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The title compound, [Sn2(C6H5)6(BHO3)]·C7H8 or (Ph3SnO)2B(OH)·C7H8, is an unexpected diester produced during an attempted recrystallization of (Ph3Sn)3B3O3. A planar central B atom is coordinated to two Ph3Sn groups through ester linkages, and to a hydroxide group.
Supporting information
CCDC reference: 180764
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.009 Å
- H-atom completeness 80%
- Disorder in solvent or counterion
- R factor = 0.033
- wR factor = 0.078
- Data-to-parameter ratio = 11.2
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level A:
REFLT_03
From the CIF: _diffrn_reflns_theta_max 24.84
From the CIF: _reflns_number_total 5411
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 6661
Completeness (_total/calc) 81.23%
Alert A: < 85% complete (theta max?)
Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ....................... 36.00 Perc.
General Notes
FORMU_01 There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C43 H39 B1 O3 Sn2
Atom count from the _atom_site data: C43 H31 B1 O3 Sn2
CELLZ_01
From the CIF: _cell_formula_units_Z 8
From the CIF: _chemical_formula_sum C43 H39 B O3 Sn2
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 344.00 344.00 0.00
H 312.00 248.00 64.00
B 8.00 8.00 0.00
O 24.00 24.00 0.00
Sn 16.00 16.00 0.00
Difference between formula and atom_site contents detected.
WARNING: H atoms missing from atom site list. Is this intentional?
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: MADNES (Pflugrath & Messerschmidt, 1989); cell refinement: REFINE in MADNES; data reduction: MADNES; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1990); software used to prepare material for publication: SHELXL97.
Crystal data top
[Sn3(C6H5)6(BHO3)]·C7H8 | F(000) = 3408 |
Mr = 851.93 | Dx = 1.474 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71069 Å |
a = 18.344 (3) Å | Cell parameters from 250 reflections |
b = 19.129 (6) Å | θ = 1.9–24.8° |
c = 22.252 (5) Å | µ = 1.34 mm−1 |
β = 100.50 (3)° | T = 150 K |
V = 7678 (3) Å3 | Parallelepiped, colourless |
Z = 8 | 0.22 × 0.2 × 0.08 mm |
Data collection top
Nonius FAST TV area-detector diffractometer | 3152 reflections with I > 2σ(I) |
φ and ω scans (Darr et al, 1993) | Rint = 0.061 |
Absorption correction: part of the refinement model (ΔF) (DIFABS; Walker & Stuart, 1983) | θmax = 24.8°, θmin = 1.9° |
