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The structure of the title compound, {(C6H15N)[Sn(C6H5)3(C6H2O4S)]}n, when refined in Pc, comprises two independent formula units. The polyanionic chain has both Sn atoms in trans-C3SnO2 trigonal–bipyramidal geometries.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035622/tk6281sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035622/tk6281Isup2.hkl
Contains datablock I

CCDC reference: 294014

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.041
  • wR factor = 0.111
  • Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.69 Ratio
Author Response: The ethyl C atoms of the cation have somewhat larger temperature factors.

Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C27 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C28
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.27 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.90 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.47 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C29 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C53 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C57 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N2 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15 PLAT412_ALERT_2_C Short Intra XH3 .. XHn H50C .. H53A .. 1.87 Ang. PLAT731_ALERT_1_C Bond Calc 1.501(19), Rep 1.502(8) ...... 2.37 su-Rat N1 -C53 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.522(17), Rep 1.522(8) ...... 2.12 su-Rat C51 -C52 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.50(3), Rep 1.497(9) ...... 3.33 su-Rat C53 -C54 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.52(2), Rep 1.522(9) ...... 2.22 su-Rat C55 -C56 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.512(17), Rep 1.512(8) ...... 2.12 su-Rat C59 -C60 1.555 1.555
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 7034 Count of symmetry unique reflns 5162 Completeness (_total/calc) 136.27% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1872 Fraction of Friedel pairs measured 0.363 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 22 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1996); cell refinement: SAINT (Bruker, 1996); 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.

catena-poly[triethylammonium [triphenylstannate(IV)-µ-2,5-thiophenedicarboxylato]] top
Crystal data top
(C6H15N)[Sn(C6H5)3(C6H2O4S)]F(000) = 1272
Mr = 622.32Dx = 1.414 Mg m3
Monoclinic, PcMo Kα radiation, λ = 0.71073 Å
Hall symbol: P -2ycCell parameters from 846 reflections
a = 18.354 (4) Åθ = 2.4–23.6°
b = 9.658 (2) ŵ = 0.98 mm1
c = 18.982 (3) ÅT = 293 K
β = 119.69 (2)°Block, colorless
V = 2923 (1) Å30.25 × 0.14 × 0.07 mm
Z = 4
Data collection top
Bruker SMART area-detector
diffractometer
7034 independent reflections
Radiation source: fine-focus sealed tube5750 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2117
