Buy article online - an online subscription or single-article purchase is required to access this article.
metal-organic compounds
The water-coordinated Sn atom in the title compound, [Sn(C2F3O2)(C6H5)3(H2O)]·C18H12N6, forms hydrogen bonds to two of the pyridyl N atoms of the N-heterocycle [OwaterN = 2.841 (4) and 2.826 (4) Å]. The Sn atom shows trans-C3SnO2 trigonal bipyramidal coordination.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802019001/lh6008sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802019001/lh6008Isup2.hkl |
CCDC reference: 200735
Key indicators
- Single-crystal X-ray study
- T = 168 K
- Mean (C-C) = 0.006 Å
- R factor = 0.040
- wR factor = 0.095
- Data-to-parameter ratio = 14.4
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_213 Alert C Atom F3 has ADP max/min Ratio ........... 3.10 prolate PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.850(10) .... 3.00 su-Ratio O1W -H1W2 1.555 1.555 PLAT_736 Alert C H...A Calc 2.00(3), Rep 2.000(10) .... 3.00 su-Ratio H1W1 -N4 1.555 1.555 PLAT_736 Alert C H...A Calc 1.98(3), Rep 1.980(10) .... 3.00 su-Ratio H1W2 -N6 1.555 1.555 General Notes
FORMU_01 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: C38 H29 F3 N6 O3 Sn1 Atom count from _chemical_formula_moiety:
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
4 Alert Level C = Please check
Computing details top
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; 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.
Aquatriphenyl(trifluoroacetato)tin–2,4,6-tris(2-pyridyl)-1,3,5-triazine (1/1) top
Crystal data top
[Sn(C2F3O2)(C6H5)3(H2O)]·C18H12N6 | Z = 2 |
Mr = 793.36 | F(000) = 800 |
Triclinic, P1 | Dx = 1.58 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.567 (1) Å | Cell parameters from 7791 reflections |
b = 11.053 (1) Å | θ = 2.0–26.4° |
c = 15.438 (1) Å | µ = 0.83 mm−1 |
α = 105.559 (2)° | T = 168 K |
β = 97.496 (2)° | Block, light yellow |
γ = 101.637 (2)° | 0.30 × 0.19 × 0.10 mm |
V = 1668.5 (2) Å3 |
Data collection top
Bruker CCD area-detector diffractometer | 6720 independent reflections |
Radiation source: fine-focus sealed tube | 5013 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.063 |
ω scans | θmax = 26.4°, θmin = 2.0° |
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.789, Tmax = 0.922 | k = −13→7 |
