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The molecular structure of a mixed ter­phenyl COT complex [COT is cyclo­octatetraene] of the element yttrium of composition (Dpp)Y(COT)(μ-Cl)Li(THF)3 [Dpp is 2,6-di­phenyl­phenyl and THF is tetrahydrofuran] or [LiY(C8H8)(C18H13)Cl(C4H8O)] is reported. The monomeric complex is composed of one η8-bonded COT and one σ-bonded ter­phenyl ligand, as well as a lithium chloride moiety with the alkali metal atom being solvated by three tetra­hydro­furan mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804022524/bt6520sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804022524/bt6520Isup2.hkl
Contains datablock I

CCDC reference: 252775

Key indicators

  • Single-crystal X-ray study
  • T = 218 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.038
  • wR factor = 0.070
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors for C30
Alert level B PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C31A PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C30A PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C32 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for O1 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for C29A
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C27 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C34A PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C36 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C28A PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for O2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C29 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C31 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Y1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 15.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C36 - C37 ... 1.43 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.90 Deg. C30A -O1 -C30 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 36.40 Deg. C27 -O1 -C27A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.90 Deg. C31A -O2 -C31 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 28.20 Deg. C34 -O2 -C34A 1.555 1.555 1.555
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 25.50 From the CIF: _reflns_number_total 5812 Count of symmetry unique reflns 3543 Completeness (_total/calc) 164.04% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2269 Fraction of Friedel pairs measured 0.640 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 20 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT and SHELXTL (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(m-terphenyl)(η8-cyclooctatetraenyl)yttrium(µ-chloro)lithium tris(tetra-hydrofuran) top