Tmin = 0.792, Tmax = 0.935k = 1111
14964 measured reflectionsl = 2122
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.111 w = 1/[σ2(Fo2) + (0.0616P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
7034 reflectionsΔρmax = 0.84 e Å3
595 parametersΔρmin = 0.37 e Å3
386 restraintsAbsolute structure: Flack (1983), from 1284 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sn10.50000 (3)0.54737 (5)0.50000 (2)0.03666 (16)
Sn20.03219 (3)0.03827 (5)0.00773 (3)0.04380 (18)
S10.69143 (13)0.8292 (2)0.76148 (14)0.0462 (5)
S20.22403 (13)0.2842 (2)0.22456 (13)0.0480 (5)
O10.5712 (4)0.6532 (5)0.6230 (3)0.0448 (13)
O20.4553 (4)0.7658 (6)0.6025 (4)0.0568 (16)
O30.8431 (4)0.9426 (5)0.9224 (4)0.0589 (17)
O40.7786 (4)1.1445 (6)0.9049 (4)0.0569 (15)
O50.4413 (4)0.4385 (5)0.3827 (3)0.0488 (14)
O60.3139 (4)0.4765 (8)0.3661 (4)0.071 (2)
O70.0942 (4)0.1239 (6)0.0924 (4)0.0564 (15)
O80.1636 (4)0.0751 (7)0.0269 (4)0.0649 (18)
N10.6925 (4)1.3621 (7)0.8031 (4)0.063 (2)
H1N0.71491.28920.83770.076*
N20.2095 (5)0.1153 (8)0.0870 (5)0.090 (3)
H2N0.19550.10360.04760.108*
C10.6183 (3)0.4659 (5)0.5204 (3)0.0397 (18)
C20.6203 (3)0.3442 (5)0.4823 (3)0.047 (2)
H20.57060.29870.44750.057*
C30.6966 (4)0.2904 (5)0.4963 (4)0.066 (3)
H30.69790.20890.47080.080*
C40.7709 (3)0.3584 (7)0.5483 (4)0.079 (3)
H40.82190.32240.55770.095*
C50.7689 (3)0.4802 (7)0.5864 (4)0.073 (3)
H50.81860.52570.62120.087*
C60.6926 (3)0.5339 (5)0.5724 (4)0.056 (2)
H60.69130.61540.59790.067*
C70.4772 (4)0.7471 (5)0.4428 (4)0.050 (2)
C80.5355 (4)0.8506 (6)0.4843 (3)0.067 (3)
H80.58040.83340.53580.080*
C90.5268 (5)0.9799 (5)0.4488 (5)0.086 (3)
H90.56581.04920.47660.103*
C100.4597 (5)1.0057 (6)0.3718 (5)0.084 (3)
H100.45381.09220.34800.100*
C110.4013 (4)0.9021 (8)0.3303 (4)0.097 (4)
H110.35640.91930.27880.116*
C120.4101 (4)0.7728 (7)0.3658 (4)0.068 (3)
H120.37100.70350.33800.081*
C130.4457 (4)0.4064 (4)0.5493 (3)0.0414 (19)
C140.4046 (4)0.4474 (4)0.5908 (4)0.058 (2)
H140.39480.54080.59450.070*
C150.3784 (4)0.3487 (6)0.6267 (4)0.074 (3)
H150.35090.37610.65440.089*
C160.3931 (4)0.2090 (6)0.6211 (4)0.072 (3)
H160.37550.14300.64510.086*
C170.4341 (4)0.1681 (4)0.5796 (4)0.073 (3)
H170.44400.07460.57590.087*
C180.4604 (4)0.2668 (5)0.5437 (4)0.056 (2)
H180.48790.23940.51590.067*
C190.0409 (4)0.1644 (5)0.0897 (3)0.048 (2)
C200.0762 (4)0.1136 (5)0.1684 (3)0.062 (2)
H200.09610.02310.17970.075*
C210.0818 (4)0.1979 (7)0.2302 (3)0.074 (3)
H210.10540.16390.28280.089*
C220.0520 (5)0.3331 (7)0.2134 (4)0.082 (3)
H220.05570.38950.25470.099*
C230.0167 (5)0.3839 (5)0.1347 (4)0.078 (3)
H230.00320.47440.12340.094*
C240.0111 (4)0.2996 (6)0.0729 (3)0.067 (3)
H240.01250.33360.02030.080*
C250.0143 (5)0.1681 (6)0.0321 (4)0.055 (2)
C260.0814 (6)0.2109 (9)0.0229 (6)0.134 (5)
H260.10370.15170.00020.161*
C270.1153 (6)0.3423 (11)0.0482 (8)0.169 (7)
H270.16020.37100.04210.203*
