 (11) | 0.0000 (10) |
C17 | 0.0186 (13) | 0.0123 (12) | 0.0145 (12) | 0.0019 (10) | 0.0073 (10) | 0.0012 (10) |
C18 | 0.0185 (13) | 0.0203 (13) | 0.0164 (13) | −0.0028 (11) | 0.0058 (11) | 0.0025 (10) |
C19 | 0.0411 (18) | 0.0237 (15) | 0.0149 (14) | −0.0058 (13) | 0.0046 (13) | 0.0002 (11) |
C20 | 0.0466 (18) | 0.0293 (16) | 0.0208 (15) | 0.0075 (14) | 0.0194 (14) | 0.0022 (12) |
C21 | 0.0238 (15) | 0.0350 (17) | 0.0284 (15) | 0.0129 (13) | 0.0168 (13) | 0.0082 (13) |
C22 | 0.0172 (13) | 0.0157 (13) | 0.0145 (12) | 0.0021 (10) | 0.0071 (10) | −0.0007 (10) |
C23 | 0.0159 (12) | 0.0145 (12) | 0.0150 (12) | −0.0022 (10) | 0.0057 (10) | 0.0015 (10) |
C24 | 0.0185 (13) | 0.0233 (14) | 0.0207 (13) | 0.0035 (11) | 0.0091 (11) | 0.0017 (11) |
C25 | 0.0153 (13) | 0.0294 (15) | 0.0200 (13) | 0.0043 (11) | 0.0046 (11) | 0.0048 (11) |
C26 | 0.0170 (13) | 0.0260 (15) | 0.0182 (13) | −0.0026 (11) | 0.0032 (11) | 0.0002 (11) |
C27 | 0.0211 (14) | 0.0240 (14) | 0.0163 (13) | −0.0020 (11) | 0.0059 (11) | −0.0040 (11) |
C28 | 0.0120 (11) | 0.0175 (13) | 0.0118 (11) | 0.0019 (10) | 0.0014 (10) | −0.0006 (10) |
C29 | 0.0184 (13) | 0.0183 (13) | 0.0184 (13) | 0.0020 (11) | 0.0035 (11) | −0.0013 (10) |
C30 | 0.0214 (13) | 0.0164 (14) | 0.0225 (14) | −0.0013 (10) | 0.0055 (11) | −0.0024 (10) |
C31 | 0.0164 (13) | 0.0245 (15) | 0.0199 (14) | −0.0033 (11) | 0.0037 (11) | 0.0014 (11) |
C32 | 0.0168 (12) | 0.0218 (14) | 0.0205 (13) | 0.0014 (11) | 0.0071 (11) | 0.0010 (11) |
C33 | 0.0125 (11) | 0.0173 (13) | 0.0137 (11) | 0.0003 (10) | 0.0026 (9) | −0.0014 (10) |
C34 | 0.0201 (13) | 0.0209 (14) | 0.0173 (13) | 0.0016 (10) | 0.0092 (11) | −0.0004 (10) |
C35 | 0.0266 (15) | 0.0237 (14) | 0.0137 (13) | −0.0033 (12) | 0.0106 (12) | 0.0032 (11) |
C36 | 0.0243 (14) | 0.0190 (14) | 0.0185 (13) | 0.0012 (11) | 0.0050 (11) | 0.0034 (11) |
C37 | 0.0243 (14) | 0.0193 (14) | 0.0193 (14) | 0.0054 (11) | 0.0105 (12) | 0.0012 (10) |
C38 | 0.0189 (13) | 0.0171 (13) | 0.0137 (12) | 0.0027 (11) | 0.0063 (11) | −0.0006 (10) |
C39 | 0.0188 (13) | 0.0193 (14) | 0.0190 (13) | 0.0017 (11) | 0.0044 (11) | 0.0005 (10) |
C40 | 0.0345 (16) | 0.0198 (14) | 0.0162 (13) | 0.0061 (12) | 0.0040 (12) | −0.0023 (11) |
C41 | 0.0351 (17) | 0.0390 (18) | 0.0204 (15) | 0.0206 (14) | 0.0127 (13) | 0.0004 (13) |
C42 | 0.0238 (15) | 0.053 (2) | 0.0246 (16) | 0.0135 (14) | 0.0127 (13) | 0.0048 (14) |
C43 | 0.0203 (14) | 0.0198 (14) | 0.0320 (16) | −0.0010 (11) | 0.0076 (12) | 0.0006 (12) |
C44 | 0.0248 (14) | 0.0177 (14) | 0.0315 (15) | −0.0006 (11) | 0.0160 (12) | −0.0013 (11) |
C45 | 0.0306 (16) | 0.0167 (13) | 0.0279 (15) | 0.0071 (12) | 0.0105 (13) | 0.0020 (11) |
C46 | 0.0172 (13) | 0.0289 (16) | 0.0175 (13) | −0.0014 (11) | 0.0070 (11) | 0.0000 (11) |
C47 | 0.046 (2) | 0.080 (3) | 0.0289 (17) | −0.009 (3) | 0.0069 (15) | −0.003 (2) |
Geometric parameters (Å, º) top
Co1—N1 | 2.169 (3) | C18—C19 | 1.382 (5) |
Co1—N2 | 1.999 (2) | C19—C20 | 1.358 (5) |
Co1—N3 | 1.923 (3) | C20—C21 | 1.387 (4) |
Co1—N5 | 2.166 (2) | C22—C23 | 1.539 (3) |
Co1—N6 | 1.996 (2) | C22—C28 | 1.557 (4) |
Co1—N7 | 1.923 (3) | C22—C33 | 1.562 (4) |
Co2—N9 | 1.964 (3) | C22—C38 | 1.533 (4) |
Co2—N10 | 1.945 (2) | C23—C24 | 1.390 (4) |
Co2—N11 | 1.945 (3) | C24—C25 | 1.384 (4) |
Co2—N12 | 1.955 (3) | C25—C26 | 1.383 (5) |
S1—C43 | 1.632 (4) | C26—C27 | 1.377 (4) |
S2—C44 | 1.623 (3) | C28—C29 | 1.388 (4) |
S3—C45 | 1.615 (4) | C29—C30 | 1.386 (4) |
S4—C46 | 1.621 (3) | C30—C31 | 1.378 (4) |
O1—O3 | 1.14 (3) | C31—C32 | 1.375 (4) |
O1—C47 | 1.444 (5) | C33—C34 | 1.391 (4) |
O2—C47 | 1.350 (16) | C34—C35 | 1.387 (4) |
O3—C47 | 1.33 (3) | C35—C36 | 1.367 (5) |
N1—C2 | 1.336 (4) | C36—C37 | 1.381 (5) |
N1—C6 | 1.351 (3) | C38—C39 | 1.394 (4) |
N2—C7 | 1.344 (4) | C39—C40 | 1.371 (5) |
N2—C11 | 1.354 (4) | C40—C41 | 1.383 (5) |
N3—C12 | 1.345 (4) | C41—C42 | 1.371 (4) |
N3—C16 | 1.351 (4) | C3—H1 | 0.950 |
N4—C17 | 1.349 (4) | C4—H2 | 0.950 |
N4—C21 | 1.360 (5) | C5—H3 | 0.950 |
N5—C23 | 1.341 (4) | C6—H4 | 0.950 |
N5—C27 | 1.340 (3) | C8—H5 | 0.950 |
N6—C28 | 1.339 (4) | C9—H6 | 0.950 |
N6—C32 | 1.358 (4) | C10—H7 | 0.950 |