Tmin = 0.795, Tmax = 0.900 | h = −20→21 |
14161 measured reflections | k = −20→22 |
5411 independent reflections | l = −16→26 |
Refinement top
Refinement on F2 | 78 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.033 | w = 1/[σ2(Fo2) + (0.029P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.078 | (Δ/σ)max = 0.001 |
S = 0.88 | Δρmax = 0.87 e Å−3 |
5411 reflections | Δρmin = −0.50 e Å−3 |
481 parameters | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Sn1 | 0.356546 (16) | 0.25210 (2) | 0.410033 (14) | 0.02550 (11) | |
Sn2 | 0.624654 (16) | 0.25104 (2) | 0.402890 (14) | 0.02675 (11) | |
O1 | 0.45949 (16) | 0.25354 (18) | 0.39224 (14) | 0.0292 (7) | |
O2 | 0.54610 (16) | 0.25078 (18) | 0.32597 (14) | 0.0278 (7) | |
O3 | 0.41515 (16) | 0.2539 (2) | 0.28627 (14) | 0.0329 (8) | |
H3 | 0.4312 | 0.2526 | 0.2542 | 0.049* | |
B1 | 0.4728 (3) | 0.2535 (3) | 0.3344 (3) | 0.0257 (12) | |
C1 | 0.3078 (3) | 0.1549 (3) | 0.3791 (3) | 0.0272 (14) | |
C2 | 0.3471 (3) | 0.1077 (3) | 0.3505 (3) | 0.0429 (16) | |
H2 | 0.3951 | 0.1182 | 0.3455 | 0.051* | |
C3 | 0.3145 (4) | 0.0437 (3) | 0.3287 (3) | 0.0523 (18) | |
H3A | 0.341 | 0.012 | 0.3094 | 0.063* | |
C4 | 0.2423 (4) | 0.0280 (3) | 0.3362 (3) | 0.061 (2) | |
H4 | 0.2203 | −0.014 | 0.3216 | 0.073* | |
C5 | 0.2049 (4) | 0.0742 (3) | 0.3649 (3) | 0.065 (2) | |
H5 | 0.157 | 0.0638 | 0.3703 | 0.078* | |
C6 | 0.2373 (3) | 0.1373 (3) | 0.3866 (3) | 0.0518 (18) | |
H6 | 0.2107 | 0.1682 | 0.4066 | 0.062* | |
C7 | 0.2970 (3) | 0.3410 (3) | 0.3705 (3) | 0.0282 (15) | |
C8 | 0.2857 (3) | 0.3984 (3) | 0.4064 (3) | 0.0440 (16) | |
H8 | 0.3071 | 0.3991 | 0.4476 | 0.053* | |
C9 | 0.2428 (4) | 0.4545 (3) | 0.3812 (3) | 0.0553 (19) | |
H9 | 0.2349 | 0.492 | 0.4059 | 0.066* | |
C10 | 0.2120 (4) | 0.4553 (3) | 0.3206 (3) | 0.056 (2) | |
H10 | 0.1847 | 0.4937 | 0.3036 | 0.067* | |
C11 | 0.2219 (3) | 0.3977 (3) | 0.2842 (3) | 0.0454 (16) | |
H11 | 0.1998 | 0.397 | 0.2431 | 0.054* | |
C12 | 0.2644 (3) | 0.3418 (3) | 0.3094 (3) | 0.0388 (15) | |
H12 | 0.2713 | 0.3039 | 0.2848 | 0.047* | |
C13 | 0.3853 (2) | 0.2566 (3) | 0.5074 (2) | 0.0315 (13) | |
C14 | 0.3632 (3) | 0.2055 (3) | 0.5435 (3) | 0.0415 (16) | |
H14 | 0.3315 | 0.1702 | 0.5258 | 0.05* | |
C15 | 0.3880 (3) | 0.2063 (4) | 0.6064 (3) | 0.0526 (18) | |
