The Co ion in the title compound, [CoCl(phen)
2(H
2O)]Cl·DMF [phen = 1,10-phenanthroline (C
12H
8N
2) and DMF is dimethylformamide (C
3H
7NO)], exists in a distorted octahedral coordination environment. The cations and anions are linked by O—H
Cl hydrogen-bond interactions across a center of inversion, forming a dimeric entity. A supramolecular network structure is consolidated by π–π stacking interactions and hydrogen bonds.
Supporting information
CCDC reference: 238683
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.048
- wR factor = 0.133
- Data-to-parameter ratio = 17.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... C27
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... C27'
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT242_ALERT_2_A Check Low U(eq) as Compared to Neighbors .... N5
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT242_ALERT_2_A Check Low U(eq) as Compared to Neighbors .... N5'
| Author Response: ...Because the lattice DMF molecule is disordered.
|
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C25
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C25'
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C26
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C26'
| Author Response: ...Because the lattice DMF molecule is disordered.
|
PLAT301_ALERT_3_C Main Residue Disorder ......................... 12.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O1
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O1'
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
O1W -H1W1 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
O1W -H1# 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C6 H14 N2 O2
4 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
12 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
10 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
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Aquachlorobis(1,10-phenanthroline)cobalt(II) chloride dimethylformamide
hemisolvate
top
Crystal data top
[CoCl(C12H8N2)2(H2O)]Cl·0.5C6H14N2O2 | Z = 2 |
Mr = 581.35 | F(000) = 598 |
Triclinic, P1 | Dx = 1.491 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.632 (4) Å | Cell parameters from 5907 reflections |
b = 11.612 (4) Å | θ = 3.1–27.5° |
c = 12.777 (5) Å | µ = 0.91 mm−1 |
α = 66.97 (3)° | T = 293 K |
β = 85.63 (3)° | Prism, pink |
γ = 79.87 (3)° | 0.36 × 0.24 × 0.19 mm |