21865 measured reflections | l = −19→19 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.095 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.93 | w = 1/[σ2(Fo2) + (0.0525P)2] where P = (Fo2 + 2Fc2)/3 |
6720 reflections | (Δ/σ)max = 0.001 |
468 parameters | Δρmax = 1.43 e Å−3 |
2 restraints | Δρmin = −1.49 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Sn1 | 0.38923 (3) | 0.22641 (3) | 0.23754 (2) | 0.0228 (1) | |
F1 | 0.1034 (4) | 0.5203 (4) | 0.1039 (3) | 0.115 (2) | |
F2 | 0.1592 (4) | 0.3974 (3) | −0.0027 (2) | 0.100 (1) | |
F3 | 0.3001 (4) | 0.5443 (4) | 0.0984 (3) | 0.129 (2) | |
O1 | 0.3140 (3) | 0.3457 (3) | 0.1580 (2) | 0.036 (1) | |
O2 | 0.0983 (3) | 0.3084 (3) | 0.1585 (2) | 0.040 (1) | |
O1w | 0.4850 (3) | 0.1014 (3) | 0.3113 (2) | 0.025 (1) | |
N1 | 0.4141 (3) | 0.1003 (3) | 0.4879 (2) | 0.025 (1) | |
N2 | 0.4552 (3) | 0.1901 (3) | 0.6492 (2) | 0.027 (1) | |
N3 | 0.2566 (3) | 0.0324 (3) | 0.5729 (2) | 0.028 (1) | |
N4 | 0.6520 (3) | 0.2458 (3) | 0.4832 (2) | 0.027 (1) | |
N5 | 0.2105 (3) | 0.0127 (3) | 0.7407 (2) | 0.035 (1) | |
N6 | 0.2619 (3) | −0.0715 (3) | 0.3311 (2) | 0.025 (1) | |
C1 | 0.2914 (4) | 0.2767 (4) | 0.3495 (2) | 0.024 (1) | |
C2 | 0.3618 (4) | 0.3575 (4) | 0.4343 (3) | 0.029 (1) | |
C3 | 0.3026 (4) | 0.3793 (4) | 0.5108 (3) | 0.034 (1) | |
C4 | 0.1724 (4) | 0.3187 (4) | 0.5025 (3) | 0.036 (1) | |
C5 | 0.0998 (4) | 0.2364 (4) | 0.4186 (3) | 0.036 (1) | |
C6 | 0.1595 (4) | 0.2166 (4) | 0.3432 (3) | 0.030 (1) | |
C7 | 0.5824 (3) | 0.3311 (4) | 0.2372 (2) | 0.023 (1) | |
C8 | 0.6907 (4) | 0.2770 (4) | 0.2475 (3) | 0.030 (1) | |
C9 | 0.8146 (4) | 0.3421 (4) | 0.2418 (3) | 0.035 (1) | |
C10 | 0.8333 (4) | 0.4584 (4) | 0.2250 (3) | 0.039 (1) | |
C11 | 0.7284 (4) | 0.5127 (4) | 0.2144 (3) | 0.044 (1) | |
C12 | 0.6042 (4) | 0.4496 (4) | 0.2207 (3) | 0.036 (1) | |
C13 | 0.3007 (4) | 0.0515 (4) | 0.1308 (2) | 0.025 (1) | |
C14 | 0.1646 (4) | 0.0116 (4) | 0.0996 (2) | 0.027 (1) | |
C15 | 0.1069 (4) | −0.1066 (4) | 0.0325 (3) | 0.032 (1) | |
C16 | 0.1846 (4) | −0.1852 (4) | −0.0044 (3) | 0.038 (1) | |
C17 | 0.3190 (5) | −0.1465 (5) | 0.0247 (3) | 0.046 (1) | |
C18 | 0.3775 (4) | −0.0295 (4) | 0.0922 (3) | 0.036 (1) | |
C19 | 0.2008 (4) | 0.3587 (4) | 0.1406 (2) | 0.029 (1) | |
C20 | 0.1906 (4) | 0.4550 (5) | 0.0846 (3) | 0.040 (1) | |
C21 | 0.4868 (3) | 0.1804 (4) | 0.5669 (2) | 0.023 (1) | |
C22 | 0.3411 (4) | 0.1102 (4) | 0.6479 (2) | 0.026 (1) | |
C23 | 0.2985 (3) | 0.0312 (4) | 0.4943 (2) | 0.024 (1) | |
