Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807062411/ng2382sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807062411/ng2382Isup2.hkl |
CCDC reference: 674073
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- Disorder in main residue
- R factor = 0.029
- wR factor = 0.060
- Data-to-parameter ratio = 35.0
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem... m
Author Response: There is no additional symmetry. The crystal is a twin. |
Alert level B PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT115_ALERT_5_B ADDSYM Detects Noncrystallographic Inversion ... 89 PerFi PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.87 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C19A - C20E .. 9.43 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C20A - C20E .. 11.74 su
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.386 From the CIF: _refine_ls_abs_structure_Flack_su 0.009 PLAT033_ALERT_2_C Flack Parameter Value Deviates from zero ....... 0.39 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 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) ... 2.70 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.96 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sn1A - O4A .. 7.29 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sn1B - O4B .. 7.56 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sn1C - O2C .. 5.34 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sn1D - O2D .. 6.44 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19E PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc. PLAT318_ALERT_2_C Check Hybridisation of N2A in Main Residue . ? PLAT420_ALERT_2_C D-H Without Acceptor N1A - H1AB ... ? PLAT420_ALERT_2_C D-H Without Acceptor N1B - H1NC ... ? PLAT420_ALERT_2_C D-H Without Acceptor N2C - H1NF ... ? PLAT420_ALERT_2_C D-H Without Acceptor N1D - H1NG ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 40
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 35.00 From the CIF: _reflns_number_total 41599 Count of symmetry unique reflns 22249 Completeness (_total/calc) 186.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 19350 Fraction of Friedel pairs measured 0.870 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
1 ALERT level A = In general: serious problem 65 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 77 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
For related structures of organotin carboxylates, see: Win et al. (2007); Yearwood et al. (2002). For literature on the coordination chemistry and bioactivity of organotin compounds, see, for example: Gielen et al. (2000); Molloy et al. (1984); Novelli et al. (1999); Szorcsik et al. (2004); Yin et al. (2006); Teoh et al. (1997); Tian et al. (2005); Win et al. (2006, 2007); Willem et al. (1997); Yin et al. (2005)..
The title complex was obtained by heating under reflux a 1:2 molar mixture of dibutyltin(IV) oxide (0.75 g, 3 mmol) and 4-(methylamino)benzoic acid (0.91 g, 6 mmol) in toluene-ethanol (4:1, v/v) (50 ml) for 4 h. A clear transparent solution was isolated by filtration and kept in a bottle. After 14 days, colourless crystals (0.54 g, 34% yield) were obtained. M.p. 427–428 K. Calculated for C24H34N2O4Sn: C 54.06, H 6.43, N 5.25 and Sn 22.61%; analysis found C 55.63, H 5.89, N 5.48 and Sn 22.61%.
H atoms attached to N atom except for N2A were located from the difference map and isotropically refined. The remainding H atoms were positioned geometrically and allowed to ride on their parent atoms, with N—H distance of 0.82 Å and C—H = 0.93 Å for aromatic rings and in the ranges 0.96–0.97 Å for CH2 and CH3. The Uiso values were constrained to be 1.5Ueq of the carrier atom for methyl H atoms and 1.2Ueq for the remaining H atoms. A rotating group model was used for the methyl groups. The highest residual electron density peak is located at 0.58 Å from Sn1C and the deepest hole is located at 0.74 Å from Sn1D. The crystal is a twin and the refined BASF value is 0.396(0.009).
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2 (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL (Sheldrick, 1998); molecular graphics: SHELXTL (Sheldrick, 1998); software used to prepare material for publication: SHELXTL (Sheldrick, 1998) and PLATON (Spek, 2003).
[Sn(C4H9)2(C8H8NO2)2] | F(000) = 2192 |
Mr = 533.22 | Dx = 1.456 Mg m−3 |
Monoclinic, P21 | Melting point = 427–428 K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 15.4440 (3) Å | Cell parameters from 41599 reflections |
b = 11.7770 (2) Å | θ = 0.8–35.0° |
c = 27.2069 (5) Å | µ = 1.08 mm−1 |
β = 100.482 (1)° | T = 100 K |
V = 4865.92 (15) Å3 | Block, colourless |
Z = 8 | 0.57 × 0.50 × 0.35 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 41599 independent reflections |
Radiation source: medium-focus sealed tube | 37515 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
Detector resolution: 8.33 pixels mm-1 | θmax = 35.0°, θmin = 0.8° |
ϕ and ω scans | h = −24→24 |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | k = −19→19 |
Tmin = 0.577, Tmax = 0.701 | l = −43→43 |
106321 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.029 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.060 | w = 1/[σ2(Fo2) + (0.0187P)2 + 1.5089P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.005 |
41599 reflections | Δρmax = 0.55 e Å−3 |
1187 parameters | Δρmin = −0.78 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 19384 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.386 (9) |
[Sn(C4H9)2(C8H8NO2)2] | V = 4865.92 (15) Å3 |
Mr = 533.22 | Z = 8 |
Monoclinic, P21 | Mo Kα radiation |
a = 15.4440 (3) Å | µ = 1.08 mm−1 |
b = 11.7770 (2) Å | T = 100 K |
c = 27.2069 (5) Å | 0.57 × 0.50 × 0.35 mm |
β = 100.482 (1)° |
Bruker SMART APEXII CCD area-detector diffractometer | 41599 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | 37515 reflections with I > 2σ(I) |
Tmin = 0.577, Tmax = 0.701 | Rint = 0.031 |
106321 measured reflections |
R[F2 > 2σ(F2)] = 0.029 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.060 | Δρmax = 0.55 e Å−3 |
S = 1.04 | Δρmin = −0.78 e Å−3 |
41599 reflections | Absolute structure: Flack (1983), 19384 Friedel pairs |
1187 parameters | Absolute structure parameter: 0.386 (9) |
1 restraint |
Experimental. The low-temparture data was collected with the Oxford Cyrosystem Cobra low-temperature attachment. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sn1A | 0.732628 (10) | 0.544969 (10) | 0.057900 (5) | 0.01736 (3) | |
N1A | 0.61588 (16) | 0.1306 (2) | −0.19094 (9) | 0.0326 (5) | |
H1AB | 0.5711 | 0.0859 | −0.1946 | 0.039* | |
N2A | 1.09439 (16) | 1.0706 (2) | 0.05754 (9) | 0.0293 (5) | |
H2AB | 1.1027 | 1.0876 | 0.0280 | 0.035* | |
O1A | 0.64204 (13) | 0.38967 (17) | 0.01865 (7) | 0.0251 (4) | |
O2A | 0.74456 (11) | 0.47719 (15) | −0.01322 (6) | 0.0215 (3) | |
O3A | 0.83615 (11) | 0.64668 (15) | 0.03912 (6) | 0.0212 (3) | |
O4A | 0.81181 (11) | 0.71292 (14) | 0.11119 (6) | 0.0201 (3) | |
C1A | 0.59769 (18) | 0.2520 (3) | −0.06929 (10) | 0.0303 (6) | |
H1AA | 0.5622 | 0.2443 | −0.0453 | 0.036* | |
C2A | 0.58154 (19) | 0.1864 (3) | −0.11199 (11) | 0.0344 (6) | |
H2AA | 0.5350 | 0.1352 | −0.1164 | 0.041* | |
C3A | 0.63355 (17) | 0.1954 (2) | −0.14870 (9) | 0.0257 (5) | |
C4A | 0.70370 (16) | 0.2726 (2) | −0.14095 (9) | 0.0227 (4) | |
H4AA | 0.7400 | 0.2792 | −0.1646 | 0.027* | |
C5A | 0.71934 (16) | 0.3392 (2) | −0.09807 (8) | 0.0210 (4) | |
H5AA | 0.7656 | 0.3910 | −0.0936 | 0.025* | |
C6A | 0.66712 (16) | 0.3297 (2) | −0.06191 (8) | 0.0205 (4) | |
C7A | 0.68368 (16) | 0.4004 (2) | −0.01667 (9) | 0.0207 (4) | |
C8A | 0.6677 (2) | 0.1329 (3) | −0.22946 (11) | 0.0370 (7) | |
H8AA | 0.6434 | 0.0810 | −0.2555 | 0.055* | |
H8AB | 0.7271 | 0.1109 | −0.2158 | 0.055* | |
H8AC | 0.6675 | 0.2082 | −0.2429 | 0.055* | |
C9A | 0.94627 (17) | 0.8284 (2) | 0.02603 (9) | 0.0203 (4) | |
H9AA | 0.9277 | 0.7804 | −0.0010 | 0.024* | |
C10A | 1.00510 (19) | 0.9144 (3) | 0.02192 (10) | 0.0243 (5) | |
H10A | 1.0247 | 0.9249 | −0.0081 | 0.029* | |
C11A | 1.03589 (17) | 0.9862 (2) | 0.06248 (10) | 0.0218 (5) | |
C12A | 1.00413 (16) | 0.9706 (2) | 0.10701 (9) | 0.0197 (4) | |
H12A | 1.0240 | 1.0171 | 0.1344 | 0.024* | |
C13A | 0.94305 (16) | 0.8858 (2) | 0.11050 (9) | 0.0199 (5) | |
H13A | 0.9210 | 0.8777 | 0.1399 | 0.024* | |
C14A | 0.91424 (15) | 0.8127 (2) | 0.07056 (8) | 0.0163 (4) | |
C15A | 0.85121 (14) | 0.7213 (2) | 0.07503 (8) | 0.0165 (4) | |
C16A | 1.14278 (17) | 1.1324 (2) | 0.09923 (11) | 0.0331 (6) | |
H16A | 1.1844 | 1.1817 | 0.0878 | 0.050* | |
H16B | 1.1735 | 1.0799 | 0.1233 | 0.050* | |
H16C | 1.1027 | 1.1767 | 0.1145 | 0.050* | |
C17A | 0.62339 (17) | 0.6552 (2) | 0.03600 (10) | 0.0242 (5) | |