C280.0820 (7)0.4309 (7)0.0828 (7)0.116 (5)
H280.10460.51890.09970.139*
C290.0149 (8)0.3881 (8)0.0920 (6)0.133 (5)
H290.00740.44740.11510.159*
C300.0189 (5)0.2567 (8)0.0667 (6)0.101 (4)
H300.06380.22800.07280.121*
C310.0692 (4)0.1118 (6)0.0941 (4)0.053 (2)
C320.0178 (4)0.2035 (7)0.1550 (4)0.073 (3)
H320.03230.23330.15900.087*
C330.0413 (5)0.2508 (7)0.2101 (4)0.089 (3)
H330.00700.31210.25090.107*
C340.1162 (5)0.2063 (8)0.2041 (4)0.089 (4)
H340.13190.23790.24090.107*
C350.1676 (4)0.1146 (8)0.1432 (5)0.083 (3)
H350.21770.08480.13920.099*
C360.1441 (4)0.0673 (6)0.0881 (4)0.068 (3)
H360.17840.00590.04730.082*
C370.5315 (5)0.7442 (8)0.6401 (5)0.0393 (18)
C380.5834 (5)0.8292 (7)0.7127 (4)0.0357 (17)
C390.5559 (5)0.9209 (8)0.7492 (5)0.0446 (19)
H390.49950.93460.73240.054*
C400.6208 (6)0.9928 (8)0.8146 (5)0.046 (2)
H400.61161.05880.84490.055*
C410.6993 (5)0.9556 (7)0.8290 (5)0.0395 (18)
C420.7787 (6)1.0203 (8)0.8887 (5)0.043 (2)
C430.3597 (5)0.4244 (8)0.3439 (5)0.046 (2)
C440.3261 (5)0.3359 (8)0.2698 (5)0.0419 (19)
C450.3626 (5)0.2929 (8)0.2258 (5)0.0434 (19)
H450.41760.31430.24000.052*
C460.3097 (5)0.2136 (9)0.1575 (5)0.048 (2)
H460.32620.17450.12280.057*
C470.2313 (5)0.2003 (8)0.1476 (4)0.0365 (17)
C480.1576 (6)0.1273 (8)0.0828 (5)0.048 (2)
C490.7612 (6)1.4533 (11)0.8081 (6)0.096 (4)
H49A0.73681.53080.77130.115*
H49B0.79551.40110.79160.115*
C500.8164 (7)1.5073 (13)0.8946 (7)0.106 (4)
H50A0.85921.56670.89620.159*
H50B0.84211.43070.93080.159*
H50C0.78251.55850.91100.159*
C510.6412 (6)1.3109 (10)0.7174 (5)0.082 (3)
H51A0.62041.38970.68100.099*
H51B0.59321.26010.71210.099*
C520.6913 (8)1.2177 (10)0.6923 (6)0.080 (3)
H52A0.65631.18850.63710.120*
H52B0.71061.13810.72700.120*
H52C0.73861.26790.69680.120*
C530.6392 (9)1.4477 (14)0.8261 (11)0.165 (8)
H53A0.67481.49190.87800.198*
H53B0.61161.52000.78600.198*
C540.5743 (11)1.362 (2)0.8319 (13)0.176 (8)
H54A0.54281.41980.84840.264*
H54B0.60131.28980.87100.264*
H54C0.53711.32220.77990.264*
C550.1301 (6)0.1138 (15)0.1647 (7)0.135 (6)
H55A0.09570.19090.16570.163*
H55B0.10010.02910.16830.163*
C560.1422 (12)0.124 (2)0.2383 (7)0.168 (8)
H56A0.08860.12090.28690.252*
H56B0.17580.04730.23810.252*
H56C0.16990.20910.23640.252*
C570.2653 (7)0.0021 (10)0.0788 (9)0.120 (5)
H57A0.31600.00360.02640.143*
H57B0.28130.00570.12030.143*
C580.2244 (9)0.1422 (10)0.0864 (9)0.116 (5)
H58A0.26360.21430.07890.174*
H58B0.17580.15050.13930.174*
H58C0.20790.15020.04580.174*
C590.2552 (6)0.2494 (9)0.0694 (7)0.094 (4)
H59A0.26940.26750.11140.113*
H59B0.30720.24150.01830.113*
C600.2057 (9)0.3706 (10)0.0646 (9)0.120 (5)
H60A0.23850.45360.05300.180*
H60B0.19250.35450.02230.180*
H60C0.15480.38060.11550.180*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.0328 (3)0.0367 (3)0.0338 (3)0.0041 (3)0.0115 (3)0.0040 (3)
Sn20.0375 (4)0.0451 (3)0.0384 (4)0.0072 (3)0.0109 (3)0.0039 (3)
S10.0329 (11)0.0449 (11)0.0520 (13)0.0019 (9)0.0143 (10)0.0080 (10)