C24 | 0.6146 (3) | 0.2664 (4) | 0.5652 (2) | 0.024 (1) | |
C25 | 0.6907 (4) | 0.3578 (4) | 0.6442 (2) | 0.029 (1) | |
C26 | 0.8113 (4) | 0.4306 (4) | 0.6405 (3) | 0.032 (1) | |
C27 | 0.8525 (4) | 0.4069 (4) | 0.5584 (3) | 0.032 (1) | |
C28 | 0.7706 (4) | 0.3151 (4) | 0.4821 (3) | 0.031 (1) | |
C29 | 0.3091 (4) | 0.1101 (4) | 0.7396 (3) | 0.028 (1) | |
C30 | 0.3818 (4) | 0.2063 (4) | 0.8176 (3) | 0.034 (1) | |
C31 | 0.3500 (4) | 0.2047 (5) | 0.9017 (3) | 0.041 (1) | |
C32 | 0.2506 (4) | 0.1050 (5) | 0.9042 (3) | 0.041 (1) | |
C33 | 0.1847 (4) | 0.0125 (5) | 0.8233 (3) | 0.040 (1) | |
C34 | 0.2097 (4) | −0.0535 (4) | 0.4076 (2) | 0.025 (1) | |
C35 | 0.0792 (4) | −0.1105 (4) | 0.4060 (3) | 0.029 (1) | |
C36 | −0.0004 (4) | −0.1860 (4) | 0.3234 (3) | 0.034 (1) | |
C37 | 0.0522 (4) | −0.2075 (4) | 0.2453 (3) | 0.033 (1) | |
C38 | 0.1839 (4) | −0.1488 (4) | 0.2529 (3) | 0.031 (1) | |
H1w1 | 0.526 (4) | 0.144 (4) | 0.366 (1) | 0.06 (2)* | |
H1w2 | 0.421 (3) | 0.045 (3) | 0.317 (3) | 0.04 (1)* | |
H2 | 0.4520 | 0.3989 | 0.4404 | 0.035* | |
H3 | 0.3520 | 0.4357 | 0.5684 | 0.041* | |
H4 | 0.1320 | 0.3333 | 0.5546 | 0.043* | |
H5 | 0.0100 | 0.1942 | 0.4129 | 0.043* | |
H6 | 0.1095 | 0.1607 | 0.2856 | 0.036* | |
H8 | 0.6790 | 0.1952 | 0.2583 | 0.035* | |
H9 | 0.8873 | 0.3050 | 0.2498 | 0.041* | |
H10 | 0.9184 | 0.5018 | 0.2206 | 0.047* | |
H11 | 0.7412 | 0.5940 | 0.2027 | 0.053* | |
H12 | 0.5327 | 0.4886 | 0.2136 | 0.044* | |
H14 | 0.1106 | 0.0657 | 0.1244 | 0.033* | |
H15 | 0.0139 | −0.1330 | 0.0123 | 0.039* | |
H16 | 0.1452 | −0.2660 | −0.0500 | 0.045* | |
H17 | 0.3724 | −0.2003 | −0.0016 | 0.055* | |
H18 | 0.4704 | −0.0044 | 0.1124 | 0.043* | |
H25 | 0.6603 | 0.3703 | 0.7004 | 0.035* | |
H26 | 0.8644 | 0.4955 | 0.6935 | 0.038* | |
H27 | 0.9364 | 0.4531 | 0.5540 | 0.038* | |
H28 | 0.8003 | 0.3003 | 0.4256 | 0.038* | |
H30 | 0.4521 | 0.2722 | 0.8137 | 0.041* | |
H31 | 0.3959 | 0.2710 | 0.9563 | 0.049* | |
H32 | 0.2277 | 0.1001 | 0.9609 | 0.049* | |
H33 | 0.1164 | −0.0561 | 0.8262 | 0.048* | |
H35 | 0.0455 | −0.0976 | 0.4610 | 0.034* | |
H36 | −0.0909 | −0.2228 | 0.3203 | 0.041* | |
H37 | −0.0002 | −0.2611 | 0.1879 | 0.040* | |
H38 | 0.2206 | −0.1646 | 0.1991 | 0.037* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Sn1 | 0.0210 (1) | 0.0277 (2) | 0.0201 (1) | 0.0036 (1) | 0.0055 (1) | 0.0092 (1) |
F1 | 0.163 (4) | 0.133 (4) | 0.135 (3) | 0.118 (3) | 0.086 (3) | 0.095 (3) |