N7—C33 | 1.342 (4) | C11—H8 | 0.950 |
N7—C37 | 1.343 (4) | C13—H9 | 0.950 |
N8—C38 | 1.341 (4) | C14—H10 | 0.950 |
N8—C42 | 1.339 (5) | C15—H11 | 0.950 |
N9—C43 | 1.146 (5) | C16—H12 | 0.950 |
N10—C44 | 1.166 (3) | C18—H13 | 0.950 |
N11—C45 | 1.162 (4) | C19—H14 | 0.950 |
N12—C46 | 1.163 (4) | C20—H15 | 0.950 |
C1—C2 | 1.548 (3) | C21—H16 | 0.950 |
C1—C7 | 1.551 (4) | C24—H17 | 0.950 |
C1—C12 | 1.557 (4) | C25—H18 | 0.950 |
C1—C17 | 1.539 (4) | C26—H19 | 0.950 |
C2—C3 | 1.397 (4) | C27—H20 | 0.950 |
C3—C4 | 1.382 (4) | C29—H21 | 0.950 |
C4—C5 | 1.380 (5) | C30—H22 | 0.950 |
C5—C6 | 1.380 (4) | C31—H23 | 0.950 |
C7—C8 | 1.385 (4) | C32—H24 | 0.950 |
C8—C9 | 1.376 (4) | C34—H25 | 0.950 |
C9—C10 | 1.388 (5) | C35—H26 | 0.950 |
C10—C11 | 1.377 (4) | C36—H27 | 0.950 |
C12—C13 | 1.397 (4) | C37—H28 | 0.950 |
C13—C14 | 1.383 (4) | C39—H29 | 0.950 |
C14—C15 | 1.381 (5) | C40—H30 | 0.950 |
C15—C16 | 1.376 (4) | C41—H31 | 0.950 |
C17—C18 | 1.375 (4) | C42—H32 | 0.950 |
| | | |
Co1···C1 | 3.091 (3) | H27···H28 | 2.3218 |
Co1···C22 | 3.087 (3) | H29···H30 | 2.3292 |
N1···C4 | 2.763 (4) | H30···H31 | 2.3560 |
N1···C7 | 2.930 (3) | H31···H32 | 2.3059 |
N1···C12 | 2.878 (3) | Co2···H2iv | 3.4945 |
N1···C32 | 3.140 (4) | Co2···H31vii | 3.0294 |
N1···C37 | 3.197 (4) | S1···H13i | 3.0767 |
N2···C2 | 3.004 (4) | S1···H15xiii | 3.0240 |
N2···C9 | 2.763 (4) | S1···H16xiii | 3.2595 |
N2···C12 | 2.916 (4) | S1···H22xii | 3.0523 |
N2···C27 | 3.238 (4) | S1···H23xii | 3.3128 |
N2···C37 | 3.070 (4) | S1···H26 | 3.2479 |
N3···C2 | 3.086 (3) | S2···H1iv | 3.1080 |
N3···C7 | 3.011 (4) | S2···H5iv | 2.9307 |
N3···C14 | 2.763 (4) | S2···H7 | 3.2842 |
N3···C27 | 3.193 (4) | S2···H12ii | 2.9513 |
N3···C32 | 3.051 (3) | S2···H21ii | 3.3827 |
N4···C2 | 2.926 (4) | S3···H11xiv | 2.9582 |
N4···C3 | 2.875 (4) | S3···H28 | 2.8068 |
N4···C12 | 3.211 (4) | S3···H30xii | 2.9702 |
N4···C13 | 3.157 (4) | S4···H4xii | 2.9633 |
N4···C19 | 2.752 (4) | S4···H9xiv | 3.2081 |
N5···C11 | 3.159 (4) | S4···H10xiv | 3.4464 |
N5···C16 | 3.146 (4) | S4···H29xii | 3.4004 |
N5···C25 | 2.757 (4) | O1···H13 | 2.5745 |
N5···C28 | 2.933 (3) | O1···H16iv | 2.7439 |
N5···C33 | 2.849 (3) | O1···H20 | 2.4807 |
N6···C6 | 3.299 (4) | O2···H3vi | 2.4450 |
N6···C16 | 3.025 (4) | O2···H4vi | 3.3876 |
N6···C23 | 3.033 (4) | O2···H25iii | 2.5093 |
N6···C30 | 2.762 (4) | O2···H26iii | 2.9937 |
N6···C33 | 2.908 (4) | O2···H32iii | 3.4697 |
N7···C6 | 3.228 (4) | O3···H16iv | 2.3635 |
N7···C11 | 3.051 (3) | O3···H19 | 3.1596 |
N7···C23 | 3.098 (3) | O3···H20 | 2.3123 |
N7···C28 | 3.003 (4) | N4···H7ix | 3.3888 |
N7···C35 | 2.762 (4) | N4···H8ix | 3.3831 |
N8···C23 | 2.908 (4) | N4···H20ix | 3.5510 |
N8···C24 | 2.848 (4) | N8···H23iv | 3.1468 |
N8···C33 | 3.231 (4) | N8···H24iv | 3.2677 |
N8···C34 | 3.164 (4) | N9···H2iv | 3.0143 |
N8···C40 | 2.773 (4) | N9···H14i | 3.5768 |
C2···C5 | 2.739 (4) | N9···H22xii | 3.4229 |
C2···C8 | 3.313 (4) | N9···H26 | 3.2955 |
C3···C6 | 2.722 (4) | N9···H27 | 3.1390 |
C3···C7 | 3.354 (4) | N9···H31vii | 2.9846 |
C3···C17 | 3.001 (4) | N9···H32vii | 3.5847 |
C6···C32 | 3.342 (4) | N10···H1iv | 3.3897 |
C6···C37 | 3.179 (5) | N10···H2iv | 3.1826 |
C7···C10 | 2.749 (4) | N10···H7 | 2.9896 |
C7···C18 | 2.915 (4) | N10···H18ii | 3.4258 |
C8···C11 | 2.707 (4) | N10···H31vii | 3.2347 |
C8···C17 | 2.921 (4) | N11···H7 | 3.5896 |
C8···C18 | 2.900 (5) | N11···H10xiv | 3.2414 |
C11···C27 | 3.314 (4) | N11···H11xiv | 3.2891 |
C11···C37 | 3.066 (4) | N11···H27 | 2.8889 |
C12···C15 | 2.766 (4) | N11···H28 | 3.4706 |
C12···C18 | 3.164 (4) | N11···H30xii | 2.9110 |
C13···C16 | 2.702 (4) | N12···H10xiv | 2.8686 |
C13···C17 | 2.726 (4) | N12···H19ii | 3.0149 |
C13···C18 | 3.197 (4) | N12···H29xii | 3.0394 |
C16···C27 | 3.184 (4) | N12···H31vii | 2.8535 |
C16···C32 | 3.059 (4) | N12···H32vii | 2.9685 |
C17···C20 | 2.736 (5) | C3···H7ix | 3.3847 |
C18···C21 | 2.721 (5) | C3···H8ix | 3.1406 |
C23···C26 | 2.743 (4) | C4···H8ix | 3.2538 |
C23···C29 | 3.345 (4) | C5···H25ix | 3.2571 |
C23···C34 | 3.558 (4) | C5···H26ix | 3.5358 |
C24···C27 | 2.713 (4) | C8···H22xiv | 3.5854 |