H17A | 0.6020 | 0.6805 | 0.0651 | 0.029* | 0.663 (4) |
H17B | 0.5768 | 0.6145 | 0.0151 | 0.029* | 0.663 (4) |
H17I | 0.6354 | 0.7238 | 0.0551 | 0.029* | 0.337 (4) |
H17J | 0.5735 | 0.6201 | 0.0464 | 0.029* | 0.337 (4) |
C18A | 0.6501 (2) | 0.7609 (3) | 0.00678 (14) | 0.0213 (8) | 0.663 (4) |
H18A | 0.6966 | 0.8025 | 0.0281 | 0.026* | 0.663 (4) |
H18B | 0.6726 | 0.7352 | −0.0223 | 0.026* | 0.663 (4) |
C19A | 0.5725 (3) | 0.8386 (4) | −0.00959 (14) | 0.0237 (8) | 0.663 (4) |
H19A | 0.5478 | 0.8598 | 0.0194 | 0.028* | 0.663 (4) |
H19B | 0.5275 | 0.7976 | −0.0323 | 0.028* | 0.663 (4) |
C20A | 0.5961 (3) | 0.9464 (4) | −0.03543 (18) | 0.0348 (10) | 0.663 (4) |
H20A | 0.5446 | 0.9928 | −0.0443 | 0.052* | 0.663 (4) |
H20B | 0.6182 | 0.9263 | −0.0650 | 0.052* | 0.663 (4) |
H20C | 0.6404 | 0.9877 | −0.0131 | 0.052* | 0.663 (4) |
C18E | 0.5968 (4) | 0.6871 (6) | −0.0154 (2) | 0.0244 (13) | 0.337 (4) |
H18I | 0.5367 | 0.7149 | −0.0208 | 0.029* | 0.337 (4) |
H18J | 0.5982 | 0.6208 | −0.0364 | 0.029* | 0.337 (4) |
C19E | 0.6567 (5) | 0.7789 (6) | −0.0306 (2) | 0.0278 (14) | 0.337 (4) |
H19I | 0.7176 | 0.7557 | −0.0204 | 0.033* | 0.337 (4) |
H19J | 0.6451 | 0.7862 | −0.0667 | 0.033* | 0.337 (4) |
C20E | 0.6436 (9) | 0.8930 (8) | −0.0076 (4) | 0.063 (3) | 0.337 (4) |
H20M | 0.6816 | 0.9481 | −0.0188 | 0.095* | 0.337 (4) |
H20N | 0.6575 | 0.8872 | 0.0282 | 0.095* | 0.337 (4) |
H20O | 0.5834 | 0.9164 | −0.0176 | 0.095* | 0.337 (4) |
C21A | 0.80764 (17) | 0.4290 (2) | 0.10772 (8) | 0.0240 (4) | |
H21A | 0.8527 | 0.4703 | 0.1302 | 0.029* | |
H21B | 0.7696 | 0.3926 | 0.1277 | 0.029* | |
C22A | 0.85144 (17) | 0.3379 (2) | 0.08068 (9) | 0.0264 (5) | |
H22A | 0.8754 | 0.3733 | 0.0539 | 0.032* | |
H22B | 0.8071 | 0.2837 | 0.0657 | 0.032* | |
C23A | 0.92530 (18) | 0.2743 (2) | 0.11496 (11) | 0.0378 (6) | |
H23A | 0.9552 | 0.2257 | 0.0946 | 0.045* | |
H23B | 0.9678 | 0.3291 | 0.1314 | 0.045* | |
C24A | 0.8941 (2) | 0.2024 (3) | 0.15450 (10) | 0.0459 (8) | |
H24A | 0.9441 | 0.1759 | 0.1780 | 0.069* | |
H24B | 0.8615 | 0.1385 | 0.1389 | 0.069* | |
H24C | 0.8570 | 0.2472 | 0.1717 | 0.069* | |
Sn1B | 0.746804 (9) | 0.524665 (10) | 0.546591 (5) | 0.01482 (3) | |
N1B | 0.60700 (17) | 0.1085 (2) | 0.29977 (9) | 0.0271 (5) | |
H1NC | 0.5652 (19) | 0.062 (3) | 0.2985 (11) | 0.029 (8)* | |
N2B | 1.07919 (15) | 1.0864 (2) | 0.56370 (8) | 0.0217 (4) | |
H1ND | 1.0979 (17) | 1.099 (2) | 0.5372 (10) | 0.019 (7)* | |
O1B | 0.65559 (12) | 0.36903 (17) | 0.50943 (7) | 0.0205 (3) | |
O2B | 0.74945 (11) | 0.46310 (15) | 0.47291 (6) | 0.0187 (3) | |
O3B | 0.84344 (11) | 0.63817 (15) | 0.52590 (6) | 0.0162 (3) | |
O4B | 0.82446 (11) | 0.68014 (14) | 0.60184 (6) | 0.0164 (3) | |
C1B | 0.60340 (15) | 0.2303 (2) | 0.42298 (9) | 0.0195 (4) | |
H1BA | 0.5729 | 0.2208 | 0.4492 | 0.023* | |
C2B | 0.58297 (17) | 0.1630 (2) | 0.38097 (9) | 0.0216 (5) | |
H2BA | 0.5389 | 0.1085 | 0.3791 | 0.026* | |
C3B | 0.62832 (17) | 0.1762 (2) | 0.34081 (9) | 0.0203 (4) | |
C4B | 0.69498 (16) | 0.2586 (2) | 0.34474 (9) | 0.0213 (4) | |
H4BA | 0.7257 | 0.2686 | 0.3187 | 0.026* | |
C5B | 0.71514 (17) | 0.3253 (2) | 0.38746 (9) | 0.0202 (4) | |
H5BA | 0.7598 | 0.3790 | 0.3898 | 0.024* | |
C6B | 0.66974 (16) | 0.3128 (2) | 0.42658 (9) | 0.0175 (4) | |
C7B | 0.69170 (15) | 0.3837 (2) | 0.47170 (8) | 0.0164 (4) | |
C8B | 0.65333 (19) | 0.1111 (3) | 0.25801 (10) | 0.0311 (6) | |
H8BA | 0.6297 | 0.0540 | 0.2342 | 0.047* | |
H8BB | 0.7148 | 0.0967 | 0.2698 | 0.047* | |
H8BC | 0.6462 | 0.1845 | 0.2424 | 0.047* | |
C9B | 0.95150 (17) | 0.8320 (2) | 0.52154 (9) | 0.0171 (4) | |
H9BA | 0.9377 | 0.7879 | 0.4928 | 0.021* | |
C10B | 1.00553 (17) | 0.9246 (2) | 0.52179 (9) | 0.0183 (4) | |
H10B | 1.0281 | 0.9421 | 0.4933 | 0.022* | |
C11B | 1.02739 (15) | 0.9938 (2) | 0.56474 (8) | 0.0149 (4) | |
C12B | 0.99214 (16) | 0.9656 (2) | 0.60724 (9) | 0.0174 (4) | |
H12B | 1.0053 | 1.0102 | 0.6358 | 0.021* | |
C13B | 0.93774 (16) | 0.8717 (2) | 0.60676 (8) | 0.0165 (4) | |
H13B | 0.9149 | 0.8540 | 0.6352 | 0.020* | |
C14B | 0.91669 (15) | 0.8030 (2) | 0.56432 (8) | 0.0146 (4) | |
C15B | 0.85989 (14) | 0.7039 (2) | 0.56509 (8) | 0.0138 (4) | |
C16B | 1.11244 (16) | 1.1539 (2) | 0.60725 (9) | 0.0255 (5) | |
H16D | 1.1502 | 1.2124 | 0.5985 | 0.038* | |
H16E | 1.1452 | 1.1063 | 0.6327 | 0.038* | |
H16F | 1.0641 | 1.1879 | 0.6196 | 0.038* | |
C17B | 0.63445 (15) | 0.6327 (2) | 0.53074 (8) | 0.0162 (4) | |
H17C | 0.5883 | 0.5937 | 0.5080 | 0.019* | |
H17D | 0.6129 | 0.6468 | 0.5615 | 0.019* | |
C18B | 0.65272 (16) | 0.7465 (2) | 0.50767 (9) | 0.0174 (4) | |
H18C | 0.6999 | 0.7850 | 0.5299 | 0.021* | |
H18D | 0.6723 | 0.7329 | 0.4763 | 0.021* | |
C19B | 0.57196 (16) | 0.8227 (2) | 0.49833 (9) | 0.0188 (4) | |
H19C | 0.5536 | 0.8387 | 0.5299 | 0.023* | |
H19D | 0.5241 | 0.7833 | 0.4771 | 0.023* | |
C20B | 0.59014 (18) | 0.9349 (2) | 0.47347 (10) | 0.0235 (5) | |
H20D | 0.5390 | 0.9826 | 0.4701 | 0.035* | |
H20E | 0.6037 | 0.9198 | 0.4410 | 0.035* | |
H20F | 0.6391 | 0.9726 | 0.4937 | 0.035* | |
C21B | 0.83380 (15) | 0.4081 (2) | 0.58966 (9) | 0.0192 (4) | |
H21C | 0.8753 | 0.3824 | 0.5692 | 0.023* | |
H21H | 0.8673 | 0.4494 | 0.6177 | 0.023* | |
C22B | 0.79490 (14) | 0.30345 (17) | 0.61032 (8) | 0.0189 (4) | |
H22C | 0.7595 | 0.2620 | 0.5830 | 0.023* | |
H22D | 0.7567 | 0.3270 | 0.6330 | 0.023* | |
C23B | 0.86670 (15) | 0.2251 (2) | 0.63796 (8) | 0.0222 (4) | |
H23C | 0.9035 | 0.1995 | 0.6148 | 0.027* | |
H23D | 0.9036 | 0.2678 | 0.6643 | 0.027* | |
C24B | 0.82977 (18) | 0.1219 (2) | 0.66084 (9) | 0.0286 (5) | |
H24D | 0.8768 | 0.0820 | 0.6817 | 0.043* | |
H24E | 0.8016 | 0.0725 | 0.6347 | 0.043* | |
H24F | 0.7876 | 0.1463 | 0.6806 | 0.043* | |
Sn1C | 0.748868 (9) | 0.726987 (11) | 0.203718 (5) | 0.01618 (3) | |
N1C | 0.42110 (15) | 0.1625 (2) | 0.19635 (8) | 0.0220 (4) | |
H1NE | 0.399 (2) | 0.166 (3) | 0.2201 (11) | 0.037 (9)* | |
N2C | 0.88531 (16) | 1.1341 (2) | 0.45384 (8) | 0.0268 (5) | |
H1NF | 0.912 (2) | 1.187 (3) | 0.4497 (12) | 0.037 (9)* | |
O1C | 0.65017 (11) | 0.61520 (14) | 0.22304 (6) | 0.0178 (3) | |
O2C | 0.66822 (11) | 0.56898 (14) | 0.14741 (6) | 0.0178 (3) | |
O3C | 0.83795 (12) | 0.88120 (16) | 0.24196 (6) | 0.0207 (3) | |
O4C | 0.74354 (11) | 0.78666 (15) | 0.27766 (6) | 0.0214 (3) | |
C1C | 0.54797 (16) | 0.4209 (2) | 0.23189 (8) | 0.0178 (4) | |
H1CA | 0.5633 | 0.4669 | 0.2599 | 0.021* | |
C2C | 0.49653 (17) | 0.3268 (2) | 0.23438 (9) | 0.0188 (4) | |
H2CA | 0.4782 | 0.3095 | 0.2642 | 0.023* | |
C3C | 0.47103 (15) | 0.2559 (2) | 0.19256 (9) | 0.0175 (4) | |
C4C | 0.50187 (17) | 0.2833 (2) | 0.14830 (8) | 0.0190 (4) | |
H4CA | 0.4866 | 0.2375 | 0.1202 | 0.023* | |
C5C | 0.55423 (16) | 0.3769 (2) | 0.14622 (8) | 0.0166 (4) | |
H5CA | 0.5745 | 0.3930 | 0.1168 | 0.020* | |
C6C | 0.57769 (14) | 0.44852 (19) | 0.18754 (8) | 0.0145 (4) | |
C7C | 0.63436 (13) | 0.54798 (19) | 0.18478 (7) | 0.0146 (4) | |
C8C | 0.38471 (18) | 0.0912 (3) | 0.15440 (10) | 0.0310 (6) | |
H8CA | 0.3455 | 0.0367 | 0.1647 | 0.046* | |
H8CB | 0.4316 | 0.0524 | 0.1426 | 0.046* | |
H8CC | 0.3530 | 0.1374 | 0.1280 | 0.046* | |
C9C | 0.89113 (15) | 1.0156 (2) | 0.32983 (8) | 0.0198 (4) | |
H9CA | 0.9223 | 1.0254 | 0.3039 | 0.024* | |
C10C | 0.91152 (17) | 1.0807 (2) | 0.37248 (9) | 0.0229 (5) | |
H10C | 0.9568 | 1.1338 | 0.3752 | 0.027* | |
C11C | 0.86433 (16) | 1.0677 (2) | 0.41202 (8) | 0.0198 (4) | |
C12C | 0.79663 (16) | 0.9871 (2) | 0.40725 (8) | 0.0203 (4) | |
H12C | 0.7650 | 0.9770 | 0.4329 | 0.024* | |
C13C | 0.77690 (15) | 0.92229 (19) | 0.36388 (8) | 0.0177 (4) | |
H13C | 0.7314 | 0.8696 | 0.3607 | 0.021* | |
C14C | 0.82366 (15) | 0.93458 (19) | 0.32534 (8) | 0.0172 (4) | |
C15C | 0.80229 (15) | 0.86609 (19) | 0.27941 (8) | 0.0179 (4) | |
C16C | 0.83850 (19) | 1.1312 (3) | 0.49476 (9) | 0.0290 (5) | |
H16G | 0.8632 | 1.1863 | 0.5194 | 0.043* | |
H16H | 0.8434 | 1.0569 | 0.5095 | 0.043* | |
H16I | 0.7776 | 1.1485 | 0.4828 | 0.043* | |
C17C | 0.66119 (16) | 0.8437 (2) | 0.16031 (9) | 0.0224 (4) | |
H17E | 0.6273 | 0.8019 | 0.1326 | 0.027* | |
H17H | 0.6201 | 0.8699 | 0.1809 | 0.027* | |
C18C | 0.69914 (16) | 0.94783 (19) | 0.13884 (9) | 0.0238 (4) | |
H18E | 0.7354 | 0.9897 | 0.1657 | 0.029* | |
H18F | 0.7364 | 0.9238 | 0.1157 | 0.029* | |
C19C | 0.62719 (17) | 1.0251 (2) | 0.11196 (9) | 0.0275 (5) | |
H19E | 0.5916 | 1.0513 | 0.1356 | 0.033* | |
H19F | 0.5893 | 0.9817 | 0.0863 | 0.033* | |
C20C | 0.6624 (2) | 1.1279 (2) | 0.08780 (11) | 0.0391 (6) | |
H20G | 0.6141 | 1.1707 | 0.0697 | 0.059* | |
H20H | 0.6996 | 1.1028 | 0.0652 | 0.059* | |
H20I | 0.6959 | 1.1748 | 0.1133 | 0.059* | |
C21C | 0.85920 (15) | 0.6175 (2) | 0.22200 (8) | 0.0183 (4) | |
H21D | 0.8825 | 0.6020 | 0.1919 | 0.022* | |
H21E | 0.9047 | 0.6562 | 0.2453 | 0.022* | |