F2 | 0.194 (4) | 0.077 (3) | 0.036 (2) | 0.044 (3) | 0.012 (2) | 0.026 (2) |
F3 | 0.083 (3) | 0.111 (3) | 0.201 (5) | −0.025 (2) | −0.036 (3) | 0.126 (3) |
O1 | 0.031 (2) | 0.045 (2) | 0.037 (2) | 0.010 (1) | 0.006 (1) | 0.023 (1) |
O2 | 0.028 (2) | 0.047 (2) | 0.043 (2) | 0.006 (1) | 0.005 (1) | 0.014 (2) |
O1w | 0.025 (2) | 0.029 (2) | 0.024 (2) | 0.004 (1) | 0.005 (1) | 0.013 (1) |
N1 | 0.026 (2) | 0.025 (2) | 0.024 (2) | 0.004 (1) | 0.005 (1) | 0.011 (1) |
N2 | 0.030 (2) | 0.028 (2) | 0.025 (2) | 0.008 (2) | 0.008 (1) | 0.011 (1) |
N3 | 0.031 (2) | 0.031 (2) | 0.025 (2) | 0.008 (2) | 0.010 (1) | 0.013 (1) |
N4 | 0.026 (2) | 0.032 (2) | 0.024 (2) | 0.006 (1) | 0.005 (1) | 0.013 (1) |
N5 | 0.036 (2) | 0.044 (2) | 0.032 (2) | 0.012 (2) | 0.015 (2) | 0.019 (2) |
N6 | 0.029 (2) | 0.024 (2) | 0.024 (2) | 0.005 (1) | 0.005 (1) | 0.010 (1) |
C1 | 0.029 (2) | 0.023 (2) | 0.022 (2) | 0.008 (2) | 0.005 (2) | 0.009 (2) |
C2 | 0.032 (2) | 0.028 (2) | 0.029 (2) | 0.008 (2) | 0.007 (2) | 0.011 (2) |
C3 | 0.052 (3) | 0.030 (2) | 0.022 (2) | 0.017 (2) | 0.009 (2) | 0.006 (2) |
C4 | 0.054 (3) | 0.039 (3) | 0.031 (2) | 0.024 (2) | 0.026 (2) | 0.020 (2) |
C5 | 0.032 (2) | 0.043 (3) | 0.041 (3) | 0.014 (2) | 0.019 (2) | 0.021 (2) |
C6 | 0.030 (2) | 0.034 (2) | 0.025 (2) | 0.008 (2) | 0.005 (2) | 0.009 (2) |
C7 | 0.026 (2) | 0.024 (2) | 0.018 (2) | 0.003 (2) | 0.004 (2) | 0.005 (2) |
C8 | 0.033 (2) | 0.029 (2) | 0.031 (2) | 0.007 (2) | 0.010 (2) | 0.016 (2) |
C9 | 0.022 (2) | 0.046 (3) | 0.039 (2) | 0.010 (2) | 0.008 (2) | 0.016 (2) |
C10 | 0.027 (2) | 0.040 (3) | 0.047 (3) | −0.003 (2) | 0.007 (2) | 0.017 (2) |
C11 | 0.033 (2) | 0.032 (3) | 0.069 (3) | −0.001 (2) | 0.004 (2) | 0.027 (2) |
C12 | 0.029 (2) | 0.029 (2) | 0.050 (3) | 0.006 (2) | 0.004 (2) | 0.014 (2) |
C13 | 0.027 (2) | 0.032 (2) | 0.017 (2) | 0.004 (2) | 0.006 (2) | 0.010 (2) |
C14 | 0.030 (2) | 0.033 (2) | 0.021 (2) | 0.007 (2) | 0.007 (2) | 0.011 (2) |
C15 | 0.032 (2) | 0.036 (3) | 0.024 (2) | 0.001 (2) | 0.000 (2) | 0.010 (2) |
C16 | 0.051 (3) | 0.032 (3) | 0.023 (2) | 0.006 (2) | 0.001 (2) | 0.001 (2) |
C17 | 0.050 (3) | 0.047 (3) | 0.037 (3 | 0.020 (2) | 0.010 (2) | −0.002 (2) |
C18 | 0.033 (2) | 0.046 (3) | 0.026 (2) | 0.010 (2) | 0.008 (2) | 0.004 (2) |
C19 | 0.028 (2) | 0.032 (2) | 0.017 (2) | −0.001 (2) | −0.001 (2) | 0.002 (2) |
C20 | 0.036 (2) | 0.048 (3) | 0.040 (3) | 0.014 (2) | 0.002 (2) | 0.019 (2) |