H15 | 0.3729 | 0.1713 | 0.6304 | 0.063* | |
C16 | 0.4338 (3) | 0.2574 (4) | 0.6332 (3) | 0.0540 (17) | |
H16 | 0.4497 | 0.2573 | 0.6753 | 0.065* | |
C17 | 0.4572 (4) | 0.3101 (4) | 0.5978 (3) | 0.0581 (19) | |
H17 | 0.4884 | 0.3455 | 0.616 | 0.07* | |
C18 | 0.4332 (3) | 0.3090 (3) | 0.5351 (3) | 0.0436 (16) | |
H18 | 0.4491 | 0.3435 | 0.5111 | 0.052* | |
C19 | 0.6149 (3) | 0.3453 (3) | 0.4508 (3) | 0.0298 (15) | |
C20 | 0.6237 (3) | 0.3473 (3) | 0.5120 (3) | 0.0426 (16) | |
H20 | 0.6365 | 0.3064 | 0.534 | 0.051* | |
C21 | 0.6143 (3) | 0.4087 (4) | 0.5442 (3) | 0.0581 (19) | |
H21 | 0.6226 | 0.4081 | 0.5866 | 0.07* | |
C22 | 0.5935 (4) | 0.4679 (4) | 0.5141 (4) | 0.060 (2) | |
H22 | 0.5872 | 0.5084 | 0.5358 | 0.072* | |
C23 | 0.5813 (4) | 0.4694 (3) | 0.4510 (4) | 0.075 (3) | |
H23 | 0.5662 | 0.5105 | 0.43 | 0.09* | |
C24 | 0.5920 (4) | 0.4081 (3) | 0.4191 (3) | 0.064 (2) | |
H24 | 0.584 | 0.4086 | 0.3766 | 0.077* | |
C25 | 0.6159 (3) | 0.1597 (3) | 0.4566 (3) | 0.0316 (16) | |
C26 | 0.5552 (4) | 0.1492 (3) | 0.4847 (3) | 0.0533 (18) | |
H26 | 0.5166 | 0.1815 | 0.4799 | 0.064* | |
C27 | 0.5529 (4) | 0.0893 (4) | 0.5204 (3) | 0.066 (2) | |
H27 | 0.5114 | 0.0813 | 0.5381 | 0.08* | |
C28 | 0.6094 (4) | 0.0427 (4) | 0.5300 (3) | 0.065 (2) | |
H28 | 0.6069 | 0.0035 | 0.5543 | 0.078* | |
C29 | 0.6698 (4) | 0.0536 (3) | 0.5039 (3) | 0.060 (2) | |
H29 | 0.7089 | 0.0219 | 0.5105 | 0.072* | |
C30 | 0.6739 (3) | 0.1132 (3) | 0.4664 (3) | 0.0431 (16) | |
H30 | 0.7154 | 0.1206 | 0.4486 | 0.052* | |
C31 | 0.7215 (2) | 0.2452 (3) | 0.3624 (2) | 0.0262 (11) | |
C32 | 0.7799 (3) | 0.2909 (3) | 0.3758 (3) | 0.0420 (16) | |
H32 | 0.7769 | 0.3281 | 0.4022 | 0.05* | |
C33 | 0.8436 (3) | 0.2829 (4) | 0.3504 (3) | 0.0546 (18) | |
H33 | 0.8834 | 0.3133 | 0.3611 | 0.066* | |
C34 | 0.8473 (3) | 0.2301 (3) | 0.3098 (3) | 0.057 (2) | |
H34 | 0.8893 | 0.2253 | 0.2923 | 0.069* | |
C35 | 0.7888 (3) | 0.1833 (3) | 0.2944 (3) | 0.0496 (17) | |
H35 | 0.7914 | 0.1473 | 0.2667 | 0.06* | |
C36 | 0.7274 (3) | 0.1911 (3) | 0.3207 (3) | 0.0411 (16) | |
H36 | 0.6883 | 0.1597 | 0.3107 | 0.049* | |
C01 | 0.5 | −0.0602 (6) | 0.25 | 0.079 (4) | |
C02 | 0.5058 (8) | −0.0596 (8) | 0.3132 (8) | 0.073 (5) | 0.5 |
C03 | 0.5272 (4) | 0.0037 (5) | 0.3490 (4) | 0.085 (3) | |
C04 | 0.5253 (7) | 0.0655 (7) | 0.3120 (7) | 0.054 (4) | 0.5 |
C05 | 0.5 | 0.0646 (5) | 0.25 | 0.059 (3) | |
