metal-organic compounds
The title compound, [Co(C31H31N7)](ClO4)2.0.365H2O, contains a high-spin CoII atom which is coordinated by seven N atoms at the corners of a distorted pentagonal bipyramid.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806056157/bi2131sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806056157/bi2131Isup2.hkl |
CCDC reference: 636146
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.002 Å
- Disorder in solvent or counterion
- R factor = 0.031
- wR factor = 0.034
- Data-to-parameter ratio = 17.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 3.00 Perc.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1997 ); program(s) used to refine structure: KRYSTAL (Hazell, 1995); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: KRYSTAL.
{2,6-Bis[bis(2-pyridylmethyl)amino]methylpyridine}cobalt(II) bis(perchlorate)
0.365-hydrate top
Crystal data top
[Co(C31H31N7)](ClO4)2·0.365H2O | F(000) = 1578.604 |
Mr = 766.08 | Dx = 1.572 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 8495 reflections |
a = 14.8754 (7) Å | θ = 2.0–29.8° |
b = 12.3883 (6) Å | µ = 0.76 mm−1 |
c = 18.4518 (9) Å | T = 120 K |
β = 107.875 (1)° | Block, orange |
V = 3236.2 (3) Å3 | 0.48 × 0.36 × 0.28 mm |
Z = 4 |
Data collection top
Siemens SMART CCD area-detector diffractometer | 9261 independent reflections |
Radiation source: x-ray tube | 7712 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.032 |
ω scans | θmax = 29.8°, θmin = 2.0° |
Absorption correction: integration (XPREP; Siemens, 1995) | h = −20→20 |
Tmin = 0.736, Tmax = 0.830 | k = −17→17 |
42706 measured reflections | l = −25→25 |
Refinement top
Refinement on F | 0 restraints |
Least-squares matrix: full | 2 constraints |
R[F2 > 2σ(F2)] = 0.031 | H-atom parameters constrained |
wR(F2) = 0.034 | w = 1/{[σcs(F2 + B) + (1 + A)F2]1/2-|F|}2, where A = 0.03 and B = 2.0 |
S = 1.02 | (Δ/σ)max = 0.001 |
7712 reflections | Δρmax = 0.52 e Å−3 |
452 parameters | Δρmin = −0.47 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.25428 (1) | 0.12038 (2) | 0.10106 (1) | 0.0159 (1) | |
N1 | 0.13263 (8) | 0.15179 (10) | 0.15110 (7) | 0.0173 (6) | |
N9 | 0.28572 (8) | 0.05291 (10) | −0.00623 (7) | 0.0174 (6) | |
N10 | 0.12657 (8) | 0.12510 (10) | 0.00343 (7) | 0.0173 (6) | |
N11 | 0.31566 (9) | 0.11712 (10) | 0.23004 (7) | 0.0196 (6) | |
N21 | 0.21727 (9) | 0.30560 (10) | 0.08231 (7) | 0.0196 (6) | |