C22C | 0.83832 (16) | 0.5040 (2) | 0.24524 (9) | 0.0194 (4) | |
H22E | 0.8172 | 0.5189 | 0.2761 | 0.023* | |
H22F | 0.7916 | 0.4660 | 0.2225 | 0.023* | |
C23C | 0.91833 (16) | 0.4259 (2) | 0.25620 (9) | 0.0217 (5) | |
H23G | 0.9370 | 0.4069 | 0.2250 | 0.026* | |
H23H | 0.9663 | 0.4659 | 0.2770 | 0.026* | |
C24C | 0.89963 (18) | 0.3166 (2) | 0.28241 (10) | 0.0253 (5) | |
H24G | 0.9513 | 0.2697 | 0.2877 | 0.038* | |
H24H | 0.8521 | 0.2767 | 0.2620 | 0.038* | |
H24I | 0.8837 | 0.3347 | 0.3140 | 0.038* | |
Sn1D | 0.766802 (9) | 0.699798 (10) | 0.695916 (5) | 0.01476 (3) | |
N1D | 0.89640 (18) | 1.1199 (2) | 0.94227 (9) | 0.0292 (5) | |
H1NG | 0.921 (2) | 1.176 (3) | 0.9394 (12) | 0.036 (9)* | |
N2D | 0.40765 (14) | 0.16751 (19) | 0.68114 (8) | 0.0216 (4) | |
H1NH | 0.3815 (17) | 0.174 (2) | 0.7057 (9) | 0.017 (6)* | |
O1D | 0.76113 (11) | 0.76614 (15) | 0.76796 (6) | 0.0199 (3) | |
O2D | 0.85658 (12) | 0.85973 (17) | 0.73252 (6) | 0.0200 (3) | |
O3D | 0.69154 (10) | 0.53911 (14) | 0.64329 (6) | 0.0169 (3) | |
O4D | 0.66745 (11) | 0.59176 (15) | 0.71712 (6) | 0.0179 (3) | |
C1D | 0.79077 (17) | 0.9059 (2) | 0.85288 (9) | 0.0209 (4) | |
H1DA | 0.7463 | 0.8517 | 0.8500 | 0.025* | |
C2D | 0.80864 (17) | 0.9728 (2) | 0.89539 (9) | 0.0226 (5) | |
H2DA | 0.7760 | 0.9637 | 0.9207 | 0.027* | |
C3D | 0.87579 (17) | 1.0541 (2) | 0.90040 (9) | 0.0226 (5) | |
C4D | 0.92355 (17) | 1.0670 (2) | 0.86141 (9) | 0.0213 (4) | |
H4DA | 0.9686 | 1.1203 | 0.8644 | 0.026* | |
C5D | 0.90425 (16) | 1.0012 (2) | 0.81871 (9) | 0.0195 (4) | |
H5DA | 0.9352 | 1.0121 | 0.7928 | 0.023* | |
C6D | 0.83835 (15) | 0.9183 (2) | 0.81423 (8) | 0.0158 (4) | |
C7D | 0.81927 (15) | 0.8471 (2) | 0.76918 (8) | 0.0169 (4) | |
C8D | 0.8455 (2) | 1.1213 (3) | 0.98171 (10) | 0.0338 (6) | |
H8DA | 0.8700 | 1.1759 | 1.0066 | 0.051* | |
H8DB | 0.8469 | 1.0473 | 0.9967 | 0.051* | |
H8DC | 0.7857 | 1.1414 | 0.9681 | 0.051* | |
C9D | 0.55920 (16) | 0.3671 (2) | 0.63677 (8) | 0.0163 (4) | |
H9DA | 0.5813 | 0.3823 | 0.6078 | 0.020* | |
C10D | 0.49843 (16) | 0.2818 (2) | 0.63668 (8) | 0.0173 (4) | |
H10D | 0.4790 | 0.2414 | 0.6074 | 0.021* | |
C11D | 0.46515 (15) | 0.2546 (2) | 0.67969 (8) | 0.0166 (4) | |
C12D | 0.49460 (17) | 0.3191 (2) | 0.72343 (9) | 0.0196 (4) | |
H12D | 0.4734 | 0.3029 | 0.7525 | 0.024* | |
C13D | 0.55475 (16) | 0.4059 (2) | 0.72311 (8) | 0.0176 (4) | |
H13D | 0.5732 | 0.4479 | 0.7520 | 0.021* | |
C14D | 0.58832 (15) | 0.4315 (2) | 0.67989 (8) | 0.0143 (4) | |
C15D | 0.65201 (14) | 0.5241 (2) | 0.67907 (8) | 0.0153 (4) | |
C16D | 0.35988 (16) | 0.1138 (2) | 0.63622 (10) | 0.0258 (5) | |
H16J | 0.3179 | 0.0610 | 0.6451 | 0.039* | |
H16K | 0.4005 | 0.0742 | 0.6195 | 0.039* | |
H16L | 0.3296 | 0.1707 | 0.6143 | 0.039* | |
C17D | 0.68483 (18) | 0.8130 (2) | 0.64780 (9) | 0.0243 (5) | |
H17F | 0.7176 | 0.8430 | 0.6235 | 0.029* | |
H17G | 0.6350 | 0.7711 | 0.6297 | 0.029* | |
C18D | 0.65087 (14) | 0.91159 (18) | 0.67494 (8) | 0.0184 (4) | |
H18G | 0.6981 | 0.9658 | 0.6847 | 0.022* | |
H18H | 0.6331 | 0.8836 | 0.7051 | 0.022* | |
C19D | 0.57253 (16) | 0.9719 (2) | 0.64257 (9) | 0.0277 (5) | |
H19G | 0.5281 | 0.9160 | 0.6297 | 0.033* | |
H19H | 0.5468 | 1.0244 | 0.6633 | 0.033* | |
C20D | 0.59772 (19) | 1.0368 (2) | 0.59901 (9) | 0.0354 (6) | |
H20J | 0.5453 | 1.0598 | 0.5766 | 0.053* | |
H20K | 0.6323 | 0.9888 | 0.5816 | 0.053* | |
H20L | 0.6314 | 1.1027 | 0.6113 | 0.053* | |
C21D | 0.87957 (15) | 0.5952 (2) | 0.71526 (9) | 0.0173 (4) | |
H21F | 0.9028 | 0.5781 | 0.6853 | 0.021* | |
H21G | 0.9245 | 0.6367 | 0.7378 | 0.021* | |
C22D | 0.86077 (16) | 0.4838 (2) | 0.74013 (9) | 0.0199 (4) | |
H22G | 0.8356 | 0.5007 | 0.7695 | 0.024* | |
H22H | 0.8175 | 0.4409 | 0.7171 | 0.024* | |
C23D | 0.94273 (16) | 0.4110 (2) | 0.75557 (9) | 0.0205 (4) | |
H23E | 0.9683 | 0.3943 | 0.7263 | 0.025* | |
H23F | 0.9859 | 0.4532 | 0.7789 | 0.025* | |
C24D | 0.92202 (19) | 0.3005 (2) | 0.77969 (10) | 0.0266 (5) | |
H24J | 0.9748 | 0.2561 | 0.7881 | 0.040* | |
H24K | 0.8790 | 0.2587 | 0.7567 | 0.040* | |
H24L | 0.8991 | 0.3166 | 0.8095 | 0.040* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sn1A | 0.01956 (6) | 0.01543 (6) | 0.01708 (6) | −0.00260 (5) | 0.00330 (5) | −0.00235 (5) |
N1A | 0.0289 (11) | 0.0323 (12) | 0.0341 (11) | −0.0020 (9) | −0.0013 (9) | −0.0172 (10) |
N2A | 0.0278 (10) | 0.0237 (10) | 0.0408 (12) | −0.0058 (8) | 0.0177 (9) | −0.0011 (9) |
O1A | 0.0294 (9) | 0.0232 (9) | 0.0237 (8) | −0.0080 (8) | 0.0074 (7) | −0.0035 (7) |
O2A | 0.0250 (8) | 0.0198 (7) | 0.0202 (7) | −0.0088 (6) | 0.0055 (6) | −0.0057 (6) |
O3A | 0.0211 (7) | 0.0194 (7) | 0.0237 (7) | −0.0052 (6) | 0.0057 (6) | −0.0061 (6) |
O4A | 0.0203 (7) | 0.0186 (8) | 0.0222 (7) | −0.0044 (6) | 0.0059 (5) | 0.0006 (6) |
C1A | 0.0287 (12) | 0.0328 (14) | 0.0307 (12) | −0.0101 (11) | 0.0084 (9) | −0.0098 (10) |
C2A | 0.0294 (12) | 0.0350 (14) | 0.0386 (13) | −0.0144 (12) | 0.0061 (10) | −0.0136 (12) |
C3A | 0.0259 (10) | 0.0222 (10) | 0.0263 (10) | 0.0036 (9) | −0.0029 (8) | −0.0092 (9) |
C4A | 0.0236 (10) | 0.0214 (10) | 0.0223 (9) | 0.0001 (8) | 0.0021 (8) | −0.0047 (8) |
C5A | 0.0203 (9) | 0.0196 (9) | 0.0216 (9) | −0.0031 (8) | 0.0001 (8) | −0.0034 (8) |
C6A | 0.0229 (10) | 0.0175 (9) | 0.0196 (9) | −0.0029 (8) | −0.0006 (8) | −0.0026 (8) |
C7A | 0.0228 (10) | 0.0174 (9) | 0.0208 (9) | −0.0030 (8) | 0.0014 (8) | −0.0025 (8) |
C8A | 0.0375 (14) | 0.0373 (15) | 0.0332 (13) | 0.0117 (12) | −0.0015 (11) | −0.0200 (11) |
C9A | 0.0215 (10) | 0.0186 (9) | 0.0223 (10) | 0.0008 (8) | 0.0079 (8) | −0.0021 (8) |
C10A | 0.0267 (12) | 0.0239 (11) | 0.0262 (10) | 0.0001 (9) | 0.0152 (9) | −0.0007 (8) |
C11A | 0.0188 (10) | 0.0155 (9) | 0.0335 (11) | 0.0012 (8) | 0.0107 (8) | 0.0015 (8) |
C12A | 0.0189 (10) | 0.0163 (9) | 0.0234 (9) | −0.0035 (8) | 0.0029 (8) | −0.0011 (8) |
C13A | 0.0190 (10) | 0.0223 (11) | 0.0185 (9) | −0.0016 (9) | 0.0037 (7) | 0.0003 (8) |
C14A | 0.0155 (9) | 0.0144 (9) | 0.0191 (9) | 0.0000 (8) | 0.0037 (7) | −0.0002 (8) |
C15A | 0.0165 (8) | 0.0152 (9) | 0.0170 (8) | 0.0009 (8) | 0.0005 (7) | 0.0006 (8) |
C16A | 0.0216 (11) | 0.0234 (11) | 0.0545 (16) | −0.0070 (9) | 0.0079 (11) | −0.0021 (11) |
C17A | 0.0224 (11) | 0.0202 (10) | 0.0277 (11) | −0.0006 (9) | −0.0015 (8) | −0.0002 (9) |
C18A | 0.0189 (14) | 0.0187 (15) | 0.0257 (16) | 0.0017 (12) | 0.0025 (12) | 0.0070 (12) |
C19A | 0.0214 (15) | 0.0255 (17) | 0.0225 (15) | 0.0005 (13) | −0.0007 (12) | 0.0013 (13) |
C20A | 0.034 (2) | 0.0236 (17) | 0.043 (2) | −0.0023 (16) | −0.0024 (17) | 0.0124 (16) |
C18E | 0.025 (3) | 0.029 (3) | 0.017 (2) | −0.005 (2) | −0.001 (2) | −0.004 (2) |
C19E | 0.031 (3) | 0.032 (3) | 0.021 (3) | 0.004 (3) | 0.006 (2) | 0.000 (2) |
C20E | 0.124 (10) | 0.034 (4) | 0.045 (5) | −0.011 (5) | 0.051 (6) | −0.007 (4) |
C21A | 0.0314 (12) | 0.0193 (10) | 0.0196 (9) | 0.0054 (9) | 0.0001 (8) | −0.0052 (8) |
C22A | 0.0301 (12) | 0.0229 (10) | 0.0280 (11) | 0.0026 (9) | 0.0097 (9) | −0.0026 (9) |
C23A | 0.0272 (12) | 0.0313 (13) | 0.0515 (16) | 0.0096 (10) | −0.0017 (11) | −0.0131 (12) |
C24A | 0.066 (2) | 0.0389 (16) | 0.0269 (11) | 0.0265 (15) | −0.0066 (12) | −0.0031 (13) |
Sn1B | 0.01493 (6) | 0.01194 (6) | 0.01787 (6) | −0.00171 (5) | 0.00371 (5) | −0.00083 (5) |
N1B | 0.0307 (11) | 0.0225 (10) | 0.0264 (10) | −0.0025 (9) | 0.0007 (9) | −0.0085 (9) |
N2B | 0.0256 (9) | 0.0184 (8) | 0.0234 (8) | −0.0076 (7) | 0.0109 (7) | −0.0009 (7) |
O1B | 0.0208 (8) | 0.0171 (8) | 0.0238 (8) | −0.0029 (6) | 0.0046 (6) | −0.0023 (7) |
O2B | 0.0223 (8) | 0.0139 (6) | 0.0205 (7) | −0.0052 (6) | 0.0055 (6) | −0.0051 (6) |
O3B | 0.0169 (7) | 0.0139 (6) | 0.0187 (7) | −0.0027 (6) | 0.0059 (5) | −0.0030 (5) |
O4B | 0.0163 (7) | 0.0145 (7) | 0.0192 (7) | −0.0008 (6) | 0.0050 (5) | 0.0024 (5) |
C1B | 0.0178 (9) | 0.0159 (9) | 0.0242 (9) | −0.0016 (9) | 0.0026 (7) | −0.0009 (9) |
C2B | 0.0211 (10) | 0.0158 (9) | 0.0263 (10) | −0.0035 (9) | −0.0002 (8) | −0.0016 (9) |
C3B | 0.0208 (10) | 0.0143 (9) | 0.0232 (10) | 0.0022 (8) | −0.0029 (8) | −0.0019 (8) |
C4B | 0.0206 (10) | 0.0204 (10) | 0.0230 (10) | 0.0009 (8) | 0.0037 (8) | −0.0019 (8) |
C5B | 0.0206 (10) | 0.0154 (9) | 0.0245 (10) | −0.0007 (8) | 0.0038 (8) | 0.0007 (8) |
C6B | 0.0169 (9) | 0.0115 (8) | 0.0229 (10) | 0.0002 (7) | 0.0010 (8) | −0.0016 (8) |
C7B | 0.0163 (9) | 0.0128 (8) | 0.0198 (9) | 0.0009 (7) | 0.0028 (7) | 0.0002 (7) |
C8B | 0.0326 (13) | 0.0311 (13) | 0.0265 (11) | 0.0091 (11) | −0.0026 (10) | −0.0104 (11) |
C9B | 0.0204 (10) | 0.0162 (9) | 0.0159 (8) | −0.0015 (8) | 0.0062 (8) | −0.0010 (8) |
C10B | 0.0216 (11) | 0.0161 (9) | 0.0197 (9) | −0.0021 (8) | 0.0103 (8) | 0.0009 (8) |
C11B | 0.0164 (9) | 0.0105 (8) | 0.0183 (8) | −0.0009 (7) | 0.0042 (7) | 0.0006 (7) |