C24···C28 | 3.410 (4) | C9···H23xiv | 3.4830 |
C24···C38 | 3.041 (4) | C10···H1iv | 3.3019 |
C28···C31 | 2.737 (4) | C10···H16iv | 3.0766 |
C28···C39 | 2.943 (4) | C11···H1iv | 3.4519 |
C29···C32 | 2.719 (4) | C11···H16iv | 3.2416 |
C29···C38 | 2.893 (4) | C13···H18ix | 3.4035 |
C29···C39 | 2.919 (5) | C13···H19ix | 2.9967 |
C33···C36 | 2.747 (4) | C14···H18ix | 3.0639 |
C33···C39 | 3.171 (4) | C14···H19ix | 3.1690 |
C34···C37 | 2.701 (5) | C14···H30iii | 2.9791 |
C34···C38 | 2.711 (4) | C15···H18ix | 3.2480 |
C34···C39 | 3.194 (4) | C15···H30iii | 3.0277 |
C38···C41 | 2.735 (5) | C18···H22xiv | 3.0549 |
C39···C42 | 2.688 (5) | C18···H26iii | 3.5166 |
S1···O1i | 3.283 (3) | C19···H21xiv | 3.4870 |
S1···O3i | 3.56 (3) | C19···H22xiv | 2.8533 |
S2···C24ii | 3.550 (3) | C19···H26iii | 3.2047 |
S2···C29ii | 3.343 (3) | C19···H27iii | 3.2433 |
S2···C30ii | 3.540 (3) | C21···H7ix | 3.4058 |
S3···C3 | 3.426 (3) | C21···H20ix | 3.5940 |
S3···C4 | 3.384 (3) | C24···H23iv | 3.3883 |
S4···O2ii | 3.17 (2) | C24···H24iv | 3.1063 |
S4···O3ii | 3.48 (2) | C25···H24iv | 3.2782 |
O1···S1iii | 3.283 (3) | C26···H9iv | 3.2911 |
O1···N2 | 3.304 (4) | C30···H5xv | 3.3489 |
O1···N3 | 3.480 (4) | C30···H14xv | 3.3230 |
O1···C7 | 3.201 (4) | C30···H32ix | 3.4865 |
O1···C12 | 3.229 (4) | C31···H6xv | 3.2473 |
O1···C13 | 3.526 (4) | C31···H17ix | 3.2599 |
O1···C18 | 3.358 (5) | C31···H32ix | 2.8544 |
O1···C21iv | 3.590 (5) | C32···H17ix | 3.3900 |
O1···C27 | 3.418 (5) | C32···H32ix | 3.0956 |
O2···S4v | 3.17 (2) | C34···H2iv | 3.5588 |
O2···C5vi | 3.286 (18) | C34···H3iv | 3.0008 |
O2···C34iii | 3.25 (3) | C35···H2iv | 3.1687 |
O2···C35iii | 3.48 (3) | C35···H3iv | 3.0382 |
O2···C41iii | 3.56 (3) | C35···H14i | 3.1011 |
O2···C42iii | 3.37 (3) | C36···H2iv | 3.3482 |
O2···C46v | 3.49 (3) | C36···H14i | 3.0210 |
O3···S1iii | 3.56 (3) | C39···H10i | 3.4058 |
O3···S4v | 3.48 (2) | C40···H10i | 3.0376 |
O3···C21iv | 3.00 (3) | C40···H11i | 3.3616 |
O3···C26 | 3.55 (3) | C42···H23iv | 3.1559 |
O3···C27 | 3.15 (3) | C43···H2iv | 3.4102 |
N2···O1 | 3.304 (4) | C43···H14i | 3.3521 |
N3···O1 | 3.480 (4) | C43···H22xii | 2.9908 |
N8···C31iv | 3.582 (4) | C43···H26 | 2.9811 |
N9···C41vii | 3.575 (4) | C43···H27 | 3.5527 |
N11···C36 | 3.516 (4) | C43···H31vii | 3.3429 |
N12···C41vii | 3.496 (5) | C44···H1iv | 2.9742 |
N12···C42vii | 3.577 (5) | C44···H2iv | 3.5865 |
C3···S3 | 3.426 (3) | C44···H7 | 2.8061 |
C4···S3 | 3.384 (3) | C44···H11ii | 3.5796 |
C5···O2viii | 3.286 (18) | C44···H12ii | 3.3826 |
C5···C34ix | 3.409 (4) | C44···H18ii | 3.4128 |
C5···C35ix | 3.572 (4) | C45···H6 | 3.5878 |
C7···O1 | 3.201 (4) | C45···H10xiv | 3.5405 |
C9···C45 | 3.499 (4) | C45···H11xiv | 2.8421 |
C12···O1 | 3.229 (4) | C45···H27 | 2.9043 |
C13···O1 | 3.526 (4) | C45···H28 | 2.8971 |
C13···C26ix | 3.441 (4) | C45···H30xii | 2.6080 |
C14···C40iii | 3.551 (4) | C46···H9xiv | 3.4908 |
C18···O1 | 3.358 (5) | C46···H10xiv | 2.8188 |
C21···O1ix | 3.590 (5) | C46···H19ii | 3.0011 |
C21···O3ix | 3.00 (3) | C46···H29xii | 2.8950 |
C24···S2v | 3.550 (3) | C46···H31vii | 3.4367 |
C25···C44v | 3.402 (5) | C46···H32vii | 2.9911 |
C26···O3 | 3.55 (3) | C47···H13 | 3.5427 |
C26···C13iv | 3.441 (4) | C47···H20 | 3.0379 |
C27···O1 | 3.418 (5) | C47···H25iii | 3.1664 |
C27···O3 | 3.15 (3) | C47···H26iii | 3.3628 |
C29···S2v | 3.343 (3) | H1···S2ix | 3.1080 |
C30···S2v | 3.540 (3) | H1···N10ix | 3.3897 |
C30···C43x | 3.556 (4) | H1···C10ix | 3.3019 |
C31···N8ix | 3.582 (4) | H1···C11ix | 3.4519 |
C31···C42ix | 3.438 (4) | H1···C44ix | 2.9742 |
C34···O2i | 3.25 (3) | H1···H7ix | 2.6120 |
C34···C5iv | 3.409 (4) | H1···H8ix | 2.8949 |
C35···O2i | 3.48 (3) | H2···Co2ix | 3.4945 |
C35···C5iv | 3.572 (4) | H2···N9ix | 3.0143 |
C36···N11 | 3.516 (4) | H2···N10ix | 3.1826 |
C36···C45 | 3.485 (4) | H2···C34ix | 3.5588 |
C37···C45 | 3.497 (4) | H2···C35ix | 3.1687 |
C40···C14i | 3.551 (4) | H2···C36ix | 3.3482 |
C40···C45x | 3.456 (4) | H2···C43ix | 3.4102 |
C41···O2i | 3.56 (3) | H2···C44ix | 3.5865 |
C41···N9xi | 3.575 (4) | H2···H7ix | 3.3532 |
C41···N12xi | 3.496 (5) | H2···H8ix | 3.0853 |