N31 | 0.27082 (8) | −0.06266 (10) | 0.11692 (7) | 0.0197 (6) | |
N41 | 0.39011 (9) | 0.18899 (10) | 0.10179 (7) | 0.0198 (6) | |
C2 | 0.0425 (1) | 0.1174 (1) | 0.09502 (8) | 0.0190 (7) | |
C3 | 0.0432 (1) | 0.1446 (1) | 0.01548 (8) | 0.0176 (7) | |
C4 | −0.0338 (1) | 0.1840 (1) | −0.04165 (9) | 0.0212 (8) | |
C5 | −0.0248 (1) | 0.2005 (1) | −0.11365 (9) | 0.0251 (8) | |
C6 | 0.0603 (1) | 0.1771 (1) | −0.12645 (9) | 0.0244 (8) | |
C7 | 0.1353 (1) | 0.1412 (1) | −0.06580 (8) | 0.0189 (7) | |
C8 | 0.2330 (1) | 0.1201 (1) | −0.07142 (8) | 0.0203 (7) | |
C12 | 0.4078 (1) | 0.1181 (1) | 0.27024 (9) | 0.0238 (8) | |
C13 | 0.4403 (1) | 0.1125 (1) | 0.34893 (9) | 0.0281 (9) | |
C14 | 0.3756 (1) | 0.1040 (1) | 0.38853 (9) | 0.0285 (9) | |
C15 | 0.2803 (1) | 0.1006 (1) | 0.34815 (9) | 0.0248 (8) | |
C16 | 0.2531 (1) | 0.1061 (1) | 0.26932 (8) | 0.0197 (7) | |
C17 | 0.1513 (1) | 0.0914 (1) | 0.22267 (8) | 0.0210 (8) | |
C22 | 0.2421 (1) | 0.3725 (1) | 0.03435 (9) | 0.0241 (8) | |
C23 | 0.2022 (1) | 0.4730 (1) | 0.01360 (9) | 0.0271 (9) | |
C24 | 0.1319 (1) | 0.5070 (1) | 0.04312 (10) | 0.0296 (9) | |
C25 | 0.1056 (1) | 0.4400 (1) | 0.09309 (9) | 0.0258 (9) | |
C26 | 0.1500 (1) | 0.3405 (1) | 0.11144 (8) | 0.0191 (7) | |
C27 | 0.1301 (1) | 0.2682 (1) | 0.16966 (8) | 0.0194 (7) | |
C32 | 0.2846 (1) | −0.1191 (1) | 0.18221 (9) | 0.0240 (8) | |
C33 | 0.3013 (1) | −0.2287 (1) | 0.18883 (10) | 0.0272 (9) | |
C34 | 0.3068 (1) | −0.2854 (1) | 0.12584 (10) | 0.0274 (9) | |
C35 | 0.2941 (1) | −0.2296 (1) | 0.05843 (9) | 0.0236 (8) | |
C36 | 0.2750 (1) | −0.1196 (1) | 0.05555 (8) | 0.0193 (7) | |
C37 | 0.2522 (1) | −0.0596 (1) | −0.01872 (8) | 0.0203 (7) | |
C42 | 0.4277 (1) | 0.2753 (1) | 0.14477 (9) | 0.0239 (8) | |
C43 | 0.5050 (1) | 0.3306 (1) | 0.13735 (10) | 0.0275 (9) | |
C44 | 0.5440 (1) | 0.2985 (1) | 0.08184 (10) | 0.0286 (9) | |
C45 | 0.5049 (1) | 0.2114 (1) | 0.03592 (9) | 0.0235 (8) | |
C46 | 0.4292 (1) | 0.1572 (1) | 0.04851 (8) | 0.0183 (7) | |
C47 | 0.3884 (1) | 0.0568 (1) | 0.00599 (8) | 0.0198 (7) | |
Cl1 | 0.38907 (3) | 0.46564 (3) | 0.29176 (2) | 0.0241 (2) | |
Cl2 | 0.13456 (3) | 0.82302 (4) | 0.34469 (2) | 0.0272 (2) | |
O1 | 0.3296 (1) | 0.3733 (1) | 0.2848 (1) | 0.044 (1) | |
O2 | 0.3908 (1) | 0.4981 (1) | 0.2175 (1) | 0.045 (1) | |
O3 | 0.4822 (1) | 0.4373 (2) | 0.3373 (1) | 0.070 (1) | |
O4 | 0.3547 (1) | 0.5523 (1) | 0.3278 (1) | 0.055 (1) | |