C12B | 0.0194 (10) | 0.0169 (9) | 0.0164 (8) | −0.0040 (8) | 0.0048 (7) | −0.0006 (7) |
C13B | 0.0175 (9) | 0.0166 (9) | 0.0163 (8) | −0.0037 (8) | 0.0051 (7) | −0.0009 (8) |
C14B | 0.0140 (9) | 0.0123 (8) | 0.0181 (9) | 0.0000 (7) | 0.0040 (7) | 0.0010 (7) |
C15B | 0.0112 (7) | 0.0119 (8) | 0.0184 (8) | 0.0022 (7) | 0.0029 (6) | 0.0027 (7) |
C16B | 0.0223 (10) | 0.0234 (10) | 0.0311 (11) | −0.0095 (9) | 0.0058 (9) | −0.0054 (9) |
C17B | 0.0145 (9) | 0.0163 (9) | 0.0177 (9) | −0.0007 (7) | 0.0024 (7) | −0.0015 (7) |
C18B | 0.0171 (9) | 0.0181 (10) | 0.0174 (9) | −0.0006 (8) | 0.0043 (7) | 0.0019 (8) |
C19B | 0.0179 (9) | 0.0187 (9) | 0.0201 (9) | 0.0019 (8) | 0.0038 (7) | 0.0033 (8) |
C20B | 0.0238 (11) | 0.0212 (10) | 0.0261 (10) | 0.0028 (9) | 0.0061 (8) | 0.0046 (9) |
C21B | 0.0171 (9) | 0.0161 (9) | 0.0247 (10) | −0.0005 (8) | 0.0041 (8) | 0.0012 (8) |
C22B | 0.0190 (9) | 0.0153 (8) | 0.0231 (9) | 0.0010 (7) | 0.0060 (7) | 0.0004 (7) |
C23B | 0.0245 (10) | 0.0175 (9) | 0.0247 (9) | 0.0015 (9) | 0.0045 (8) | 0.0022 (8) |
C24B | 0.0372 (13) | 0.0206 (10) | 0.0293 (11) | 0.0019 (9) | 0.0090 (9) | 0.0061 (9) |
Sn1C | 0.01712 (6) | 0.01329 (6) | 0.01889 (5) | −0.00262 (5) | 0.00528 (5) | −0.00213 (5) |
N1C | 0.0252 (9) | 0.0181 (8) | 0.0246 (9) | −0.0066 (7) | 0.0094 (7) | 0.0007 (7) |
N2C | 0.0300 (11) | 0.0250 (10) | 0.0227 (9) | −0.0033 (9) | −0.0023 (8) | −0.0075 (8) |
O1C | 0.0193 (7) | 0.0169 (7) | 0.0183 (6) | −0.0036 (6) | 0.0060 (5) | −0.0042 (5) |
O2C | 0.0189 (7) | 0.0173 (7) | 0.0183 (7) | −0.0036 (6) | 0.0064 (5) | 0.0001 (6) |
O3C | 0.0211 (8) | 0.0206 (8) | 0.0209 (8) | −0.0048 (7) | 0.0053 (6) | −0.0034 (7) |
O4C | 0.0219 (8) | 0.0202 (7) | 0.0229 (7) | −0.0083 (6) | 0.0059 (6) | −0.0060 (6) |
C1C | 0.0218 (10) | 0.0144 (9) | 0.0189 (9) | 0.0016 (8) | 0.0079 (8) | −0.0017 (7) |
C2C | 0.0232 (11) | 0.0168 (9) | 0.0190 (9) | −0.0014 (8) | 0.0105 (8) | −0.0007 (7) |
C3C | 0.0143 (9) | 0.0148 (9) | 0.0243 (9) | −0.0005 (7) | 0.0058 (7) | 0.0033 (8) |
C4C | 0.0219 (10) | 0.0177 (9) | 0.0174 (9) | −0.0033 (8) | 0.0035 (7) | −0.0026 (8) |
C5C | 0.0195 (9) | 0.0156 (9) | 0.0150 (8) | −0.0040 (8) | 0.0040 (7) | 0.0022 (7) |
C6C | 0.0131 (8) | 0.0135 (8) | 0.0169 (8) | 0.0001 (7) | 0.0027 (7) | −0.0002 (7) |
C7C | 0.0137 (8) | 0.0125 (9) | 0.0178 (8) | −0.0004 (7) | 0.0034 (6) | −0.0012 (7) |
C8C | 0.0279 (12) | 0.0300 (12) | 0.0334 (12) | −0.0146 (10) | 0.0013 (10) | 0.0034 (10) |
C9C | 0.0186 (9) | 0.0183 (10) | 0.0224 (9) | −0.0046 (8) | 0.0033 (7) | −0.0017 (8) |
C10C | 0.0226 (11) | 0.0199 (10) | 0.0244 (10) | −0.0057 (9) | −0.0003 (8) | −0.0044 (9) |
C11C | 0.0209 (10) | 0.0164 (9) | 0.0199 (9) | 0.0016 (8) | −0.0024 (8) | −0.0033 (8) |
C12C | 0.0228 (10) | 0.0183 (9) | 0.0195 (9) | 0.0014 (8) | 0.0032 (8) | −0.0034 (8) |
C13C | 0.0166 (9) | 0.0133 (8) | 0.0231 (9) | −0.0014 (7) | 0.0036 (7) | −0.0016 (7) |
C14C | 0.0182 (9) | 0.0131 (8) | 0.0194 (9) | −0.0014 (7) | 0.0006 (7) | −0.0016 (7) |
C15C | 0.0190 (9) | 0.0137 (8) | 0.0208 (9) | −0.0016 (8) | 0.0031 (7) | −0.0032 (7) |
C16C | 0.0327 (13) | 0.0298 (12) | 0.0221 (10) | 0.0061 (11) | −0.0012 (9) | −0.0077 (10) |
C17C | 0.0233 (10) | 0.0148 (9) | 0.0281 (11) | 0.0000 (8) | 0.0019 (8) | 0.0002 (8) |
C18C | 0.0275 (11) | 0.0177 (9) | 0.0275 (10) | −0.0006 (8) | 0.0084 (8) | 0.0007 (8) |
C19C | 0.0336 (12) | 0.0222 (10) | 0.0253 (10) | 0.0040 (10) | 0.0016 (9) | 0.0020 (9) |
C20C | 0.0494 (17) | 0.0286 (13) | 0.0408 (14) | 0.0065 (12) | 0.0121 (12) | 0.0118 (11) |
C21C | 0.0189 (10) | 0.0175 (9) | 0.0194 (9) | −0.0005 (8) | 0.0059 (7) | −0.0009 (8) |
C22C | 0.0189 (10) | 0.0194 (10) | 0.0208 (9) | −0.0020 (8) | 0.0056 (8) | 0.0000 (8) |
C23C | 0.0193 (10) | 0.0242 (11) | 0.0218 (9) | −0.0026 (9) | 0.0042 (8) | 0.0016 (8) |
C24C | 0.0260 (12) | 0.0237 (11) | 0.0256 (10) | 0.0014 (9) | 0.0031 (9) | 0.0056 (9) |
Sn1D | 0.01570 (6) | 0.01273 (6) | 0.01571 (5) | −0.00063 (5) | 0.00253 (5) | −0.00088 (5) |
N1D | 0.0342 (12) | 0.0244 (10) | 0.0276 (10) | −0.0052 (9) | 0.0020 (9) | −0.0126 (9) |
N2D | 0.0231 (9) | 0.0174 (8) | 0.0272 (9) | −0.0052 (7) | 0.0121 (7) | −0.0018 (7) |
O1D | 0.0227 (8) | 0.0168 (7) | 0.0200 (7) | −0.0043 (6) | 0.0034 (6) | −0.0048 (6) |
O2D | 0.0234 (8) | 0.0183 (8) | 0.0186 (7) | −0.0013 (7) | 0.0047 (6) | −0.0020 (6) |
O3D | 0.0178 (6) | 0.0150 (7) | 0.0184 (6) | −0.0019 (6) | 0.0047 (5) | 0.0000 (5) |
O4D | 0.0179 (7) | 0.0158 (7) | 0.0202 (7) | −0.0022 (6) | 0.0042 (6) | −0.0041 (6) |
C1D | 0.0212 (10) | 0.0202 (10) | 0.0200 (9) | −0.0033 (8) | 0.0004 (7) | −0.0003 (8) |
C2D | 0.0252 (11) | 0.0236 (11) | 0.0192 (9) | −0.0006 (9) | 0.0050 (8) | −0.0037 (8) |
C3D | 0.0244 (10) | 0.0188 (10) | 0.0222 (9) | 0.0028 (9) | −0.0019 (8) | −0.0058 (9) |
C4D | 0.0214 (10) | 0.0157 (9) | 0.0249 (10) | −0.0036 (8) | −0.0003 (8) | −0.0057 (8) |
C5D | 0.0189 (9) | 0.0167 (9) | 0.0224 (9) | −0.0015 (8) | 0.0028 (8) | −0.0019 (8) |
C6D | 0.0161 (9) | 0.0141 (9) | 0.0163 (8) | −0.0007 (7) | 0.0006 (7) | −0.0023 (7) |
C7D | 0.0169 (9) | 0.0146 (9) | 0.0182 (9) | 0.0011 (8) | 0.0004 (7) | −0.0011 (8) |
C8D | 0.0394 (15) | 0.0362 (14) | 0.0236 (11) | 0.0075 (12) | 0.0000 (10) | −0.0118 (11) |
C9D | 0.0181 (9) | 0.0157 (9) | 0.0155 (8) | 0.0000 (8) | 0.0040 (7) | 0.0001 (8) |
C10D | 0.0198 (9) | 0.0157 (9) | 0.0171 (8) | −0.0015 (8) | 0.0047 (7) | −0.0003 (7) |
C11D | 0.0162 (9) | 0.0125 (8) | 0.0214 (9) | 0.0015 (7) | 0.0046 (7) | −0.0001 (7) |
C12D | 0.0241 (11) | 0.0188 (10) | 0.0180 (9) | 0.0010 (9) | 0.0094 (8) | 0.0018 (8) |
C13D | 0.0194 (10) | 0.0167 (9) | 0.0165 (9) | 0.0014 (8) | 0.0031 (7) | −0.0014 (8) |
C14D | 0.0134 (9) | 0.0137 (9) | 0.0157 (8) | 0.0027 (7) | 0.0023 (7) | 0.0015 (7) |
C15D | 0.0139 (8) | 0.0125 (8) | 0.0191 (8) | 0.0016 (8) | 0.0017 (7) | −0.0004 (8) |
C16D | 0.0203 (10) | 0.0207 (10) | 0.0367 (12) | −0.0052 (8) | 0.0062 (9) | −0.0022 (9) |
C17D | 0.0342 (13) | 0.0194 (10) | 0.0174 (9) | 0.0078 (9) | −0.0002 (8) | −0.0017 (8) |
C18D | 0.0178 (9) | 0.0170 (8) | 0.0214 (9) | 0.0039 (7) | 0.0057 (7) | −0.0043 (7) |
C19D | 0.0235 (10) | 0.0272 (11) | 0.0299 (11) | 0.0095 (9) | −0.0021 (8) | −0.0087 (9) |
C20D | 0.0462 (15) | 0.0286 (13) | 0.0277 (11) | 0.0168 (12) | −0.0035 (10) | −0.0031 (11) |
C21D | 0.0164 (9) | 0.0182 (10) | 0.0178 (9) | 0.0002 (8) | 0.0045 (7) | 0.0010 (8) |
C22D | 0.0192 (10) | 0.0192 (10) | 0.0221 (10) | −0.0021 (8) | 0.0055 (8) | 0.0033 (8) |
C23D | 0.0190 (10) | 0.0195 (9) | 0.0229 (9) | 0.0032 (8) | 0.0033 (7) | 0.0008 (8) |
C24D | 0.0297 (12) | 0.0216 (10) | 0.0280 (11) | 0.0019 (9) | 0.0043 (9) | 0.0043 (9) |
Sn1A—C21A | 2.115 (2) | C23B—C24B | 1.522 (3) |
Sn1A—C17A | 2.126 (3) | C23B—H23C | 0.9700 |
Sn1A—O2A | 2.1320 (16) | C23B—H23D | 0.9700 |
Sn1A—O3A | 2.1329 (17) | C24B—H24D | 0.9600 |
Sn1A—O1A | 2.4288 (19) | C24B—H24E | 0.9600 |
N1A—C3A | 1.366 (3) | C24B—H24F | 0.9600 |
N1A—C8A | 1.430 (4) | Sn1C—C21C | 2.123 (2) |
N1A—H1AB | 0.8600 | Sn1C—C17C | 2.129 (2) |
N2A—C11A | 1.366 (3) | Sn1C—O4C | 2.1467 (16) |
N2A—C16A | 1.437 (4) | Sn1C—O1C | 2.1505 (16) |
N2A—H2AB | 0.8600 | Sn1C—O3C | 2.3986 (18) |
O1A—C7A | 1.256 (3) | N1C—C3C | 1.358 (3) |
O2A—C7A | 1.296 (3) | N1C—C8C | 1.446 (3) |
O3A—C15A | 1.303 (3) | N1C—H1NE | 0.79 (3) |
O4A—C15A | 1.251 (3) | N2C—C11C | 1.370 (3) |
C1A—C2A | 1.379 (4) | N2C—C16C | 1.434 (4) |
C1A—C6A | 1.397 (4) | N2C—H1NF | 0.77 (3) |
C1A—H1AA | 0.9300 | O1C—C7C | 1.295 (3) |
C2A—C3A | 1.395 (4) | O2C—C7C | 1.250 (2) |
C2A—H2AA | 0.9300 | O3C—C15C | 1.256 (3) |
C3A—C4A | 1.400 (4) | O4C—C15C | 1.298 (3) |
C4A—C5A | 1.391 (3) | C1C—C2C | 1.372 (3) |
C4A—H4AA | 0.9300 | C1C—C6C | 1.405 (3) |
C5A—C6A | 1.386 (3) | C1C—H1CA | 0.9300 |
C5A—H5AA | 0.9300 | C2C—C3C | 1.408 (3) |
C6A—C7A | 1.469 (3) | C2C—H2CA | 0.9300 |
C8A—H8AA | 0.9600 | C3C—C4C | 1.411 (3) |
C8A—H8AB | 0.9600 | C4C—C5C | 1.375 (3) |
C8A—H8AC | 0.9600 | C4C—H4CA | 0.9300 |
C9A—C10A | 1.378 (4) | C5C—C6C | 1.399 (3) |
C9A—C14A | 1.402 (3) | C5C—H5CA | 0.9300 |
C9A—H9AA | 0.9300 | C6C—C7C | 1.472 (3) |
C10A—C11A | 1.403 (4) | C8C—H8CA | 0.9600 |
C10A—H10A | 0.9300 | C8C—H8CB | 0.9600 |
C11A—C12A | 1.400 (3) | C8C—H8CC | 0.9600 |
C12A—C13A | 1.388 (4) | C9C—C10C | 1.379 (3) |
C12A—H12A | 0.9300 | C9C—C14C | 1.401 (3) |
C13A—C14A | 1.394 (3) | C9C—H9CA | 0.9300 |
C13A—H13A | 0.9300 | C10C—C11C | 1.413 (3) |
C14A—C15A | 1.472 (3) | C10C—H10C | 0.9300 |
C16A—H16A | 0.9600 | C11C—C12C | 1.401 (3) |
C16A—H16B | 0.9600 | C12C—C13C | 1.392 (3) |
C16A—H16C | 0.9600 | C12C—H12C | 0.9300 |
C17A—C18E | 1.435 (6) | C13C—C14C | 1.385 (3) |
C17A—C18A | 1.572 (5) | C13C—H13C | 0.9300 |
C17A—H17A | 0.9601 | C14C—C15C | 1.473 (3) |
C17A—H17B | 0.9600 | C16C—H16G | 0.9600 |
C17A—H17I | 0.9599 | C16C—H16H | 0.9600 |
C17A—H17J | 0.9599 | C16C—H16I | 0.9600 |