Crystal data top
[LiYCl(C4H8O)3(C8H8)(C18H13)]F(000) = 712
Mr = 681.04Dx = 1.261 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 500 reflections
a = 11.520 (3) Åθ = 2.5–25.0°
b = 10.420 (3) ŵ = 1.73 mm1
c = 16.011 (5) ÅT = 218 K
β = 111.084 (5)°Block, colorless
V = 1793.1 (9) Å30.20 × 0.20 × 0.20 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
5812 independent reflections
Radiation source: fine-focus sealed tube4012 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
φ and ω scansθmax = 25.5°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1213
Tmin = 0.709, Tmax = 0.709k = 1212
11229 measured reflectionsl = 1719
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.038H-atom parameters constrained
wR(F2) = 0.070 w = 1/[σ2(Fo2) + (0.005P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.85(Δ/σ)max = 0.029
5812 reflectionsΔρmax = 0.43 e Å3
471 parametersΔρmin = 0.28 e Å3
207 restraintsAbsolute structure: Flack (1983), 2280 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.010 (6)
Special details top

Experimental. (Bruker, 2001)

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*/UeqOcc. (<1)
Y10.03074 (3)0.73975 (5)0.72552 (2)0.04516 (12)
Cl10.13709 (10)0.83588 (11)0.66324 (7)0.0543 (3)
O10.3962 (3)0.7776 (4)0.6097 (2)0.0738 (12)
O20.4005 (3)1.0124 (3)0.7336 (2)0.0718 (10)
O30.4424 (3)0.7249 (4)0.8097 (2)0.0748 (9)
Li10.3559 (7)0.8349 (8)0.7097 (5)0.065 (2)
C10.1887 (4)0.8989 (6)0.6159 (4)0.0633 (16)
H1A0.18840.97150.58110.076*
C20.1980 (5)0.7835 (6)0.5690 (4)0.0619 (18)
H2A0.19870.79620.51070.074*
C30.2066 (5)0.6544 (6)0.5885 (4)0.0643 (17)
H3A0.21010.60030.54070.077*
C40.2112 (5)0.5858 (5)0.6629 (5)0.0663 (17)
H4A0.21420.49660.65370.080*
C50.2124 (5)0.6188 (7)0.7474 (4)0.0653 (18)
H5A0.22500.54780.77940.078*
C60.1996 (4)0.7304 (8)0.7932 (3)0.0643 (13)
H6A0.20230.71730.85060.077*
C70.1829 (5)0.8626 (6)0.7772 (4)0.0650 (16)
H7A0.17170.91500.82730.078*
C80.1796 (4)0.9304 (5)0.7036 (4)0.0588 (14)
H8A0.16871.01900.71490.071*
C90.1205 (4)0.6194 (4)0.8496 (3)0.0356 (11)
C100.1423 (4)0.4867 (4)0.8435 (3)0.0392 (11)
C110.2016 (4)0.4108 (4)0.9181 (3)0.0479 (12)
H11A0.21580.32330.91100.057*
C120.2394 (4)0.4638 (4)1.0023 (3)0.0534 (12)
H12A0.27780.41251.05310.064*
C130.2206 (4)0.5921 (4)1.0117 (3)0.0472 (12)
H13A0.24760.62871.06920.057*