O5 | 0.0971 (1) | 0.7341 (2) | 0.2949 (1) | 0.067 (1) | |
O6 | 0.2317 (1) | 0.8424 (2) | 0.3530 (1) | 0.062 (1) | |
O7 | 0.0814 (1) | 0.9177 (2) | 0.3151 (1) | 0.070 (1) | |
O8 | 0.1239 (1) | 0.7999 (1) | 0.4176 (1) | 0.037 (1) | |
O9 | 0.1375 (4) | 0.5232 (5) | 0.2726 (3) | 0.082 (4) | 0.365 (5) |
H9A | 0.1250 | 0.5886 | 0.2795 | 0.098 | 0.365 |
H9B | 0.1971 | 0.5312 | 0.2878 | 0.098 | 0.365 |
H2A | −0.0085 | 0.1538 | 0.1052 | 0.023 | |
H2B | 0.0351 | 0.0417 | 0.0990 | 0.023 | |
H4 | −0.0916 | 0.1993 | −0.0318 | 0.025 | |
H5 | −0.0765 | 0.2276 | −0.1538 | 0.030 | |
H6 | 0.0671 | 0.1855 | −0.1757 | 0.029 | |
H8A | 0.2282 | 0.0832 | −0.1176 | 0.024 | |
H8B | 0.2651 | 0.1866 | −0.0704 | 0.024 | |
H12 | 0.4529 | 0.1227 | 0.2434 | 0.029 | |
H13 | 0.5061 | 0.1145 | 0.3753 | 0.034 | |
H14 | 0.3960 | 0.1006 | 0.4426 | 0.034 | |
H15 | 0.2342 | 0.0946 | 0.3740 | 0.030 | |
H17A | 0.1389 | 0.0169 | 0.2118 | 0.025 | |
H17B | 0.1116 | 0.1175 | 0.2504 | 0.025 | |
H22 | 0.2899 | 0.3494 | 0.0135 | 0.029 | |
H23 | 0.2225 | 0.5177 | −0.0202 | 0.032 | |
H24 | 0.1023 | 0.5751 | 0.0293 | 0.035 | |
H25 | 0.0579 | 0.4616 | 0.1145 | 0.031 | |
H27A | 0.1761 | 0.2814 | 0.2175 | 0.023 | |
H27B | 0.0691 | 0.2849 | 0.1729 | 0.023 | |
H32 | 0.2827 | −0.0808 | 0.2263 | 0.029 | |
H33 | 0.3089 | −0.2646 | 0.2358 | 0.033 | |
H34 | 0.3190 | −0.3608 | 0.1287 | 0.033 | |
H35 | 0.2985 | −0.2662 | 0.0144 | 0.028 | |
H37A | 0.2821 | −0.0945 | −0.0510 | 0.024 | |
H37B | 0.1858 | −0.0597 | −0.0423 | 0.024 | |
H42 | 0.3998 | 0.2991 | 0.1819 | 0.029 | |
H43 | 0.5309 | 0.3897 | 0.1699 | 0.033 | |
H44 | 0.5968 | 0.3357 | 0.0752 | 0.034 | |
H45 | 0.5295 | 0.1890 | −0.0035 | 0.028 | |
H47A | 0.3999 | 0.0565 | −0.0419 | 0.024 | |
H47B | 0.4174 | −0.0046 | 0.0346 | 0.024* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0147 (1) | 0.0178 (1) | 0.0162 (1) | 0.0005 (1) | 0.0065 (1) | 0.0004 (1) |
N1 | 0.0172 (5) | 0.0177 (6) | 0.0175 (6) | −0.0014 (4) | 0.0060 (4) | 0.0006 (5) |
N9 | 0.0151 (5) | 0.0183 (6) | 0.0198 (6) | 0.0009 (4) | 0.0067 (4) | 0.0000 (5) |
N10 | 0.0163 (5) | 0.0180 (6) | 0.0182 (5) | 0.0010 (5) | 0.0060 (4) | −0.0009 (5) |
N11 | 0.0203 (6) | 0.0197 (6) | 0.0196 (6) | −0.0002 (5) | 0.0075 (5) | 0.0003 (5) |
N21 | 0.0210 (6) | 0.0194 (6) | 0.0194 (6) | −0.0007 (5) | 0.0076 (5) | −0.0016 (5) |
N31 | 0.0176 (6) | 0.0196 (6) | 0.0217 (6) | 0.0005 (5) | 0.0059 (5) | −0.0003 (5) |
N41 | 0.0201 (6) | 0.0194 (6) | 0.0216 (6) | −0.0003 (5) | 0.0087 (5) | −0.0014 (5) |
