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The Sn atom in the title compound, [Sn(C6H5)3(C11H14NO2)], shows tetra­hedral coordination. The asymmetric unit has two independent mol­ecules; the crystal structure is stabilized by C—H...O and C—H...π inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806055905/ng2192sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806055905/ng2192Isup2.hkl
Contains datablock I

CCDC reference: 636759

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.027
  • wR factor = 0.072
  • Data-to-parameter ratio = 43.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.37 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.53 Ratio PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14
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 2 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

[4-(Diethylamino)benzoato-κO]triphenyltin(IV) top
Crystal data top
[Sn(C6H5)3(C11H14NO2)]Z = 4
Mr = 542.22F(000) = 1104
Triclinic, P1Dx = 1.443 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.8876 (3) ÅCell parameters from 9586 reflections
b = 13.0407 (3) Åθ = 1.2–37.5°
c = 17.8896 (5) ŵ = 1.05 mm1
α = 84.632 (1)°T = 100 K
β = 82.117 (1)°Block, colourless
γ = 84.260 (1)°0.41 × 0.36 × 0.31 mm
V = 2495.16 (11) Å3
Data collection top
Bruker SMART APEX2 CCD
diffractometer
26062 independent reflections
Radiation source: fine-focus sealed tube21490 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
Detector resolution: 8.33 pixels mm-1θmax = 37.5°, θmin = 1.2°
ω scansh = 1818
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
k = 2222
Tmin = 0.646, Tmax = 0.735l = 3030
104338 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0321P)2 + 0.7386P]
where P = (Fo2 + 2Fc2)/3
26062 reflections(Δ/σ)max < 0.001
595 parametersΔρmax = 0.94 e Å3
0 restraintsΔρmin = 0.40 e Å3
Special details top

Experimental. FT–IR as KBr disc (cm-1): v(COO)as 1603, v(COO)s 1347, v(O—Sn—O) 617, v(Sn—O) 448. 1H NMR: δ: phenyl protons 7.48–7.53 (9H, m); 7.80–7.95 (6H, m); benzene 6.65–6.67 (2H, d, J = 9.1 Hz); 8.06–8.08 (2H, d, J = 9.1 Hz); N-(CH2CH3)2 3.43–3.45 (4H, q, J = 7.1 Hz); 1.21–1.24 (6H, t, 6.8 Hz) p.p.m. 13 C NMR: δ: phenyl carbons Cipso 139.75, Cortho 137.39 (48.05 Hz), Cmeta 129.20 (63.16?Hz), Cpara 130.28; benzene 110.53, 116.29, 133.25, 151.41; N(CH2CH3)2 12.92, 44.92; COO 173.95 p.p.m. 119Sn NMR: δ: -127.33 p.p.m.

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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sn1A0.232737 (7)0.120962 (6)0.153830 (4)0.01695 (2)
O1A0.37995 (8)0.21015 (7)0.11846 (5)0.02091 (15)
O2A0.32743 (9)0.25267 (8)0.23606 (5)0.02427 (17)
N1A0.66931 (10)0.61659 (8)0.09829 (6)0.02212 (19)
C1A0.19788 (13)0.05763 (11)0.00837 (7)0.0257 (2)
H1AA0.13280.10960.00830.031*
C2A0.23065 (15)0.00048 (12)0.07150 (8)0.0309 (3)
H2AA0.18700.01450.11300.037*
C3A0.32769 (14)0.07687 (11)0.07272 (8)0.0287 (3)