C18A—C19A | 1.510 (5) | C17C—C18C | 1.521 (3) |
C18A—H18A | 0.9700 | C17C—H17E | 0.9700 |
C18A—H18B | 0.9700 | C17C—H17H | 0.9700 |
C19A—C20A | 1.527 (6) | C18C—C19C | 1.517 (3) |
C19A—H19A | 0.9700 | C18C—H18E | 0.9700 |
C19A—H19B | 0.9700 | C18C—H18F | 0.9700 |
C20A—H20A | 0.9600 | C19C—C20C | 1.524 (4) |
C20A—H20B | 0.9600 | C19C—H19E | 0.9700 |
C20A—H20C | 0.9600 | C19C—H19F | 0.9700 |
C18E—C19E | 1.528 (9) | C20C—H20G | 0.9600 |
C18E—H17B | 1.2682 | C20C—H20H | 0.9600 |
C18E—H18I | 0.9700 | C20C—H20I | 0.9600 |
C18E—H18J | 0.9700 | C21C—C22C | 1.537 (3) |
C19E—C20E | 1.512 (11) | C21C—H21D | 0.9700 |
C19E—H19I | 0.9700 | C21C—H21E | 0.9700 |
C19E—H19J | 0.9700 | C22C—C23C | 1.526 (4) |
C20E—H20M | 0.9600 | C22C—H22E | 0.9700 |
C20E—H20N | 0.9600 | C22C—H22F | 0.9700 |
C20E—H20O | 0.9600 | C23C—C24C | 1.524 (4) |
C21A—C22A | 1.526 (4) | C23C—H23G | 0.9700 |
C21A—H21A | 0.9700 | C23C—H23H | 0.9700 |
C21A—H21B | 0.9700 | C24C—H24G | 0.9600 |
C22A—C23A | 1.532 (4) | C24C—H24H | 0.9600 |
C22A—H22A | 0.9700 | C24C—H24I | 0.9600 |
C22A—H22B | 0.9700 | Sn1D—C17D | 2.119 (2) |
C23A—C24A | 1.515 (4) | Sn1D—C21D | 2.120 (2) |
C23A—H23A | 0.9700 | Sn1D—O1D | 2.1266 (16) |
C23A—H23B | 0.9700 | Sn1D—O4D | 2.1514 (17) |
C24A—H24A | 0.9600 | Sn1D—O2D | 2.4412 (19) |
C24A—H24B | 0.9600 | Sn1D—O3D | 2.5252 (17) |
C24A—H24C | 0.9600 | N1D—C3D | 1.366 (3) |
Sn1B—C21B | 2.119 (2) | N1D—C8D | 1.441 (4) |
Sn1B—C17B | 2.131 (2) | N1D—H1NG | 0.77 (4) |
Sn1B—O2B | 2.1390 (16) | N2D—C11D | 1.362 (3) |
Sn1B—O3B | 2.1534 (16) | N2D—C16D | 1.453 (3) |
Sn1B—O1B | 2.4182 (19) | N2D—H1NH | 0.84 (3) |
Sn1B—O4B | 2.5288 (17) | O1D—C7D | 1.306 (3) |
N1B—C3B | 1.362 (3) | O2D—C7D | 1.248 (3) |
N1B—C8B | 1.449 (4) | O3D—C15D | 1.252 (3) |
N1B—H1NC | 0.84 (3) | O4D—C15D | 1.294 (3) |
N2B—C11B | 1.356 (3) | C1D—C2D | 1.386 (3) |
N2B—C16B | 1.441 (3) | C1D—C6D | 1.396 (3) |
N2B—H1ND | 0.84 (3) | C1D—H1DA | 0.9300 |
O1B—C7B | 1.266 (3) | C2D—C3D | 1.400 (4) |
O2B—C7B | 1.288 (3) | C2D—H2DA | 0.9300 |
O3B—C15B | 1.305 (3) | C3D—C4D | 1.406 (4) |
O4B—C15B | 1.256 (2) | C4D—C5D | 1.383 (3) |
C1B—C2B | 1.379 (3) | C4D—H4DA | 0.9300 |
C1B—C6B | 1.403 (3) | C5D—C6D | 1.400 (3) |
C1B—H1BA | 0.9300 | C5D—H5DA | 0.9300 |
C2B—C3B | 1.410 (4) | C6D—C7D | 1.470 (3) |
C2B—H2BA | 0.9300 | C8D—H8DA | 0.9600 |
C3B—C4B | 1.405 (4) | C8D—H8DB | 0.9600 |
C4B—C5B | 1.390 (3) | C8D—H8DC | 0.9600 |
C4B—H4BA | 0.9300 | C9D—C10D | 1.375 (3) |
C5B—C6B | 1.385 (3) | C9D—C14D | 1.400 (3) |
C5B—H5BA | 0.9300 | C9D—H9DA | 0.9300 |
C6B—C7B | 1.473 (3) | C10D—C11D | 1.398 (3) |
C8B—H8BA | 0.9600 | C10D—H10D | 0.9300 |
C8B—H8BB | 0.9600 | C11D—C12D | 1.415 (3) |
C8B—H8BC | 0.9600 | C12D—C13D | 1.382 (4) |
C9B—C10B | 1.372 (3) | C12D—H12D | 0.9300 |
C9B—C14B | 1.410 (3) | C13D—C14D | 1.401 (3) |
C9B—H9BA | 0.9300 | C13D—H13D | 0.9300 |
C10B—C11B | 1.414 (3) | C14D—C15D | 1.472 (3) |
C10B—H10B | 0.9300 | C16D—H16J | 0.9600 |
C11B—C12B | 1.404 (3) | C16D—H16K | 0.9600 |
C12B—C13B | 1.388 (3) | C16D—H16L | 0.9600 |
C12B—H12B | 0.9300 | C17D—C18D | 1.520 (3) |
C13B—C14B | 1.399 (3) | C17D—H17F | 0.9700 |
C13B—H13B | 0.9300 | C17D—H17G | 0.9700 |
C14B—C15B | 1.462 (3) | C18D—C19D | 1.535 (3) |
C16B—H16D | 0.9600 | C18D—H18G | 0.9700 |
C16B—H16E | 0.9600 | C18D—H18H | 0.9700 |
C16B—H16F | 0.9600 | C19D—C20D | 1.519 (4) |
C17B—C18B | 1.528 (4) | C19D—H19G | 0.9700 |
C17B—H17C | 0.9700 | C19D—H19H | 0.9700 |
C17B—H17D | 0.9700 | C20D—H20J | 0.9600 |
C18B—C19B | 1.520 (4) | C20D—H20K | 0.9600 |
C18B—H18C | 0.9700 | C20D—H20L | 0.9600 |
C18B—H18D | 0.9700 | C21D—C22D | 1.528 (3) |
C19B—C20B | 1.533 (4) | C21D—H21F | 0.9700 |
C19B—H19C | 0.9700 | C21D—H21G | 0.9700 |
C19B—H19D | 0.9700 | C22D—C23D | 1.523 (3) |
C20B—H20D | 0.9600 | C22D—H22G | 0.9700 |
C20B—H20E | 0.9600 | C22D—H22H | 0.9700 |
C20B—H20F | 0.9600 | C23D—C24D | 1.518 (4) |
C21B—C22B | 1.523 (3) | C23D—H23E | 0.9700 |
C21B—H21C | 0.9700 | C23D—H23F | 0.9700 |
C21B—H21H | 0.9700 | C24D—H24J | 0.9600 |
C22B—C23B | 1.531 (3) | C24D—H24K | 0.9600 |
C22B—H22C | 0.9700 | C24D—H24L | 0.9600 |
C22B—H22D | 0.9700 | ||
C21A—Sn1A—C17A | 152.63 (10) | C23B—C22B—H22C | 109.3 |
C21A—Sn1A—O2A | 102.24 (8) | C21B—C22B—H22D | 109.3 |
C17A—Sn1A—O2A | 99.76 (9) | C23B—C22B—H22D | 109.3 |
C21A—Sn1A—O3A | 99.74 (9) | H22C—C22B—H22D | 107.9 |
C17A—Sn1A—O3A | 100.45 (9) | C24B—C23B—C22B | 112.96 (19) |
O2A—Sn1A—O3A | 78.49 (6) | C24B—C23B—H23C | 109.0 |
C21A—Sn1A—O1A | 90.00 (8) | C22B—C23B—H23C | 109.0 |
C17A—Sn1A—O1A | 88.41 (9) | C24B—C23B—H23D | 109.0 |
O2A—Sn1A—O1A | 57.11 (6) | C22B—C23B—H23D | 109.0 |
O3A—Sn1A—O1A | 135.60 (6) | H23C—C23B—H23D | 107.8 |
C21A—Sn1A—C7A | 97.02 (8) | C23B—C24B—H24D | 109.5 |
C17A—Sn1A—C7A | 94.38 (9) | C23B—C24B—H24E | 109.5 |
O2A—Sn1A—C7A | 28.92 (7) | H24D—C24B—H24E | 109.5 |
O3A—Sn1A—C7A | 107.41 (7) | C23B—C24B—H24F | 109.5 |
O1A—Sn1A—C7A | 28.19 (7) | H24D—C24B—H24F | 109.5 |
C3A—N1A—C8A | 123.6 (3) | H24E—C24B—H24F | 109.5 |
C3A—N1A—H1AB | 118.2 | C21C—Sn1C—C17C | 157.58 (9) |
C8A—N1A—H1AB | 118.2 | C21C—Sn1C—O4C | 98.36 (8) |
C11A—N2A—C16A | 123.3 (2) | C17C—Sn1C—O4C | 100.35 (9) |
C11A—N2A—H2AB | 118.4 | C21C—Sn1C—O1C | 98.34 (8) |
C16A—N2A—H2AB | 118.4 | C17C—Sn1C—O1C | 97.07 (8) |
C7A—O1A—Sn1A | 85.80 (14) | O4C—Sn1C—O1C | 79.72 (6) |
C7A—O2A—Sn1A | 98.38 (14) | C21C—Sn1C—O3C | 89.19 (8) |
C15A—O3A—Sn1A | 103.79 (13) | C17C—Sn1C—O3C | 90.50 (8) |
C2A—C1A—C6A | 120.3 (2) | O4C—Sn1C—O3C | 57.47 (6) |
C2A—C1A—H1AA | 119.9 | O1C—Sn1C—O3C | 137.19 (6) |
C6A—C1A—H1AA | 119.9 | C21C—Sn1C—C15C | 94.05 (8) |
C1A—C2A—C3A | 121.4 (3) | C17C—Sn1C—C15C | 96.26 (8) |
C1A—C2A—H2AA | 119.3 | O4C—Sn1C—C15C | 29.16 (6) |
C3A—C2A—H2AA | 119.3 | O1C—Sn1C—C15C | 108.88 (6) |
N1A—C3A—C2A | 120.5 (3) | O3C—Sn1C—C15C | 28.32 (6) |
N1A—C3A—C4A | 121.3 (2) | C3C—N1C—C8C | 123.7 (2) |
C2A—C3A—C4A | 118.2 (2) | C3C—N1C—H1NE | 111 (2) |
C5A—C4A—C3A | 120.3 (2) | C8C—N1C—H1NE | 121 (2) |
C5A—C4A—H4AA | 119.9 | C11C—N2C—C16C | 123.7 (2) |
C3A—C4A—H4AA | 119.9 | C11C—N2C—H1NF | 113 (2) |
C6A—C5A—C4A | 121.0 (2) | C16C—N2C—H1NF | 120 (2) |
C6A—C5A—H5AA | 119.5 | C7C—O1C—Sn1C | 102.48 (12) |
C4A—C5A—H5AA | 119.5 | C15C—O3C—Sn1C | 86.73 (13) |
C5A—C6A—C1A | 118.8 (2) | C15C—O4C—Sn1C | 97.16 (13) |
C5A—C6A—C7A | 120.9 (2) | C2C—C1C—C6C | 120.8 (2) |
C1A—C6A—C7A | 120.3 (2) | C2C—C1C—H1CA | 119.6 |
O1A—C7A—O2A | 118.7 (2) | C6C—C1C—H1CA | 119.6 |
O1A—C7A—C6A | 123.3 (2) | C1C—C2C—C3C | 121.2 (2) |
O2A—C7A—C6A | 118.0 (2) | C1C—C2C—H2CA | 119.4 |
O1A—C7A—Sn1A | 66.00 (13) | C3C—C2C—H2CA | 119.4 |
O2A—C7A—Sn1A | 52.70 (11) | N1C—C3C—C2C | 119.9 (2) |
C6A—C7A—Sn1A | 170.69 (17) | N1C—C3C—C4C | 122.3 (2) |
N1A—C8A—H8AA | 109.5 | C2C—C3C—C4C | 117.8 (2) |
N1A—C8A—H8AB | 109.5 | C5C—C4C—C3C | 120.7 (2) |
H8AA—C8A—H8AB | 109.5 | C5C—C4C—H4CA | 119.6 |
N1A—C8A—H8AC | 109.5 | C3C—C4C—H4CA | 119.6 |
H8AA—C8A—H8AC | 109.5 | C4C—C5C—C6C | 121.2 (2) |
H8AB—C8A—H8AC | 109.5 | C4C—C5C—H5CA | 119.4 |
C10A—C9A—C14A | 120.5 (2) | C6C—C5C—H5CA | 119.4 |
C10A—C9A—H9AA | 119.7 | C5C—C6C—C1C | 118.2 (2) |
C14A—C9A—H9AA | 119.7 | C5C—C6C—C7C | 120.53 (19) |
C9A—C10A—C11A | 120.9 (2) | C1C—C6C—C7C | 121.2 (2) |
C9A—C10A—H10A | 119.6 | O2C—C7C—O1C | 119.2 (2) |
C11A—C10A—H10A | 119.6 | O2C—C7C—C6C | 122.65 (19) |
N2A—C11A—C12A | 121.6 (2) | O1C—C7C—C6C | 118.18 (18) |
N2A—C11A—C10A | 119.8 (2) | N1C—C8C—H8CA | 109.5 |
C12A—C11A—C10A | 118.6 (2) | N1C—C8C—H8CB | 109.5 |
C13A—C12A—C11A | 120.2 (2) | H8CA—C8C—H8CB | 109.5 |
C13A—C12A—H12A | 119.9 | N1C—C8C—H8CC | 109.5 |
C11A—C12A—H12A | 119.9 | H8CA—C8C—H8CC | 109.5 |
C12A—C13A—C14A | 121.0 (2) | H8CB—C8C—H8CC | 109.5 |
C12A—C13A—H13A | 119.5 | C10C—C9C—C14C | 120.3 (2) |
C14A—C13A—H13A | 119.5 | C10C—C9C—H9CA | 119.8 |
C13A—C14A—C9A | 118.7 (2) | C14C—C9C—H9CA | 119.8 |
C13A—C14A—C15A | 120.6 (2) | C9C—C10C—C11C | 120.6 (2) |
C9A—C14A—C15A | 120.7 (2) | C9C—C10C—H10C | 119.7 |
O4A—C15A—O3A | 119.4 (2) | C11C—C10C—H10C | 119.7 |
O4A—C15A—C14A | 123.1 (2) | N2C—C11C—C12C | 121.6 (2) |
O3A—C15A—C14A | 117.52 (19) | N2C—C11C—C10C | 119.6 (2) |
N2A—C16A—H16A | 109.5 | C12C—C11C—C10C | 118.8 (2) |
N2A—C16A—H16B | 109.5 | C13C—C12C—C11C | 119.7 (2) |
H16A—C16A—H16B | 109.5 | C13C—C12C—H12C | 120.2 |
N2A—C16A—H16C | 109.5 | C11C—C12C—H12C | 120.2 |
H16A—C16A—H16C | 109.5 | C14C—C13C—C12C | 121.4 (2) |
H16B—C16A—H16C | 109.5 | C14C—C13C—H13C | 119.3 |
C18E—C17A—C18A | 49.8 (3) | C12C—C13C—H13C | 119.3 |
C18E—C17A—Sn1A | 120.3 (3) | C13C—C14C—C9C | 119.1 (2) |
C18A—C17A—Sn1A | 110.95 (19) | C13C—C14C—C15C | 121.2 (2) |
C18E—C17A—H17A | 130.1 | C9C—C14C—C15C | 119.7 (2) |
C18A—C17A—H17A | 109.5 | O3C—C15C—O4C | 118.6 (2) |
Sn1A—C17A—H17A | 109.4 | O3C—C15C—C14C | 123.1 (2) |
C18E—C17A—H17B | 60.1 | O4C—C15C—C14C | 118.2 (2) |