C2 | 0.0165 (6) | 0.0216 (7) | 0.0204 (7) | −0.0027 (5) | 0.0077 (5) | −0.0023 (6) |
C3 | 0.0167 (6) | 0.0163 (6) | 0.0203 (7) | −0.0014 (5) | 0.0066 (5) | −0.0038 (5) |
C4 | 0.0162 (6) | 0.0223 (7) | 0.0245 (7) | 0.0000 (5) | 0.0054 (6) | −0.0028 (6) |
C5 | 0.0199 (7) | 0.0295 (8) | 0.0228 (7) | 0.0022 (6) | 0.0021 (6) | 0.0023 (6) |
C6 | 0.0237 (7) | 0.0303 (8) | 0.0187 (7) | 0.0003 (6) | 0.0060 (6) | 0.0021 (6) |
C7 | 0.0188 (6) | 0.0196 (7) | 0.0188 (6) | 0.0002 (5) | 0.0067 (5) | −0.0005 (5) |
C8 | 0.0193 (6) | 0.0253 (7) | 0.0182 (6) | 0.0020 (6) | 0.0085 (5) | 0.0022 (6) |
C12 | 0.0211 (7) | 0.0257 (8) | 0.0249 (7) | 0.0006 (6) | 0.0075 (6) | 0.0015 (6) |
C13 | 0.0239 (7) | 0.0322 (9) | 0.0248 (8) | 0.0010 (7) | 0.0025 (6) | −0.0010 (7) |
C14 | 0.0320 (8) | 0.0324 (9) | 0.0188 (7) | 0.0017 (7) | 0.0045 (6) | −0.0010 (6) |
C15 | 0.0289 (8) | 0.0274 (8) | 0.0200 (7) | 0.0012 (6) | 0.0105 (6) | 0.0010 (6) |
C16 | 0.0223 (7) | 0.0187 (7) | 0.0193 (7) | 0.0005 (5) | 0.0081 (5) | 0.0006 (5) |
C17 | 0.0217 (7) | 0.0244 (7) | 0.0190 (7) | −0.0012 (6) | 0.0093 (6) | 0.0033 (6) |
C22 | 0.0289 (8) | 0.0233 (8) | 0.0229 (7) | −0.0021 (6) | 0.0123 (6) | −0.0008 (6) |
C23 | 0.0371 (9) | 0.0212 (8) | 0.0246 (7) | −0.0035 (7) | 0.0119 (7) | 0.0018 (6) |
C24 | 0.0356 (9) | 0.0199 (8) | 0.0326 (9) | 0.0035 (7) | 0.0095 (7) | 0.0020 (7) |
C25 | 0.0266 (8) | 0.0217 (8) | 0.0303 (8) | 0.0030 (6) | 0.0106 (6) | −0.0016 (6) |
C26 | 0.0191 (6) | 0.0184 (7) | 0.0200 (7) | −0.0016 (5) | 0.0061 (5) | −0.0021 (5) |
C27 | 0.0206 (7) | 0.0195 (7) | 0.0199 (7) | 0.0009 (5) | 0.0088 (5) | −0.0016 (6) |
C32 | 0.0243 (7) | 0.0239 (8) | 0.0228 (7) | 0.0006 (6) | 0.0057 (6) | 0.0013 (6) |
C33 | 0.0249 (8) | 0.0235 (8) | 0.0305 (8) | −0.0005 (6) | 0.0045 (6) | 0.0060 (7) |
C34 | 0.0218 (7) | 0.0187 (7) | 0.0396 (9) | 0.0000 (6) | 0.0061 (7) | 0.0012 (7) |
C35 | 0.0189 (7) | 0.0199 (7) | 0.0320 (8) | −0.0009 (6) | 0.0077 (6) | −0.0041 (6) |
C36 | 0.0138 (6) | 0.0202 (7) | 0.0236 (7) | −0.0008 (5) | 0.0054 (5) | −0.0019 (6) |
C37 | 0.0200 (7) | 0.0196 (7) | 0.0221 (7) | −0.0010 (6) | 0.0077 (6) | −0.0043 (6) |
C42 | 0.0247 (7) | 0.0228 (7) | 0.0249 (7) | −0.0009 (6) | 0.0087 (6) | −0.0027 (6) |
C43 | 0.0244 (8) | 0.0233 (8) | 0.0324 (8) | −0.0039 (6) | 0.0052 (6) | −0.0030 (7) |
C44 | 0.0189 (7) | 0.0280 (9) | 0.0393 (9) | −0.0040 (6) | 0.0095 (7) | 0.0019 (7) |