V = 1294.6 (9) Å3 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 5881 independent reflections |
Radiation source: fine-focus sealed tube | 4687 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −12→12 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −14→15 |
Tmin = 0.737, Tmax = 0.847 | l = −16→16 |
9430 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.133 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0902P)2] where P = (Fo2 + 2Fc2)/3 |
5881 reflections | (Δ/σ)max < 0.001 |
334 parameters | Δρmax = 0.64 e Å−3 |
10 restraints | Δρmin = −0.61 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.69758 (3) | 0.16993 (3) | 0.71532 (2) | 0.0311 (1) | |
Cl1 | 0.58182 (6) | 0.18922 (6) | 0.88135 (5) | 0.0424 (2) | |
Cl2 | 0.40111 (8) | 0.55236 (6) | 0.64188 (6) | 0.0505 (2) | |
N1 | 0.8856 (2) | 0.0573 (2) | 0.8050 (2) | 0.0348 (4) | |
N2 | 0.8331 (2) | 0.3099 (2) | 0.6888 (2) | 0.0379 (4) | |
N3 | 0.6144 (2) | 0.0051 (2) | 0.7293 (2) | 0.0344 (4) | |
N4 | 0.7821 (2) | 0.1365 (2) | 0.5636 (2) | 0.0342 (4) | |
N5 | 0.7433 (7) | −0.4659 (7) | 0.9534 (6) | 0.069 (1)* | 0.50 |
N5' | 0.7810 (7) | −0.4842 (7) | 0.9763 (6) | 0.069 (1)* | 0.50 |
O1 | 0.8528 (8) | −0.3161 (7) | 0.8281 (6) | 0.104 (2)* | 0.50 |
O1' | 0.9131 (8) | −0.3428 (7) | 0.8567 (6) | 0.104 (2)* | 0.50 |
O1W | 0.5381 (2) | 0.3019 (2) | 0.6116 (2) | 0.0412 (4) | |
C1 | 0.9886 (2) | 0.1248 (2) | 0.8009 (2) | 0.0365 (5) | |
C2 | 0.9085 (3) | −0.0662 (3) | 0.8642 (2) | 0.0440 (6) | |
C3 | 1.0335 (3) | −0.1286 (3) | 0.9238 (2) | 0.0513 (7) | |
C4 | 1.1381 (3) | −0.0620 (3) | 0.9207 (2) | 0.0508 (7) | |
C5 | 1.1188 (3) | 0.0685 (3) | 0.8571 (2) | 0.0439 (6) | |
C6 | 1.2225 (3) | 0.1474 (3) | 0.8476 (3) | 0.0548 (7) | |
C7 | 1.1987 (3) | 0.2724 (3) | 0.7860 (3) | 0.0570 (8) | |
C8 | 1.0662 (3) | 0.3337 (3) | 0.7296 (2) | 0.0484 (6) | |
C9 | 1.0348 (3) | 0.4643 (3) | 0.6685 (3) | 0.0572 (8) | |
C10 | 0.9043 (3) | 0.5146 (3) | 0.6196 (3) | 0.0578 (7) | |
C11 | 0.8063 (3) | 0.4344 (3) | 0.6317 (2) | 0.0478 (6) | |
C12 | 0.9616 (2) | 0.2595 (2) | 0.7379 (2) | 0.0371 (5) | |
C13 | 0.6451 (2) | −0.0327 (2) | 0.6412 (2) | 0.0345 (5) | |
C14 | 0.5363 (3) | −0.0622 (3) | 0.8142 (2) | 0.0452 (6) | |
C15 | 0.4838 (3) | −0.1674 (3) | 0.8144 (3) | 0.0559 (8) | |
C16 | 0.5109 (3) | −0.2033 (3) | 0.7245 (3) | 0.0554 (7) | |
C17 | 0.5959 (3) | −0.1360 (2) | 0.6344 (2) | 0.0426 (6) | |
C18 | 0.6329 (3) | −0.1689 (3) | 0.5374 (3) | 0.0565 (8) | |