C21 | 0.028 (2) | 0.023 (2) | 0.022 (2) | 0.009 (2) | 0.005 (2) | 0.009 (2) |
C22 | 0.034 (2) | 0.027 (2) | 0.025 (2) | 0.015 (2) | 0.010 (2) | 0.013 (2) |
C23 | 0.028 (2) | 0.022 (2) | 0.025 (2) | 0.008 (2) | 0.008 (2) | 0.010 (2) |
C24 | 0.024 (2) | 0.026 (2) | 0.028 (2) | 0.011 (2) | 0.004 (2) | 0.015 (2) |
C25 | 0.034 (2) | 0.033 (2) | 0.022 (2) | 0.008 (2) | 0.007 (2) | 0.010 (2) |
C26 | 0.028 (2) | 0.030 (2) | 0.033 (2) | 0.003 (2) | −0.002 (2) | 0.009 (2) |
C27 | 0.022 (2) | 0.036 (3) | 0.040 (2) | 0.002 (2) | 0.003 (2) | 0.020 (2) |
C28 | 0.026 (2) | 0.045 (3) | 0.027 (2) | 0.009 (2) | 0.007 (2) | 0.018 (2) |
C29 | 0.032 (2) | 0.035 (2) | 0.026 (2) | 0.015 (2) | 0.011 (2) | 0.015 (2) |
C30 | 0.040 (2) | 0.040 (3) | 0.026 (2) | 0.013 (2) | 0.011 (2) | 0.014 (2) |
C31 | 0.053 (3) | 0.049 (3) | 0.023 (2) | 0.018 (2) | 0.010 (2) | 0.010 (2) |
C32 | 0.048 (3) | 0.063 (3) | 0.026 (2) | 0.023 (2) | 0.018 (2) | 0.025 (2) |
C33 | 0.039 (2) | 0.056 (3) | 0.037 (3) | 0.016 (2) | 0.018 (2) | 0.028 (2) |
C34 | 0.029 (2) | 0.022 (2) | 0.025 (2) | 0.006 (2) | 0.005 (2) | 0.011 (2) |
C35 | 0.031 (2) | 0.028 (2) | 0.030 (2) | 0.007 (2) | 0.009 (2) | 0.014 (2) |
C36 | 0.028 (2) | 0.033 (2) | 0.041 (2) | 0.000 (2) | 0.002 (2) | 0.017 (2) |
C37 | 0.038 (2) | 0.028 (2) | 0.028 (2) | 0.001 (2) | −0.004 (2) | 0.012 (2) |
C38 | 0.043 (2) | 0.030 (2) | 0.022 (2) | 0.008 (2) | 0.006 (2) | 0.013 (2) |
Geometric parameters (Å, º) top
Sn1—C1 | 2.132 (4) | C23—C34 | 1.482 (5) |
Sn1—C7 | 2.135 (3) | C24—C25 | 1.382 (5) |
Sn1—C13 | 2.118 (4) | C25—C26 | 1.380 (5) |
Sn1—O1 | 2.217 (3) | C26—C27 | 1.370 (5) |
Sn1—O1w | 2.311 (3) | C27—C28 | 1.380 (5) |
F1—C20 | 1.297 (5) | C29—C30 | 1.384 (5) |
F2—C20 | 1.292 (5) | C30—C31 | 1.386 (5) |
F3—C20 | 1.312 (5) | C31—C32 | 1.373 (6) |
O1—C19 | 1.237 (5) | C32—C33 | 1.375 (6) |
O2—C19 | 1.215 (4) | C34—C35 | 1.390 (5) |
N1—C21 | 1.328 (4) | C35—C36 | 1.377 (5) |
N1—C23 | 1.334 (4) | C36—C37 | 1.376 (5) |
N2—C22 | 1.338 (5) | C37—C38 | 1.387 (5) |
N2—C21 | 1.338 (4) | O1w—H1w1 | 0.85 (1) |
N3—C22 | 1.329 (5) | O1w—H1w2 | 0.85 (1) |
N3—C23 | 1.341 (4) | C2—H2 | 0.9500 |
N4—C28 | 1.335 (5) | C3—H3 | 0.9500 |
N4—C24 | 1.349 (4) | C4—H4 | 0.9500 |
N5—C33 | 1.340 (5) | C5—H5 | 0.9500 |
N5—C29 | 1.344 (5) | C6—H6 | 0.9500 |
N6—C38 | 1.331 (5) | C8—H8 | 0.9500 |
N6—C34 | 1.351 (4) | C9—H9 | 0.9500 |
C1—C2 | 1.384 (5) | C10—H10 | 0.9500 |