H3AA0.34910.11480.11480.034*
C4A0.39246 (12)0.09737 (11)0.01103 (8)0.0261 (2)
H4AA0.45790.14900.01160.031*
C5A0.35976 (11)0.04080 (10)0.05197 (8)0.0231 (2)
H5AA0.40390.05530.09330.028*
C6A0.26195 (11)0.03735 (9)0.05451 (7)0.01990 (19)
C7A0.25580 (11)0.01300 (10)0.24940 (7)0.02001 (19)
C8A0.26221 (13)0.09309 (10)0.24174 (8)0.0248 (2)
H8AA0.25890.11640.19460.030*
C9A0.27349 (15)0.16427 (12)0.30406 (9)0.0312 (3)
H9AA0.27780.23470.29820.037*
C10A0.27837 (15)0.13070 (13)0.37458 (9)0.0322 (3)
H10A0.28750.17830.41590.039*
C11A0.26950 (17)0.02539 (13)0.38316 (8)0.0353 (3)
H11A0.27110.00240.43070.042*
C12A0.25828 (15)0.04580 (12)0.32118 (8)0.0298 (3)
H12A0.25240.11620.32760.036*
C13A0.02679 (11)0.21252 (10)0.11951 (7)0.0214 (2)
H13A0.01930.15730.08930.026*
C14A0.13456 (12)0.27974 (11)0.12385 (8)0.0255 (2)
H14A0.19820.26970.09630.031*
C15A0.14720 (12)0.36157 (11)0.16919 (8)0.0270 (2)
H15A0.21960.40610.17240.032*
C16A0.05207 (12)0.37719 (10)0.20981 (8)0.0259 (2)
H16A0.06060.43220.24020.031*
C17A0.05652 (11)0.31034 (10)0.20517 (8)0.0233 (2)
H17A0.12030.32130.23240.028*
C18A0.07047 (10)0.22695 (9)0.15998 (7)0.01852 (18)
C19A0.38771 (10)0.26945 (9)0.17306 (7)0.01899 (19)
C20A0.46500 (10)0.35646 (9)0.15350 (7)0.01793 (18)
C21A0.46492 (11)0.42999 (10)0.20563 (7)0.0208 (2)
H21A0.41990.42040.25350.025*
C22A0.52994 (11)0.51644 (10)0.18785 (7)0.0221 (2)
H22A0.52680.56450.22350.026*
C23A0.60150 (10)0.53301 (9)0.11603 (7)0.01842 (18)
C24A0.60097 (11)0.45818 (9)0.06362 (7)0.01928 (19)
H24A0.64660.46670.01590.023*
C25A0.53412 (11)0.37298 (9)0.08203 (7)0.01902 (19)
H25A0.53490.32550.04630.023*
C26A0.67789 (14)0.68969 (12)0.15369 (9)0.0294 (3)
H26A0.75820.71790.14310.035*
H26B0.67260.65350.20380.035*
C27A0.57548 (18)0.77772 (14)0.15292 (13)0.0453 (4)
H27A0.58450.82400.19010.068*
H27B0.49580.75030.16440.068*
H27C0.58130.81460.10370.068*
C28A0.73938 (12)0.63671 (10)0.02353 (8)0.0244 (2)
H28A0.74540.71060.01360.029*
H28B0.69420.61470.01440.029*
C29A0.86960 (14)0.58162 (13)0.01607 (10)0.0330 (3)
H29A0.91130.59750.03390.050*
H29B0.86430.50830.02470.050*
H29C0.91550.60420.05270.050*
Sn1B0.107692 (7)0.217522 (6)0.682315 (4)0.01738 (2)
O1B0.27305 (9)0.28618 (7)0.66038 (5)0.02198 (16)
O2B0.12953 (9)0.41812 (8)0.65603 (6)0.02370 (17)
N1B0.62957 (10)0.64992 (8)0.56881 (6)0.02054 (18)
C1B0.07930 (13)0.35602 (11)0.78514 (8)0.0266 (2)
H1BA0.07000.40570.74440.032*
C2B0.16359 (16)0.37705 (12)0.84897 (9)0.0348 (3)
H2BA0.21080.44050.85050.042*
C3B0.17734 (15)0.30379 (13)0.91024 (9)0.0325 (3)
H3BA0.23380.31810.95270.039*
C4B0.10692 (13)0.20913 (11)0.90819 (8)0.0269 (2)
H4BA0.11530.16020.94940.032*
C5B0.02383 (12)0.18770 (10)0.84433 (7)0.0228 (2)
H5BA0.02250.12390.84290.027*
C6B0.00882 (11)0.26069 (9)0.78211 (7)0.01954 (19)
C7B0.19764 (11)0.06534 (9)0.69858 (7)0.01995 (19)
C8B0.12848 (12)0.02100 (10)0.70771 (7)0.0222 (2)
H8BA0.04290.01190.70680.027*
C9B0.18659 (14)0.12029 (10)0.71819 (7)0.0251 (2)