C42···O2i | 3.37 (3) | H2···H26ix | 3.3092 |
C42···N12xi | 3.577 (5) | H3···O2viii | 2.4450 |
C42···C31iv | 3.438 (4) | H3···C34ix | 3.0008 |
C43···C30xii | 3.556 (4) | H3···C35ix | 3.0382 |
C44···C25ii | 3.402 (5) | H3···H25ix | 2.7546 |
C45···C9 | 3.499 (4) | H3···H26ix | 2.8206 |
C45···C36 | 3.485 (4) | H4···S4x | 2.9633 |
C45···C37 | 3.497 (4) | H4···O2viii | 3.3876 |
C45···C40xii | 3.456 (4) | H4···H32ix | 3.2220 |
C46···O2ii | 3.49 (3) | H5···S2ix | 2.9307 |
Co1···H4 | 3.1025 | H5···C30xiv | 3.3489 |
Co1···H8 | 2.9625 | H5···H22xiv | 2.9370 |
Co1···H12 | 2.8813 | H6···C31xiv | 3.2473 |
Co1···H20 | 3.0737 | H6···C45 | 3.5878 |
Co1···H24 | 2.9659 | H6···H17ii | 3.5554 |
Co1···H28 | 2.8961 | H6···H18ii | 3.0379 |
N1···H1 | 3.2383 | H6···H23xiv | 2.7512 |
N1···H3 | 3.2480 | H7···S2 | 3.2842 |
N1···H24 | 2.6251 | H7···N4iv | 3.3888 |
N1···H28 | 2.7338 | H7···N10 | 2.9896 |
N2···H5 | 3.2238 | H7···N11 | 3.5896 |
N2···H7 | 3.2535 | H7···C3iv | 3.3847 |
N2···H20 | 2.7752 | H7···C21iv | 3.4058 |
N2···H28 | 2.7474 | H7···C44 | 2.8061 |
N3···H9 | 3.2254 | H7···H1iv | 2.6120 |
N3···H11 | 3.2509 | H7···H2iv | 3.3532 |
N3···H20 | 2.9064 | H7···H16iv | 3.1129 |
N3···H24 | 2.8066 | H8···N4iv | 3.3831 |
N4···H1 | 2.3702 | H8···C3iv | 3.1406 |
N4···H9 | 2.5484 | H8···C4iv | 3.2538 |
N4···H13 | 3.2425 | H8···H1iv | 2.8949 |
N4···H15 | 3.2664 | H8···H2iv | 3.0853 |
N5···H8 | 2.6624 | H8···H16iv | 3.4072 |
N5···H12 | 2.7027 | H9···S4xv | 3.2081 |
N5···H17 | 3.2285 | H9···C26ix | 3.2911 |
N5···H19 | 3.2372 | H9···C46xv | 3.4908 |
N6···H4 | 2.8561 | H9···H19ix | 2.7168 |
N6···H12 | 2.6726 | H10···S4xv | 3.4464 |
N6···H21 | 3.2278 | H10···N11xv | 3.2414 |
N6···H23 | 3.2448 | H10···N12xv | 2.8686 |
N7···H4 | 2.9398 | H10···C39iii | 3.4058 |
N7···H8 | 2.7734 | H10···C40iii | 3.0376 |
N7···H25 | 3.2237 | H10···C45xv | 3.5405 |
N7···H27 | 3.2427 | H10···C46xv | 2.8188 |
N8···H17 | 2.3257 | H10···H18ix | 3.2565 |
N8···H21 | 3.5351 | H10···H19ix | 3.0334 |
N8···H25 | 2.5302 | H10···H29iii | 3.1637 |
N8···H29 | 3.2363 | H10···H30iii | 2.4658 |
N8···H31 | 3.2463 | H11···S3xv | 2.9582 |
C1···H1 | 2.7737 | H11···N11xv | 3.2891 |
C1···H5 | 2.7318 | H11···C40iii | 3.3616 |
C1···H9 | 2.7315 | H11···C44v | 3.5796 |
C1···H13 | 2.6547 | H11···C45xv | 2.8421 |
C2···H2 | 3.2542 | H11···H18ix | 3.5495 |
C2···H4 | 3.1661 | H11···H30iii | 2.5731 |
C2···H5 | 3.4453 | H11···H31iii | 3.5518 |
C2···H24 | 3.5112 | H12···S2v | 2.9513 |
C2···H28 | 3.3371 | H12···C44v | 3.3826 |
C3···H3 | 3.2524 | H13···S1iii | 3.0767 |
C4···H4 | 3.2248 | H13···O1 | 2.5745 |
C5···H1 | 3.2511 | H13···C47 | 3.5427 |
C5···H28 | 3.4571 | H13···H22xiv | 2.9279 |
C6···H2 | 3.2332 | H13···H26iii | 3.2528 |
C6···H24 | 2.9183 | H14···N9iii | 3.5768 |
C6···H28 | 2.8107 | H14···C30xiv | 3.3230 |
C7···H1 | 3.5500 | H14···C35iii | 3.1011 |
C7···H6 | 3.2507 | H14···C36iii | 3.0210 |
C7···H8 | 3.1727 | H14···C43iii | 3.3521 |
C7···H13 | 2.6061 | H14···H21xiv | 3.2578 |
C7···H28 | 3.2964 | H14···H22xiv | 2.5116 |
C8···H7 | 3.2517 | H14···H26iii | 2.6600 |
C8···H13 | 2.5365 | H14···H27iii | 2.4833 |
C9···H8 | 3.2235 | H15···S1xvi | 3.0240 |
C9···H13 | 3.5148 | H15···H21xiv | 3.5234 |
C10···H5 | 3.2480 | H15···H27iii | 3.4133 |
C10···H28 | 3.5703 | H16···S1xvi | 3.2595 |
C11···H6 | 3.2318 | H16···O1ix | 2.7439 |
C11···H20 | 2.9469 | H16···O3ix | 2.3635 |
C11···H28 | 2.9282 | H16···C10ix | 3.0766 |
C12···H10 | 3.2715 | H16···C11ix | 3.2416 |
C12···H12 | 3.1777 | H16···H7ix | 3.1129 |
C12···H13 | 3.2008 | H16···H8ix | 3.4072 |
C12···H24 | 3.4243 | H16···H20ix | 3.0753 |
C13···H11 | 3.2519 | H17···C31iv | 3.2599 |
C13···H13 | 3.4011 | H17···C32iv | 3.3900 |
C14···H12 | 3.2167 | H17···H6v | 3.5555 |
C15···H9 | 3.2441 | H17···H23iv | 2.5683 |
C16···H10 | 3.2276 | H17···H24iv | 2.8200 |
C16···H20 | 3.1036 | H18···N10v | 3.4258 |
C16···H24 | 3.0377 | H18···C13iv | 3.4035 |
C17···H1 | 2.6738 | H18···C14iv | 3.0639 |
C17···H5 | 2.5902 | H18···C15iv | 3.2480 |
C17···H9 | 2.3278 | H18···C44v | 3.4128 |
C17···H14 | 3.2210 | H18···H6v | 3.0379 |
C17···H16 | 3.1736 | H18···H10iv | 3.2565 |