C1—C6 | 1.397 (5) | C11—H11 | 0.9500 |
C2—C3 | 1.395 (5) | C12—H12 | 0.9500 |
C3—C4 | 1.377 (6) | C14—H14 | 0.9500 |
C4—C5 | 1.386 (6) | C15—H15 | 0.9500 |
C5—C6 | 1.383 (5) | C16—H16 | 0.9500 |
C7—C12 | 1.381 (5) | C17—H17 | 0.9500 |
C7—C8 | 1.404 (5) | C18—H18 | 0.9500 |
C8—C9 | 1.387 (5) | C25—H25 | 0.9500 |
C9—C10 | 1.360 (6) | C26—H26 | 0.9500 |
C10—C11 | 1.375 (6) | C27—H27 | 0.9500 |
C11—C12 | 1.386 (5) | C28—H28 | 0.9500 |
C13—C14 | 1.395 (5) | C30—H30 | 0.9500 |
C13—C18 | 1.395 (5) | C31—H31 | 0.9500 |
C14—C15 | 1.392 (5) | C32—H32 | 0.9500 |
C15—C16 | 1.378 (6) | C33—H33 | 0.9500 |
C16—C17 | 1.375 (6) | C35—H35 | 0.9500 |
C17—C18 | 1.389 (6) | C36—H36 | 0.9500 |
C19—C20 | 1.552 (6) | C37—H37 | 0.9500 |
C21—C24 | 1.495 (5) | C38—H38 | 0.9500 |
C22—C29 | 1.497 (5) | ||
C1—Sn1—C13 | 118.1 (1) | C29—C30—C31 | 118.6 (4) |
C1—Sn1—C7 | 122.7 (1) | C32—C31—C30 | 118.5 (4) |
C1—Sn1—O1 | 97.5 (1) | C31—C32—C33 | 118.9 (4) |
C1—Sn1—O1w | 88.3 (1) | N5—C33—C32 | 124.2 (4) |
C7—Sn1—C13 | 118.8 (1) | N6—C34—C35 | 122.3 (3) |
C7—Sn1—O1 | 86.8 (1) | N6—C34—C23 | 116.7 (3) |
C7—Sn1—O1w | 88.4 (1) | C35—C34—C23 | 121.0 (3) |
C13—Sn1—O1 | 92.6 (1) | C36—C35—C34 | 118.9 (4) |
C13—Sn1—O1w | 86.3 (1) | C37—C36—C35 | 119.4 (4) |
O1—Sn1—O1w | 173.9 (1) | C36—C37—C38 | 118.2 (4) |
C19—O1—Sn1 | 129.2 (3) | N6—C38—C37 | 123.7 (4) |
C21—N1—C23 | 114.9 (3) | Sn1—O1w—H1w1 | 113 (3) |
C22—N2—C21 | 114.8 (3) | Sn1—O1w—H1w2 | 105 (3) |
C22—N3—C23 | 114.4 (3) | H1w1—O1w—H1w2 | 106 (4) |
C28—N4—C24 | 116.5 (3) | C1—C2—H2 | 119.5 |
C33—N5—C29 | 116.1 (4) | C3—C2—H2 | 119.5 |
C38—N6—C34 | 117.5 (3) | C4—C3—H3 | 120.1 |
C2—C1—C6 | 117.9 (3) | C2—C3—H3 | 120.1 |
C2—C1—Sn1 | 120.4 (3) | C3—C4—H4 | 119.8 |
C6—C1—Sn1 | 121.2 (3) | C5—C4—H4 | 119.8 |
C1—C2—C3 | 121.1 (4) | C6—C5—H5 | 120.4 |
C4—C3—C2 | 119.8 (4) | C4—C5—H5 | 120.4 |
C3—C4—C5 | 120.4 (4) | C5—C6—H6 | 119.1 |
C6—C5—C4 | 119.2 (4) | C1—C6—H6 | 119.1 |
C5—C6—C1 | 121.7 (4) | C9—C8—H8 | 119.8 |
C12—C7—C8 | 117.6 (3) | C7—C8—H8 | 119.8 |
C12—C7—Sn1 | 121.5 (3) | C10—C9—H9 | 119.6 |
C8—C7—Sn1 | 120.7 (3) | C8—C9—H9 | 119.6 |
C9—C8—C7 | 120.5 (4) | C9—C10—H10 | 120.2 |
C10—C9—C8 | 120.8 (4) | C11—C10—H10 | 120.2 |
C9—C10—C11 | 119.6 (4) | C10—C11—H11 | 119.8 |
C10—C11—C12 | 120.4 (4) | C12—C11—H11 | 119.8 |
C7—C12—C11 | 121.1 (4) | C7—C12—H12 | 119.4 |
C14—C13—C18 | 118.2 (3) | C11—C12—H12 | 119.4 |
C14—C13—Sn1 | 121.3 (3) | C15—C14—H14 | 119.6 |