C45 | 0.0180 (7) | 0.0252 (8) | 0.0297 (8) | 0.0019 (6) | 0.0110 (6) | 0.0029 (6) |
C46 | 0.0159 (6) | 0.0184 (7) | 0.0208 (7) | 0.0029 (5) | 0.0063 (5) | 0.0021 (5) |
C47 | 0.0163 (6) | 0.0218 (7) | 0.0236 (7) | 0.0013 (5) | 0.0095 (5) | −0.0030 (6) |
Cl1 | 0.0310 (2) | 0.0225 (2) | 0.0198 (2) | −0.0053 (1) | 0.0092 (1) | −0.0023 (1) |
Cl2 | 0.0226 (2) | 0.0363 (2) | 0.0232 (2) | −0.0036 (2) | 0.0080 (1) | 0.0054 (2) |
O1 | 0.050 (1) | 0.036 (1) | 0.055 (1) | −0.020 (1) | 0.030 (1) | −0.013 (1) |
O2 | 0.073 (1) | 0.037 (1) | 0.034 (1) | 0.006 (1) | 0.031 (1) | 0.008 (1) |
O3 | 0.036 (1) | 0.100 (2) | 0.057 (1) | 0.002 (1) | −0.010 (1) | 0.000 (1) |
O4 | 0.103 (1) | 0.029 (1) | 0.047 (1) | 0.005 (1) | 0.042 (1) | −0.007 (1) |
O5 | 0.084 (1) | 0.083 (1) | 0.039 (1) | −0.035 (1) | 0.027 (1) | −0.030 (1) |
O6 | 0.027 (1) | 0.080 (1) | 0.086 (1) | −0.008 (1) | 0.026 (1) | 0.002 (1) |
O7 | 0.050 (1) | 0.068 (1) | 0.094 (1) | 0.016 (1) | 0.026 (1) | 0.058 (1) |
O8 | 0.053 (1) | 0.037 (1) | 0.021 (1) | −0.013 (1) | 0.010 (1) | 0.001 (1) |
O9 | 0.080 (4) | 0.084 (4) | 0.065 (4) | 0.013 (3) | −0.003 (3) | 0.005 (3) |
Geometric parameters (Å, º) top
Co1—N1 | 2.303 (1) | C43—C44 | 1.382 (2) |
Co1—N9 | 2.325 (1) | C44—C45 | 1.385 (2) |
Co1—N10 | 2.181 (1) | C45—C46 | 1.391 (2) |
Co1—N11 | 2.273 (1) | C46—C47 | 1.496 (2) |
Co1—N21 | 2.360 (1) | Cl1—O1 | 1.427 (1) |
Co1—N31 | 2.290 (1) | Cl1—O2 | 1.436 (1) |
Co1—N41 | 2.188 (1) | Cl1—O3 | 1.426 (2) |
N1—C2 | 1.482 (2) | Cl1—O4 | 1.436 (1) |
N1—C17 | 1.469 (2) | Cl2—O5 | 1.434 (2) |
N1—C27 | 1.486 (2) | Cl2—O6 | 1.426 (2) |
N9—C8 | 1.475 (2) | Cl2—O7 | 1.426 (2) |
N9—C37 | 1.474 (2) | Cl2—O8 | 1.432 (1) |
N9—C47 | 1.475 (2) | C2—H2A | 0.950 |
N10—C7 | 1.338 (2) | C2—H2B | 0.950 |
N10—C3 | 1.347 (2) | C4—H4 | 0.950 |
N11—C12 | 1.344 (2) | C5—H5 | 0.950 |
N11—C16 | 1.350 (2) | C6—H6 | 0.950 |
N21—C22 | 1.344 (2) | C8—H8A | 0.950 |
N21—C26 | 1.344 (2) | C8—H8B | 0.950 |
N31—C36 | 1.352 (2) | C12—H12 | 0.950 |
N31—C32 | 1.353 (2) | C13—H13 | 0.950 |
N41—C46 | 1.345 (2) | C14—H14 | 0.950 |
N41—C42 | 1.346 (2) | C15—H15 | 0.950 |
C2—C3 | 1.509 (2) | C17—H17A | 0.950 |
C3—C4 | 1.386 (2) | C17—H17B | 0.950 |
C4—C5 | 1.390 (2) | C22—H22 | 0.950 |
C5—C6 | 1.388 (2) | C23—H23 | 0.950 |
C6—C7 | 1.389 (2) | C24—H24 | 0.950 |
C7—C8 | 1.511 (2) | C25—H25 | 0.950 |
C12—C13 | 1.384 (2) | C27—H27A | 0.950 |
C13—C14 | 1.380 (2) | C27—H27B | 0.950 |