H9BA0.13970.17700.72400.030*
C10B0.31376 (14)0.13510 (11)0.72001 (8)0.0274 (3)
H10B0.35200.20150.72790.033*
C11B0.38424 (13)0.05061 (11)0.71003 (8)0.0285 (3)
H11B0.46980.06050.71080.034*
C12B0.32661 (12)0.04897 (10)0.69878 (8)0.0237 (2)
H12B0.37440.10520.69130.028*
C13B0.04811 (13)0.14701 (10)0.53379 (8)0.0243 (2)
H13B0.09910.08860.54740.029*
C14B0.00514 (15)0.15228 (11)0.46682 (8)0.0303 (3)
H14B0.01070.09780.43590.036*
C15B0.08175 (16)0.23883 (12)0.44639 (8)0.0319 (3)
H15B0.11790.24220.40190.038*
C16B0.10446 (15)0.32042 (12)0.49240 (8)0.0301 (3)
H16B0.15540.37870.47860.036*
C17B0.05131 (13)0.31529 (10)0.55905 (8)0.0244 (2)
H17B0.06710.37020.58970.029*
C18B0.02563 (11)0.22841 (9)0.58046 (7)0.01913 (19)
C19B0.24126 (11)0.38604 (9)0.64970 (7)0.01962 (19)
C20B0.34318 (11)0.45291 (9)0.63042 (6)0.01827 (18)
C21B0.46664 (11)0.41264 (9)0.61181 (7)0.02008 (19)
H21B0.48520.34140.61290.024*
C22B0.56133 (11)0.47684 (9)0.59181 (7)0.01983 (19)
H22B0.64250.44810.57970.024*
C23B0.53688 (11)0.58575 (9)0.58939 (6)0.01799 (18)
C24B0.41208 (11)0.62549 (9)0.60930 (7)0.01957 (19)
H24B0.39290.69660.60910.023*
C25B0.31841 (11)0.56037 (9)0.62903 (7)0.01934 (19)
H25B0.23710.58850.64170.023*
C26B0.75955 (12)0.60989 (10)0.55081 (7)0.0231 (2)
H26C0.80410.66190.51870.028*
H26D0.76300.54950.52260.028*
C27B0.82382 (14)0.58069 (12)0.62100 (9)0.0297 (3)
H27D0.90860.55500.60620.045*
H27E0.78120.52810.65250.045*
H27F0.82230.64050.64870.045*
C28B0.60750 (13)0.76097 (9)0.57682 (8)0.0234 (2)
H28C0.68500.78720.58390.028*
H28D0.54880.77240.62180.028*
C29B0.55692 (17)0.82167 (12)0.50879 (9)0.0332 (3)
H29D0.54430.89380.51730.050*
H29E0.47910.79730.50210.050*
H29F0.61550.81220.46420.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn1A0.01533 (3)0.01867 (3)0.01684 (3)0.00027 (2)0.00050 (2)0.00571 (2)
O1A0.0188 (4)0.0216 (4)0.0221 (4)0.0024 (3)0.0012 (3)0.0059 (3)
O2A0.0214 (4)0.0282 (5)0.0222 (4)0.0039 (3)0.0027 (3)0.0029 (3)
N1A0.0211 (4)0.0215 (5)0.0247 (5)0.0030 (3)0.0038 (4)0.0039 (4)
C1A0.0306 (6)0.0265 (6)0.0197 (5)0.0017 (5)0.0028 (4)0.0053 (4)
C2A0.0383 (7)0.0361 (7)0.0191 (6)0.0000 (6)0.0041 (5)0.0081 (5)
C3A0.0330 (7)0.0301 (6)0.0232 (6)0.0066 (5)0.0050 (5)0.0125 (5)
C4A0.0230 (5)0.0264 (6)0.0288 (6)0.0025 (4)0.0045 (4)0.0132 (5)
C5A0.0194 (5)0.0259 (6)0.0249 (6)0.0008 (4)0.0006 (4)0.0115 (4)
C6A0.0211 (5)0.0202 (5)0.0187 (5)0.0027 (4)0.0007 (4)0.0065 (4)
C7A0.0158 (4)0.0247 (5)0.0196 (5)0.0020 (4)0.0007 (4)0.0043 (4)
C8A0.0272 (6)0.0236 (6)0.0237 (6)0.0009 (4)0.0039 (4)0.0033 (4)
C9A0.0349 (7)0.0271 (6)0.0314 (7)0.0021 (5)0.0060 (6)0.0007 (5)
C10A0.0321 (7)0.0373 (8)0.0278 (7)0.0102 (6)0.0073 (5)0.0066 (6)
C11A0.0467 (9)0.0418 (8)0.0198 (6)0.0181 (7)0.0041 (6)0.0006 (5)
C12A0.0399 (8)0.0301 (7)0.0204 (6)0.0109 (5)0.0000 (5)0.0047 (5)
C13A0.0192 (5)0.0271 (6)0.0182 (5)0.0026 (4)0.0017 (4)0.0034 (4)
C14A0.0191 (5)0.0351 (7)0.0212 (5)0.0001 (4)0.0040 (4)0.0021 (5)