C06 | 0.5118 (7) | 0.0032 (7) | 0.2847 (6) | 0.053 (4) | 0.5 |
C07 | 0.4719 (8) | 0.4835 (7) | 0.2735 (6) | 0.053 (4) | 0.5 |
C08 | 0.5 | 0.4331 (6) | 0.25 | 0.081 (4) | |
C09 | 0.4274 (12) | 0.4410 (10) | 0.2848 (10) | 0.088 (7) | 0.5 |
C010 | 0.5 | 0.5567 (6) | 0.25 | 0.088 (4) | |
C011 | 0.4139 (13) | 0.4706 (13) | 0.3056 (11) | 0.090 (7) | 0.5 |
C012 | 0.4112 (11) | 0.5162 (11) | 0.2955 (9) | 0.087 (6) | 0.5 |
C013 | 0.4532 (10) | 0.5655 (9) | 0.2761 (8) | 0.075 (5) | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sn1 | 0.02470 (19) | 0.03130 (19) | 0.0218 (2) | −0.0010 (2) | 0.00778 (14) | 0.0000 (2) |
Sn2 | 0.02591 (19) | 0.03333 (19) | 0.0214 (2) | −0.0003 (2) | 0.00538 (15) | −0.0001 (2) |
O1 | 0.0257 (17) | 0.0415 (18) | 0.0221 (18) | −0.003 (2) | 0.0086 (14) | 0.001 (2) |
O2 | 0.0220 (17) | 0.0406 (17) | 0.0217 (18) | 0.001 (2) | 0.0063 (14) | 0.006 (2) |
O3 | 0.0252 (18) | 0.056 (2) | 0.0186 (18) | 0.001 (2) | 0.0073 (15) | 0.001 (3) |
B1 | 0.030 (3) | 0.022 (3) | 0.027 (3) | −0.005 (4) | 0.009 (3) | 0.000 (4) |
C1 | 0.029 (4) | 0.028 (3) | 0.027 (4) | 0.003 (3) | 0.011 (3) | 0.001 (3) |
C2 | 0.042 (4) | 0.040 (3) | 0.045 (4) | −0.008 (3) | 0.005 (3) | −0.002 (3) |
C3 | 0.071 (5) | 0.039 (4) | 0.048 (5) | 0.008 (3) | 0.012 (4) | −0.004 (3) |
C4 | 0.073 (6) | 0.046 (4) | 0.062 (6) | −0.025 (4) | 0.006 (5) | −0.002 (4) |
C5 | 0.049 (5) | 0.063 (5) | 0.088 (7) | −0.022 (4) | 0.025 (5) | −0.018 (5) |
C6 | 0.051 (4) | 0.051 (4) | 0.056 (5) | −0.008 (3) | 0.017 (4) | −0.013 (4) |
C7 | 0.033 (4) | 0.030 (3) | 0.021 (4) | −0.002 (3) | 0.002 (3) | −0.003 (3) |
C8 | 0.044 (4) | 0.048 (4) | 0.039 (4) | 0.000 (3) | 0.003 (3) | −0.002 (3) |
C9 | 0.069 (5) | 0.042 (4) | 0.058 (5) | 0.015 (3) | 0.018 (4) | −0.012 (4) |
C10 | 0.083 (6) | 0.039 (4) | 0.048 (5) | 0.020 (3) | 0.020 (5) | 0.006 (4) |
C11 | 0.059 (4) | 0.043 (4) | 0.034 (4) | 0.008 (3) | 0.010 (3) | 0.001 (3) |
C12 | 0.048 (4) | 0.028 (3) | 0.044 (4) | 0.004 (3) | 0.015 (3) | −0.004 (3) |
C13 | 0.022 (3) | 0.047 (3) | 0.029 (3) | −0.007 (3) | 0.015 (2) | −0.006 (3) |
C14 | 0.040 (4) | 0.059 (4) | 0.028 (4) | 0.000 (3) | 0.013 (3) | 0.002 (3) |
C15 | 0.035 (4) | 0.092 (5) | 0.034 (4) | 0.009 (4) | 0.013 (3) | 0.005 (4) |
C16 | 0.039 (4) | 0.101 (5) | 0.022 (3) | −0.006 (4) | 0.006 (3) | 0.001 (5) |