C140.1626 (4)0.6681 (4)0.9380 (3)0.0375 (12)
C150.0973 (4)0.4255 (4)0.7533 (3)0.0440 (11)
C160.1094 (4)0.4856 (4)0.6799 (3)0.0501 (12)
H16A0.14860.56610.68750.060*
C170.0656 (5)0.4308 (5)0.5956 (3)0.0646 (14)
H17A0.07290.47480.54650.078*
C180.0114 (4)0.3120 (5)0.5841 (3)0.0691 (15)
H18A0.01700.27340.52730.083*
C190.0011 (4)0.2503 (6)0.6547 (3)0.0675 (13)
H19A0.03760.16830.64680.081*
C200.0392 (4)0.3070 (4)0.7384 (3)0.0541 (12)
H20A0.02700.26400.78620.065*
C210.1442 (4)0.8082 (5)0.9499 (3)0.0403 (12)
C220.1627 (4)0.8964 (4)0.8913 (3)0.0414 (11)
H22A0.18960.86790.84560.050*
C230.1423 (4)1.0255 (5)0.8991 (3)0.0514 (13)
H23A0.15591.08430.85900.062*
C240.1027 (4)1.0680 (5)0.9645 (4)0.0627 (14)
H24A0.08811.15600.96910.075*
C250.0837 (4)0.9820 (5)1.0246 (3)0.0576 (13)
H25A0.05551.01141.06950.069*
C260.1066 (4)0.8526 (5)1.0180 (3)0.0507 (12)
H26A0.09660.79451.05980.061*
C270.5040 (9)0.8039 (15)0.5958 (7)0.104 (5)0.655 (12)
H27A0.56670.73790.62350.125*0.655 (12)
H27B0.53720.88750.62140.125*0.655 (12)
C280.4711 (11)0.8049 (14)0.4969 (8)0.100 (4)0.655 (12)
H28A0.54020.77200.48110.120*0.655 (12)
H28B0.45140.89220.47320.120*0.655 (12)
C290.3594 (11)0.7195 (15)0.4600 (7)0.096 (4)0.655 (12)
H29A0.29390.76080.41000.115*0.655 (12)
H29B0.38150.63750.43950.115*0.655 (12)
C300.3206 (11)0.7012 (19)0.5352 (8)0.143 (7)0.655 (12)
H30A0.32830.61040.55230.172*0.655 (12)
H30B0.23310.72600.51860.172*0.655 (12)
C27A0.456 (3)0.869 (2)0.5628 (15)0.112 (8)0.345 (12)
H27C0.42640.95700.56230.134*0.345 (12)
H27D0.54670.86620.58910.134*0.345 (12)
C28A0.407 (3)0.808 (2)0.4721 (14)0.133 (9)0.345 (12)
H28C0.44670.84380.43230.160*0.345 (12)
H28D0.31640.81710.44400.160*0.345 (12)
C29A0.446 (3)0.6715 (19)0.4983 (15)0.096 (7)0.345 (12)
H29C0.40380.61070.45020.115*0.345 (12)
H29D0.53610.65990.51810.115*0.345 (12)
C30A0.401 (3)0.663 (2)0.5712 (17)0.128 (9)0.345 (12)
H30C0.31720.62600.54890.153*0.345 (12)
H30D0.45490.60540.61680.153*0.345 (12)
C310.515 (2)1.064 (2)0.7922 (14)0.074 (6)0.44 (2)
H31A0.58461.03170.77680.088*0.44 (2)
H31B0.52891.04110.85440.088*0.44 (2)
C320.505 (2)1.201 (2)0.7811 (19)0.124 (8)0.44 (2)
H32A0.54511.24430.83860.149*0.44 (2)
H32B0.54471.22960.73950.149*0.44 (2)
C330.381 (2)1.226 (2)0.748 (2)0.109 (7)0.44 (2)
H33A0.35961.27900.69370.131*0.44 (2)
H33B0.35581.27150.79190.131*0.44 (2)
C340.320 (2)1.107 (3)0.727 (2)0.117 (8)0.44 (2)
H34A0.27551.09100.76790.140*0.44 (2)
H34B0.25831.10990.66580.140*0.44 (2)
C31A0.517 (2)1.066 (2)0.7535 (19)0.126 (8)0.56 (2)