C18···H5 | 2.5015 | H18···H11iv | 3.5495 |
C18···H9 | 2.7186 | H18···H23iv | 3.5185 |
C18···H15 | 3.2532 | H18···H24iv | 3.1224 |
C19···H5 | 3.4506 | H19···O3 | 3.1596 |
C19···H9 | 3.2950 | H19···N12v | 3.0149 |
C19···H16 | 3.2023 | H19···C13iv | 2.9967 |
C20···H9 | 3.4972 | H19···C14iv | 3.1690 |
C20···H13 | 3.2483 | H19···C46v | 3.0011 |
C21···H1 | 3.3587 | H19···H9iv | 2.7168 |
C21···H9 | 3.1288 | H19···H10iv | 3.0334 |
C21···H14 | 3.2105 | H20···O1 | 2.4807 |
C22···H17 | 2.7858 | H20···O3 | 2.3123 |
C22···H21 | 2.7362 | H20···N4iv | 3.5510 |
C22···H25 | 2.7125 | H20···C21iv | 3.5940 |
C22···H29 | 2.6954 | H20···C47 | 3.0379 |
C23···H8 | 3.5426 | H20···H16iv | 3.0753 |
C23···H12 | 3.2551 | H21···S2v | 3.3827 |
C23···H18 | 3.2556 | H21···C19xv | 3.4870 |
C23···H20 | 3.1663 | H21···H14xv | 3.2578 |
C23···H21 | 3.4778 | H21···H15xv | 3.5234 |
C24···H19 | 3.2537 | H22···S1x | 3.0523 |
C25···H20 | 3.2236 | H22···N9x | 3.4229 |
C26···H12 | 3.5506 | H22···C8xv | 3.5854 |
C26···H17 | 3.2502 | H22···C18xv | 3.0549 |
C27···H8 | 2.9243 | H22···C19xv | 2.8533 |
C27···H12 | 2.8815 | H22···C43x | 2.9908 |
C27···H18 | 3.2327 | H22···H5xv | 2.9370 |
C28···H12 | 3.1526 | H22···H13xv | 2.9279 |
C28···H22 | 3.2557 | H22···H14xv | 2.5116 |
C28···H24 | 3.1765 | H23···S1x | 3.3128 |
C28···H29 | 2.6456 | H23···N8ix | 3.1468 |
C29···H23 | 3.2472 | H23···C9xv | 3.4830 |
C29···H29 | 2.5721 | H23···C24ix | 3.3883 |
C30···H24 | 3.2247 | H23···C42ix | 3.1559 |
C30···H29 | 3.5389 | H23···H6xv | 2.7512 |
C31···H12 | 3.5185 | H23···H17ix | 2.5683 |
C31···H21 | 3.2460 | H23···H18ix | 3.5185 |
C32···H4 | 2.9833 | H23···H32ix | 2.8167 |
C32···H12 | 2.8986 | H24···N8ix | 3.2677 |
C32···H22 | 3.2321 | H24···C24ix | 3.1063 |
C33···H8 | 3.3689 | H24···C25ix | 3.2782 |
C33···H26 | 3.2664 | H24···H17ix | 2.8200 |
C33···H28 | 3.1687 | H24···H18ix | 3.1224 |
C33···H29 | 3.2082 | H24···H32ix | 3.2542 |
C34···H27 | 3.2409 | H25···O2i | 2.5093 |
C34···H29 | 3.4095 | H25···C5iv | 3.2571 |
C35···H28 | 3.2149 | H25···C47i | 3.1664 |
C36···H25 | 3.2336 | H25···H3iv | 2.7546 |
C37···H4 | 3.0689 | H26···S1 | 3.2479 |
C37···H8 | 2.9934 | H26···O2i | 2.9937 |
C37···H26 | 3.2280 | H26···N9 | 3.2955 |
C38···H17 | 2.7263 | H26···C5iv | 3.5358 |
C38···H21 | 2.5662 | H26···C18i | 3.5166 |
C38···H25 | 2.3159 | H26···C19i | 3.2047 |
C38···H30 | 3.2526 | H26···C43 | 2.9811 |
C38···H32 | 3.1437 | H26···C47i | 3.3628 |
C39···H21 | 2.5305 | H26···H2iv | 3.3092 |
C39···H25 | 2.7474 | H26···H3iv | 2.8206 |
C39···H31 | 3.2417 | H26···H13i | 3.2528 |
C40···H21 | 3.4799 | H26···H14i | 2.6600 |
C40···H25 | 3.3154 | H27···N9 | 3.1390 |
C40···H32 | 3.2088 | H27···N11 | 2.8889 |
C41···H25 | 3.4688 | H27···C19i | 3.2433 |
C41···H29 | 3.2373 | H27···C43 | 3.5527 |
C42···H17 | 3.3432 | H27···C45 | 2.9043 |
C42···H25 | 3.0698 | H27···H14i | 2.4833 |
C42···H30 | 3.2229 | H27···H15i | 3.4133 |
H1···H2 | 2.3421 | H28···S3 | 2.8068 |
H1···H5 | 3.3354 | H28···N11 | 3.4706 |
H2···H3 | 2.3429 | H28···C45 | 2.8971 |
H3···H4 | 2.3237 | H29···S4x | 3.4004 |
H4···H24 | 2.8079 | H29···N12x | 3.0394 |
H4···H28 | 2.9855 | H29···C46x | 2.8950 |
H5···H6 | 2.3314 | H29···H10i | 3.1637 |
H5···H13 | 2.3731 | H30···S3x | 2.9702 |
H6···H7 | 2.3591 | H30···N11x | 2.9110 |
H7···H8 | 2.3221 | H30···C14i | 2.9791 |
H8···H20 | 2.8150 | H30···C15i | 3.0277 |
H8···H28 | 3.1518 | H30···C45x | 2.6080 |
H9···H10 | 2.3350 | H30···H10i | 2.4658 |
H9···H13 | 3.1376 | H30···H11i | 2.5731 |
H10···H11 | 2.3511 | H31···Co2xi | 3.0294 |
H11···H12 | 2.3174 | H31···N9xi | 2.9846 |
H12···H20 | 3.0885 | H31···N10xi | 3.2347 |
H12···H24 | 3.1716 | H31···N12xi | 2.8535 |
H13···H14 | 2.3367 | H31···C43xi | 3.3429 |
H14···H15 | 2.3155 | H31···C46xi | 3.4367 |
H15···H16 | 2.3350 | H31···H11i | 3.5518 |
H17···H18 | 2.3429 | H32···O2i | 3.4697 |
H17···H21 | 3.4522 | H32···N9xi | 3.5847 |
H18···H19 | 2.3505 | H32···N12xi | 2.9685 |
H19···H20 | 2.3203 | H32···C30iv | 3.4865 |
H21···H22 | 2.3470 | H32···C31iv | 2.8544 |
H21···H29 | 2.4210 | H32···C32iv | 3.0956 |
H22···H23 | 2.3439 | H32···C46xi | 2.9911 |
H23···H24 | 2.3195 | H32···H4iv | 3.2220 |