C18A—C17A—H17B | 109.4 | O3C—C15C—Sn1C | 64.95 (12) |
Sn1A—C17A—H17B | 109.4 | O4C—C15C—Sn1C | 53.69 (11) |
H17A—C17A—H17B | 108.1 | C14C—C15C—Sn1C | 171.90 (16) |
C18E—C17A—H17I | 107.4 | N2C—C16C—H16G | 109.5 |
C18A—C17A—H17I | 64.1 | N2C—C16C—H16H | 109.5 |
Sn1A—C17A—H17I | 107.3 | H16G—C16C—H16H | 109.5 |
H17A—C17A—H17I | 49.8 | N2C—C16C—H16I | 109.5 |
H17B—C17A—H17I | 142.2 | H16G—C16C—H16I | 109.5 |
C18E—C17A—H17J | 107.2 | H16H—C16C—H16I | 109.5 |
C18A—C17A—H17J | 141.9 | C18C—C17C—Sn1C | 118.86 (16) |
Sn1A—C17A—H17J | 107.1 | C18C—C17C—H17E | 107.6 |
H17A—C17A—H17J | 58.4 | Sn1C—C17C—H17E | 107.6 |
H17B—C17A—H17J | 53.5 | C18C—C17C—H17H | 107.6 |
H17I—C17A—H17J | 106.9 | Sn1C—C17C—H17H | 107.6 |
C19A—C18A—C17A | 111.2 (3) | H17E—C17C—H17H | 107.0 |
C19A—C18A—H17I | 101.8 | C19C—C18C—C17C | 111.7 (2) |
C19A—C18A—H18A | 109.4 | C19C—C18C—H18E | 109.3 |
C17A—C18A—H18A | 109.4 | C17C—C18C—H18E | 109.3 |
H17I—C18A—H18A | 80.2 | C19C—C18C—H18F | 109.3 |
C19A—C18A—H18B | 109.4 | C17C—C18C—H18F | 109.3 |
C17A—C18A—H18B | 109.4 | H18E—C18C—H18F | 107.9 |
H17I—C18A—H18B | 142.1 | C18C—C19C—C20C | 113.4 (2) |
H18A—C18A—H18B | 108.0 | C18C—C19C—H19E | 108.9 |
C18A—C19A—C20A | 113.3 (3) | C20C—C19C—H19E | 108.9 |
C18A—C19A—H19A | 108.9 | C18C—C19C—H19F | 108.9 |
C20A—C19A—H19A | 108.9 | C20C—C19C—H19F | 108.9 |
C18A—C19A—H19B | 108.9 | H19E—C19C—H19F | 107.7 |
C20A—C19A—H19B | 108.9 | C19C—C20C—H20G | 109.5 |
H19A—C19A—H19B | 107.7 | C19C—C20C—H20H | 109.5 |
C17A—C18E—C19E | 111.6 (4) | H20G—C20C—H20H | 109.5 |
C19E—C18E—H17B | 152.2 | C19C—C20C—H20I | 109.5 |
C17A—C18E—H18I | 109.3 | H20G—C20C—H20I | 109.5 |
C19E—C18E—H18I | 109.3 | H20H—C20C—H20I | 109.5 |
H17B—C18E—H18I | 89.2 | C22C—C21C—Sn1C | 113.89 (15) |
C17A—C18E—H18J | 109.3 | C22C—C21C—H21D | 108.8 |
C19E—C18E—H18J | 109.3 | Sn1C—C21C—H21D | 108.8 |
H17B—C18E—H18J | 83.0 | C22C—C21C—H21E | 108.8 |
H18I—C18E—H18J | 108.0 | Sn1C—C21C—H21E | 108.8 |
C20E—C19E—C18E | 112.6 (6) | H21D—C21C—H21E | 107.7 |
C20E—C19E—H19I | 109.1 | C23C—C22C—C21C | 112.4 (2) |
C18E—C19E—H19I | 109.1 | C23C—C22C—H22E | 109.1 |
C20E—C19E—H19J | 109.1 | C21C—C22C—H22E | 109.1 |
C18E—C19E—H19J | 109.1 | C23C—C22C—H22F | 109.1 |
H19I—C19E—H19J | 107.8 | C21C—C22C—H22F | 109.1 |
C19E—C20E—H20M | 109.5 | H22E—C22C—H22F | 107.8 |
C19E—C20E—H20N | 109.5 | C24C—C23C—C22C | 112.6 (2) |
H20M—C20E—H20N | 109.5 | C24C—C23C—H23G | 109.1 |
C19E—C20E—H20O | 109.5 | C22C—C23C—H23G | 109.1 |
H20M—C20E—H20O | 109.5 | C24C—C23C—H23H | 109.1 |
H20N—C20E—H20O | 109.5 | C22C—C23C—H23H | 109.1 |
C22A—C21A—Sn1A | 112.58 (15) | H23G—C23C—H23H | 107.8 |
C22A—C21A—H21A | 109.1 | C23C—C24C—H24G | 109.5 |
Sn1A—C21A—H21A | 109.1 | C23C—C24C—H24H | 109.5 |
C22A—C21A—H21B | 109.1 | H24G—C24C—H24H | 109.5 |
Sn1A—C21A—H21B | 109.1 | C23C—C24C—H24I | 109.5 |
H21A—C21A—H21B | 107.8 | H24G—C24C—H24I | 109.5 |
C21A—C22A—C23A | 113.4 (2) | H24H—C24C—H24I | 109.5 |
C21A—C22A—H22A | 108.9 | C17D—Sn1D—C21D | 152.92 (10) |
C23A—C22A—H22A | 108.9 | C17D—Sn1D—O1D | 102.60 (8) |
C21A—C22A—H22B | 108.9 | C21D—Sn1D—O1D | 98.89 (8) |
C23A—C22A—H22B | 108.9 | C17D—Sn1D—O4D | 99.36 (9) |
H22A—C22A—H22B | 107.7 | C21D—Sn1D—O4D | 100.57 (8) |
C24A—C23A—C22A | 114.1 (2) | O1D—Sn1D—O4D | 79.58 (6) |
C24A—C23A—H23A | 108.7 | C17D—Sn1D—O2D | 89.87 (8) |
C22A—C23A—H23A | 108.7 | C21D—Sn1D—O2D | 88.12 (8) |
C24A—C23A—H23B | 108.7 | O1D—Sn1D—O2D | 57.05 (6) |
C22A—C23A—H23B | 108.7 | O4D—Sn1D—O2D | 136.62 (6) |
H23A—C23A—H23B | 107.6 | C17D—Sn1D—O3D | 87.68 (8) |
C23A—C24A—H24A | 109.5 | C21D—Sn1D—O3D | 88.73 (8) |
C23A—C24A—H24B | 109.5 | O1D—Sn1D—O3D | 134.91 (6) |
H24A—C24A—H24B | 109.5 | O4D—Sn1D—O3D | 55.36 (5) |
C23A—C24A—H24C | 109.5 | O2D—Sn1D—O3D | 168.02 (5) |
H24A—C24A—H24C | 109.5 | C17D—Sn1D—C7D | 96.85 (8) |
H24B—C24A—H24C | 109.5 | C21D—Sn1D—C7D | 93.93 (8) |
C21B—Sn1B—C17B | 155.44 (9) | O1D—Sn1D—C7D | 29.10 (7) |
C21B—Sn1B—O2B | 100.39 (8) | O4D—Sn1D—C7D | 108.67 (7) |
C17B—Sn1B—O2B | 99.57 (8) | O2D—Sn1D—C7D | 27.95 (6) |
C21B—Sn1B—O3B | 98.44 (8) | O3D—Sn1D—C7D | 164.00 (6) |
C17B—Sn1B—O3B | 98.86 (8) | C3D—N1D—C8D | 123.5 (3) |
O2B—Sn1B—O3B | 80.39 (6) | C3D—N1D—H1NG | 116 (2) |
C21B—Sn1B—O1B | 90.16 (8) | C8D—N1D—H1NG | 114 (2) |
C17B—Sn1B—O1B | 88.68 (8) | C11D—N2D—C16D | 122.5 (2) |
O2B—Sn1B—O1B | 57.34 (6) | C11D—N2D—H1NH | 111.3 (19) |
O3B—Sn1B—O1B | 137.72 (6) | C16D—N2D—H1NH | 117.5 (18) |
C21B—Sn1B—O4B | 87.47 (8) | C7D—O1D—Sn1D | 98.52 (13) |
C17B—Sn1B—O4B | 88.21 (7) | C7D—O2D—Sn1D | 85.60 (15) |
O2B—Sn1B—O4B | 135.61 (6) | C15D—O3D—Sn1D | 84.50 (14) |
O3B—Sn1B—O4B | 55.22 (6) | C15D—O4D—Sn1D | 100.73 (13) |
O1B—Sn1B—O4B | 167.04 (5) | C2D—C1D—C6D | 121.2 (2) |
C21B—Sn1B—C7B | 95.87 (8) | C2D—C1D—H1DA | 119.4 |
C17B—Sn1B—C7B | 94.74 (8) | C6D—C1D—H1DA | 119.4 |
O2B—Sn1B—C7B | 28.83 (6) | C1D—C2D—C3D | 120.1 (2) |
O3B—Sn1B—C7B | 109.22 (7) | C1D—C2D—H2DA | 119.9 |
O1B—Sn1B—C7B | 28.51 (6) | C3D—C2D—H2DA | 119.9 |
O4B—Sn1B—C7B | 164.44 (6) | N1D—C3D—C2D | 121.7 (2) |
C3B—N1B—C8B | 123.4 (3) | N1D—C3D—C4D | 119.6 (2) |
C3B—N1B—H1NC | 119 (2) | C2D—C3D—C4D | 118.8 (2) |
C8B—N1B—H1NC | 118 (2) | C5D—C4D—C3D | 120.7 (2) |
C11B—N2B—C16B | 123.3 (2) | C5D—C4D—H4DA | 119.6 |
C11B—N2B—H1ND | 117.0 (19) | C3D—C4D—H4DA | 119.6 |
C16B—N2B—H1ND | 119.1 (19) | C4D—C5D—C6D | 120.4 (2) |
C7B—O1B—Sn1B | 85.78 (14) | C4D—C5D—H5DA | 119.8 |
C7B—O2B—Sn1B | 97.98 (13) | C6D—C5D—H5DA | 119.8 |
C15B—O3B—Sn1B | 101.30 (13) | C1D—C6D—C5D | 118.8 (2) |
C15B—O4B—Sn1B | 85.21 (14) | C1D—C6D—C7D | 121.0 (2) |
C2B—C1B—C6B | 120.7 (2) | C5D—C6D—C7D | 120.2 (2) |
C2B—C1B—H1BA | 119.7 | O2D—C7D—O1D | 118.8 (2) |
C6B—C1B—H1BA | 119.7 | O2D—C7D—C6D | 123.1 (2) |
C1B—C2B—C3B | 120.5 (2) | O1D—C7D—C6D | 118.0 (2) |
C1B—C2B—H2BA | 119.7 | O2D—C7D—Sn1D | 66.45 (13) |
C3B—C2B—H2BA | 119.7 | O1D—C7D—Sn1D | 52.38 (11) |
N1B—C3B—C4B | 122.1 (2) | C6D—C7D—Sn1D | 170.42 (17) |
N1B—C3B—C2B | 119.4 (2) | N1D—C8D—H8DA | 109.5 |
C4B—C3B—C2B | 118.5 (2) | N1D—C8D—H8DB | 109.5 |
C5B—C4B—C3B | 120.2 (2) | H8DA—C8D—H8DB | 109.5 |
C5B—C4B—H4BA | 119.9 | N1D—C8D—H8DC | 109.5 |
C3B—C4B—H4BA | 119.9 | H8DA—C8D—H8DC | 109.5 |
C6B—C5B—C4B | 121.0 (2) | H8DB—C8D—H8DC | 109.5 |
C6B—C5B—H5BA | 119.5 | C10D—C9D—C14D | 120.8 (2) |
C4B—C5B—H5BA | 119.5 | C10D—C9D—H9DA | 119.6 |
C5B—C6B—C1B | 119.0 (2) | C14D—C9D—H9DA | 119.6 |
C5B—C6B—C7B | 120.6 (2) | C9D—C10D—C11D | 121.4 (2) |
C1B—C6B—C7B | 120.4 (2) | C9D—C10D—H10D | 119.3 |
O1B—C7B—O2B | 118.9 (2) | C11D—C10D—H10D | 119.3 |
O1B—C7B—C6B | 122.0 (2) | N2D—C11D—C10D | 122.5 (2) |
O2B—C7B—C6B | 119.1 (2) | N2D—C11D—C12D | 119.4 (2) |
O1B—C7B—Sn1B | 65.72 (13) | C10D—C11D—C12D | 118.0 (2) |
O2B—C7B—Sn1B | 53.19 (11) | C13D—C12D—C11D | 120.3 (2) |
C6B—C7B—Sn1B | 172.28 (17) | C13D—C12D—H12D | 119.8 |
N1B—C8B—H8BA | 109.5 | C11D—C12D—H12D | 119.8 |
N1B—C8B—H8BB | 109.5 | C12D—C13D—C14D | 121.1 (2) |
H8BA—C8B—H8BB | 109.5 | C12D—C13D—H13D | 119.5 |
N1B—C8B—H8BC | 109.5 | C14D—C13D—H13D | 119.5 |
H8BA—C8B—H8BC | 109.5 | C9D—C14D—C13D | 118.4 (2) |
H8BB—C8B—H8BC | 109.5 | C9D—C14D—C15D | 120.1 (2) |
C10B—C9B—C14B | 120.7 (2) | C13D—C14D—C15D | 121.5 (2) |
C10B—C9B—H9BA | 119.6 | O3D—C15D—O4D | 119.4 (2) |
C14B—C9B—H9BA | 119.6 | O3D—C15D—C14D | 122.6 (2) |
C9B—C10B—C11B | 121.0 (2) | O4D—C15D—C14D | 118.07 (19) |
C9B—C10B—H10B | 119.5 | N2D—C16D—H16J | 109.5 |
C11B—C10B—H10B | 119.5 | N2D—C16D—H16K | 109.5 |
N2B—C11B—C12B | 121.7 (2) | H16J—C16D—H16K | 109.5 |
N2B—C11B—C10B | 120.0 (2) | N2D—C16D—H16L | 109.5 |
C12B—C11B—C10B | 118.3 (2) | H16J—C16D—H16L | 109.5 |
C13B—C12B—C11B | 120.4 (2) | H16K—C16D—H16L | 109.5 |
C13B—C12B—H12B | 119.8 | C18D—C17D—Sn1D | 113.62 (15) |
C11B—C12B—H12B | 119.8 | C18D—C17D—H17F | 108.8 |
C12B—C13B—C14B | 121.2 (2) | Sn1D—C17D—H17F | 108.8 |
C12B—C13B—H13B | 119.4 | C18D—C17D—H17G | 108.8 |
C14B—C13B—H13B | 119.4 | Sn1D—C17D—H17G | 108.8 |
C13B—C14B—C9B | 118.4 (2) | H17F—C17D—H17G | 107.7 |
C13B—C14B—C15B | 120.0 (2) | C17D—C18D—C19D | 112.37 (19) |
C9B—C14B—C15B | 121.7 (2) | C17D—C18D—H18G | 109.1 |
O4B—C15B—O3B | 118.0 (2) | C19D—C18D—H18G | 109.1 |
O4B—C15B—C14B | 122.6 (2) | C17D—C18D—H18H | 109.1 |
O3B—C15B—C14B | 119.34 (18) | C19D—C18D—H18H | 109.1 |
N2B—C16B—H16D | 109.5 | H18G—C18D—H18H | 107.9 |
N2B—C16B—H16E | 109.5 | C20D—C19D—C18D | 113.2 (2) |
H16D—C16B—H16E | 109.5 | C20D—C19D—H19G | 108.9 |
N2B—C16B—H16F | 109.5 | C18D—C19D—H19G | 108.9 |
H16D—C16B—H16F | 109.5 | C20D—C19D—H19H | 108.9 |
H16E—C16B—H16F | 109.5 | C18D—C19D—H19H | 108.9 |
C18B—C17B—Sn1B | 113.72 (15) | H19G—C19D—H19H | 107.8 |
C18B—C17B—H17C | 108.8 | C19D—C20D—H20J | 109.5 |
Sn1B—C17B—H17C | 108.8 | C19D—C20D—H20K | 109.5 |
C18B—C17B—H17D | 108.8 | H20J—C20D—H20K | 109.5 |
Sn1B—C17B—H17D | 108.8 | C19D—C20D—H20L | 109.5 |