C19 | 0.7173 (3) | −0.1033 (3) | 0.4545 (3) | 0.0568 (8) | |
C20 | 0.7716 (3) | 0.0021 (3) | 0.4589 (2) | 0.0435 (6) | |
C21 | 0.8622 (3) | 0.0734 (3) | 0.3762 (2) | 0.0559 (7) | |
C22 | 0.9092 (3) | 0.1715 (3) | 0.3879 (2) | 0.0544 (7) | |
C23 | 0.8662 (3) | 0.2002 (3) | 0.4839 (2) | 0.0446 (6) | |
C24 | 0.7355 (2) | 0.0380 (2) | 0.5525 (2) | 0.0353 (5) | |
C25 | 0.838 (1) | −0.377 (1) | 0.9355 (9) | 0.120 (3)* | 0.50 |
C26 | 0.726 (2) | −0.528 (1) | 0.890 (1) | 0.128 (3)* | 0.50 |
C27 | 0.726 (2) | −0.545 (1) | 1.0860 (9) | 0.145 (3)* | 0.50 |
C25' | 0.825 (1) | −0.415 (1) | 0.8610 (9) | 0.120 (3)* | 0.50 |
C26' | 0.765 (1) | −0.433 (1) | 1.052 (1) | 0.128 (3)* | 0.50 |
C27' | 0.678 (2) | −0.560 (1) | 0.946 (1) | 0.145 (3)* | 0.50 |
H1W1 | 0.506 (3) | 0.353 (2) | 0.643 (2) | 0.049* | |
H1W2 | 0.557 (3) | 0.335 (3) | 0.542 (1) | 0.049* | |
H2 | 0.8390 | −0.1134 | 0.8662 | 0.053* | |
H3 | 1.0452 | −0.2156 | 0.9656 | 0.062* | |
H4 | 1.2213 | −0.1029 | 0.9605 | 0.061* | |
H6 | 1.3081 | 0.1108 | 0.8849 | 0.066* | |
H7 | 1.2690 | 0.3204 | 0.7797 | 0.068* | |
H9 | 1.1011 | 0.5163 | 0.6611 | 0.069* | |
H10 | 0.8813 | 0.6014 | 0.5787 | 0.069* | |
H11 | 0.7183 | 0.4699 | 0.5982 | 0.057* | |
H14 | 0.5157 | −0.0384 | 0.8759 | 0.054* | |
H15 | 0.4306 | −0.2126 | 0.8758 | 0.067* | |
H16 | 0.4739 | −0.2712 | 0.7226 | 0.067* | |
H18 | 0.5984 | −0.2362 | 0.5317 | 0.068* | |
H19 | 0.7410 | −0.1269 | 0.3930 | 0.068* | |
H21 | 0.8899 | 0.0531 | 0.3133 | 0.067* | |
H22 | 0.9687 | 0.2188 | 0.3334 | 0.065* | |
H23 | 0.8987 | 0.2674 | 0.4915 | 0.054* | |
H25 | 0.8812 | −0.3648 | 0.9924 | 0.144* | 0.50 |
H25' | 0.7917 | −0.4213 | 0.7973 | 0.144* | 0.50 |
H26A | 0.7861 | −0.5031 | 0.8236 | 0.192* | 0.50 |
H26B | 0.6294 | −0.5082 | 0.8659 | 0.192* | 0.50 |
H26C | 0.7496 | −0.6173 | 0.9322 | 0.192* | 0.50 |
H26D | 0.8474 | −0.4620 | 1.0989 | 0.192* | 0.50 |
H26E | 0.6838 | −0.4579 | 1.0984 | 0.192* | 0.50 |
H26F | 0.7524 | −0.3427 | 1.0143 | 0.192* | 0.50 |
H27A | 0.7132 | −0.6297 | 1.0979 | 0.217* | 0.50 |
H27B | 0.6454 | −0.5052 | 1.1150 | 0.217* | 0.50 |
H27C | 0.8091 | −0.5490 | 1.1249 | 0.217* | 0.50 |
H27D | 0.6123 | −0.5021 | 0.8890 | 0.217* | 0.50 |
H27E | 0.6266 | −0.6048 | 1.0133 | 0.217* | 0.50 |
H27F | 0.7320 | −0.6202 | 0.9181 | 0.217* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0292 (2) | 0.0350 (2) | 0.0325 (2) | −0.0085 (1) | −0.0000 (1) | −0.0152 (1) |
Cl1 | 0.0384 (3) | 0.0568 (4) | 0.0365 (3) | −0.0074 (3) | 0.0014 (2) | −0.0233 (3) |