C15A0.0220 (5)0.0260 (6)0.0291 (6)0.0053 (4)0.0001 (4)0.0048 (5)
C16A0.0234 (5)0.0200 (5)0.0326 (7)0.0032 (4)0.0011 (5)0.0059 (5)
C17A0.0186 (5)0.0240 (5)0.0282 (6)0.0001 (4)0.0020 (4)0.0095 (4)
C18A0.0166 (4)0.0202 (5)0.0183 (5)0.0005 (3)0.0011 (3)0.0030 (4)
C19A0.0146 (4)0.0214 (5)0.0204 (5)0.0013 (3)0.0014 (3)0.0031 (4)
C20A0.0147 (4)0.0214 (5)0.0177 (5)0.0003 (3)0.0021 (3)0.0029 (4)
C21A0.0183 (5)0.0279 (6)0.0165 (5)0.0016 (4)0.0019 (4)0.0046 (4)
C22A0.0201 (5)0.0277 (6)0.0198 (5)0.0019 (4)0.0035 (4)0.0079 (4)
C23A0.0157 (4)0.0200 (5)0.0200 (5)0.0008 (3)0.0048 (4)0.0026 (4)
C24A0.0181 (5)0.0213 (5)0.0178 (5)0.0000 (4)0.0004 (4)0.0029 (4)
C25A0.0178 (4)0.0195 (5)0.0194 (5)0.0009 (3)0.0007 (4)0.0046 (4)
C26A0.0301 (6)0.0309 (7)0.0311 (7)0.0087 (5)0.0091 (5)0.0083 (5)
C27A0.0433 (9)0.0332 (8)0.0609 (12)0.0007 (7)0.0020 (8)0.0240 (8)
C28A0.0245 (5)0.0218 (5)0.0261 (6)0.0028 (4)0.0045 (4)0.0041 (4)
C29A0.0233 (6)0.0351 (7)0.0366 (8)0.0021 (5)0.0038 (5)0.0069 (6)
Sn1B0.01789 (3)0.01769 (3)0.01621 (3)0.00167 (2)0.00086 (2)0.00145 (2)
O1B0.0224 (4)0.0202 (4)0.0234 (4)0.0046 (3)0.0019 (3)0.0007 (3)
O2B0.0206 (4)0.0262 (4)0.0246 (4)0.0040 (3)0.0019 (3)0.0029 (3)
N1B0.0217 (4)0.0182 (4)0.0220 (5)0.0041 (3)0.0006 (3)0.0038 (3)
C1B0.0311 (6)0.0239 (6)0.0223 (6)0.0022 (4)0.0014 (5)0.0012 (4)
C2B0.0395 (8)0.0296 (7)0.0307 (7)0.0072 (6)0.0065 (6)0.0057 (6)
C3B0.0354 (7)0.0357 (7)0.0239 (6)0.0009 (6)0.0069 (5)0.0071 (5)
C4B0.0296 (6)0.0312 (6)0.0191 (5)0.0053 (5)0.0012 (4)0.0017 (5)
C5B0.0240 (5)0.0245 (5)0.0192 (5)0.0021 (4)0.0008 (4)0.0009 (4)
C6B0.0191 (5)0.0219 (5)0.0177 (5)0.0021 (4)0.0012 (4)0.0030 (4)
C7B0.0221 (5)0.0188 (5)0.0180 (5)0.0013 (4)0.0002 (4)0.0012 (4)
C8B0.0235 (5)0.0214 (5)0.0207 (5)0.0035 (4)0.0005 (4)0.0004 (4)
C9B0.0349 (7)0.0205 (5)0.0187 (5)0.0043 (4)0.0020 (4)0.0008 (4)
C10B0.0362 (7)0.0213 (5)0.0216 (6)0.0050 (5)0.0022 (5)0.0026 (4)
C11B0.0245 (6)0.0304 (6)0.0283 (6)0.0051 (5)0.0001 (5)0.0031 (5)
C12B0.0213 (5)0.0241 (5)0.0248 (6)0.0011 (4)0.0011 (4)0.0015 (4)
C13B0.0291 (6)0.0207 (5)0.0234 (6)0.0001 (4)0.0048 (4)0.0043 (4)
C14B0.0405 (8)0.0270 (6)0.0253 (6)0.0012 (5)0.0086 (5)0.0099 (5)
C15B0.0417 (8)0.0328 (7)0.0234 (6)0.0021 (6)0.0117 (5)0.0081 (5)
C16B0.0362 (7)0.0289 (6)0.0258 (6)0.0063 (5)0.0110 (5)0.0053 (5)
C17B0.0279 (6)0.0235 (5)0.0226 (5)0.0030 (4)0.0059 (4)0.0069 (4)
C18B0.0200 (5)0.0196 (5)0.0177 (5)0.0026 (4)0.0011 (4)0.0025 (4)
C19B0.0231 (5)0.0212 (5)0.0150 (4)0.0046 (4)0.0019 (4)0.0018 (4)
C20B0.0208 (5)0.0189 (5)0.0155 (4)0.0031 (3)0.0023 (4)0.0019 (4)
C21B0.0223 (5)0.0179 (5)0.0202 (5)0.0021 (4)0.0017 (4)0.0034 (4)
C22B0.0203 (5)0.0189 (5)0.0202 (5)0.0015 (4)0.0005 (4)0.0044 (4)
C23B0.0215 (5)0.0181 (5)0.0150 (4)0.0031 (3)0.0022 (3)0.0031 (3)
C24B0.0234 (5)0.0173 (5)0.0183 (5)0.0012 (4)0.0029 (4)0.0025 (4)
C25B0.0199 (5)0.0212 (5)0.0170 (5)0.0004 (4)0.0028 (4)0.0023 (4)
C26B0.0231 (5)0.0232 (5)0.0227 (5)0.0052 (4)0.0026 (4)0.0058 (4)