C14—C15 | 1.385 (2) | C32—H32 | 0.950 |
C15—C16 | 1.387 (2) | C33—H33 | 0.950 |
C16—C17 | 1.506 (2) | C34—H34 | 0.950 |
C22—C23 | 1.382 (2) | C35—H35 | 0.950 |
C23—C24 | 1.385 (2) | C37—H37B | 0.950 |
C24—C25 | 1.383 (2) | C37—H37A | 0.950 |
C25—C26 | 1.390 (2) | C42—H42 | 0.950 |
C26—C27 | 1.497 (2) | C43—H43 | 0.950 |
C32—C33 | 1.380 (2) | C44—H44 | 0.950 |
C33—C34 | 1.381 (2) | C45—H45 | 0.950 |
C34—C35 | 1.385 (2) | C47—H47B | 0.950 |
C35—C36 | 1.389 (2) | C47—H47A | 0.950 |
C36—C37 | 1.503 (2) | O9—H9B | 0.850 |
C42—C43 | 1.382 (2) | O9—H9A | 0.850 |
N1—Co1—N9 | 142.21 (4) | C44—C45—C46 | 118.9 (1) |
N1—Co1—N10 | 74.58 (4) | N41—C46—C45 | 122.3 (1) |
N1—Co1—N11 | 72.29 (4) | N41—C46—C47 | 115.5 (1) |
N1—Co1—N21 | 73.61 (4) | C45—C46—C47 | 122.1 (1) |
N1—Co1—N31 | 100.53 (4) | N9—C47—C46 | 109.9 (1) |
N1—Co1—N41 | 140.32 (5) | O1—Cl1—O2 | 109.34 (9) |
N9—Co1—N10 | 70.02 (4) | O1—Cl1—O3 | 108.6 (1) |
N9—Co1—N11 | 139.83 (5) | O1—Cl1—O4 | 110.00 (9) |
N9—Co1—N21 | 108.88 (4) | O2—Cl1—O3 | 109.4 (1) |
N9—Co1—N31 | 73.20 (4) | O2—Cl1—O4 | 110.19 (9) |
N9—Co1—N41 | 73.63 (5) | O3—Cl1—O4 | 109.3 (1) |
N10—Co1—N11 | 146.46 (4) | O5—Cl2—O6 | 112.4 (1) |
N10—Co1—N21 | 75.41 (5) | O5—Cl2—O7 | 109.0 (1) |
N10—Co1—N31 | 99.45 (5) | O5—Cl2—O8 | 108.38 (9) |
N10—Co1—N41 | 124.28 (5) | O6—Cl2—O7 | 109.1 (1) |
N11—Co1—N21 | 99.87 (5) | O6—Cl2—O8 | 109.4 (1) |
N11—Co1—N31 | 81.70 (5) | O7—Cl2—O8 | 108.4 (1) |
N11—Co1—N41 | 85.82 (5) | H2A—C2—H2B | 109.5 |
N21—Co1—N31 | 172.96 (5) | N1—C2—H2A | 109.4 |
N21—Co1—N41 | 78.27 (5) | C3—C2—H2A | 109.4 |
N31—Co1—N41 | 108.73 (5) | N1—C2—H2B | 109.4 |
Co1—N1—C2 | 108.96 (8) | C3—C2—H2B | 109.4 |
Co1—N1—C17 | 108.63 (9) | C3—C4—H4 | 120.7 |
Co1—N1—C27 | 109.59 (8) | C5—C4—H4 | 120.7 |
Co1—N9—C8 | 107.23 (9) | C6—C5—H5 | 120.3 |
Co1—N9—C37 | 109.04 (9) | C4—C5—H5 | 120.3 |
Co1—N9—C47 | 109.14 (9) | C5—C6—H6 | 120.7 |
Co1—N10—C3 | 118.8 (1) | C7—C6—H6 | 120.7 |
Co1—N10—C7 | 118.50 (9) | H8A—C8—H8B | 109.5 |
Co1—N11—C12 | 126.3 (1) | N9—C8—H8A | 109.6 |
Co1—N11—C16 | 116.3 (1) | C7—C8—H8A | 109.6 |
Co1—N21—C22 | 126.6 (1) | N9—C8—H8B | 109.6 |
Co1—N21—C26 | 115.0 (1) | C7—C8—H8B | 109.6 |
Co1—N31—C32 | 127.3 (1) | N11—C12—H12 | 118.4 |
Co1—N31—C36 | 116.1 (1) | C13—C12—H12 | 118.4 |
Co1—N41—C42 | 121.9 (1) | C14—C13—H13 | 120.5 |
Co1—N41—C46 | 119.1 (1) | C12—C13—H13 | 120.5 |
C2—N1—C17 | 111.2 (1) | C13—C14—H14 | 120.6 |