Cl2 | 0.0602 (4) | 0.0424 (3) | 0.0486 (4) | −0.0088 (3) | 0.0064 (3) | −0.0182 (3) |
O1W | 0.0438 (9) | 0.044 (1) | 0.0364 (9) | −0.0020 (8) | −0.0028 (7) | −0.0174 (8) |
N1 | 0.0322 (9) | 0.041 (1) | 0.033 (1) | −0.0059 (8) | 0.0003 (8) | −0.0169 (8) |
N2 | 0.035 (1) | 0.042 (1) | 0.041 (1) | −0.0105 (9) | 0.0004 (8) | −0.0193 (9) |
N3 | 0.034 (1) | 0.037 (1) | 0.037 (1) | −0.0105 (8) | 0.0019 (8) | −0.0169 (8) |
N4 | 0.0348 (9) | 0.036 (1) | 0.032 (1) | −0.0070 (8) | 0.0017 (8) | −0.0137 (8) |
C1 | 0.031 (1) | 0.051 (1) | 0.033 (1) | −0.008 (1) | 0.0033 (9) | −0.022 (1) |
C2 | 0.043 (1) | 0.047 (1) | 0.040 (1) | −0.008 (1) | 0.002 (1) | −0.014 (1) |
C3 | 0.050 (2) | 0.052 (2) | 0.042 (1) | 0.004 (1) | −0.004 (1) | −0.012 (1) |
C4 | 0.038 (1) | 0.071 (2) | 0.040 (1) | 0.008 (1) | −0.007 (1) | −0.023 (1) |
C5 | 0.032 (1) | 0.067 (2) | 0.039 (1) | −0.002 (1) | −0.001 (1) | −0.030 (1) |
C6 | 0.031 (1) | 0.083 (2) | 0.063 (2) | −0.006 (1) | −0.005 (1) | −0.042 (2) |
C7 | 0.035 (1) | 0.085 (2) | 0.069 (2) | −0.023 (2) | 0.005 (1) | −0.044 (2) |
C8 | 0.041 (1) | 0.067 (2) | 0.053 (2) | −0.024 (1) | 0.009 (1) | −0.034 (1) |
C9 | 0.055 (2) | 0.062 (2) | 0.068 (2) | −0.033 (2) | 0.010 (1) | −0.031 (2) |
C10 | 0.063 (2) | 0.047 (2) | 0.067 (2) | −0.021 (1) | 0.005 (2) | −0.021 (1) |
C11 | 0.047 (1) | 0.043 (1) | 0.054 (2) | −0.010 (1) | −0.001 (1) | −0.018 (1) |
C12 | 0.034 (1) | 0.049 (1) | 0.038 (1) | −0.014 (1) | 0.0050 (9) | −0.024 (1) |
C13 | 0.031 (1) | 0.038 (1) | 0.039 (1) | −0.0039 (9) | −0.0047 (9) | −0.020 (1) |
C14 | 0.045 (1) | 0.047 (1) | 0.050 (2) | −0.016 (1) | 0.011 (1) | −0.024 (1) |
C15 | 0.053 (2) | 0.049 (2) | 0.071 (2) | −0.025 (1) | 0.021 (2) | −0.025 (2) |
C16 | 0.051 (2) | 0.047 (2) | 0.079 (2) | −0.020 (1) | 0.006 (2) | −0.031 (2) |
C17 | 0.038 (1) | 0.042 (1) | 0.056 (2) | −0.007 (1) | −0.004 (1) | −0.026 (1) |
C18 | 0.056 (2) | 0.056 (2) | 0.076 (2) | −0.006 (1) | −0.011 (2) | −0.045 (2) |
C19 | 0.063 (2) | 0.068 (2) | 0.056 (2) | 0.009 (2) | −0.009 (1) | −0.045 (2) |
C20 | 0.045 (1) | 0.050 (1) | 0.038 (1) | 0.002 (1) | −0.002 (1) | −0.023 (1) |
C21 | 0.062 (2) | 0.069 (2) | 0.040 (1) | −0.001 (2) | 0.006 (1) | −0.029 (1) |
C22 | 0.056 (2) | 0.062 (2) | 0.038 (1) | −0.010 (1) | 0.016 (1) | −0.014 (1) |
C23 | 0.044 (1) | 0.045 (1) | 0.043 (1) | −0.009 (1) | 0.008 (1) | −0.016 (1) |
C24 | 0.032 (1) | 0.041 (1) | 0.034 (1) | −0.001 (1) | −0.0031 (9) | −0.017 (1) |