H25···H26 | 2.3440 | H32···H23iv | 2.8167 |
H25···H29 | 3.1889 | H32···H24iv | 3.2542 |
H26···H27 | 2.3348 | | |
| | | |
N1—Co1—N2 | 88.07 (8) | N5—C27—C26 | 122.8 (3) |
N1—Co1—N3 | 85.76 (9) | N6—C28—C22 | 116.7 (2) |
N1—Co1—N5 | 178.82 (9) | N6—C28—C29 | 121.2 (3) |
N1—Co1—N6 | 91.77 (8) | C22—C28—C29 | 121.8 (3) |
N1—Co1—N7 | 95.06 (9) | C28—C29—C30 | 119.3 (3) |
N2—Co1—N3 | 87.37 (9) | C29—C30—C31 | 119.2 (3) |
N2—Co1—N5 | 91.20 (8) | C30—C31—C32 | 118.8 (3) |
N2—Co1—N6 | 179.85 (9) | N6—C32—C31 | 122.1 (3) |
N2—Co1—N7 | 93.36 (9) | N7—C33—C22 | 119.1 (3) |
N3—Co1—N5 | 93.28 (9) | N7—C33—C34 | 120.3 (3) |
N3—Co1—N6 | 92.63 (9) | C22—C33—C34 | 120.6 (3) |
N3—Co1—N7 | 178.92 (9) | C33—C34—C35 | 120.0 (3) |
N5—Co1—N6 | 88.96 (8) | C34—C35—C36 | 119.1 (3) |
N5—Co1—N7 | 85.91 (9) | C35—C36—C37 | 118.5 (3) |
N6—Co1—N7 | 86.65 (9) | N7—C37—C36 | 122.8 (3) |
N9—Co2—N10 | 111.04 (11) | N8—C38—C22 | 117.6 (2) |
N9—Co2—N11 | 110.63 (11) | N8—C38—C39 | 121.5 (3) |
N9—Co2—N12 | 107.81 (11) | C22—C38—C39 | 120.3 (3) |
N10—Co2—N11 | 109.15 (11) | C38—C39—C40 | 119.6 (3) |
N10—Co2—N12 | 111.24 (10) | C39—C40—C41 | 119.2 (3) |
N11—Co2—N12 | 106.88 (11) | C40—C41—C42 | 117.6 (3) |
O3—O1—C47 | 60.6 (13) | N8—C42—C41 | 124.5 (3) |
O1—O3—C47 | 71.1 (14) | S1—C43—N9 | 178.6 (3) |
Co1—N1—C2 | 118.89 (14) | S2—C44—N10 | 179.1 (3) |
Co1—N1—C6 | 119.8 (2) | S3—C45—N11 | 178.9 (3) |
C2—N1—C6 | 118.8 (3) | S4—C46—N12 | 178.7 (3) |
Co1—N2—C7 | 120.28 (17) | O1—C47—O2 | 122.7 (11) |
Co1—N2—C11 | 119.75 (19) | O1—C47—O3 | 48.3 (9) |
C7—N2—C11 | 118.6 (3) | O2—C47—O3 | 96.8 (13) |
Co1—N3—C12 | 120.76 (17) | C2—C3—H1 | 120.648 |
Co1—N3—C16 | 119.70 (19) | C4—C3—H1 | 120.639 |
C12—N3—C16 | 119.4 (3) | C3—C4—H2 | 120.093 |
C17—N4—C21 | 117.6 (3) | C5—C4—H2 | 120.088 |
Co1—N5—C23 | 119.30 (14) | C4—C5—H3 | 120.835 |
Co1—N5—C27 | 119.56 (19) | C6—C5—H3 | 120.840 |
C23—N5—C27 | 119.4 (2) | N1—C6—H4 | 118.707 |
Co1—N6—C28 | 120.00 (17) | C5—C6—H4 | 118.717 |
Co1—N6—C32 | 119.59 (19) | C7—C8—H5 | 120.059 |
C28—N6—C32 | 118.9 (2) | C9—C8—H5 | 120.060 |
Co1—N7—C33 | 120.10 (17) | C8—C9—H6 | 120.288 |
Co1—N7—C37 | 120.5 (2) | C10—C9—H6 | 120.272 |
C33—N7—C37 | 119.2 (3) | C9—C10—H7 | 121.141 |
C38—N8—C42 | 117.5 (3) | C11—C10—H7 | 121.113 |
Co2—N9—C43 | 169.4 (3) | N2—C11—H8 | 118.509 |
Co2—N10—C44 | 171.0 (3) | C10—C11—H8 | 118.521 |
Co2—N11—C45 | 174.2 (3) | C12—C13—H9 | 119.818 |
Co2—N12—C46 | 174.0 (3) | C14—C13—H9 | 119.815 |
C2—C1—C7 | 102.5 (2) | C13—C14—H10 | 120.331 |
C2—C1—C12 | 110.85 (18) | C15—C14—H10 | 120.338 |
C2—C1—C17 | 114.5 (2) | C14—C15—H11 | 121.052 |
C7—C1—C12 | 112.1 (2) | C16—C15—H11 | 121.040 |
C7—C1—C17 | 111.4 (2) | N3—C16—H12 | 118.388 |
C12—C1—C17 | 105.6 (2) | C15—C16—H12 | 118.404 |
N1—C2—C1 | 114.6 (2) | C17—C18—H13 | 121.038 |
N1—C2—C3 | 121.6 (2) | C19—C18—H13 | 121.048 |
C1—C2—C3 | 123.2 (3) | C18—C19—H14 | 119.260 |
C2—C3—C4 | 118.7 (3) | C20—C19—H14 | 119.262 |
C3—C4—C5 | 119.8 (3) | C19—C20—H15 | 121.247 |
C4—C5—C6 | 118.3 (3) | C21—C20—H15 | 121.246 |
N1—C6—C5 | 122.6 (3) | N4—C21—H16 | 118.606 |
N2—C7—C1 | 116.6 (3) | C20—C21—H16 | 118.611 |
N2—C7—C8 | 120.8 (3) | C23—C24—H17 | 120.344 |
C1—C7—C8 | 122.2 (3) | C25—C24—H17 | 120.348 |
C7—C8—C9 | 119.9 (3) | C24—C25—H18 | 120.300 |
C8—C9—C10 | 119.4 (3) | C26—C25—H18 | 120.294 |
C9—C10—C11 | 117.7 (3) | C25—C26—H19 | 120.921 |
N2—C11—C10 | 123.0 (3) | C27—C26—H19 | 120.902 |
N3—C12—C1 | 118.7 (3) | N5—C27—H20 | 118.623 |
N3—C12—C13 | 119.7 (3) | C26—C27—H20 | 118.626 |
C1—C12—C13 | 121.6 (3) | C28—C29—H21 | 120.376 |
C12—C13—C14 | 120.4 (3) | C30—C29—H21 | 120.354 |
C13—C14—C15 | 119.3 (3) | C29—C30—H22 | 120.399 |
C14—C15—C16 | 117.9 (3) | C31—C30—H22 | 120.404 |
N3—C16—C15 | 123.2 (3) | C30—C31—H23 | 120.602 |
N4—C17—C1 | 118.2 (2) | C32—C31—H23 | 120.610 |
N4—C17—C18 | 122.6 (3) | N6—C32—H24 | 118.943 |
C1—C17—C18 | 118.5 (3) | C31—C32—H24 | 118.949 |
C17—C18—C19 | 117.9 (3) | C33—C34—H25 | 120.015 |
C18—C19—C20 | 121.5 (3) | C35—C34—H25 | 120.000 |
C19—C20—C21 | 117.5 (3) | C34—C35—H26 | 120.458 |
N4—C21—C20 | 122.8 (3) | C36—C35—H26 | 120.461 |