S20.0312 (11)0.0695 (13)0.0381 (11)0.0073 (11)0.0132 (10)0.0116 (11)
O10.047 (4)0.043 (3)0.038 (3)0.001 (3)0.016 (3)0.009 (2)
O20.036 (4)0.069 (4)0.056 (4)0.015 (3)0.015 (3)0.020 (3)
O30.045 (4)0.045 (3)0.070 (5)0.009 (3)0.015 (3)0.004 (3)
O40.053 (4)0.046 (3)0.047 (4)0.010 (3)0.007 (3)0.007 (3)
O50.036 (3)0.062 (3)0.033 (3)0.011 (3)0.005 (3)0.008 (3)
O60.041 (4)0.113 (5)0.049 (4)0.007 (4)0.014 (3)0.024 (4)
O70.040 (3)0.073 (4)0.056 (4)0.018 (3)0.023 (3)0.016 (3)
O80.067 (4)0.083 (4)0.047 (4)0.028 (4)0.030 (4)0.032 (3)
N10.057 (5)0.075 (5)0.048 (5)0.016 (5)0.019 (4)0.001 (4)
N20.058 (6)0.151 (9)0.069 (6)0.031 (7)0.038 (5)0.016 (7)
C10.038 (4)0.039 (4)0.043 (4)0.002 (3)0.021 (4)0.008 (3)
C20.041 (4)0.044 (4)0.053 (5)0.004 (4)0.021 (4)0.001 (4)
C30.072 (6)0.062 (5)0.077 (6)0.014 (5)0.046 (5)0.006 (5)
C40.061 (6)0.097 (6)0.085 (7)0.022 (5)0.040 (5)0.010 (5)
C50.058 (6)0.076 (6)0.083 (7)0.001 (5)0.034 (5)0.011 (5)
C60.041 (5)0.057 (5)0.067 (6)0.005 (4)0.025 (5)0.006 (4)
C70.062 (5)0.046 (4)0.049 (5)0.010 (4)0.034 (4)0.007 (4)
C80.087 (6)0.045 (4)0.078 (6)0.007 (5)0.049 (5)0.001 (4)
C90.107 (8)0.077 (6)0.092 (7)0.008 (6)0.063 (6)0.003 (5)
C100.103 (8)0.072 (5)0.095 (7)0.018 (6)0.064 (6)0.011 (5)
C110.100 (8)0.117 (8)0.094 (7)0.020 (6)0.063 (6)0.017 (6)
C120.067 (6)0.080 (6)0.060 (5)0.010 (5)0.034 (5)0.024 (5)
C130.032 (4)0.046 (4)0.035 (4)0.007 (3)0.008 (3)0.002 (3)
C140.059 (5)0.057 (5)0.068 (6)0.005 (4)0.038 (5)0.002 (4)
C150.076 (6)0.093 (6)0.061 (6)0.012 (5)0.040 (5)0.000 (5)
C160.079 (6)0.072 (5)0.065 (6)0.014 (5)0.036 (5)0.016 (5)
C170.071 (6)0.062 (5)0.077 (6)0.022 (5)0.030 (5)0.008 (5)
C180.065 (6)0.039 (4)0.055 (5)0.008 (4)0.023 (4)0.002 (4)
C190.047 (5)0.045 (4)0.045 (5)0.004 (4)0.018 (4)0.000 (4)
C200.062 (6)0.067 (5)0.051 (5)0.006 (5)0.023 (4)0.001 (4)
C210.070 (6)0.092 (6)0.056 (5)0.002 (5)0.027 (5)0.008 (5)
C220.066 (6)0.100 (7)0.078 (7)0.000 (6)0.033 (5)0.032 (6)
C230.074 (6)0.060 (5)0.092 (7)0.004 (5)0.035 (5)0.014 (5)
C240.066 (6)0.061 (5)0.074 (6)0.013 (5)0.036 (5)0.002 (5)
C250.051 (5)0.051 (4)0.042 (5)0.013 (4)0.008 (4)0.010 (4)
C260.124 (9)0.102 (8)0.187 (10)0.005 (7)0.085 (8)0.003 (7)
C270.146 (11)0.141 (10)0.213 (12)0.028 (8)0.083 (9)0.009 (8)
C280.114 (9)0.074 (6)0.125 (9)0.021 (6)0.033 (7)0.008 (6)
C290.145 (10)0.108 (8)0.136 (9)0.006 (8)0.062 (8)0.019 (7)
C300.102 (8)0.080 (6)0.120 (8)0.000 (6)0.055 (7)0.024 (6)
C310.056 (5)0.053 (4)0.051 (5)0.003 (4)0.027 (4)0.000 (4)
C320.080 (6)0.079 (5)0.071 (6)0.004 (5)0.046 (5)0.025 (5)
C330.100 (7)0.086 (6)0.075 (6)0.002 (6)0.039 (6)0.017 (5)
C340.099 (8)0.101 (7)0.084 (7)0.025 (6)0.057 (6)0.017 (6)
C350.074 (6)0.091 (6)0.099 (7)0.008 (6)0.055 (6)0.018 (6)
C360.063 (6)0.087 (6)0.059 (6)0.004 (5)0.034 (5)0.002 (5)
C370.036 (4)0.043 (4)0.033 (4)0.009 (4)0.013 (4)0.007 (3)
C380.032 (4)0.041 (4)0.029 (4)0.008 (3)0.011 (3)0.004 (3)