H31C0.55651.02860.71420.151*0.56 (2)
H31D0.56881.04440.81530.151*0.56 (2)
C32A0.5146 (19)1.201 (2)0.7438 (14)0.108 (5)0.56 (2)
H32C0.55141.24290.80230.130*0.56 (2)
H32D0.56131.22750.70620.130*0.56 (2)
C33A0.391 (2)1.2340 (18)0.7041 (13)0.106 (5)0.56 (2)
H33C0.37771.28250.64890.127*0.56 (2)
H33D0.36521.28750.74460.127*0.56 (2)
C34A0.3219 (15)1.1202 (19)0.6846 (14)0.107 (8)0.56 (2)
H34C0.29241.10360.62010.129*0.56 (2)
H34D0.24921.12860.70240.129*0.56 (2)
C350.4589 (4)0.7480 (8)0.9015 (4)0.0894 (15)
H35A0.37890.74460.91010.107*
H35B0.49680.83230.92080.107*
C360.5420 (7)0.6446 (7)0.9521 (4)0.125 (3)
H36A0.62840.67480.97580.150*
H36B0.51850.61741.00240.150*
C370.5297 (6)0.5400 (6)0.8917 (5)0.124 (3)
H37A0.47420.47410.90010.148*
H37B0.61100.50100.90140.148*
C380.4762 (6)0.5961 (6)0.7999 (4)0.103 (2)
H38A0.53780.59400.77070.124*
H38B0.40300.54710.76320.124*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Y10.0359 (2)0.0568 (3)0.0430 (2)0.0018 (3)0.01434 (16)0.0109 (3)
Cl10.0493 (7)0.0694 (8)0.0492 (7)0.0097 (6)0.0239 (6)0.0046 (6)
O10.062 (2)0.089 (3)0.077 (3)0.0109 (19)0.033 (2)0.016 (2)
O20.055 (2)0.055 (2)0.090 (3)0.0012 (19)0.009 (2)0.0030 (19)
O30.076 (2)0.069 (2)0.075 (2)0.010 (3)0.0217 (17)0.010 (3)
Li10.055 (5)0.072 (5)0.067 (6)0.000 (5)0.021 (4)0.001 (4)
C10.041 (3)0.070 (4)0.074 (4)0.011 (3)0.016 (3)0.028 (3)
C20.045 (3)0.096 (5)0.043 (3)0.003 (3)0.014 (2)0.014 (3)
C30.050 (4)0.081 (5)0.053 (4)0.010 (4)0.007 (3)0.015 (3)
C40.047 (3)0.057 (4)0.090 (5)0.007 (3)0.018 (3)0.000 (3)
C50.041 (3)0.073 (5)0.080 (5)0.008 (3)0.019 (3)0.030 (4)
C60.048 (3)0.095 (4)0.056 (3)0.002 (5)0.026 (2)0.025 (4)
C70.047 (3)0.094 (5)0.060 (4)0.008 (3)0.027 (3)0.003 (3)
C80.054 (3)0.056 (3)0.069 (4)0.007 (3)0.025 (3)0.005 (3)
C90.037 (3)0.032 (3)0.040 (3)0.001 (2)0.016 (2)0.002 (2)
C100.044 (3)0.039 (3)0.036 (3)0.003 (2)0.016 (2)0.001 (2)
C110.057 (3)0.036 (3)0.049 (3)0.009 (2)0.016 (2)0.006 (2)
C120.059 (3)0.051 (3)0.046 (3)0.012 (2)0.015 (2)0.013 (2)
C130.045 (3)0.054 (3)0.037 (3)0.002 (2)0.007 (2)0.002 (2)
C140.041 (3)0.035 (3)0.036 (3)0.002 (2)0.013 (2)0.002 (2)
C150.050 (3)0.037 (3)0.047 (3)0.008 (2)0.019 (2)0.000 (2)
C160.063 (3)0.045 (3)0.051 (3)0.006 (2)0.030 (2)0.002 (2)
C170.083 (4)0.070 (4)0.050 (3)0.002 (3)0.036 (3)0.001 (3)
C180.081 (4)0.076 (4)0.051 (3)0.008 (3)0.025 (3)0.022 (3)
C190.079 (3)0.055 (3)0.067 (3)0.010 (4)0.025 (3)0.011 (4)
C200.058 (3)0.050 (3)0.050 (3)0.005 (2)0.014 (2)0.003 (2)
C210.032 (3)0.048 (3)0.040 (3)0.002 (2)0.013 (2)0.004 (2)