C17 | 0.044 (4) | 0.093 (5) | 0.034 (4) | −0.010 (4) | −0.001 (4) | −0.008 (4) |
C18 | 0.043 (4) | 0.051 (4) | 0.037 (4) | −0.001 (3) | 0.008 (3) | 0.002 (3) |
C19 | 0.028 (4) | 0.036 (3) | 0.025 (4) | −0.002 (3) | 0.004 (3) | −0.006 (3) |
C20 | 0.036 (4) | 0.048 (4) | 0.043 (5) | 0.001 (3) | 0.005 (3) | −0.009 (3) |
C21 | 0.048 (5) | 0.072 (5) | 0.054 (5) | −0.008 (4) | 0.006 (4) | −0.021 (4) |
C22 | 0.070 (5) | 0.051 (5) | 0.064 (6) | −0.018 (4) | 0.029 (5) | −0.027 (4) |
C23 | 0.116 (7) | 0.031 (4) | 0.093 (7) | 0.009 (4) | 0.057 (6) | 0.004 (4) |
C24 | 0.102 (6) | 0.052 (4) | 0.047 (5) | 0.012 (4) | 0.037 (5) | 0.009 (4) |
C25 | 0.027 (4) | 0.042 (3) | 0.028 (4) | 0.004 (3) | 0.011 (3) | 0.006 (3) |
C26 | 0.060 (5) | 0.062 (4) | 0.040 (4) | 0.009 (3) | 0.015 (4) | 0.020 (4) |
C27 | 0.060 (5) | 0.087 (5) | 0.055 (5) | −0.005 (4) | 0.017 (4) | 0.035 (4) |
C28 | 0.084 (6) | 0.065 (5) | 0.047 (5) | 0.004 (4) | 0.011 (5) | 0.034 (4) |
C29 | 0.085 (6) | 0.048 (4) | 0.046 (5) | 0.026 (4) | 0.009 (4) | 0.009 (4) |
C30 | 0.051 (4) | 0.045 (4) | 0.034 (4) | 0.006 (3) | 0.011 (3) | 0.003 (3) |
C31 | 0.019 (3) | 0.037 (3) | 0.021 (3) | −0.006 (3) | 0.000 (2) | −0.001 (3) |
C32 | 0.037 (4) | 0.058 (4) | 0.030 (4) | −0.002 (3) | 0.002 (3) | 0.000 (3) |
C33 | 0.033 (4) | 0.089 (5) | 0.044 (4) | −0.014 (3) | 0.011 (4) | 0.010 (4) |
C34 | 0.030 (4) | 0.098 (6) | 0.046 (4) | 0.014 (3) | 0.012 (3) | 0.003 (4) |
C35 | 0.041 (4) | 0.070 (4) | 0.040 (4) | 0.011 (3) | 0.015 (3) | −0.004 (4) |
C36 | 0.026 (4) | 0.052 (4) | 0.044 (4) | 0.006 (3) | 0.004 (3) | 0.001 (3) |
C01 | 0.085 (7) | 0.064 (6) | 0.083 (8) | 0 | 0.005 (6) | 0 |
C02 | 0.062 (8) | 0.068 (7) | 0.090 (9) | 0.012 (6) | 0.021 (7) | 0.015 (7) |
C03 | 0.064 (5) | 0.122 (6) | 0.073 (6) | 0.005 (5) | 0.025 (4) | 0.006 (5) |
C04 | 0.038 (7) | 0.064 (7) | 0.067 (8) | 0.000 (5) | 0.026 (6) | −0.019 (7) |
C05 | 0.059 (6) | 0.055 (5) | 0.065 (7) | 0 | 0.016 (6) | 0 |
C06 | 0.044 (7) | 0.075 (7) | 0.046 (7) | −0.001 (6) | 0.026 (6) | 0.001 (7) |
C07 | 0.049 (7) | 0.066 (7) | 0.044 (8) | 0.008 (6) | 0.009 (6) | −0.001 (6) |
C08 | 0.113 (8) | 0.057 (6) | 0.073 (7) | 0 | 0.015 (7) | 0 |
C09 | 0.080 (10) | 0.094 (10) | 0.088 (10) | −0.010 (8) | 0.008 (8) | −0.002 (8) |
C010 | 0.098 (8) | 0.062 (7) | 0.088 (9) | 0 | −0.025 (7) | 0 |
C011 | 0.091 (10) | 0.090 (11) | 0.093 (11) | −0.007 (8) | 0.025 (8) | −0.015 (9) |