C390.033 (4)0.055 (4)0.049 (5)0.005 (4)0.022 (4)0.010 (4)
C400.049 (5)0.049 (4)0.039 (4)0.007 (4)0.022 (4)0.007 (4)
C410.038 (4)0.034 (4)0.036 (4)0.008 (3)0.011 (3)0.001 (3)
C420.045 (5)0.043 (4)0.026 (4)0.008 (4)0.007 (4)0.005 (3)
C430.036 (4)0.052 (4)0.041 (5)0.002 (4)0.013 (4)0.002 (4)
C440.033 (4)0.045 (4)0.035 (4)0.006 (3)0.008 (3)0.003 (3)
C450.038 (4)0.055 (4)0.035 (4)0.007 (4)0.016 (4)0.007 (4)
C460.043 (5)0.062 (5)0.034 (4)0.001 (4)0.016 (4)0.004 (4)
C470.032 (4)0.050 (4)0.022 (4)0.006 (3)0.009 (3)0.001 (3)
C480.047 (5)0.055 (5)0.043 (5)0.008 (4)0.024 (4)0.009 (4)
C490.099 (8)0.089 (7)0.091 (7)0.003 (6)0.040 (6)0.001 (6)
C500.097 (8)0.115 (7)0.092 (8)0.001 (7)0.037 (6)0.025 (6)
C510.083 (7)0.092 (7)0.051 (6)0.015 (6)0.018 (5)0.005 (5)
C520.098 (7)0.085 (6)0.068 (6)0.010 (6)0.050 (5)0.007 (5)
C530.167 (12)0.181 (12)0.161 (11)0.003 (8)0.093 (9)0.029 (8)
C540.188 (12)0.189 (12)0.173 (11)0.005 (9)0.107 (9)0.011 (8)
C550.108 (9)0.140 (9)0.144 (10)0.013 (7)0.052 (8)0.025 (8)
C560.177 (12)0.161 (10)0.138 (11)0.001 (9)0.056 (8)0.002 (8)
C570.110 (9)0.153 (9)0.105 (8)0.019 (7)0.061 (7)0.012 (7)
C580.118 (9)0.129 (8)0.114 (8)0.042 (7)0.067 (7)0.008 (7)
C590.073 (7)0.125 (8)0.088 (7)0.017 (6)0.042 (6)0.009 (6)
C600.117 (9)0.120 (8)0.131 (9)0.023 (7)0.067 (7)0.002 (7)
Geometric parameters (Å, º) top
Sn1—C12.157 (4)C24—H240.9300
Sn1—C72.150 (4)C25—C261.3900
Sn1—C132.155 (4)C25—C301.3900
Sn1—O12.276 (5)C26—C271.3900
Sn1—O52.203 (5)C26—H260.9300
Sn2—C192.154 (4)C27—C281.3900
Sn2—C252.127 (6)C27—H270.9300
Sn2—C312.180 (5)C28—C291.3900
Sn2—O72.226 (6)C28—H280.9300
Sn2—O3i2.246 (6)C29—C301.3900
S1—C411.723 (8)C29—H290.9300
S1—C381.724 (8)C30—H300.9300
S2—C441.703 (8)C31—C321.3900
S2—C471.732 (7)C31—C361.3900
O1—C371.282 (9)C32—C331.3900
O2—C371.233 (10)C32—H320.9300
O3—C421.273 (10)C33—C341.3900
O3—Sn2ii2.246 (6)C33—H330.9300
O4—C421.238 (9)C34—C351.3900
O5—C431.307 (10)C34—H340.9300
O6—C431.220 (10)C35—C361.3900
O7—C481.266 (10)C35—H350.9300
O8—C481.229 (9)C36—H360.9300
N1—C531.502 (8)C37—C381.477 (10)
N1—C491.503 (8)C38—C391.365 (10)
N1—C511.504 (7)C39—C401.406 (12)
N1—H1N0.9100C39—H390.9300
N2—C551.473 (8)C40—C411.374 (12)
N2—C571.483 (8)C40—H400.9300
N2—C591.487 (7)C41—C421.470 (11)
N2—H2N0.9100C43—C441.493 (11)
C1—C21.3900C44—C451.370 (11)
C1—C61.3900C45—C461.401 (11)
C2—C31.3900C45—H450.9300
C2—H20.9300C46—C471.362 (11)
C3—C41.3900C46—H460.9300
C3—H30.9300C47—C481.481 (11)
C4—C51.3900C49—C501.532 (9)
C4—H40.9300C49—H49A0.9700
C5—C61.3900C49—H49B0.9700
C5—H50.9300C50—H50A0.9600
C6—H60.9300C50—H50B0.9600
C7—C81.3900C50—H50C0.9600
C7—C121.3900C51—C521.522 (8)
C8—C91.3900C51—H51A0.9700
C8—H80.9300C51—H51B0.9700
C9—C101.3900C52—H52A0.9600
C9—H90.9300C52—H52B0.9600
C10—C111.3900C52—H52C0.9600
C10—H100.9300C53—C541.497 (9)
C11—C121.3900C53—H53A0.9700
C11—H110.9300C53—H53B0.9700
C12—H120.9300C54—H54A0.9600
C13—C141.3900C54—H54B0.9600
C13—C181.3900C54—H54C0.9600