C220.040 (3)0.040 (3)0.044 (3)0.005 (2)0.015 (2)0.011 (2)
C230.053 (3)0.045 (3)0.056 (3)0.002 (2)0.020 (3)0.005 (3)
C240.053 (3)0.047 (3)0.079 (4)0.001 (3)0.013 (3)0.012 (3)
C250.051 (3)0.059 (4)0.066 (3)0.002 (3)0.026 (3)0.022 (3)
C260.051 (3)0.055 (3)0.047 (3)0.004 (3)0.019 (2)0.009 (2)
C270.045 (6)0.192 (15)0.076 (6)0.021 (6)0.023 (5)0.021 (7)
C280.053 (6)0.168 (11)0.071 (7)0.027 (6)0.013 (5)0.009 (7)
C290.097 (7)0.114 (10)0.077 (6)0.039 (8)0.031 (5)0.035 (7)
C300.097 (9)0.247 (18)0.094 (9)0.094 (11)0.045 (7)0.051 (10)
C27A0.136 (19)0.100 (13)0.097 (15)0.039 (14)0.038 (14)0.025 (12)
C28A0.17 (2)0.110 (12)0.068 (11)0.012 (15)0.018 (14)0.018 (10)
C29A0.107 (16)0.106 (10)0.059 (11)0.013 (13)0.010 (11)0.021 (10)
C30A0.22 (3)0.082 (14)0.090 (17)0.020 (19)0.071 (16)0.018 (12)
C310.062 (9)0.061 (7)0.063 (11)0.017 (7)0.020 (8)0.001 (8)
C320.113 (9)0.066 (8)0.124 (15)0.015 (9)0.040 (11)0.004 (10)
C330.095 (8)0.056 (9)0.184 (17)0.008 (8)0.060 (11)0.032 (12)
C340.090 (11)0.076 (13)0.20 (2)0.005 (10)0.078 (13)0.011 (15)
C31A0.077 (10)0.094 (8)0.176 (19)0.006 (8)0.009 (13)0.034 (13)
C32A0.110 (7)0.108 (9)0.123 (12)0.029 (8)0.061 (8)0.030 (10)
C33A0.113 (8)0.066 (7)0.113 (11)0.017 (7)0.010 (9)0.018 (10)
C34A0.093 (9)0.058 (7)0.123 (13)0.010 (6)0.020 (10)0.023 (9)
C350.085 (4)0.097 (4)0.096 (4)0.005 (5)0.045 (3)0.007 (5)
C360.154 (7)0.099 (5)0.091 (5)0.044 (5)0.005 (5)0.018 (4)
C370.120 (6)0.078 (5)0.135 (6)0.010 (4)0.001 (5)0.018 (5)
C380.107 (5)0.093 (5)0.097 (5)0.017 (4)0.021 (4)0.002 (4)
Geometric parameters (Å, º) top
Y1—C92.463 (4)C22—C231.379 (6)
Y1—C72.537 (6)C22—H22A0.9400
Y1—C42.530 (5)C23—C241.358 (6)
Y1—C62.546 (4)C23—H23A0.9400
Y1—C32.551 (5)C24—C251.389 (6)
Y1—C82.565 (5)C24—H24A0.9400
Y1—C52.573 (6)C25—C261.385 (6)
Y1—C22.593 (5)C25—H25A0.9400
Y1—C12.616 (5)C26—H26A0.9400
Y1—Cl12.6688 (13)C27—C281.490 (13)
Cl1—Li12.357 (8)C27—H27A0.9800
O1—C271.366 (11)C27—H27B0.9800
O1—C30A1.35 (2)C28—C291.500 (11)
O1—C301.438 (13)C28—H28A0.9800
O1—C27A1.52 (2)C28—H28B0.9800
O1—Li11.915 (9)C29—C301.441 (12)
O2—C341.34 (3)C29—H29A0.9800
O2—C31A1.38 (3)C29—H29B0.9800
O2—C311.42 (2)C30—H30A0.9800
O2—C34A1.478 (17)C30—H30B0.9800
O2—Li11.921 (9)C27A—C28A1.493 (18)
O3—C381.422 (7)C27A—H27C0.9800
O3—C351.433 (5)C27A—H27D0.9800
O3—Li11.930 (9)C28A—C29A1.510 (17)
C1—C21.402 (7)C28A—H28C0.9800
C1—C81.408 (7)C28A—H28D0.9800
C1—H1A0.9400C29A—C30A1.439 (18)
C2—C31.392 (7)C29A—H29C0.9800
C2—H2A0.9400C29A—H29D0.9800
C3—C41.407 (8)C30A—H30C0.9800