C23—C22—C28 | 103.8 (2) | C35—C36—H27 | 120.743 |
C23—C22—C33 | 109.86 (19) | C37—C36—H27 | 120.750 |
C23—C22—C38 | 115.9 (2) | N7—C37—H28 | 118.600 |
C28—C22—C33 | 111.8 (2) | C36—C37—H28 | 118.616 |
C28—C22—C38 | 110.2 (2) | C38—C39—H29 | 120.186 |
C33—C22—C38 | 105.4 (2) | C40—C39—H29 | 120.183 |
N5—C23—C22 | 113.9 (2) | C39—C40—H30 | 120.402 |
N5—C23—C24 | 120.9 (3) | C41—C40—H30 | 120.408 |
C22—C23—C24 | 124.9 (3) | C40—C41—H31 | 121.178 |
C23—C24—C25 | 119.3 (3) | C42—C41—H31 | 121.180 |
C24—C25—C26 | 119.4 (3) | N8—C42—H32 | 117.763 |
C25—C26—C27 | 118.2 (3) | C41—C42—H32 | 117.774 |
| | | |
N1—Co1—N2—C7 | −32.62 (14) | C38—N8—C42—C41 | 1.0 (5) |
N1—Co1—N2—C11 | 133.93 (14) | C42—N8—C38—C22 | 172.2 (3) |
N2—Co1—N1—C2 | 33.86 (16) | C42—N8—C38—C39 | 1.0 (4) |
N2—Co1—N1—C6 | −128.18 (16) | C2—C1—C7—N2 | 75.6 (3) |
N1—Co1—N3—C12 | 41.63 (13) | C2—C1—C7—C8 | −97.0 (3) |
N1—Co1—N3—C16 | −134.87 (13) | C7—C1—C2—N1 | −72.0 (3) |
N3—Co1—N1—C2 | −53.64 (16) | C7—C1—C2—C3 | 99.2 (3) |
N3—Co1—N1—C6 | 144.32 (16) | C2—C1—C12—N3 | −63.2 (3) |
N1—Co1—N6—C28 | −150.37 (14) | C2—C1—C12—C13 | 115.6 (3) |
N1—Co1—N6—C32 | 43.69 (14) | C12—C1—C2—N1 | 47.8 (3) |
N6—Co1—N1—C2 | −146.15 (16) | C12—C1—C2—C3 | −141.1 (3) |
N6—Co1—N1—C6 | 51.82 (16) | C2—C1—C17—N4 | −33.7 (3) |
N1—Co1—N7—C33 | 140.95 (14) | C2—C1—C17—C18 | 156.07 (19) |
N1—Co1—N7—C37 | −43.96 (14) | C17—C1—C2—N1 | 167.16 (19) |
N7—Co1—N1—C2 | 127.06 (16) | C17—C1—C2—C3 | −21.7 (4) |
N7—Co1—N1—C6 | −34.97 (16) | C7—C1—C12—N3 | 50.7 (3) |
N2—Co1—N3—C12 | −46.63 (13) | C7—C1—C12—C13 | −130.5 (2) |
N2—Co1—N3—C16 | 136.87 (13) | C12—C1—C7—N2 | −43.3 (3) |
N3—Co1—N2—C7 | 53.23 (14) | C12—C1—C7—C8 | 144.12 (19) |
N3—Co1—N2—C11 | −140.23 (14) | C7—C1—C17—N4 | −149.48 (18) |
N2—Co1—N5—C23 | 146.89 (16) | C7—C1—C17—C18 | 40.2 (3) |
N2—Co1—N5—C27 | −48.33 (16) | C17—C1—C7—N2 | −161.38 (17) |
N5—Co1—N2—C7 | 146.45 (14) | C17—C1—C7—C8 | 26.0 (3) |
N5—Co1—N2—C11 | −47.00 (14) | C12—C1—C17—N4 | 88.6 (2) |
N2—Co1—N7—C33 | −130.68 (14) | C12—C1—C17—C18 | −81.7 (3) |
N2—Co1—N7—C37 | 44.40 (14) | C17—C1—C12—N3 | 172.23 (16) |
N7—Co1—N2—C7 | −127.58 (14) | C17—C1—C12—C13 | −9.0 (3) |
N7—Co1—N2—C11 | 38.97 (14) | N1—C2—C3—C4 | −3.5 (4) |
N3—Co1—N5—C23 | −125.68 (16) | C1—C2—C3—C4 | −174.1 (2) |
N3—Co1—N5—C27 | 39.10 (16) | C2—C3—C4—C5 | 0.8 (4) |
N5—Co1—N3—C12 | −137.68 (13) | C3—C4—C5—C6 | 0.8 (4) |
N5—Co1—N3—C16 | 45.82 (13) | C4—C5—C6—N1 | 0.1 (5) |
N3—Co1—N6—C28 | 123.79 (14) | N2—C7—C8—C9 | 7.0 (3) |
N3—Co1—N6—C32 | −42.14 (14) | C1—C7—C8—C9 | 179.27 (17) |
N6—Co1—N3—C12 | 133.22 (13) | C7—C8—C9—C10 | −0.3 (4) |
N6—Co1—N3—C16 | −43.29 (13) | C8—C9—C10—C11 | −4.3 (4) |
N5—Co1—N6—C28 | 30.56 (14) | C9—C10—C11—N2 | 2.7 (4) |
N5—Co1—N6—C32 | −135.37 (14) | N3—C12—C13—C14 | −1.1 (3) |
N6—Co1—N5—C23 | −33.11 (16) | C1—C12—C13—C14 | −179.84 (17) |
N6—Co1—N5—C27 | 131.68 (16) | C12—C13—C14—C15 | 0.1 (4) |
N5—Co1—N7—C33 | −39.72 (14) | C13—C14—C15—C16 | 0.0 (4) |
N5—Co1—N7—C37 | 135.36 (14) | C14—C15—C16—N3 | 0.9 (4) |
N7—Co1—N5—C23 | 53.61 (16) | N4—C17—C18—C19 | 5.0 (4) |
N7—Co1—N5—C27 | −141.61 (16) | C1—C17—C18—C19 | 174.80 (19) |
N6—Co1—N7—C33 | 49.47 (14) | C17—C18—C19—C20 | −2.6 (4) |
N6—Co1—N7—C37 | −135.45 (14) | C18—C19—C20—C21 | −0.1 (4) |
N7—Co1—N6—C28 | −55.41 (14) | C19—C20—C21—N4 | 0.6 (5) |
N7—Co1—N6—C32 | 138.66 (14) | C23—C22—C28—N6 | −76.4 (3) |
O3—O1—C47—O2 | −67.4 (13) | C23—C22—C28—C29 | 98.4 (3) |
O3—O1—C47—O3 | 0.0 (13) | C28—C22—C23—N5 | 71.0 (3) |
C47—O1—O3—C47 | 0.00 (19) | C28—C22—C23—C24 | −102.2 (3) |
O1—O3—C47—O1 | 0.00 (15) | C23—C22—C33—N7 | 66.2 (3) |
O1—O3—C47—O2 | 128.5 (9) | C23—C22—C33—C34 | −112.5 (3) |
Co1—N1—C2—C1 | 13.5 (3) | C33—C22—C23—N5 | −48.7 (3) |
Co1—N1—C2—C3 | −157.77 (15) | C33—C22—C23—C24 | 138.1 (3) |
Co1—N1—C6—C5 | 159.32 (18) | C23—C22—C38—N8 | 29.4 (3) |
C2—N1—C6—C5 | −2.7 (4) | C23—C22—C38—C39 | −159.3 (2) |
C6—N1—C2—C1 | 175.7 (2) | C38—C22—C23—N5 | −168.0 (2) |
C6—N1—C2—C3 | 4.4 (4) | C38—C22—C23—C24 | 18.8 (4) |
Co1—N2—C7—C1 | −14.6 (3) | C28—C22—C33—N7 | −48.5 (3) |
Co1—N2—C7—C8 | 158.10 (13) | C28—C22—C33—C34 | 132.8 (2) |