H17C—C17B—H17D | 107.7 | H20J—C20D—H20L | 109.5 |
C19B—C18B—C17B | 112.31 (19) | H20K—C20D—H20L | 109.5 |
C19B—C18B—H18C | 109.1 | C22D—C21D—Sn1D | 113.27 (15) |
C17B—C18B—H18C | 109.1 | C22D—C21D—H21F | 108.9 |
C19B—C18B—H18D | 109.1 | Sn1D—C21D—H21F | 108.9 |
C17B—C18B—H18D | 109.1 | C22D—C21D—H21G | 108.9 |
H18C—C18B—H18D | 107.9 | Sn1D—C21D—H21G | 108.9 |
C18B—C19B—C20B | 111.9 (2) | H21F—C21D—H21G | 107.7 |
C18B—C19B—H19C | 109.2 | C23D—C22D—C21D | 112.9 (2) |
C20B—C19B—H19C | 109.2 | C23D—C22D—H22G | 109.0 |
C18B—C19B—H19D | 109.2 | C21D—C22D—H22G | 109.0 |
C20B—C19B—H19D | 109.2 | C23D—C22D—H22H | 109.0 |
H19C—C19B—H19D | 107.9 | C21D—C22D—H22H | 109.0 |
C19B—C20B—H20D | 109.5 | H22G—C22D—H22H | 107.8 |
C19B—C20B—H20E | 109.5 | C24D—C23D—C22D | 111.8 (2) |
H20D—C20B—H20E | 109.5 | C24D—C23D—H23E | 109.2 |
C19B—C20B—H20F | 109.5 | C22D—C23D—H23E | 109.2 |
H20D—C20B—H20F | 109.5 | C24D—C23D—H23F | 109.2 |
H20E—C20B—H20F | 109.5 | C22D—C23D—H23F | 109.2 |
C22B—C21B—Sn1B | 118.39 (15) | H23E—C23D—H23F | 107.9 |
C22B—C21B—H21C | 107.7 | C23D—C24D—H24J | 109.5 |
Sn1B—C21B—H21C | 107.7 | C23D—C24D—H24K | 109.5 |
C22B—C21B—H21H | 107.7 | H24J—C24D—H24K | 109.5 |
Sn1B—C21B—H21H | 107.7 | C23D—C24D—H24L | 109.5 |
H21C—C21B—H21H | 107.1 | H24J—C24D—H24L | 109.5 |
C21B—C22B—C23B | 111.73 (17) | H24K—C24D—H24L | 109.5 |
C21B—C22B—H22C | 109.3 | ||
C21A—Sn1A—O1A—C7A | −104.99 (16) | O4B—Sn1B—C21B—C22B | 129.92 (18) |
C17A—Sn1A—O1A—C7A | 102.34 (16) | C7B—Sn1B—C21B—C22B | −65.32 (18) |
O2A—Sn1A—O1A—C7A | −0.36 (14) | Sn1B—C21B—C22B—C23B | 176.83 (15) |
O3A—Sn1A—O1A—C7A | −1.01 (19) | C21B—C22B—C23B—C24B | 177.7 (2) |
C21A—Sn1A—O2A—C7A | 82.29 (16) | C21C—Sn1C—O1C—C7C | −78.75 (14) |
C17A—Sn1A—O2A—C7A | −81.32 (16) | C17C—Sn1C—O1C—C7C | 84.92 (14) |
O3A—Sn1A—O2A—C7A | 179.89 (16) | O4C—Sn1C—O1C—C7C | −175.79 (14) |
O1A—Sn1A—O2A—C7A | 0.35 (14) | O3C—Sn1C—O1C—C7C | −176.64 (12) |
C21A—Sn1A—O3A—C15A | −84.75 (15) | C15C—Sn1C—O1C—C7C | −175.96 (13) |
C17A—Sn1A—O3A—C15A | 76.66 (16) | C21C—Sn1C—O3C—C15C | −100.08 (15) |
O2A—Sn1A—O3A—C15A | 174.61 (15) | C17C—Sn1C—O3C—C15C | 102.34 (15) |
O1A—Sn1A—O3A—C15A | 175.16 (13) | O4C—Sn1C—O3C—C15C | 0.37 (13) |
C7A—Sn1A—O3A—C15A | 174.66 (14) | O1C—Sn1C—O3C—C15C | 1.35 (18) |
C6A—C1A—C2A—C3A | 0.1 (5) | C21C—Sn1C—O4C—C15C | 83.29 (15) |
C8A—N1A—C3A—C2A | −178.2 (3) | C17C—Sn1C—O4C—C15C | −84.28 (15) |
C8A—N1A—C3A—C4A | 2.0 (4) | O1C—Sn1C—O4C—C15C | −179.68 (15) |
C1A—C2A—C3A—N1A | −179.3 (3) | O3C—Sn1C—O4C—C15C | −0.36 (13) |
C1A—C2A—C3A—C4A | 0.5 (5) | C6C—C1C—C2C—C3C | −0.8 (4) |
N1A—C3A—C4A—C5A | 178.8 (2) | C8C—N1C—C3C—C2C | 173.8 (3) |
C2A—C3A—C4A—C5A | −1.1 (4) | C8C—N1C—C3C—C4C | −8.8 (4) |
C3A—C4A—C5A—C6A | 1.0 (4) | C1C—C2C—C3C—N1C | 179.1 (2) |
C4A—C5A—C6A—C1A | −0.3 (4) | C1C—C2C—C3C—C4C | 1.5 (4) |
C4A—C5A—C6A—C7A | −179.9 (2) | N1C—C3C—C4C—C5C | −178.3 (2) |
C2A—C1A—C6A—C5A | −0.3 (4) | C2C—C3C—C4C—C5C | −0.7 (4) |
C2A—C1A—C6A—C7A | 179.3 (3) | C3C—C4C—C5C—C6C | −0.8 (4) |
Sn1A—O1A—C7A—O2A | 0.6 (2) | C4C—C5C—C6C—C1C | 1.5 (4) |
Sn1A—O1A—C7A—C6A | −179.6 (2) | C4C—C5C—C6C—C7C | 179.6 (2) |
Sn1A—O2A—C7A—O1A | −0.7 (3) | C2C—C1C—C6C—C5C | −0.7 (4) |
Sn1A—O2A—C7A—C6A | 179.52 (19) | C2C—C1C—C6C—C7C | −178.8 (2) |
C5A—C6A—C7A—O1A | −175.1 (2) | Sn1C—O1C—C7C—O2C | −7.4 (2) |
C1A—C6A—C7A—O1A | 5.3 (4) | Sn1C—O1C—C7C—C6C | 171.81 (16) |
C5A—C6A—C7A—O2A | 4.7 (4) | C5C—C6C—C7C—O2C | −4.6 (3) |
C1A—C6A—C7A—O2A | −174.9 (2) | C1C—C6C—C7C—O2C | 173.4 (2) |
C21A—Sn1A—C7A—O1A | 76.72 (16) | C5C—C6C—C7C—O1C | 176.2 (2) |
C17A—Sn1A—C7A—O1A | −78.35 (16) | C1C—C6C—C7C—O1C | −5.8 (3) |
O2A—Sn1A—C7A—O1A | 179.4 (2) | C14C—C9C—C10C—C11C | −0.6 (4) |
O3A—Sn1A—C7A—O1A | 179.26 (14) | C16C—N2C—C11C—C12C | −2.9 (4) |
C21A—Sn1A—C7A—O2A | −102.65 (16) | C16C—N2C—C11C—C10C | 176.8 (2) |
C17A—Sn1A—C7A—O2A | 102.28 (16) | C9C—C10C—C11C—N2C | −179.4 (2) |
O3A—Sn1A—C7A—O2A | −0.11 (16) | C9C—C10C—C11C—C12C | 0.2 (4) |
O1A—Sn1A—C7A—O2A | −179.4 (2) | N2C—C11C—C12C—C13C | 179.3 (2) |
C14A—C9A—C10A—C11A | 1.6 (4) | C10C—C11C—C12C—C13C | −0.4 (3) |
C16A—N2A—C11A—C12A | 14.4 (4) | C11C—C12C—C13C—C14C | 0.9 (3) |
C16A—N2A—C11A—C10A | −166.8 (3) | C12C—C13C—C14C—C9C | −1.2 (3) |
C9A—C10A—C11A—N2A | 179.8 (3) | C12C—C13C—C14C—C15C | −179.7 (2) |
C9A—C10A—C11A—C12A | −1.4 (4) | C10C—C9C—C14C—C13C | 1.1 (4) |
N2A—C11A—C12A—C13A | 178.4 (3) | C10C—C9C—C14C—C15C | 179.6 (2) |
C10A—C11A—C12A—C13A | −0.4 (4) | Sn1C—O3C—C15C—O4C | −0.6 (2) |
C11A—C12A—C13A—C14A | 2.0 (4) | Sn1C—O3C—C15C—C14C | 179.7 (2) |
C12A—C13A—C14A—C9A | −1.8 (4) | Sn1C—O4C—C15C—O3C | 0.7 (2) |
C12A—C13A—C14A—C15A | 178.4 (2) | Sn1C—O4C—C15C—C14C | −179.57 (17) |
C10A—C9A—C14A—C13A | 0.0 (4) | C13C—C14C—C15C—O3C | 173.8 (2) |
C10A—C9A—C14A—C15A | 179.8 (2) | C9C—C14C—C15C—O3C | −4.7 (4) |
Sn1A—O3A—C15A—O4A | 5.5 (2) | C13C—C14C—C15C—O4C | −6.0 (3) |
Sn1A—O3A—C15A—C14A | −174.05 (17) | C9C—C14C—C15C—O4C | 175.5 (2) |
C13A—C14A—C15A—O4A | 9.6 (4) | C21C—Sn1C—C15C—O3C | 80.72 (15) |
C9A—C14A—C15A—O4A | −170.2 (2) | C17C—Sn1C—C15C—O3C | −79.33 (15) |
C13A—C14A—C15A—O3A | −170.9 (2) | O4C—Sn1C—C15C—O3C | −179.4 (2) |
C9A—C14A—C15A—O3A | 9.4 (3) | O1C—Sn1C—C15C—O3C | −179.03 (13) |
C21A—Sn1A—C17A—C18E | −159.5 (3) | C21C—Sn1C—C15C—O4C | −99.91 (15) |
O2A—Sn1A—C17A—C18E | −16.4 (3) | C17C—Sn1C—C15C—O4C | 100.03 (15) |
O3A—Sn1A—C17A—C18E | 63.6 (3) | O1C—Sn1C—C15C—O4C | 0.34 (15) |
O1A—Sn1A—C17A—C18E | −72.6 (3) | O3C—Sn1C—C15C—O4C | 179.4 (2) |
C7A—Sn1A—C17A—C18E | −45.1 (3) | C21C—Sn1C—C17C—C18C | −49.9 (3) |
C21A—Sn1A—C17A—C18A | 145.7 (2) | O4C—Sn1C—C17C—C18C | 96.15 (19) |
O2A—Sn1A—C17A—C18A | −71.2 (2) | O1C—Sn1C—C17C—C18C | 176.93 (18) |
O3A—Sn1A—C17A—C18A | 8.8 (2) | O3C—Sn1C—C17C—C18C | 39.17 (19) |
O1A—Sn1A—C17A—C18A | −127.4 (2) | C15C—Sn1C—C17C—C18C | 66.96 (19) |
C7A—Sn1A—C17A—C18A | −99.8 (2) | Sn1C—C17C—C18C—C19C | −176.28 (17) |
C18E—C17A—C18A—C19A | 66.5 (4) | C17C—C18C—C19C—C20C | −177.3 (2) |
Sn1A—C17A—C18A—C19A | 179.1 (2) | C17C—Sn1C—C21C—C22C | −136.9 (2) |
C17A—C18A—C19A—C20A | 176.5 (3) | O4C—Sn1C—C21C—C22C | 76.80 (17) |
C18A—C17A—C18E—C19E | 14.8 (4) | O1C—Sn1C—C21C—C22C | −3.95 (17) |
Sn1A—C17A—C18E—C19E | −78.0 (5) | O3C—Sn1C—C21C—C22C | 133.74 (16) |
C17A—C18E—C19E—C20E | −71.2 (8) | C15C—Sn1C—C21C—C22C | 105.82 (16) |
C17A—Sn1A—C21A—C22A | 145.9 (2) | Sn1C—C21C—C22C—C23C | 177.99 (16) |
O2A—Sn1A—C21A—C22A | 3.11 (19) | C21C—C22C—C23C—C24C | 176.2 (2) |
O3A—Sn1A—C21A—C22A | −77.10 (18) | C17D—Sn1D—O1D—C7D | −81.36 (16) |
O1A—Sn1A—C21A—C22A | 59.36 (18) | C21D—Sn1D—O1D—C7D | 82.05 (15) |
C7A—Sn1A—C21A—C22A | 31.98 (19) | O4D—Sn1D—O1D—C7D | −178.74 (15) |
Sn1A—C21A—C22A—C23A | 163.91 (18) | O2D—Sn1D—O1D—C7D | 0.15 (13) |
C21A—C22A—C23A—C24A | 66.3 (3) | O3D—Sn1D—O1D—C7D | 179.18 (12) |
C21B—Sn1B—O1B—C7B | −102.08 (15) | C17D—Sn1D—O2D—C7D | 104.99 (15) |
C17B—Sn1B—O1B—C7B | 102.45 (15) | C21D—Sn1D—O2D—C7D | −102.02 (15) |
O2B—Sn1B—O1B—C7B | 0.19 (13) | O1D—Sn1D—O2D—C7D | −0.16 (13) |
O3B—Sn1B—O1B—C7B | 0.70 (19) | O4D—Sn1D—O2D—C7D | 1.42 (18) |
O4B—Sn1B—O1B—C7B | 178.6 (2) | O3D—Sn1D—O2D—C7D | −176.8 (2) |
C21B—Sn1B—O2B—C7B | 83.26 (15) | C17D—Sn1D—O3D—C15D | −104.21 (15) |
C17B—Sn1B—O2B—C7B | −82.38 (15) | C21D—Sn1D—O3D—C15D | 102.63 (14) |
O3B—Sn1B—O2B—C7B | −179.84 (15) | O1D—Sn1D—O3D—C15D | 1.32 (17) |
O1B—Sn1B—O2B—C7B | −0.19 (13) | O4D—Sn1D—O3D—C15D | −1.16 (13) |
O4B—Sn1B—O2B—C7B | −179.67 (12) | O2D—Sn1D—O3D—C15D | 177.4 (3) |
C21B—Sn1B—O3B—C15B | −83.73 (15) | C7D—Sn1D—O3D—C15D | 2.8 (3) |
C17B—Sn1B—O3B—C15B | 78.77 (14) | C17D—Sn1D—O4D—C15D | 81.72 (15) |
O2B—Sn1B—O3B—C15B | 177.07 (14) | C21D—Sn1D—O4D—C15D | −79.87 (15) |
O1B—Sn1B—O3B—C15B | 176.63 (12) | O1D—Sn1D—O4D—C15D | −177.08 (15) |
O4B—Sn1B—O3B—C15B | −2.79 (12) | O2D—Sn1D—O4D—C15D | −178.43 (13) |
C7B—Sn1B—O3B—C15B | 176.98 (13) | O3D—Sn1D—O4D—C15D | 1.14 (12) |
C21B—Sn1B—O4B—C15B | 104.95 (14) | C7D—Sn1D—O4D—C15D | −177.72 (13) |
C17B—Sn1B—O4B—C15B | −99.23 (14) | C6D—C1D—C2D—C3D | −0.5 (4) |
O2B—Sn1B—O4B—C15B | 2.66 (17) | C8D—N1D—C3D—C2D | −7.4 (4) |
O3B—Sn1B—O4B—C15B | 2.86 (12) | C8D—N1D—C3D—C4D | 173.3 (3) |
O1B—Sn1B—O4B—C15B | −175.4 (2) | C1D—C2D—C3D—N1D | −178.6 (3) |
C7B—Sn1B—O4B—C15B | 2.1 (3) | C1D—C2D—C3D—C4D | 0.7 (4) |
C6B—C1B—C2B—C3B | −0.1 (4) | N1D—C3D—C4D—C5D | 179.7 (3) |
C8B—N1B—C3B—C4B | 3.2 (4) | C2D—C3D—C4D—C5D | 0.4 (4) |
C8B—N1B—C3B—C2B | −176.2 (3) | C3D—C4D—C5D—C6D | −1.8 (4) |
C1B—C2B—C3B—N1B | 179.9 (2) | C2D—C1D—C6D—C5D | −0.9 (4) |
C1B—C2B—C3B—C4B | 0.4 (4) | C2D—C1D—C6D—C7D | 180.0 (2) |
N1B—C3B—C4B—C5B | −179.5 (2) | C4D—C5D—C6D—C1D | 2.0 (4) |
C2B—C3B—C4B—C5B | 0.0 (4) | C4D—C5D—C6D—C7D | −178.8 (2) |
C3B—C4B—C5B—C6B | −0.7 (4) | Sn1D—O2D—C7D—O1D | 0.2 (2) |
C4B—C5B—C6B—C1B | 1.0 (4) | Sn1D—O2D—C7D—C6D | 179.5 (2) |
C4B—C5B—C6B—C7B | 179.9 (2) | Sn1D—O1D—C7D—O2D | −0.3 (2) |