C27B0.0261 (6)0.0310 (7)0.0332 (7)0.0009 (5)0.0067 (5)0.0087 (5)
C28B0.0295 (6)0.0179 (5)0.0236 (5)0.0053 (4)0.0022 (4)0.0042 (4)
C29B0.0455 (8)0.0233 (6)0.0302 (7)0.0023 (5)0.0056 (6)0.0021 (5)
Geometric parameters (Å, º) top
Sn1A—O1A2.0686 (9)Sn1B—O1B2.0639 (9)
Sn1A—C18A2.1285 (11)Sn1B—C18B2.1240 (12)
Sn1A—C7A2.1365 (13)Sn1B—C6B2.1301 (12)
Sn1A—C6A2.1413 (12)Sn1B—C7B2.1362 (12)
O1A—C19A1.3176 (15)O1B—C19B1.3166 (15)
O2A—C19A1.2364 (15)O2B—C19B1.2397 (15)
N1A—C23A1.3659 (16)N1B—C23B1.3652 (15)
N1A—C26A1.4559 (17)N1B—C28B1.4612 (16)
N1A—C28A1.4608 (18)N1B—C26B1.4620 (17)
C1A—C6A1.3945 (18)C1B—C2B1.394 (2)
C1A—C2A1.3972 (19)C1B—C6B1.3956 (18)
C1A—H1AA0.9300C1B—H1BA0.9300
C2A—C3A1.385 (2)C2B—C3B1.387 (2)
C2A—H2AA0.9300C2B—H2BA0.9300
C3A—C4A1.381 (2)C3B—C4B1.387 (2)
C3A—H3AA0.9300C3B—H3BA0.9300
C4A—C5A1.3909 (18)C4B—C5B1.3883 (19)
C4A—H4AA0.9300C4B—H4BA0.9300
C5A—C6A1.3974 (18)C5B—C6B1.3981 (17)
C5A—H5AA0.9300C5B—H5BA0.9300
C7A—C12A1.3954 (18)C7B—C12B1.3995 (18)
C7A—C8A1.3969 (18)C7B—C8B1.4011 (17)
C8A—C9A1.393 (2)C8B—C9B1.3911 (19)
C8A—H8AA0.9300C8B—H8BA0.9300
C9A—C10A1.383 (2)C9B—C10B1.383 (2)
C9A—H9AA0.9300C9B—H9BA0.9300
C10A—C11A1.388 (2)C10B—C11B1.389 (2)
C10A—H10A0.9300C10B—H10B0.9300
C11A—C12A1.389 (2)C11B—C12B1.3941 (19)
C11A—H11A0.9300C11B—H11B0.9300
C12A—H12A0.9300C12B—H12B0.9300
C13A—C14A1.3904 (18)C13B—C18B1.3934 (17)
C13A—C18A1.3988 (16)C13B—C14B1.3939 (19)
C13A—H13A0.9300C13B—H13B0.9300
C14A—C15A1.385 (2)C14B—C15B1.386 (2)
C14A—H14A0.9300C14B—H14B0.9300
C15A—C16A1.385 (2)C15B—C16B1.388 (2)
C15A—H15A0.9300C15B—H15B0.9300
C16A—C17A1.3947 (18)C16B—C17B1.3883 (19)
C16A—H16A0.9300C16B—H16B0.9300
C17A—C18A1.3990 (17)C17B—C18B1.3961 (18)
C17A—H17A0.9300C17B—H17B0.9300
C19A—C20A1.4676 (17)C19B—C20B1.4640 (16)
C20A—C21A1.3986 (17)C20B—C25B1.3989 (17)
C20A—C25A1.4017 (17)C20B—C21B1.4007 (17)
C21A—C22A1.3798 (18)C21B—C22B1.3811 (17)
C21A—H21A0.9300C21B—H21B0.9300
C22A—C23A1.4183 (18)C22B—C23B1.4162 (16)
C22A—H22A0.9300C22B—H22B0.9300
C23A—C24A1.4160 (17)C23B—C24B1.4152 (17)
C24A—C25A1.3785 (17)C24B—C25B1.3799 (17)
C24A—H24A0.9300C24B—H24B0.9300
C25A—H25A0.9300C25B—H25B0.9300
C26A—C27A1.519 (2)C26B—C27B1.520 (2)
C26A—H26A0.9700C26B—H26C0.9700
C26A—H26B0.9700C26B—H26D0.9700
C27A—H27A0.9600C27B—H27D0.9600
C27A—H27B0.9600C27B—H27E0.9600
C27A—H27C0.9600C27B—H27F0.9600
C28A—C29A1.519 (2)C28B—C29B1.526 (2)
C28A—H28A0.9700C28B—H28C0.9700
C28A—H28B0.9700C28B—H28D0.9700
C29A—H29A0.9600C29B—H29D0.9600
C29A—H29B0.9600C29B—H29E0.9600
C29A—H29C0.9600C29B—H29F0.9600
O1A—Sn1A—C18A105.41 (4)O1B—Sn1B—C18B108.36 (4)
O1A—Sn1A—C7A115.32 (4)O1B—Sn1B—C6B114.95 (4)
C18A—Sn1A—C7A117.81 (4)C18B—Sn1B—C6B117.40 (5)
O1A—Sn1A—C6A94.13 (4)O1B—Sn1B—C7B93.66 (4)
C18A—Sn1A—C6A113.72 (5)C18B—Sn1B—C7B108.42 (5)
C7A—Sn1A—C6A108.11 (5)C6B—Sn1B—C7B111.40 (5)
C19A—O1A—Sn1A107.48 (7)C19B—O1B—Sn1B105.56 (8)
C23A—N1A—C26A121.63 (11)C23B—N1B—C28B121.29 (11)
C23A—N1A—C28A122.21 (11)C23B—N1B—C26B121.82 (10)