Geometric parameters (Å, º) top
Co1—Cl1 | 2.391 (1) | C9—C10 | 1.374 (5) |
Co1—N3 | 2.141 (2) | C9—H9 | 0.9300 |
Co1—N1 | 2.148 (2) | C10—C11 | 1.400 (4) |
Co1—N2 | 2.169 (2) | C10—H10 | 0.9300 |
Co1—N4 | 2.192 (2) | C11—H11 | 0.9300 |
Co1—O1W | 2.087 (2) | C13—C17 | 1.399 (3) |
N5—C25 | 1.44 (1) | C13—C24 | 1.445 (3) |
N5—C26 | 1.32 (1) | C14—C15 | 1.401 (4) |
N5—C27 | 1.59 (1) | C14—H14 | 0.9300 |
N1—C1 | 1.354 (3) | C15—C16 | 1.360 (4) |
N1—C2 | 1.320 (3) | C15—H15 | 0.9300 |
N2—C11 | 1.327 (3) | C16—C17 | 1.408 (4) |
N2—C12 | 1.358 (3) | C16—H16 | 0.9300 |
N3—C13 | 1.356 (3) | C17—C18 | 1.438 (4) |
N3—C14 | 1.331 (3) | C18—C19 | 1.348 (5) |
N4—C23 | 1.318 (3) | C18—H18 | 0.9300 |
N4—C24 | 1.360 (3) | C19—C20 | 1.434 (4) |
N5'—C25' | 1.45 (1) | C19—H19 | 0.9300 |
N5'—C26' | 1.30 (1) | C20—C21 | 1.411 (4) |
N5'—C27' | 1.60 (1) | C20—C24 | 1.414 (3) |
O1—C25 | 1.28 (1) | C21—C22 | 1.361 (5) |
O1'—C25' | 1.28 (1) | C21—H21 | 0.9300 |
O1W—H1W1 | 0.84 (1) | C22—C23 | 1.407 (4) |
O1W—H1W2 | 0.84 (1) | C22—H22 | 0.9300 |
C1—C5 | 1.413 (3) | C23—H23 | 0.9300 |
C1—C12 | 1.437 (4) | C25—H25 | 0.9300 |
C2—C3 | 1.398 (4) | C25'—H25' | 0.9300 |
C2—H2 | 0.9300 | C26—H26A | 0.9600 |
C3—C4 | 1.364 (4) | C26—H26B | 0.9600 |
C3—H3 | 0.9300 | C26—H26C | 0.9600 |
C4—C5 | 1.397 (4) | C26'—H26D | 0.9600 |
C4—H4 | 0.9300 | C26'—H26E | 0.9600 |
C5—C6 | 1.438 (4) | C26'—H26F | 0.9600 |
C6—C7 | 1.340 (5) | C27—H27A | 0.9600 |
C6—H6 | 0.9300 | C27—H27B | 0.9600 |
C7—C8 | 1.440 (4) | C27—H27C | 0.9600 |
C7—H7 | 0.9300 | C27'—H27D | 0.9600 |
C8—C9 | 1.396 (4) | C27'—H27E | 0.9600 |
C8—C12 | 1.409 (3) | C27'—H27F | 0.9600 |
| | | |
N1—Co1—Cl1 | 93.81 (6) | C7—C6—H6 | 119.3 |
N1—Co1—N2 | 77.14 (8) | C8—C7—H7 | 119.4 |
N1—Co1—N4 | 89.16 (8) | C8—C9—H9 | 120.5 |
N2—Co1—Cl1 | 95.74 (6) | C8—C12—C1 | 120.0 (2) |
N2—Co1—N4 | 91.95 (8) | C9—C8—C7 | 123.1 (3) |
N3—Co1—Cl1 | 95.94 (6) | C9—C8—C12 | 118.0 (3) |
N3—Co1—N1 | 92.04 (8) | C9—C10—C11 | 119.5 (3) |
N3—Co1—N2 | 164.56 (8) | C9—C10—H10 | 120.3 |
N3—Co1—N4 | 76.72 (8) | C10—C9—C8 | 119.0 (3) |
N4—Co1—Cl1 | 172.20 (6) | C10—C9—H9 | 120.5 |
O1W—Co1—Cl1 | 91.10 (6) | C10—C11—H11 | 118.5 |
O1W—Co1—N1 | 169.97 (8) | C11—N2—Co1 | 128.6 (2) |
O1W—Co1—N2 | 93.68 (8) | C11—N2—C12 | 117.8 (2) |
O1W—Co1—N3 | 96.15 (8) | C11—C10—H10 | 120.3 |
O1W—Co1—N4 | 87.10 (8) | C12—N2—Co1 | 113.6 (2) |
Co1—O1W—H1W1 | 108 (2) | C12—C8—C7 | 118.9 (3) |