Co1—N2—C11—C10 | −163.01 (14) | C33—C22—C28—N6 | 41.9 (3) |
C7—N2—C11—C10 | 3.8 (3) | C33—C22—C28—C29 | −143.27 (19) |
C11—N2—C7—C1 | 178.71 (17) | C28—C22—C38—N8 | 146.82 (19) |
C11—N2—C7—C8 | −8.6 (3) | C28—C22—C38—C39 | −41.9 (3) |
Co1—N3—C12—C1 | 4.3 (3) | C38—C22—C28—N6 | 158.87 (17) |
Co1—N3—C12—C13 | −174.53 (12) | C38—C22—C28—C29 | −26.3 (3) |
Co1—N3—C16—C15 | 174.58 (14) | C33—C22—C38—N8 | −92.4 (3) |
C12—N3—C16—C15 | −2.0 (3) | C33—C22—C38—C39 | 78.9 (3) |
C16—N3—C12—C1 | −179.21 (17) | C38—C22—C33—N7 | −168.27 (17) |
C16—N3—C12—C13 | 2.0 (3) | C38—C22—C33—C34 | 13.1 (3) |
C17—N4—C21—C20 | 1.6 (4) | N5—C23—C24—C25 | 3.7 (4) |
C21—N4—C17—C1 | −174.3 (2) | C22—C23—C24—C25 | 176.5 (3) |
C21—N4—C17—C18 | −4.5 (4) | C23—C24—C25—C26 | −0.8 (4) |
Co1—N5—C23—C22 | −13.1 (3) | C24—C25—C26—C27 | −1.2 (4) |
Co1—N5—C23—C24 | 160.44 (15) | C25—C26—C27—N5 | 0.6 (5) |
Co1—N5—C27—C26 | −162.57 (17) | N6—C28—C29—C30 | −5.3 (4) |
C23—N5—C27—C26 | 2.2 (4) | C22—C28—C29—C30 | −179.88 (18) |
C27—N5—C23—C22 | −177.9 (2) | C28—C29—C30—C31 | −1.3 (4) |
C27—N5—C23—C24 | −4.4 (4) | C29—C30—C31—C32 | 5.6 (4) |
Co1—N6—C28—C22 | 16.1 (3) | C30—C31—C32—N6 | −3.7 (4) |
Co1—N6—C28—C29 | −158.71 (13) | N7—C33—C34—C35 | 2.5 (3) |
Co1—N6—C32—C31 | 163.28 (14) | C22—C33—C34—C35 | −178.80 (17) |
C28—N6—C32—C31 | −2.8 (3) | C33—C34—C35—C36 | 0.6 (4) |
C32—N6—C28—C22 | −177.87 (17) | C34—C35—C36—C37 | −2.3 (4) |
C32—N6—C28—C29 | 7.3 (3) | C35—C36—C37—N7 | 1.0 (4) |
Co1—N7—C33—C22 | −7.4 (3) | N8—C38—C39—C40 | −2.3 (4) |
Co1—N7—C33—C34 | 171.31 (12) | C22—C38—C39—C40 | −173.3 (2) |
Co1—N7—C37—C36 | −173.03 (14) | C38—C39—C40—C41 | 1.7 (4) |
C33—N7—C37—C36 | 2.1 (4) | C39—C40—C41—C42 | 0.2 (4) |
C37—N7—C33—C22 | 177.50 (17) | C40—C41—C42—N8 | −1.6 (5) |
C37—N7—C33—C34 | −3.8 (3) | | |
Symmetry codes: (i) x, y, z+1; (ii) −x+1, y−1/2, −z; (iii) x, y, z−1; (iv) x−1, y, z; (v) −x+1, y+1/2, −z; (vi) x−1, y, z−1; (vii) −x+1, y−1/2, −z+1; (viii) x+1, y, z+1; (ix) x+1, y, z; (x) −x+2, y+1/2, −z+1; (xi) −x+1, y+1/2, −z+1; (xii) −x+2, y−1/2, −z+1; (xiii) x−1, y, z+1; (xiv) −x+2, y−1/2, −z; (xv) −x+2, y+1/2, −z; (xvi) x+1, y, z−1. |
Selected bond lengths (Å) topCo1—N1 | 2.169 (3) | Co1—N5 | 2.166 (2) |
Co1—N2 | 1.999 (2) | Co1—N6 | 1.996 (2) |
Co1—N3 | 1.923 (3) | Co1—N7 | 1.923 (3) |
The coordination chemistry of polypyridyl complexes has been studied extensively due to their coordination ability as ligands, but also due to the possibility to induce strong cooperative effects by intermolecular aromatic interactions which can be utilized in molecular devices and magnetic switches (Hayami et al., 2011; Kalyanasundaram et al., 1998). Among numerous polypyridine ligands tris(pyridin-2-yl)methane, CH(py)3, and its derivatives were synthesized and their metal complexes have been studied because of the presence of tripodal π-acceptor ligands. Tetrapyridylmethane would be an especially useful building block for the construction of tetrahedral networks through complexation with transition metal complexes (Matsumoto et al., 2003).
The ligand is tetradentate. However, one of pyridines does not coordinate to the cobalt ion. As a result, [Co{C(py)4}]2+ (C(py)4 = tetrakis(pyridin-2-yl)methane) is mononuclear with the cobolt atom Co(1) coordinated to two C(py)4 ligands. The distances of Co(1) – N(2, 3, 6, 7) are shorter than those of Co(1) – N(1, 5), which exhibits a distorted CoN6 octahedron. The average coordination bond Co–N distance in the cation (Co – N 2.029 Å) is shorter than that in the CoII complex of CH(py)3 (Co - N 2.109 Å) (Adam et al., 1997). This result suggests that the spin state of [Co{C(py)4}2]2+ is the low spin state. In contrast, the spin state of the CoII ion in [Co{CH(py)3}2]2+ is the high spin state.
There is intermolecular π-π stacking between the pyridine ring in coordinated C(py)4 of the cation and NCS ligand of the anion. The length between C(9) and C(45) is 3.500 (5) Å. There are two weak hydrogen-bond-like interactions between methanol solvent molecule and NCS ligands of the anion [O1 – S1 is 3.283 (3) Å, O2 – S4 is 3.170 (2) Å].