C26A—N1A—C28A116.15 (11)C28B—N1B—C26B116.01 (10)
C6A—C1A—C2A120.52 (13)C2B—C1B—C6B120.23 (13)
C6A—C1A—H1AA119.7C2B—C1B—H1BA119.9
C2A—C1A—H1AA119.7C6B—C1B—H1BA119.9
C3A—C2A—C1A120.49 (13)C3B—C2B—C1B120.30 (14)
C3A—C2A—H2AA119.8C3B—C2B—H2BA119.9
C1A—C2A—H2AA119.8C1B—C2B—H2BA119.9
C4A—C3A—C2A119.62 (12)C2B—C3B—C4B120.00 (13)
C4A—C3A—H3AA120.2C2B—C3B—H3BA120.0
C2A—C3A—H3AA120.2C4B—C3B—H3BA120.0
C3A—C4A—C5A119.99 (13)C3B—C4B—C5B119.75 (13)
C3A—C4A—H4AA120.0C3B—C4B—H4BA120.1
C5A—C4A—H4AA120.0C5B—C4B—H4BA120.1
C4A—C5A—C6A121.35 (12)C4B—C5B—C6B120.97 (12)
C4A—C5A—H5AA119.3C4B—C5B—H5BA119.5
C6A—C5A—H5AA119.3C6B—C5B—H5BA119.5
C1A—C6A—C5A118.03 (11)C1B—C6B—C5B118.75 (12)
C1A—C6A—Sn1A126.23 (9)C1B—C6B—Sn1B122.16 (9)
C5A—C6A—Sn1A115.64 (9)C5B—C6B—Sn1B118.83 (9)
C12A—C7A—C8A118.38 (12)C12B—C7B—C8B118.35 (11)
C12A—C7A—Sn1A121.48 (10)C12B—C7B—Sn1B121.23 (9)
C8A—C7A—Sn1A120.06 (9)C8B—C7B—Sn1B120.41 (9)
C9A—C8A—C7A120.66 (13)C9B—C8B—C7B120.65 (12)
C9A—C8A—H8AA119.7C9B—C8B—H8BA119.7
C7A—C8A—H8AA119.7C7B—C8B—H8BA119.7
C10A—C9A—C8A120.32 (14)C10B—C9B—C8B120.33 (12)
C10A—C9A—H9AA119.8C10B—C9B—H9BA119.8
C8A—C9A—H9AA119.8C8B—C9B—H9BA119.8
C9A—C10A—C11A119.50 (14)C9B—C10B—C11B119.90 (12)
C9A—C10A—H10A120.2C9B—C10B—H10B120.1
C11A—C10A—H10A120.2C11B—C10B—H10B120.1
C10A—C11A—C12A120.33 (14)C10B—C11B—C12B119.98 (13)
C10A—C11A—H11A119.8C10B—C11B—H11B120.0
C12A—C11A—H11A119.8C12B—C11B—H11B120.0
C11A—C12A—C7A120.78 (14)C11B—C12B—C7B120.76 (12)
C11A—C12A—H12A119.6C11B—C12B—H12B119.6
C7A—C12A—H12A119.6C7B—C12B—H12B119.6
C14A—C13A—C18A120.76 (12)C18B—C13B—C14B120.59 (12)
C14A—C13A—H13A119.6C18B—C13B—H13B119.7
C18A—C13A—H13A119.6C14B—C13B—H13B119.7
C15A—C14A—C13A120.08 (12)C15B—C14B—C13B119.96 (13)
C15A—C14A—H14A120.0C15B—C14B—H14B120.0
C13A—C14A—H14A120.0C13B—C14B—H14B120.0
C14A—C15A—C16A120.09 (12)C14B—C15B—C16B119.88 (13)
C14A—C15A—H15A120.0C14B—C15B—H15B120.1
C16A—C15A—H15A120.0C16B—C15B—H15B120.1
C15A—C16A—C17A119.99 (12)C15B—C16B—C17B120.19 (13)
C15A—C16A—H16A120.0C15B—C16B—H16B119.9
C17A—C16A—H16A120.0C17B—C16B—H16B119.9
C16A—C17A—C18A120.64 (12)C16B—C17B—C18B120.53 (12)
C16A—C17A—H17A119.7C16B—C17B—H17B119.7
C18A—C17A—H17A119.7C18B—C17B—H17B119.7
C13A—C18A—C17A118.44 (11)C13B—C18B—C17B118.85 (11)
C13A—C18A—Sn1A119.85 (9)C13B—C18B—Sn1B119.59 (9)
C17A—C18A—Sn1A121.70 (8)C17B—C18B—Sn1B121.56 (9)
O2A—C19A—O1A119.82 (11)O2B—C19B—O1B119.52 (11)
O2A—C19A—C20A123.42 (11)O2B—C19B—C20B123.94 (11)
O1A—C19A—C20A116.69 (10)O1B—C19B—C20B116.54 (11)
C21A—C20A—C25A117.78 (11)C25B—C20B—C21B118.08 (11)
C21A—C20A—C19A119.70 (11)C25B—C20B—C19B120.03 (11)
C25A—C20A—C19A122.39 (10)C21B—C20B—C19B121.88 (11)
C22A—C21A—C20A121.63 (11)C22B—C21B—C20B121.20 (11)
C22A—C21A—H21A119.2C22B—C21B—H21B119.4
C20A—C21A—H21A119.2C20B—C21B—H21B119.4
C21A—C22A—C23A120.94 (11)C21B—C22B—C23B121.10 (11)
C21A—C22A—H22A119.5C21B—C22B—H22B119.5
C23A—C22A—H22A119.5C23B—C22B—H22B119.5