C14—C151.3900C55—C561.522 (9)
C14—H140.9300C55—H55A0.9700
C15—C161.3900C55—H55B0.9700
C15—H150.9300C56—H56A0.9600
C16—C171.3900C56—H56B0.9600
C16—H160.9300C56—H56C0.9600
C17—C181.3900C57—C581.519 (9)
C17—H170.9300C57—H57A0.9700
C18—H180.9300C57—H57B0.9700
C19—C201.3900C58—H58A0.9600
C19—C241.3900C58—H58B0.9600
C20—C211.3900C58—H58C0.9600
C20—H200.9300C59—C601.512 (8)
C21—C221.3900C59—H59A0.9700
C21—H210.9300C59—H59B0.9700
C22—C231.3900C60—H60A0.9600
C22—H220.9300C60—H60B0.9600
C23—C241.3900C60—H60C0.9600
C23—H230.9300
C1—Sn1—C7110.2 (2)C25—C30—H30120.0
C1—Sn1—C13109.5 (2)C32—C31—C36120.0
C1—Sn1—O187.9 (2)C32—C31—Sn2119.9 (3)
C1—Sn1—O587.3 (2)C36—C31—Sn2120.1 (3)
C7—Sn1—C13140.3 (2)C31—C32—C33120.0
C7—Sn1—O189.1 (2)C31—C32—H32120.0
C7—Sn1—O592.4 (2)C33—C32—H32120.0
C13—Sn1—O189.6 (2)C34—C33—C32120.0
C13—Sn1—O592.1 (2)C34—C33—H33120.0
O1—Sn1—O5175.2 (2)C32—C33—H33120.0
C19—Sn2—C25124.6 (3)C33—C34—C35120.0
C19—Sn2—C31122.9 (2)C33—C34—H34120.0
C19—Sn2—O3i89.9 (2)C35—C34—H34120.0
C19—Sn2—O791.0 (2)C34—C35—C36120.0
C25—Sn2—C31112.5 (3)C34—C35—H35120.0
C25—Sn2—O3i85.8 (3)C36—C35—H35120.0
C25—Sn2—O791.7 (3)C35—C36—C31120.0
C31—Sn2—O3i95.2 (2)C35—C36—H36120.0
C31—Sn2—O786.4 (2)C31—C36—H36120.0
O3i—Sn2—O7177.4 (2)O2—C37—O1126.4 (7)
C41—S1—C3892.8 (4)O2—C37—C38117.9 (7)
C44—S2—C4792.2 (4)O1—C37—C38115.7 (7)
C37—O1—Sn1117.2 (5)C39—C38—C37127.3 (7)
C42—O3—Sn2ii118.7 (5)C39—C38—S1110.1 (6)
C43—O5—Sn1118.0 (5)C37—C38—S1122.6 (6)
C48—O7—Sn2127.5 (5)C38—C39—C40113.8 (8)
C53—N1—C49107.9 (6)C38—C39—H39123.1
C53—N1—C51110.3 (7)C40—C39—H39123.1
C49—N1—C51108.5 (6)C41—C40—C39113.2 (7)
C53—N1—H1N110.0C41—C40—H40123.4
C49—N1—H1N110.0C39—C40—H40123.4
C51—N1—H1N110.0C40—C41—C42125.7 (7)
C55—N2—C57112.7 (7)C40—C41—S1110.1 (6)
C55—N2—C59113.7 (7)C42—C41—S1124.1 (7)
C57—N2—C59111.0 (6)O4—C42—O3124.1 (8)
C55—N2—H2N106.2O4—C42—C41118.7 (8)
C57—N2—H2N106.2O3—C42—C41117.1 (7)
C59—N2—H2N106.2O6—C43—O5123.8 (8)
C2—C1—C6120.0O6—C43—C44121.8 (8)
C2—C1—Sn1119.9 (3)O5—C43—C44114.4 (7)
C6—C1—Sn1120.1 (3)C45—C44—C43130.5 (7)
C1—C2—C3120.0C45—C44—S2110.6 (6)
C1—C2—H2120.0C43—C44—S2118.8 (6)
C3—C2—H2120.0C44—C45—C46113.9 (7)
C4—C3—C2120.0C44—C45—H45123.0
C4—C3—H3120.0C46—C45—H45123.0
C2—C3—H3120.0C47—C46—C45112.3 (7)
C3—C4—C5120.0C47—C46—H46123.8
C3—C4—H4120.0C45—C46—H46123.8
C5—C4—H4120.0C46—C47—C48128.8 (7)
C6—C5—C4120.0C46—C47—S2110.9 (6)
C6—C5—H5120.0C48—C47—S2120.2 (6)
C4—C5—H5120.0O8—C48—O7126.7 (8)
C5—C6—C1120.0O8—C48—C47118.5 (8)
C5—C6—H6120.0O7—C48—C47114.8 (7)
C1—C6—H6120.0N1—C49—C50110.9 (7)
C8—C7—C12120.0N1—C49—H49A109.5
C8—C7—Sn1117.2 (3)C50—C49—H49A109.5
C12—C7—Sn1122.7 (3)N1—C49—H49B109.5
C7—C8—C9120.0C50—C49—H49B109.5
C7—C8—H8120.0H49A—C49—H49B108.1
C9—C8—H8120.0C49—C50—H50A109.5
C10—C9—C8120.0C49—C50—H50B109.5
C10—C9—H9120.0H50A—C50—H50B109.5
C8—C9—H9120.0C49—C50—H50C109.5
C11—C10—C9120.0H50A—C50—H50C109.5
C11—C10—H10120.0H50B—C50—H50C109.5