C012 | 0.081 (9) | 0.102 (9) | 0.075 (9) | 0.015 (8) | 0.008 (7) | −0.005 (8) |
C013 | 0.071 (8) | 0.081 (8) | 0.066 (9) | 0.012 (7) | −0.009 (7) | −0.010 (7) |
Geometric parameters (Å, º) top
Sn1—O1 | 1.999 (3) | C20—C21 | 1.401 (8) |
Sn1—C1 | 2.122 (5) | C21—C22 | 1.335 (9) |
Sn1—C7 | 2.123 (5) | C22—C23 | 1.381 (10) |
Sn1—C13 | 2.137 (5) | C23—C24 | 1.405 (8) |
Sn2—O2 | 2.027 (3) | C25—C30 | 1.373 (7) |
Sn2—C19 | 2.119 (5) | C25—C26 | 1.387 (7) |
Sn2—C31 | 2.136 (4) | C26—C27 | 1.400 (8) |
Sn2—C25 | 2.139 (5) | C27—C28 | 1.356 (9) |
O1—B1 | 1.353 (6) | C28—C29 | 1.357 (9) |
O2—B1 | 1.392 (6) | C29—C30 | 1.422 (8) |
O3—B1 | 1.361 (6) | C31—C32 | 1.373 (7) |
C1—C6 | 1.377 (7) | C31—C36 | 1.407 (7) |
C1—C2 | 1.381 (7) | C32—C33 | 1.397 (8) |
C2—C3 | 1.410 (7) | C33—C34 | 1.364 (8) |
C3—C4 | 1.396 (9) | C34—C35 | 1.391 (8) |
C4—C5 | 1.349 (9) | C35—C36 | 1.370 (7) |
C5—C6 | 1.391 (8) | C01—C02 | 1.392 (18) |
C7—C12 | 1.382 (8) | C01—C06 | 1.433 (15) |
C7—C8 | 1.395 (7) | C02—C03 | 1.463 (16) |
C8—C9 | 1.387 (8) | C03—C06 | 1.406 (15) |
C9—C10 | 1.364 (9) | C03—C04 | 1.436 (15) |
C10—C11 | 1.399 (8) | C04—C05 | 1.374 (15) |
C11—C12 | 1.382 (7) | C05—C06 | 1.401 (15) |
C13—C14 | 1.372 (7) | C07—C08 | 1.252 (14) |
C13—C18 | 1.400 (7) | C07—C011 | 1.41 (3) |
C14—C15 | 1.392 (8) | C07—C010 | 1.612 (16) |
C15—C16 | 1.354 (8) | C08—C09 | 1.66 (2) |
C16—C17 | 1.395 (8) | C09—C012 | 1.50 (3) |
C17—C18 | 1.384 (8) | C010—C013 | 1.132 (18) |
C19—C20 | 1.343 (8) | C012—C013 | 1.34 (2) |
C19—C24 | 1.417 (8) | | |
| | | |
O1—Sn1—C1 | 107.75 (17) | C20—C19—C24 | 116.8 (5) |
O1—Sn1—C7 | 109.91 (18) | C20—C19—Sn2 | 121.9 (4) |
C1—Sn1—C7 | 114.4 (2) | C24—C19—Sn2 | 121.0 (5) |
O1—Sn1—C13 | 97.64 (15) | C19—C20—C21 | 122.5 (6) |
C1—Sn1—C13 | 112.1 (2) | C22—C21—C20 | 120.4 (7) |
C7—Sn1—C13 | 113.6 (2) | C21—C22—C23 | 120.3 (7) |
O2—Sn2—C19 | 108.36 (19) | C22—C23—C24 | 119.0 (7) |
O2—Sn2—C31 | 99.33 (15) | C23—C24—C19 | 120.8 (7) |
C19—Sn2—C31 | 114.2 (2) | C30—C25—C26 | 119.8 (5) |
O2—Sn2—C25 | 110.86 (18) | C30—C25—Sn2 | 118.9 (4) |
C19—Sn2—C25 | 113.1 (2) | C26—C25—Sn2 | 121.2 (4) |
C31—Sn2—C25 | 110.2 (2) | C25—C26—C27 | 119.0 (6) |
B1—O1—Sn1 | 122.0 (3) | C28—C27—C26 | 121.8 (7) |
B1—O2—Sn2 | 116.2 (3) | C27—C28—C29 | 119.4 (7) |
O1—B1—O3 | 120.0 (4) | C28—C29—C30 | 120.6 (6) |