N1A—C23A—C24A121.28 (11)N1B—C23B—C24B121.25 (11)
N1A—C23A—C22A121.70 (11)N1B—C23B—C22B121.56 (11)
C24A—C23A—C22A117.02 (11)C24B—C23B—C22B117.19 (10)
C25A—C24A—C23A121.23 (11)C25B—C24B—C23B121.05 (11)
C25A—C24A—H24A119.4C25B—C24B—H24B119.5
C23A—C24A—H24A119.4C23B—C24B—H24B119.5
C24A—C25A—C20A121.39 (11)C24B—C25B—C20B121.38 (11)
C24A—C25A—H25A119.3C24B—C25B—H25B119.3
C20A—C25A—H25A119.3C20B—C25B—H25B119.3
N1A—C26A—C27A112.17 (12)N1B—C26B—C27B112.69 (11)
N1A—C26A—H26A109.2N1B—C26B—H26C109.1
C27A—C26A—H26A109.2C27B—C26B—H26C109.1
N1A—C26A—H26B109.2N1B—C26B—H26D109.1
C27A—C26A—H26B109.2C27B—C26B—H26D109.1
H26A—C26A—H26B107.9H26C—C26B—H26D107.8
C26A—C27A—H27A109.5C26B—C27B—H27D109.5
C26A—C27A—H27B109.5C26B—C27B—H27E109.5
H27A—C27A—H27B109.5H27D—C27B—H27E109.5
C26A—C27A—H27C109.5C26B—C27B—H27F109.5
H27A—C27A—H27C109.5H27D—C27B—H27F109.5
H27B—C27A—H27C109.5H27E—C27B—H27F109.5
N1A—C28A—C29A112.99 (11)N1B—C28B—C29B113.27 (11)
N1A—C28A—H28A109.0N1B—C28B—H28C108.9
C29A—C28A—H28A109.0C29B—C28B—H28C108.9
N1A—C28A—H28B109.0N1B—C28B—H28D108.9
C29A—C28A—H28B109.0C29B—C28B—H28D108.9
H28A—C28A—H28B107.8H28C—C28B—H28D107.7
C28A—C29A—H29A109.5C28B—C29B—H29D109.5
C28A—C29A—H29B109.5C28B—C29B—H29E109.5
H29A—C29A—H29B109.5H29D—C29B—H29E109.5
C28A—C29A—H29C109.5C28B—C29B—H29F109.5
H29A—C29A—H29C109.5H29D—C29B—H29F109.5
H29B—C29A—H29C109.5H29E—C29B—H29F109.5
C18A—Sn1A—O1A—C19A66.58 (8)C18B—Sn1B—O1B—C19B70.76 (8)
C7A—Sn1A—O1A—C19A65.16 (9)C6B—Sn1B—O1B—C19B62.80 (8)
C6A—Sn1A—O1A—C19A177.42 (8)C7B—Sn1B—O1B—C19B178.46 (8)
C6A—C1A—C2A—C3A0.3 (2)C6B—C1B—C2B—C3B0.6 (2)
C1A—C2A—C3A—C4A0.1 (2)C1B—C2B—C3B—C4B0.1 (3)
C2A—C3A—C4A—C5A0.3 (2)C2B—C3B—C4B—C5B0.7 (2)
C3A—C4A—C5A—C6A0.1 (2)C3B—C4B—C5B—C6B0.7 (2)
C2A—C1A—C6A—C5A0.5 (2)C2B—C1B—C6B—C5B0.5 (2)
C2A—C1A—C6A—Sn1A176.52 (11)C2B—C1B—C6B—Sn1B173.59 (12)
C4A—C5A—C6A—C1A0.30 (19)C4B—C5B—C6B—C1B0.12 (19)
C4A—C5A—C6A—Sn1A176.75 (10)C4B—C5B—C6B—Sn1B174.43 (10)
O1A—Sn1A—C6A—C1A98.41 (11)O1B—Sn1B—C6B—C1B76.24 (11)
C18A—Sn1A—C6A—C1A10.41 (13)C18B—Sn1B—C6B—C1B52.98 (12)
C7A—Sn1A—C6A—C1A143.25 (11)C7B—Sn1B—C6B—C1B178.81 (10)
O1A—Sn1A—C6A—C5A77.70 (10)O1B—Sn1B—C6B—C5B109.64 (10)
C18A—Sn1A—C6A—C5A173.47 (9)C18B—Sn1B—C6B—C5B121.13 (9)
C7A—Sn1A—C6A—C5A40.64 (10)C7B—Sn1B—C6B—C5B4.70 (11)
O1A—Sn1A—C7A—C12A67.85 (12)O1B—Sn1B—C7B—C12B5.88 (11)
C18A—Sn1A—C7A—C12A57.73 (12)C18B—Sn1B—C7B—C12B116.61 (10)
C6A—Sn1A—C7A—C12A171.65 (11)C6B—Sn1B—C7B—C12B112.74 (10)
O1A—Sn1A—C7A—C8A115.53 (10)O1B—Sn1B—C7B—C8B172.72 (10)
C18A—Sn1A—C7A—C8A118.89 (10)C18B—Sn1B—C7B—C8B61.99 (11)
C6A—Sn1A—C7A—C8A11.73 (11)C6B—Sn1B—C7B—C8B68.66 (11)
C12A—C7A—C8A—C9A1.3 (2)C12B—C7B—C8B—C9B1.25 (19)
Sn1A—C7A—C8A—C9A178.07 (11)Sn1B—C7B—C8B—C9B179.89 (10)
C7A—C8A—C9A—C10A0.1 (2)C7B—C8B—C9B—C10B0.2 (2)
C8A—C9A—C10A—C11A1.2 (2)C8B—C9B—C10B—C11B1.1 (2)
C9A—C10A—C11A—C12A1.3 (3)C9B—C10B—C11B—C12B0.5 (2)
C10A—C11A—C12A—C7A0.0 (2)C10B—C11B—C12B—C7B1.0 (2)
C8A—C7A—C12A—C11A1.3 (2)C8B—C7B—C12B—C11B1.87 (19)