C3—H3A0.9400C30A—H30D0.9800
C4—C51.401 (8)C31—C321.431 (13)
C4—H4A0.9400C31—H31A0.9800
C5—C61.354 (8)C31—H31B0.9800
C5—H5A0.9400C32—C331.364 (13)
C6—C71.427 (8)C32—H32A0.9800
C6—H6A0.9400C32—H32B0.9800
C7—C81.387 (7)C33—C341.399 (15)
C7—H7A0.9400C33—H33A0.9800
C8—H8A0.9400C33—H33B0.9800
C9—C101.416 (5)C34—H34A0.9800
C9—C141.414 (6)C34—H34B0.9800
C10—C111.390 (5)C31A—C32A1.414 (13)
C10—C151.490 (5)C31A—H31C0.9800
C11—C121.376 (6)C31A—H31D0.9800
C11—H11A0.9400C32A—C33A1.378 (12)
C12—C131.371 (5)C32A—H32C0.9800
C12—H12A0.9400C32A—H32D0.9800
C13—C141.378 (6)C33A—C34A1.399 (12)
C13—H13A0.9400C33A—H33C0.9800
C14—C211.497 (5)C33A—H33D0.9800
C15—C161.383 (5)C34A—H34C0.9800
C15—C201.383 (5)C34A—H34D0.9800
C16—C171.383 (6)C35—C361.475 (8)
C16—H16A0.9400C35—H35A0.9800
C17—C181.368 (6)C35—H35B0.9800
C17—H17A0.9400C36—C371.430 (8)
C18—C191.353 (6)C36—H36A0.9800
C18—H18A0.9400C36—H36B0.9800
C19—C201.383 (5)C37—C381.494 (7)
C19—H19A0.9400C37—H37A0.9800
C20—H20A0.9400C37—H37B0.9800
C21—C221.384 (6)C38—H38A0.9800
C21—C261.389 (6)C38—H38B0.9800
C9—Y1—C7111.40 (17)C18—C17—H17A120.2
C9—Y1—C4103.82 (16)C19—C18—C17119.9 (5)
C7—Y1—C483.3 (2)C19—C18—H18A120.0
C9—Y1—C693.66 (15)C17—C18—H18A120.0
C7—Y1—C632.62 (18)C18—C19—C20120.4 (5)
C4—Y1—C660.0 (2)C18—C19—H19A119.8
C9—Y1—C3128.95 (17)C20—C19—H19A119.8
C7—Y1—C391.63 (19)C19—C20—C15121.5 (5)
C4—Y1—C332.14 (18)C19—C20—H20A119.3
C6—Y1—C382.01 (19)C15—C20—H20A119.3
C9—Y1—C8138.51 (16)C22—C21—C26118.6 (5)
C7—Y1—C831.53 (17)C22—C21—C14119.8 (5)
C4—Y1—C891.33 (16)C26—C21—C14121.6 (5)
C6—Y1—C860.8 (2)C23—C22—C21121.0 (5)
C3—Y1—C882.38 (19)C23—C22—H22A119.5
C9—Y1—C590.84 (16)C21—C22—H22A119.5
C7—Y1—C560.76 (18)C22—C23—C24120.2 (5)
C4—Y1—C531.86 (19)C22—C23—H23A119.9
C6—Y1—C530.66 (18)C24—C23—H23A119.9
C3—Y1—C560.9 (2)C25—C24—C23120.3 (5)
C8—Y1—C582.04 (19)C25—C24—H24A119.9
C9—Y1—C2158.93 (17)C23—C24—H24A119.9
C7—Y1—C282.30 (18)C24—C25—C26119.6 (5)
C4—Y1—C260.6 (2)C24—C25—H25A120.2
C6—Y1—C290.12 (16)C26—C25—H25A120.2
C3—Y1—C231.39 (16)C25—C26—C21120.4 (5)
C8—Y1—C260.24 (18)C25—C26—H26A119.8
C5—Y1—C281.93 (19)C21—C26—H26A119.8
C9—Y1—C1169.56 (18)O1—C27—C28106.1 (7)
C7—Y1—C160.2 (2)O1—C27—H27A110.5
C4—Y1—C182.08 (17)C28—C27—H27A110.5
C6—Y1—C181.75 (18)O1—C27—H27B110.5
C3—Y1—C159.9 (2)C28—C27—H27B110.5
C8—Y1—C131.51 (16)H27A—C27—H27B108.7
C5—Y1—C189.91 (16)C27—C28—C29105.6 (10)
C2—Y1—C131.21 (16)C27—C28—H28A110.6
C9—Y1—Cl195.47 (10)C29—C28—H28A110.6
C7—Y1—Cl1127.63 (16)C27—C28—H28B110.6
C4—Y1—Cl1133.82 (17)C29—C28—H28B110.6