C2B—C1B—C6B—C5B | −0.6 (4) | Sn1D—O1D—C7D—C6D | −179.58 (17) |
C2B—C1B—C6B—C7B | −179.5 (2) | C1D—C6D—C7D—O2D | 175.7 (2) |
Sn1B—O1B—C7B—O2B | −0.3 (2) | C5D—C6D—C7D—O2D | −3.5 (4) |
Sn1B—O1B—C7B—C6B | 179.6 (2) | C1D—C6D—C7D—O1D | −5.1 (3) |
Sn1B—O2B—C7B—O1B | 0.3 (2) | C5D—C6D—C7D—O1D | 175.8 (2) |
Sn1B—O2B—C7B—C6B | −179.57 (18) | C17D—Sn1D—C7D—O2D | −76.64 (16) |
C5B—C6B—C7B—O1B | −175.0 (2) | C21D—Sn1D—C7D—O2D | 78.48 (15) |
C1B—C6B—C7B—O1B | 3.9 (4) | O1D—Sn1D—C7D—O2D | 179.7 (2) |
C5B—C6B—C7B—O2B | 4.9 (3) | O4D—Sn1D—C7D—O2D | −178.97 (13) |
C1B—C6B—C7B—O2B | −176.2 (2) | O3D—Sn1D—C7D—O2D | 177.63 (19) |
C21B—Sn1B—C7B—O1B | 79.43 (15) | C17D—Sn1D—C7D—O1D | 103.64 (15) |
C17B—Sn1B—C7B—O1B | −78.40 (15) | C21D—Sn1D—C7D—O1D | −101.24 (15) |
O2B—Sn1B—C7B—O1B | −179.7 (2) | O4D—Sn1D—C7D—O1D | 1.31 (16) |
O3B—Sn1B—C7B—O1B | −179.50 (13) | O2D—Sn1D—C7D—O1D | −179.7 (2) |
O4B—Sn1B—C7B—O1B | −178.81 (19) | O3D—Sn1D—C7D—O1D | −2.1 (3) |
C21B—Sn1B—C7B—O2B | −100.91 (15) | C14D—C9D—C10D—C11D | −1.5 (4) |
C17B—Sn1B—C7B—O2B | 101.27 (15) | C16D—N2D—C11D—C10D | −15.3 (4) |
O3B—Sn1B—C7B—O2B | 0.17 (16) | C16D—N2D—C11D—C12D | 166.3 (2) |
O1B—Sn1B—C7B—O2B | 179.7 (2) | C9D—C10D—C11D—N2D | −177.2 (2) |
O4B—Sn1B—C7B—O2B | 0.9 (3) | C9D—C10D—C11D—C12D | 1.2 (4) |
C14B—C9B—C10B—C11B | −0.4 (4) | N2D—C11D—C12D—C13D | 178.3 (2) |
C16B—N2B—C11B—C12B | 9.0 (4) | C10D—C11D—C12D—C13D | −0.2 (4) |
C16B—N2B—C11B—C10B | −172.9 (2) | C11D—C12D—C13D—C14D | −0.5 (4) |
C9B—C10B—C11B—N2B | −178.4 (2) | C10D—C9D—C14D—C13D | 0.8 (4) |
C9B—C10B—C11B—C12B | −0.2 (4) | C10D—C9D—C14D—C15D | −178.7 (2) |
N2B—C11B—C12B—C13B | 178.6 (2) | C12D—C13D—C14D—C9D | 0.2 (4) |
C10B—C11B—C12B—C13B | 0.4 (4) | C12D—C13D—C14D—C15D | 179.7 (2) |
C11B—C12B—C13B—C14B | 0.0 (4) | Sn1D—O3D—C15D—O4D | 1.8 (2) |
C12B—C13B—C14B—C9B | −0.6 (4) | Sn1D—O3D—C15D—C14D | −177.9 (2) |
C12B—C13B—C14B—C15B | 179.4 (2) | Sn1D—O4D—C15D—O3D | −2.2 (2) |
C10B—C9B—C14B—C13B | 0.8 (4) | Sn1D—O4D—C15D—C14D | 177.53 (17) |
C10B—C9B—C14B—C15B | −179.2 (2) | C9D—C14D—C15D—O3D | −10.2 (3) |
Sn1B—O4B—C15B—O3B | −4.39 (19) | C13D—C14D—C15D—O3D | 170.4 (2) |
Sn1B—O4B—C15B—C14B | 174.2 (2) | C9D—C14D—C15D—O4D | 170.1 (2) |
Sn1B—O3B—C15B—O4B | 5.2 (2) | C13D—C14D—C15D—O4D | −9.3 (3) |
Sn1B—O3B—C15B—C14B | −173.44 (17) | C21D—Sn1D—C17D—C18D | −137.4 (2) |
C13B—C14B—C15B—O4B | 3.9 (3) | O1D—Sn1D—C17D—C18D | 4.26 (19) |
C9B—C14B—C15B—O4B | −176.1 (2) | O4D—Sn1D—C17D—C18D | 85.58 (18) |
C13B—C14B—C15B—O3B | −177.5 (2) | O2D—Sn1D—C17D—C18D | −51.83 (18) |
C9B—C14B—C15B—O3B | 2.5 (3) | O3D—Sn1D—C17D—C18D | 139.90 (18) |
C21B—Sn1B—C17B—C18B | 138.2 (2) | C7D—Sn1D—C17D—C18D | −24.70 (19) |
O2B—Sn1B—C17B—C18B | −77.79 (17) | Sn1D—C17D—C18D—C19D | −163.65 (16) |
O3B—Sn1B—C17B—C18B | 3.87 (17) | C17D—C18D—C19D—C20D | −69.0 (3) |
O1B—Sn1B—C17B—C18B | −134.32 (16) | C17D—Sn1D—C21D—C22D | −140.3 (2) |
O4B—Sn1B—C17B—C18B | 58.25 (16) | O1D—Sn1D—C21D—C22D | 77.46 (17) |
C7B—Sn1B—C17B—C18B | −106.44 (16) | O4D—Sn1D—C21D—C22D | −3.50 (18) |
Sn1B—C17B—C18B—C19B | −178.24 (16) | O2D—Sn1D—C21D—C22D | 133.69 (16) |
C17B—C18B—C19B—C20B | −178.0 (2) | O3D—Sn1D—C21D—C22D | −57.88 (17) |
C17B—Sn1B—C21B—C22B | 49.8 (3) | C7D—Sn1D—C21D—C22D | 106.33 (17) |
O2B—Sn1B—C21B—C22B | −94.09 (18) | Sn1D—C21D—C22D—C23D | −177.97 (16) |
O3B—Sn1B—C21B—C22B | −175.79 (17) | C21D—C22D—C23D—C24D | −179.4 (2) |
O1B—Sn1B—C21B—C22B | −37.34 (18) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2A—H2AB···O3Ai | 0.86 | 2.31 | 3.146 (3) | 164 |
N2B—H1ND···O3Bii | 0.84 (3) | 2.13 (3) | 2.967 (3) | 174 (2) |
N1C—H1NE···O4Diii | 0.78 (3) | 2.32 (3) | 3.046 (3) | 155 (3) |
N2D—H1NH···O1Ciii | 0.84 (3) | 2.20 (2) | 2.970 (3) | 152 (2) |
N2D—H1NH···O4Ciii | 0.84 (3) | 2.45 (3) | 3.103 (3) | 134 (2) |
C8B—H8BC···Cg1 | 0.96 | 2.91 | 3.750 (3) | 147 |
Symmetry codes: (i) −x+2, y+1/2, −z; (ii) −x+2, y+1/2, −z+1; (iii) −x+1, y−1/2, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [Sn(C4H9)2(C8H8NO2)2] |
Mr | 533.22 |
Crystal system, space group | Monoclinic, P21 |
Temperature (K) | 100 |
a, b, c (Å) | 15.4440 (3), 11.7770 (2), 27.2069 (5) |
β (°) | 100.482 (1) |
V (Å3) | 4865.92 (15) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.08 |
Crystal size (mm) | 0.57 × 0.50 × 0.35 |
Data collection | |
Diffractometer | Bruker SMART APEXII CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2005) |
Tmin, Tmax | 0.577, 0.701 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 106321, 41599, 37515 |
Rint | 0.031 |
(sin θ/λ)max (Å−1) | 0.807 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.029, 0.060, 1.04 |
No. of reflections | 41599 |
No. of parameters | 1187 |
No. of restraints | 1 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.55, −0.78 |
Absolute structure | Flack (1983), 19384 Friedel pairs |
Absolute structure parameter | 0.386 (9) |
Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 2005), SHELXTL (Sheldrick, 1998) and PLATON (Spek, 2003).
D—H···A | D—H | H···A | D···A | D—H···A |
N2A—H2AB···O3Ai | 0.86 | 2.3105 | 3.146 (3) | 164 |
N2B—H1ND···O3Bii | 0.84 (3) | 2.13 (3) | 2.967 (3) | 174 (2) |
N1C—H1NE···O4Diii | 0.78 (3) | 2.32 (3) | 3.046 (3) | 155 (3) |
N2D—H1NH···O1Ciii | 0.84 (3) | 2.20 (2) | 2.970 (3) | 152 (2) |
N2D—H1NH···O4Ciii | 0.84 (3) | 2.45 (3) | 3.103 (3) | 134 (2) |
C8B—H8BC···Cg1 | 0.96 | 2.9078 | 3.750 (3) | 147 |
Symmetry codes: (i) −x+2, y+1/2, −z; (ii) −x+2, y+1/2, −z+1; (iii) −x+1, y−1/2, −z+1. |
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The coordination number of organotin(IV) atom vary from four to seven resulting in various kinds of geometric formations (Szorcsik et al., 2004; Yin et al., 2006; Win et al., 2006; Win et al., 2007). In addition, it is well known that organotin(IV) complexes are extensively studied due to their industrial applications as well as biocidal properties (Molloy et al., 1984; Willem et al., 1997; Gielen et al., 2000). Moreover, recent in vitro studies of organotin(IV) complexes on cancer cell lines, bacterial and fungal growths have revealed their inhibitory properties (Teoh et al., 1997; Novelli et al., 1999; Gielen et al., 2000; Tian et al., 2005). Generally the complexes obtained from the reaction of dibutyltin(IV) oxide with carboxylic acid in 1:1 ratio are distannoxane-dimer type whereas in 1:2 ratio will produce monomer type (Yin et al., 2005; Win et al., 2006). In this study, the title compound obtained exhibit a normal monomer type from the 1:2 ratio reaction of dibutyltin(IV) oxide with 4-(methylamino)benzoic acid. In addition, the title complex obtained is similar to that found in the dibutylbis[3-(dimethylamino)benzoato]tin(IV) (Win et al., 2007). The only striking difference is that the methylamine group is substituted at para position in the titled compound whereas the dimethylamine group is substituted at meta position in dibutylbis[3-(dimethylamino)benzoato]tin(IV).
The asymmetric unit of the title complex contains four molecules, A, B, C and D of SnIV complex (Fig. 1). In each molecule, the SnIV is in a six-coordinated skew-trapezoidal environment and coordinates with the two bidentate 4-methylaminobenzoate ligands through O atoms in the equatorial plane (O1, O2, O3 and O4) and the two butyl ligands in the axial positions. There is a disorder of one butyl ligand in molecule A (Fig. 2). In the coordination sphere of SnIV, two Sn—O bond distances lie in the ranges of 2.1320 (16)–2.1467 (16) Å which are shorter than the other two Sn—O distances [in the ranges of 2.3986 (18)–2.5288 (17) Å]. The Sn—O bond distances observed in the title complex are longer than a typical Sn—O bond distance [Yearwood et al., 2002]. The Sn—C distances, in the ranges of 2.115 (2)–2.13192) Å, are similar to the other six similar coordination SnIV complexes (Yearwood et al., 2002). The dihedral angles between the two benzene rings (C1–C6) and (C9–C14) are 13.43 (13) °, 11.34 (12) °, 14.92 (11) ° and 11.10 (12) ° in molecules A, B, C and D, respectively. In each molecule, the methylamino groups are slightly twisted from the mean planes of the attached benzene rings, as indicated by the torsion angles C8–N1–C3–C4 and C16–N2–C11–C12 of 2.0 (4) ° and 14.4 (4) ° in molecule A [3.2 (4) ° and 9.0 (4) ° in molecule B; -8.8 (4) ° and -2.9 (4) ° in molecule C; -7.4 (4) ° and -15.3 (4) ° in molecule D]. Bond lengths and angles observed in the structure are normal.
In the crystal packing (Fig. 3), the molecules are arranged into chains along the [0 1 0] direction. The neighbouring chains are arranged in a T-shape manner (Fig. 3). The crystal is stabilized by N—H···O hydrogen bonds and C—H···π interaction [C8B–H8BC···Cg1 (Table 1); Cg1 is the centroid of C1C–C6C benzene ring].