Sn1A—C7A—C12A—C11A178.01 (12)Sn1B—C7B—C12B—C11B179.50 (10)
C18A—C13A—C14A—C15A0.6 (2)C18B—C13B—C14B—C15B0.4 (2)
C13A—C14A—C15A—C16A0.6 (2)C13B—C14B—C15B—C16B0.5 (3)
C14A—C15A—C16A—C17A0.1 (2)C14B—C15B—C16B—C17B0.4 (3)
C15A—C16A—C17A—C18A0.3 (2)C15B—C16B—C17B—C18B0.2 (2)
C14A—C13A—C18A—C17A0.27 (19)C14B—C13B—C18B—C17B0.1 (2)
C14A—C13A—C18A—Sn1A178.79 (10)C14B—C13B—C18B—Sn1B179.75 (11)
C16A—C17A—C18A—C13A0.18 (19)C16B—C17B—C18B—C13B0.0 (2)
C16A—C17A—C18A—Sn1A178.31 (10)C16B—C17B—C18B—Sn1B179.65 (11)
O1A—Sn1A—C18A—C13A124.31 (10)O1B—Sn1B—C18B—C13B93.73 (10)
C7A—Sn1A—C18A—C13A105.38 (10)C6B—Sn1B—C18B—C13B134.00 (10)
C6A—Sn1A—C18A—C13A22.61 (11)C7B—Sn1B—C18B—C13B6.72 (11)
O1A—Sn1A—C18A—C17A57.22 (11)O1B—Sn1B—C18B—C17B86.62 (11)
C7A—Sn1A—C18A—C17A73.09 (11)C6B—Sn1B—C18B—C17B45.65 (12)
C6A—Sn1A—C18A—C17A158.92 (10)C7B—Sn1B—C18B—C17B172.93 (10)
Sn1A—O1A—C19A—O2A11.67 (13)Sn1B—O1B—C19B—O2B1.75 (13)
Sn1A—O1A—C19A—C20A165.51 (8)Sn1B—O1B—C19B—C20B178.03 (8)
O2A—C19A—C20A—C21A5.14 (17)O2B—C19B—C20B—C25B9.57 (18)
O1A—C19A—C20A—C21A171.93 (11)O1B—C19B—C20B—C25B170.66 (11)
O2A—C19A—C20A—C25A178.96 (11)O2B—C19B—C20B—C21B169.39 (12)
O1A—C19A—C20A—C25A3.97 (16)O1B—C19B—C20B—C21B10.37 (16)
C25A—C20A—C21A—C22A0.25 (17)C25B—C20B—C21B—C22B0.71 (17)
C19A—C20A—C21A—C22A175.83 (11)C19B—C20B—C21B—C22B178.28 (11)
C20A—C21A—C22A—C23A1.15 (18)C20B—C21B—C22B—C23B0.02 (18)
C26A—N1A—C23A—C24A175.31 (12)C28B—N1B—C23B—C24B8.88 (17)
C28A—N1A—C23A—C24A3.34 (17)C26B—N1B—C23B—C24B177.71 (11)
C26A—N1A—C23A—C22A3.85 (18)C28B—N1B—C23B—C22B171.06 (11)
C28A—N1A—C23A—C22A177.50 (11)C26B—N1B—C23B—C22B2.23 (17)
C21A—C22A—C23A—N1A178.06 (11)C21B—C22B—C23B—N1B179.20 (11)
C21A—C22A—C23A—C24A1.13 (17)C21B—C22B—C23B—C24B0.86 (17)
N1A—C23A—C24A—C25A178.93 (11)N1B—C23B—C24B—C25B179.08 (11)
C22A—C23A—C24A—C25A0.26 (17)C22B—C23B—C24B—C25B0.98 (17)
C23A—C24A—C25A—C20A0.62 (17)C23B—C24B—C25B—C20B0.27 (18)
C21A—C20A—C25A—C24A0.63 (17)C21B—C20B—C25B—C24B0.59 (17)
C19A—C20A—C25A—C24A176.60 (11)C19B—C20B—C25B—C24B178.42 (11)
C23A—N1A—C26A—C27A89.89 (17)C23B—N1B—C26B—C27B82.00 (14)
C28A—N1A—C26A—C27A91.38 (16)C28B—N1B—C26B—C27B87.39 (14)
C23A—N1A—C28A—C29A86.75 (15)C23B—N1B—C28B—C29B86.42 (15)
C26A—N1A—C28A—C29A91.97 (15)C26B—N1B—C28B—C29B104.13 (14)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4A—H4AA···O1Ai0.932.553.239 (2)132
C1B—H1BA···O2B0.932.523.121 (2)123
C12A—H12A···O2A0.932.433.080 (2)127
C12B—H12B···O1B0.932.553.120 (2)120
C17A—H17A···O2A0.932.353.082 (2)135
C8A—H8AA···Cg1ii0.933.153.795 (2)128
C10A—H10A···Cg2ii0.933.063.462 (2)108
C4B—H4BA···Cg3ii0.932.853.567 (2)135
C9B—H9BA···Cg4ii0.932.593.327 (1)137
C15A—H15A···Cg5iii0.932.853.661 (1)146
C22A—H22A···Cg6iv0.933.133.653 (1)118
C26B—H26C···Cg2iv0.972.883.723 (1)146
C29A—H29A···Cg4v0.962.873.799 (2)162
Symmetry codes: (i) x+1, y, z; (ii) x, y, z+1; (iii) x1, y, z; (iv) x+1, y+1, z+1; (v) x+1, y+1, z.
 

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