C18—C13—Sn1 | 120.5 (3) | C13—C14—H14 | 119.6 |
C15—C14—C13 | 120.9 (4) | C16—C15—H15 | 120.0 |
C16—C15—C14 | 120.0 (4) | C14—C15—H15 | 120.0 |
C17—C16—C15 | 119.9 (4) | C17—C16—H16 | 120.0 |
C16—C17—C18 | 120.6 (4) | C15—C16—H16 | 120.0 |
C17—C18—C13 | 120.5 (4) | C16—C17—H17 | 119.7 |
O2—C19—O1 | 131.3 (4) | C18—C17—H17 | 119.7 |
O2—C19—C20 | 115.8 (4) | C17—C18—H18 | 119.7 |
O1—C19—C20 | 112.9 (3) | C13—C18—H18 | 119.7 |
F2—C20—F1 | 106.1 (4) | C26—C25—H25 | 120.4 |
F2—C20—F3 | 106.4 (4) | C24—C25—H25 | 120.4 |
F1—C20—F3 | 104.1 (5) | C27—C26—H26 | 120.9 |
F2—C20—C19 | 112.4 (4) | C25—C26—H26 | 120.9 |
F1—C20—C19 | 113.5 (4) | C26—C27—H27 | 120.4 |
F3—C20—C19 | 113.6 (3) | C28—C27—H27 | 120.4 |
N1—C21—N2 | 125.1 (3) | N4—C28—H28 | 118.1 |
N1—C21—C24 | 118.3 (3) | C27—C28—H28 | 118.1 |
N2—C21—C24 | 116.6 (3) | C29—C30—H30 | 120.7 |
N3—C22—N2 | 125.3 (3) | C31—C30—H30 | 120.7 |
N3—C22—C29 | 118.7 (3) | C32—C31—H31 | 120.7 |
N2—C22—C29 | 116.0 (3) | C30—C31—H31 | 120.7 |
N1—C23—N3 | 125.3 (3) | C31—C32—H32 | 120.6 |
N1—C23—C34 | 117.1 (3) | C33—C32—H32 | 120.6 |
N3—C23—C34 | 117.6 (3) | N5—C33—H33 | 117.9 |
N4—C24—C25 | 122.9 (3) | C32—C33—H33 | 117.9 |
N4—C24—C21 | 115.9 (3) | C36—C35—H35 | 120.5 |
C25—C24—C21 | 121.1 (3) | C34—C35—H35 | 120.5 |
C26—C25—C24 | 119.3 (3) | C37—C36—H36 | 120.3 |
C27—C26—C25 | 118.3 (4) | C35—C36—H36 | 120.3 |
C26—C27—C28 | 119.2 (4) | C36—C37—H37 | 120.9 |
N4—C28—C27 | 123.7 (4) | C38—C37—H37 | 120.9 |
N5—C29—C30 | 123.6 (3) | N6—C38—H38 | 118.1 |
N5—C29—C22 | 116.7 (3) | C37—C38—H38 | 118.1 |
C30—C29—C22 | 119.6 (4) | ||
C13—Sn1—O1—C19 | 74.2 (3) | O1—C19—C20—F2 | 93.0 (5) |
C1—Sn1—O1—C19 | −44.6 (3) | O2—C19—C20—F1 | 34.4 (6) |
C7—Sn1—O1—C19 | −167.2 (3) | O1—C19—C20—F1 | −146.6 (4) |
C13—Sn1—C1—C2 | 155.5 (3) | O2—C19—C20—F3 | 153.1 (4) |
C7—Sn1—C1—C2 | −16.4 (4) | O1—C19—C20—F3 | −27.9 (6) |
O1—Sn1—C1—C2 | −107.4 (3) | C23—N1—C21—N2 | 3.6 (6) |
O1w—Sn1—C1—C2 | 70.6 (3) | C23—N1—C21—C24 | −176.9 (3) |
C13—Sn1—C1—C6 | −16.0 (4) | C22—N2—C21—N1 | 0.4 (6) |
C7—Sn1—C1—C6 | 172.1 (3) | C22—N2—C21—C24 | −179.0 (3) |
O1—Sn1—C1—C6 | 81.0 (3) | C23—N3—C22—N2 | 5.0 (6) |
O1w—Sn1—C1—C6 | −100.9 (3) | C23—N3—C22—C29 | −174.7 (3) |
C6—C1—C2—C3 | −0.6 (6) | C21—N2—C22—N3 | −5.1 (6) |
Sn1—C1—C2—C3 | −172.4 (3) | C21—N2—C22—C29 | 174.6 (3) |
C1—C2—C3—C4 | 0.6 (6) | C21—N1—C23—N3 | −3.8 (6) |
C2—C3—C4—C5 | −0.1 (6) | C21—N1—C23—C34 | 176.1 (3) |