O1—B1—O2 | 118.3 (4) | C25—C30—C29 | 119.4 (6) |
O3—B1—O2 | 121.7 (5) | C32—C31—C36 | 117.5 (5) |
C6—C1—C2 | 118.5 (5) | C32—C31—Sn2 | 123.5 (4) |
C6—C1—Sn1 | 121.6 (4) | C36—C31—Sn2 | 119.1 (4) |
C2—C1—Sn1 | 119.9 (4) | C31—C32—C33 | 121.3 (6) |
C1—C2—C3 | 120.1 (6) | C34—C33—C32 | 119.6 (6) |
C4—C3—C2 | 119.9 (6) | C33—C34—C35 | 120.8 (6) |
C5—C4—C3 | 119.3 (6) | C36—C35—C34 | 118.7 (6) |
C4—C5—C6 | 120.8 (6) | C35—C36—C31 | 122.0 (6) |
C1—C6—C5 | 121.4 (6) | C02—C01—C06i | 121.0 (12) |
C12—C7—C8 | 118.2 (5) | C01—C02—C03 | 121.3 (12) |
C12—C7—Sn1 | 120.9 (4) | C04—C03—C02 | 113.2 (10) |
C8—C7—Sn1 | 120.8 (4) | C05—C04—C03 | 122.3 (11) |
C9—C8—C7 | 120.7 (6) | C04—C05—C06i | 123.7 (11) |
C10—C9—C8 | 120.7 (6) | C04i—C05—C06 | 123.7 (11) |
C9—C10—C11 | 119.3 (6) | C05—C06—C03 | 122.5 (12) |
C12—C11—C10 | 119.8 (6) | C05—C06—C01 | 114.8 (11) |
C11—C12—C7 | 121.3 (5) | C08—C07—C011 | 119.0 (17) |
C14—C13—C18 | 118.8 (5) | C08—C07—C010 | 110.7 (11) |
C14—C13—Sn1 | 121.3 (4) | C011—C07—C010 | 129.2 (15) |
C18—C13—Sn1 | 119.6 (4) | C07i—C08—C09 | 123.3 (13) |
C13—C14—C15 | 120.2 (6) | C012—C09—C08 | 111.2 (17) |
C16—C15—C14 | 120.9 (6) | C013i—C010—C07 | 127.7 (15) |
C15—C16—C17 | 120.3 (6) | C013—C012—C09 | 118.8 (19) |
C18—C17—C16 | 118.9 (6) | C010—C013—C012 | 126.6 (18) |
C17—C18—C13 | 120.9 (6) | | |
| | | |
C1—Sn1—O1—B1 | 65.8 (5) | O2—Sn2—C19—C24 | −33.1 (5) |
C7—Sn1—O1—B1 | −59.5 (5) | C31—Sn2—C19—C24 | 76.5 (5) |
C13—Sn1—O1—B1 | −178.1 (4) | C25—Sn2—C19—C24 | −156.4 (5) |
C19—Sn2—O2—B1 | −61.1 (4) | C24—C19—C20—C21 | −2.9 (9) |
C31—Sn2—O2—B1 | 179.4 (4) | Sn2—C19—C20—C21 | −177.2 (4) |
C25—Sn2—O2—B1 | 63.5 (4) | C19—C20—C21—C22 | 2.2 (10) |
Sn1—O1—B1—O3 | 1.3 (8) | C20—C21—C22—C23 | −0.2 (11) |
Sn1—O1—B1—O2 | −176.6 (4) | C21—C22—C23—C24 | −0.9 (12) |
Sn2—O2—B1—O1 | −2.4 (7) | C22—C23—C24—C19 | 0.1 (11) |
Sn2—O2—B1—O3 | 179.7 (4) | C20—C19—C24—C23 | 1.7 (10) |
O1—Sn1—C1—C6 | 178.0 (5) | Sn2—C19—C24—C23 | 176.1 (5) |
C7—Sn1—C1—C6 | −59.4 (6) | O2—Sn2—C25—C30 | 116.9 (5) |
C13—Sn1—C1—C6 | 71.8 (6) | C19—Sn2—C25—C30 | −121.2 (5) |
O1—Sn1—C1—C2 | −2.1 (5) | C31—Sn2—C25—C30 | 8.0 (5) |
C7—Sn1—C1—C2 | 120.4 (5) | O2—Sn2—C25—C26 | −67.2 (5) |
C13—Sn1—C1—C2 | −108.4 (5) | C19—Sn2—C25—C26 | 54.7 (5) |
C6—C1—C2—C3 | 1.1 (9) | C31—Sn2—C25—C26 | −176.1 (5) |
Sn1—C1—C2—C3 | −178.8 (4) | C30—C25—C26—C27 | −2.8 (10) |