Co1—O1W—H1W2 | 116 (2) | C13—N3—Co1 | 115.5 (2) |
N1—C1—C5 | 122.7 (2) | C13—C17—C16 | 117.6 (2) |
N1—C1—C12 | 117.8 (2) | C13—C17—C18 | 119.5 (2) |
N1—C2—C3 | 122.4 (3) | C14—N3—Co1 | 126.9 (2) |
N1—C2—H2 | 118.8 | C14—N3—C13 | 117.6 (2) |
N2—C11—C10 | 123.0 (3) | C14—C15—H15 | 120.1 |
N2—C11—H11 | 118.5 | C15—C14—H14 | 118.6 |
N2—C12—C1 | 117.3 (2) | C15—C16—C17 | 119.0 (3) |
N2—C12—C8 | 122.7 (2) | C15—C16—H16 | 120.5 |
N3—C13—C17 | 123.2 (2) | C16—C15—C14 | 119.8 (3) |
N3—C13—C24 | 116.7 (2) | C16—C15—H15 | 120.1 |
N3—C14—C15 | 122.8 (3) | C16—C17—C18 | 122.9 (2) |
N3—C14—H14 | 118.6 | C17—C13—C24 | 120.1 (2) |
N4—C23—C22 | 123.2 (3) | C17—C16—H16 | 120.5 |
N4—C23—H23 | 118.4 | C17—C18—H18 | 119.7 |
N4—C24—C13 | 117.9 (2) | C18—C19—C20 | 121.7 (3) |
N4—C24—C20 | 123.0 (2) | C18—C19—H19 | 119.2 |
N5—C25—H25 | 125.6 | C19—C18—C17 | 120.6 (3) |
N5'—C25'—H25' | 123.9 | C19—C18—H18 | 119.7 |
N5'—C26'—H26D | 109.5 | C20—C19—H19 | 119.2 |
N5'—C26'—H26E | 109.5 | C20—C21—H21 | 119.8 |
N5'—C26'—H26F | 109.5 | C20—C24—C13 | 119.1 (2) |
N5'—C27'—H27D | 109.5 | C21—C20—C19 | 124.5 (2) |
N5'—C27'—H27E | 109.5 | C21—C20—C24 | 116.4 (3) |
N5'—C27'—H27F | 109.5 | C21—C22—C23 | 118.8 (2) |
O1—C25—N5 | 108.8 (9) | C21—C22—H22 | 120.6 |
O1—C25—H25 | 125.6 | C22—C21—C20 | 120.4 (2) |
O1'—C25'—N5' | 112.2 (9) | C22—C21—H21 | 119.8 |
O1'—C25'—H25' | 123.9 | C22—C23—H23 | 118.4 |
C1—N1—Co1 | 114.2 (2) | C23—N4—Co1 | 128.8 (2) |
C1—C5—C6 | 119.0 (3) | C23—N4—C24 | 118.2 (2) |
C2—N1—Co1 | 127.5 (2) | C23—C22—H22 | 120.6 |
C2—N1—C1 | 118.3 (2) | C24—N4—Co1 | 113.1 (2) |
C2—C3—H3 | 120.0 | C24—C20—C19 | 119.1 (2) |
C3—C2—H2 | 118.8 | C25—N5—C27 | 110.0 (8) |
C3—C4—C5 | 119.2 (3) | C25'—N5'—C27' | 97.0 (8) |
C3—C4—H4 | 120.4 | C26—N5—C25 | 128.4 (9) |
C4—C3—C2 | 120.0 (3) | C26—N5—C27 | 113.5 (9) |
C4—C3—H3 | 120.0 | C26'—N5'—C25' | 121.2 (9) |
C4—C5—C1 | 117.3 (3) | C26'—N5'—C27' | 129.1 (9) |
C4—C5—C6 | 123.6 (3) | H1W1—O1W—H1W2 | 116 (3) |
C5—C1—C12 | 119.4 (2) | H26D—C26'—H26E | 109.5 |
C5—C4—H4 | 120.4 | H26D—C26'—H26F | 109.5 |
C5—C6—H6 | 119.3 | H26E—C26'—H26F | 109.5 |
C6—C7—C8 | 121.2 (3) | H27D—C27'—H27E | 109.5 |
C6—C7—H7 | 119.4 | H27D—C27'—H27F | 109.5 |
C7—C6—C5 | 121.4 (3) | H27E—C27'—H27F | 109.5 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···Cl2 | 0.84 (1) | 2.35 (2) | 3.131 (2) | 154 (3) |
O1W—H1W2···Cl2i | 0.84 (1) | 2.24 (1) | 3.077 (2) | 172 (3) |
Symmetry code: (i) −x+1, −y+1, −z+1. |