C3—C4—C5—C6 | −0.4 (6) | C22—N3—C23—N1 | −0.2 (6) |
C4—C5—C6—C1 | 0.4 (6) | C22—N3—C23—C34 | 179.9 (3) |
C2—C1—C6—C5 | 0.1 (6) | C28—N4—C24—C25 | 2.7 (5) |
Sn1—C1—C6—C5 | 171.8 (3) | C28—N4—C24—C21 | −175.0 (3) |
C13—Sn1—C7—C12 | 111.2 (3) | N1—C21—C24—N4 | −6.4 (5) |
C1—Sn1—C7—C12 | −77.0 (3) | N2—C21—C24—N4 | 173.1 (3) |
O1—Sn1—C7—C12 | 19.9 (3) | N1—C21—C24—C25 | 175.8 (3) |
O1w—Sn1—C7—C12 | −163.9 (3) | N2—C21—C24—C25 | −4.7 (5) |
C13—Sn1—C7—C8 | −64.3 (3) | N4—C24—C25—C26 | −1.0 (6) |
C1—Sn1—C7—C8 | 107.5 (3) | C21—C24—C25—C26 | 176.6 (4) |
O1—Sn1—C7—C8 | −155.6 (3) | C24—C25—C26—C27 | −1.6 (6) |
O1w—Sn1—C7—C8 | 20.6 (3) | C25—C26—C27—C28 | 2.3 (6) |
C12—C7—C8—C9 | 0.5 (6) | C24—N4—C28—C27 | −1.9 (6) |
Sn1—C7—C8—C9 | 176.2 (3) | C26—C27—C28—N4 | −0.5 (6) |
C7—C8—C9—C10 | −0.9 (6) | C33—N5—C29—C30 | −0.1 (6) |
C8—C9—C10—C11 | 0.7 (6) | C33—N5—C29—C22 | 178.8 (4) |
C9—C10—C11—C12 | 0.0 (7) | N3—C22—C29—N5 | 13.2 (5) |
C8—C7—C12—C11 | 0.1 (6) | N2—C22—C29—N5 | −166.5 (3) |
Sn1—C7—C12—C11 | −175.5 (3) | N3—C22—C29—C30 | −167.8 (4) |
C10—C11—C12—C7 | −0.4 (7) | N2—C22—C29—C30 | 12.5 (5) |
C1—Sn1—C13—C14 | 39.1 (3) | N5—C29—C30—C31 | −1.5 (6) |
C7—Sn1—C13—C14 | −148.7 (3) | C22—C29—C30—C31 | 179.6 (4) |
O1—Sn1—C13—C14 | −60.9 (3) | C29—C30—C31—C32 | 2.2 (6) |
O1w—Sn1—C13—C14 | 125.1 (3) | C30—C31—C32—C33 | −1.4 (7) |
C1—Sn1—C13—C18 | −138.4 (3) | C29—N5—C33—C32 | 1.1 (6) |
C7—Sn1—C13—C18 | 33.8 (4) | C31—C32—C33—N5 | −0.3 (7) |
O1—Sn1—C13—C18 | 121.7 (3) | C38—N6—C34—C35 | −1.2 (5) |
O1w—Sn1—C13—C18 | −52.3 (3) | C38—N6—C34—C23 | 179.0 (3) |
C18—C13—C14—C15 | 0.7 (5) | N1—C23—C34—N6 | 11.5 (5) |
Sn1—C13—C14—C15 | −176.8 (3) | N3—C23—C34—N6 | −168.6 (3) |
C13—C14—C15—C16 | −0.6 (6) | N1—C23—C34—C35 | −168.3 (3) |
C14—C15—C16—C17 | −0.3 (6) | N3—C23—C34—C35 | 11.6 (5) |
C15—C16—C17—C18 | 1.0 (7) | N6—C34—C35—C36 | −1.3 (6) |
C16—C17—C18—C13 | −0.9 (7) | C23—C34—C35—C36 | 178.5 (4) |
C14—C13—C18—C17 | 0.0 (6) | C34—C35—C36—C37 | 2.7 (6) |
Sn1—C13—C18—C17 | 177.5 (3) | C35—C36—C37—C38 | −1.7 (6) |
Sn1—O1—C19—O2 | −2.9 (7) | C34—N6—C38—C37 | 2.3 (6) |
Sn1—O1—C19—C20 | 178.4 (2) | C36—C37—C38—N6 | −0.9 (6) |
O2—C19—C20—F2 | −85.9 (5) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···N4 | 0.85 (1) | 2.00 (1) | 2.841 (4) | 170 (4) |
O1w—H1w2···N6 | 0.85 (1) | 1.98 (1) | 2.826 (4) | 174 (4) |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register