C9—C10—H10120.0N1—C51—C52112.5 (7)
C10—C11—C12120.0N1—C51—H51A109.1
C10—C11—H11120.0C52—C51—H51A109.1
C12—C11—H11120.0N1—C51—H51B109.1
C11—C12—C7120.0C52—C51—H51B109.1
C11—C12—H12120.0H51A—C51—H51B107.8
C7—C12—H12120.0C51—C52—H52A109.5
C14—C13—C18120.0C51—C52—H52B109.5
C14—C13—Sn1124.3 (3)H52A—C52—H52B109.5
C18—C13—Sn1115.5 (3)C51—C52—H52C109.5
C15—C14—C13120.0H52A—C52—H52C109.5
C15—C14—H14120.0H52B—C52—H52C109.5
C13—C14—H14120.0C54—C53—N1111.9 (9)
C14—C15—C16120.0C54—C53—H53A109.2
C14—C15—H15120.0N1—C53—H53A109.2
C16—C15—H15120.0C54—C53—H53B109.2
C17—C16—C15120.0N1—C53—H53B109.2
C17—C16—H16120.0H53A—C53—H53B107.9
C15—C16—H16120.0C53—C54—H54A109.5
C16—C17—C18120.0C53—C54—H54B109.5
C16—C17—H17120.0H54A—C54—H54B109.5
C18—C17—H17120.0C53—C54—H54C109.5
C17—C18—C13120.0H54A—C54—H54C109.5
C17—C18—H18120.0H54B—C54—H54C109.5
C13—C18—H18120.0N2—C55—C56113.4 (8)
C20—C19—C24120.0N2—C55—H55A108.9
C20—C19—Sn2121.3 (3)C56—C55—H55A108.9
C24—C19—Sn2118.7 (3)N2—C55—H55B108.9
C19—C20—C21120.0C56—C55—H55B108.9
C19—C20—H20120.0H55A—C55—H55B107.7
C21—C20—H20120.0C55—C56—H56A109.5
C20—C21—C22120.0C55—C56—H56B109.5
C20—C21—H21120.0H56A—C56—H56B109.5
C22—C21—H21120.0C55—C56—H56C109.5
C23—C22—C21120.0H56A—C56—H56C109.5
C23—C22—H22120.0H56B—C56—H56C109.5
C21—C22—H22120.0N2—C57—C58112.8 (8)
C22—C23—C24120.0N2—C57—H57A109.0
C22—C23—H23120.0C58—C57—H57A109.0
C24—C23—H23120.0N2—C57—H57B109.0
C23—C24—C19120.0C58—C57—H57B109.0
C23—C24—H24120.0H57A—C57—H57B107.8
C19—C24—H24120.0C57—C58—H58A109.5
C26—C25—C30120.0C57—C58—H58B109.5
C26—C25—Sn2122.5 (5)H58A—C58—H58B109.5
C30—C25—Sn2117.2 (5)C57—C58—H58C109.5
C27—C26—C25120.0H58A—C58—H58C109.5
C27—C26—H26120.0H58B—C58—H58C109.5
C25—C26—H26120.0N2—C59—C60113.5 (7)
C26—C27—C28120.0N2—C59—H59A108.9
C26—C27—H27120.0C60—C59—H59A108.9
C28—C27—H27120.0N2—C59—H59B108.9
C29—C28—C27120.0C60—C59—H59B108.9
C29—C28—H28120.0H59A—C59—H59B107.7
C27—C28—H28120.0C59—C60—H60A109.5
C30—C29—C28120.0C59—C60—H60B109.5
C30—C29—H29120.0H60A—C60—H60B109.5
C28—C29—H29120.0C59—C60—H60C109.5
C29—C30—C25120.0H60A—C60—H60C109.5
C29—C30—H30120.0H60B—C60—H60C109.5
C7—Sn1—O1—C3757.8 (5)O3i—Sn2—C25—C3062.6 (5)
C13—Sn1—O1—C3782.5 (5)C30—C25—C26—C270.0
C1—Sn1—O1—C37168.0 (5)Sn2—C25—C26—C27172.8 (5)
C7—Sn1—O5—C4383.9 (6)C25—C26—C27—C280.0
C13—Sn1—O5—C4356.6 (6)C26—C27—C28—C290.0
C1—Sn1—O5—C43166.0 (6)C27—C28—C29—C300.0
C25—Sn2—O7—C4870.8 (7)C28—C29—C30—C250.0
C19—Sn2—O7—C4853.9 (7)C26—C25—C30—C290.0
C31—Sn2—O7—C48176.8 (7)Sn2—C25—C30—C29173.2 (5)
C7—Sn1—C1—C2117.3 (3)C25—Sn2—C31—C32103.9 (4)
C13—Sn1—C1—C265.6 (4)C19—Sn2—C31—C3275.3 (4)
O5—Sn1—C1—C225.7 (3)O7—Sn2—C31—C3213.6 (3)
O1—Sn1—C1—C2154.4 (3)O3i—Sn2—C31—C32168.5 (3)
C7—Sn1—C1—C663.7 (3)C25—Sn2—C31—C3676.3 (4)
C13—Sn1—C1—C6113.5 (3)C19—Sn2—C31—C36104.6 (4)
O5—Sn1—C1—C6155.2 (3)O7—Sn2—C31—C36166.6 (4)
O1—Sn1—C1—C624.6 (3)O3i—Sn2—C31—C3611.4 (4)
C6—C1—C2—C30.0C36—C31—C32—C330.0