C17—N1—C27 | 107.4 (1) | C15—C14—H14 | 120.6 |
C2—N1—C27 | 111.0 (1) | C14—C15—H15 | 120.6 |
C8—N9—C37 | 109.6 (1) | C16—C15—H15 | 120.6 |
C37—N9—C47 | 109.8 (1) | H17A—C17—H17B | 109.5 |
C8—N9—C47 | 111.9 (1) | N1—C17—H17A | 109.5 |
C3—N10—C7 | 119.7 (1) | C16—C17—H17A | 109.5 |
C12—N11—C16 | 117.3 (1) | N1—C17—H17B | 109.5 |
C22—N21—C26 | 117.0 (1) | C16—C17—H17B | 109.5 |
C32—N31—C36 | 116.3 (1) | N21—C22—H22 | 118.1 |
C42—N41—C46 | 117.9 (1) | C23—C22—H22 | 118.1 |
N1—C2—C3 | 109.9 (1) | C22—C23—H23 | 120.8 |
N10—C3—C4 | 121.7 (1) | C24—C23—H23 | 120.7 |
N10—C3—C2 | 113.7 (1) | C25—C24—H24 | 120.6 |
C2—C3—C4 | 124.6 (1) | C23—C24—H24 | 120.6 |
C3—C4—C5 | 118.6 (1) | C24—C25—H25 | 120.5 |
C4—C5—C6 | 119.5 (1) | C26—C25—H25 | 120.5 |
C5—C6—C7 | 118.6 (1) | H27A—C27—H27B | 109.5 |
N10—C7—C6 | 121.8 (1) | N1—C27—H27A | 108.6 |
N10—C7—C8 | 114.6 (1) | C26—C27—H27A | 108.6 |
C6—C7—C8 | 123.5 (1) | N1—C27—H27B | 108.6 |
N9—C8—C7 | 108.9 (1) | C26—C27—H27B | 108.6 |
N11—C12—C13 | 123.2 (1) | N31—C32—H32 | 117.9 |
C12—C13—C14 | 118.9 (1) | C33—C32—H32 | 117.9 |
C13—C14—C15 | 118.9 (1) | C32—C33—H33 | 120.6 |
C14—C15—C16 | 118.9 (1) | C34—C33—H33 | 120.6 |
N11—C16—C15 | 122.8 (1) | C33—C34—H34 | 120.8 |
N11—C16—C17 | 116.3 (1) | C35—C34—H34 | 120.8 |
C15—C16—C17 | 120.8 (1) | C34—C35—H35 | 120.2 |
N1—C17—C16 | 109.4 (1) | C36—C35—H35 | 120.2 |
N21—C22—C23 | 123.8 (1) | H37A—C37—H37B | 109.5 |
C22—C23—C24 | 118.5 (1) | N9—C37—H37B | 109.2 |
C23—C24—C25 | 118.8 (2) | C36—C37—H37B | 109.2 |
C24—C25—C26 | 118.9 (1) | N9—C37—H37A | 109.2 |
N21—C26—C25 | 123.0 (1) | C36—C37—H37A | 109.1 |
N21—C26—C27 | 115.5 (1) | N41—C42—H42 | 118.5 |
C25—C26—C27 | 121.4 (1) | C43—C42—H42 | 118.5 |
N1—C27—C26 | 113.0 (1) | C42—C43—H43 | 120.6 |
N31—C32—C33 | 124.2 (2) | C44—C43—H43 | 120.6 |
C32—C33—C34 | 118.8 (2) | C43—C44—H44 | 120.5 |
C33—C34—C35 | 118.4 (2) | C45—C44—H44 | 120.5 |
C34—C35—C36 | 119.6 (2) | C44—C45—H45 | 120.6 |
N31—C36—C35 | 122.8 (1) | C46—C45—H45 | 120.5 |
N31—C36—C37 | 116.7 (1) | H47A—C47—H47B | 109.5 |
C35—C36—C37 | 120.4 (1) | N9—C47—H47B | 109.4 |
N9—C37—C36 | 110.7 (1) | C46—C47—H47B | 109.4 |
N41—C42—C43 | 122.9 (1) | N9—C47—H47A | 109.3 |
C42—C43—C44 | 118.9 (2) | C46—C47—H47A | 109.4 |
C43—C44—C45 | 119.0 (1) | H9A—O9—H9B | 95.4 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H9A···O5 | 0.85 | 1.89 | 2.740 (7) | 180 |
O9—H9B···O4 | 0.85 | 2.245 | 3.097 (7) | 180 |