C1—C2—C3—C4 | 0.0 (10) | Sn2—C25—C26—C27 | −178.7 (5) |
C2—C3—C4—C5 | −0.7 (11) | C25—C26—C27—C28 | 2.3 (11) |
C3—C4—C5—C6 | 0.4 (12) | C26—C27—C28—C29 | −0.7 (12) |
C2—C1—C6—C5 | −1.4 (10) | C27—C28—C29—C30 | −0.4 (12) |
Sn1—C1—C6—C5 | 178.4 (5) | C26—C25—C30—C29 | 1.8 (9) |
C4—C5—C6—C1 | 0.6 (12) | Sn2—C25—C30—C29 | 177.7 (4) |
O1—Sn1—C7—C12 | 81.7 (5) | C28—C29—C30—C25 | −0.1 (10) |
C1—Sn1—C7—C12 | −39.6 (5) | O2—Sn2—C31—C32 | 127.5 (5) |
C13—Sn1—C7—C12 | −170.0 (4) | C19—Sn2—C31—C32 | 12.4 (5) |
O1—Sn1—C7—C8 | −102.3 (5) | C25—Sn2—C31—C32 | −116.1 (5) |
C1—Sn1—C7—C8 | 136.4 (5) | O2—Sn2—C31—C36 | −53.7 (4) |
C13—Sn1—C7—C8 | 5.9 (5) | C19—Sn2—C31—C36 | −168.8 (4) |
C12—C7—C8—C9 | 0.2 (9) | C25—Sn2—C31—C36 | 62.7 (4) |
Sn1—C7—C8—C9 | −175.9 (5) | C36—C31—C32—C33 | −2.0 (8) |
C7—C8—C9—C10 | −1.4 (10) | Sn2—C31—C32—C33 | 176.8 (4) |
C8—C9—C10—C11 | 2.3 (11) | C31—C32—C33—C34 | 2.4 (9) |
C9—C10—C11—C12 | −2.1 (10) | C32—C33—C34—C35 | −1.4 (10) |
C10—C11—C12—C7 | 0.9 (9) | C33—C34—C35—C36 | 0.0 (9) |
C8—C7—C12—C11 | 0.0 (9) | C34—C35—C36—C31 | 0.4 (9) |
Sn1—C7—C12—C11 | 176.1 (4) | C32—C31—C36—C35 | 0.6 (8) |
O1—Sn1—C13—C14 | −121.9 (4) | Sn2—C31—C36—C35 | −178.2 (4) |
C1—Sn1—C13—C14 | −9.2 (5) | C06i—C01—C02—C03 | −22.7 (16) |
C7—Sn1—C13—C14 | 122.4 (5) | C01—C02—C03—C04 | 12.6 (16) |
O1—Sn1—C13—C18 | 52.2 (4) | C02—C03—C04—C05 | 4.8 (15) |
C1—Sn1—C13—C18 | 164.9 (4) | C03—C04—C05—C06i | −13.3 (14) |
C7—Sn1—C13—C18 | −63.5 (5) | C04—C05—C06—C03 | 9.5 (10) |
C18—C13—C14—C15 | 0.2 (8) | C04i—C05—C06—C01 | 3.8 (13) |
Sn1—C13—C14—C15 | 174.3 (4) | C02—C01—C06—C05 | −165.9 (14) |
C13—C14—C15—C16 | 0.4 (9) | C02i—C01—C06—C03 | −171.8 (11) |
C14—C15—C16—C17 | −0.3 (10) | C010—C07—C08—C09 | −162.4 (18) |
C15—C16—C17—C18 | −0.4 (10) | C011—C07—C08—C09i | −175.6 (17) |
C16—C17—C18—C13 | 1.0 (10) | C07i—C08—C09—C012 | −12 (2) |
C14—C13—C18—C17 | −0.9 (9) | C08—C07—C010—C013 | 170.0 (14) |
Sn1—C13—C18—C17 | −175.1 (5) | C011—C07—C010—C013 | 2.2 (18) |
O2—Sn2—C19—C20 | 141.0 (5) | C08—C09—C012—C013 | 1 (2) |
C31—Sn2—C19—C20 | −109.4 (5) | C07i—C010—C013—C012 | 2 (3) |
C25—Sn2—C19—C20 | 17.7 (5) | C09—C012—C013—C010 | 3 (3) |
Symmetry code: (i) −x+1, y, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O2i | 0.82 | 1.91 | 2.719 (4) | 172 |
Symmetry code: (i) −x+1, y, −z+1/2. |
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