Sn1—C1—C2—C3179.0 (4)Sn2—C31—C32—C33179.9 (5)
C1—C2—C3—C40.0C31—C32—C33—C340.0
C2—C3—C4—C50.0C32—C33—C34—C350.0
C3—C4—C5—C60.0C33—C34—C35—C360.0
C4—C5—C6—C10.0C34—C35—C36—C310.0
C2—C1—C6—C50.0C32—C31—C36—C350.0
Sn1—C1—C6—C5179.0 (4)Sn2—C31—C36—C35179.9 (5)
C13—Sn1—C7—C8116.0 (4)Sn1—O1—C37—O212.0 (10)
C1—Sn1—C7—C859.7 (4)Sn1—O1—C37—C38168.8 (5)
O5—Sn1—C7—C8147.7 (3)O2—C37—C38—C397.6 (12)
O1—Sn1—C7—C827.8 (3)O1—C37—C38—C39171.7 (7)
C13—Sn1—C7—C1267.4 (5)O2—C37—C38—S1169.6 (6)
C1—Sn1—C7—C12116.8 (4)O1—C37—C38—S111.1 (9)
O5—Sn1—C7—C1228.8 (4)C41—S1—C38—C391.5 (6)
O1—Sn1—C7—C12155.7 (4)C41—S1—C38—C37176.1 (6)
C12—C7—C8—C90.0C37—C38—C39—C40176.2 (7)
Sn1—C7—C8—C9176.6 (4)S1—C38—C39—C401.3 (9)
C7—C8—C9—C100.0C38—C39—C40—C410.3 (11)
C8—C9—C10—C110.0C39—C40—C41—C42174.8 (7)
C9—C10—C11—C120.0C39—C40—C41—S10.8 (9)
C10—C11—C12—C70.0C38—S1—C41—C401.3 (6)
C8—C7—C12—C110.0C38—S1—C41—C42174.4 (7)
Sn1—C7—C12—C11176.4 (4)Sn2ii—O3—C42—O46.4 (12)
C7—Sn1—C13—C1436.0 (5)Sn2ii—O3—C42—C41175.9 (5)
C1—Sn1—C13—C14139.8 (3)C40—C41—C42—O430.4 (12)
O5—Sn1—C13—C14132.4 (4)S1—C41—C42—O4144.6 (7)
O1—Sn1—C13—C1452.1 (4)C40—C41—C42—O3147.4 (8)
C7—Sn1—C13—C18149.6 (4)S1—C41—C42—O337.6 (11)
C1—Sn1—C13—C1834.6 (4)Sn1—O5—C43—O65.4 (11)
O5—Sn1—C13—C1853.2 (3)Sn1—O5—C43—C44173.4 (5)
O1—Sn1—C13—C18122.3 (3)O6—C43—C44—C45164.6 (9)
C18—C13—C14—C150.0O5—C43—C44—C4516.5 (12)
Sn1—C13—C14—C15174.2 (4)O6—C43—C44—S210.6 (11)
C13—C14—C15—C160.0O5—C43—C44—S2168.3 (6)
C14—C15—C16—C170.0C47—S2—C44—C451.5 (6)
C15—C16—C17—C180.0C47—S2—C44—C43177.6 (6)
C16—C17—C18—C130.0C43—C44—C45—C46177.9 (8)
C14—C13—C18—C170.0S2—C44—C45—C462.4 (9)
Sn1—C13—C18—C17174.7 (4)C44—C45—C46—C472.3 (10)
C25—Sn2—C19—C2048.2 (5)C45—C46—C47—C48178.9 (7)
C31—Sn2—C19—C20132.8 (4)C45—C46—C47—S21.0 (9)
O7—Sn2—C19—C20140.9 (4)C44—S2—C47—C460.3 (6)
O3i—Sn2—C19—C2036.7 (4)C44—S2—C47—C48179.8 (6)
C25—Sn2—C19—C24132.5 (4)Sn2—O7—C48—O85.4 (14)
C31—Sn2—C19—C2446.6 (4)Sn2—O7—C48—C47175.8 (5)
O7—Sn2—C19—C2439.8 (4)C46—C47—C48—O83.7 (13)
O3i—Sn2—C19—C24142.7 (4)S2—C47—C48—O8176.3 (7)
C24—C19—C20—C210.0C46—C47—C48—O7175.2 (8)
Sn2—C19—C20—C21179.3 (5)S2—C47—C48—O74.8 (10)
C19—C20—C21—C220.0C53—N1—C49—C5061.2 (13)
C20—C21—C22—C230.0C51—N1—C49—C50179.3 (9)
C21—C22—C23—C240.0C53—N1—C51—C52177.3 (9)
C22—C23—C24—C190.0C49—N1—C51—C5264.8 (10)
C20—C19—C24—C230.0C49—N1—C53—C54173.7 (14)
Sn2—C19—C24—C23179.3 (4)C51—N1—C53—C5468.0 (17)
C19—Sn2—C25—C2637.5 (6)C57—N2—C55—C5660.6 (15)
C31—Sn2—C25—C26141.7 (5)C59—N2—C55—C5666.9 (14)
O7—Sn2—C25—C2654.9 (5)C55—N2—C57—C5858.0 (15)
O3i—Sn2—C25—C26124.5 (5)C59—N2—C57—C58173.1 (11)
C19—Sn2—C25—C30149.5 (5)C55—N2—C59—C6060.1 (13)
C31—Sn2—C25—C3031.3 (5)C57—N2—C59—C60171.5 (11)
O7—Sn2—C25—C30118.1 (5)
Symmetry codes: (i) x1, y1, z1; (ii) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1n···O40.911.862.762 (9)169
N2—H2n···O80.911.802.709 (10)177
 

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