C6—Y1—Cl1160.11 (19)H28A—C28—H28B108.8
C3—Y1—Cl1105.50 (15)C30—C29—C28103.3 (8)
C8—Y1—Cl1101.33 (13)C30—C29—H29A111.1
C5—Y1—Cl1165.68 (17)C28—C29—H29A111.1
C2—Y1—Cl187.68 (14)C30—C29—H29B111.1
C1—Y1—Cl186.21 (12)C28—C29—H29B111.1
Li1—Cl1—Y1135.8 (2)H29A—C29—H29B109.1
C27—O1—C30A85.1 (13)C29—C30—O1110.0 (8)
C27—O1—C30106.9 (7)C29—C30—H30A109.7
C30A—O1—C3040.9 (13)O1—C30—H30A109.7
C27—O1—C27A36.4 (10)C29—C30—H30B109.6
C30A—O1—C27A103.0 (13)O1—C30—H30B109.6
C30—O1—C27A100.5 (9)H30A—C30—H30B108.2
C27—O1—Li1125.6 (5)C28A—C27A—O198.1 (16)
C30A—O1—Li1135.9 (10)C28A—C27A—H27C112.1
C30—O1—Li1127.5 (6)O1—C27A—H27C112.2
C27A—O1—Li1120.5 (9)C28A—C27A—H27D112.2
C34—O2—C31A108.0 (14)O1—C27A—H27D112.1
C34—O2—C31103.0 (14)H27C—C27A—H27D109.8
C31A—O2—C3125.9 (18)C27A—C28A—C29A98.9 (15)
C34—O2—C34A28.2 (17)C27A—C28A—H28C111.9
C31A—O2—C34A100.0 (12)C29A—C28A—H28C111.9
C31—O2—C34A107.8 (12)C27A—C28A—H28D112.0
C34—O2—Li1124.6 (11)C29A—C28A—H28D112.0
C31A—O2—Li1127.2 (10)H28C—C28A—H28D109.7
C31—O2—Li1128.0 (9)C30A—C29A—C28A97.1 (17)
C34A—O2—Li1123.8 (8)C30A—C29A—H29C112.4
C38—O3—C35109.3 (5)C28A—C29A—H29C112.3
C38—O3—Li1123.3 (4)C30A—C29A—H29D112.3
C35—O3—Li1126.1 (5)C28A—C29A—H29D112.4
O1—Li1—O2109.8 (4)H29C—C29A—H29D109.9
O1—Li1—O3107.4 (4)O1—C30A—C29A113.9 (16)
O2—Li1—O3112.7 (4)O1—C30A—H30C108.7
O1—Li1—Cl1106.9 (3)C29A—C30A—H30C108.8
O2—Li1—Cl1103.8 (4)O1—C30A—H30D108.8
O3—Li1—Cl1116.0 (4)C29A—C30A—H30D108.8
C2—C1—C8134.3 (5)H30C—C30A—H30D107.7
C2—C1—Y173.5 (3)O2—C31—C32106.4 (12)
C8—C1—Y172.2 (3)O2—C31—H31A110.4
C2—C1—H1A112.9C32—C31—H31A110.4
C8—C1—H1A112.9O2—C31—H31B110.4
Y1—C1—H1A139.3C32—C31—H31B110.4
C1—C2—C3135.0 (6)H31A—C31—H31B108.6
C1—C2—Y175.3 (3)C33—C32—C31105.3 (13)
C3—C2—Y172.6 (3)C33—C32—H32A110.7
C1—C2—H2A112.5C31—C32—H32A110.7
C3—C2—H2A112.5C33—C32—H32B110.7
Y1—C2—H2A136.2C31—C32—H32B110.7
C2—C3—C4135.0 (6)H32A—C32—H32B108.8
C2—C3—Y176.0 (3)C32—C33—C34106.9 (14)
C4—C3—Y173.1 (3)C32—C33—H33A110.3
C2—C3—H3A112.5C34—C33—H33A110.3
C4—C3—H3A112.5C32—C33—H33B110.3
Y1—C3—H3A134.2C34—C33—H33B110.3
C5—C4—C3135.2 (6)H33A—C33—H33B108.6
C5—C4—Y175.8 (3)O2—C34—C33111.0 (15)
C3—C4—Y174.8 (3)O2—C34—H34A109.4
C5—C4—H4A112.4C33—C34—H34A109.4
C3—C4—H4A112.4O2—C34—H34B109.4
Y1—C4—H4A131.9C33—C34—H34B109.4
C6—C5—C4134.1 (6)H34A—C34—H34B108.0
C6—C5—Y173.6 (3)O2—C31A—C32A113.4 (13)
C4—C5—Y172.4 (3)O2—C31A—H31C108.9
C6—C5—H5A112.9C32A—C31A—H31C108.9
C4—C5—H5A112.9O2—C31A—H31D108.9
Y1—C5—H5A138.7C32A—C31A—H31D108.9
C5—C6—C7136.7 (5)H31C—C31A—H31D107.7
C5—C6—Y175.8 (3)C33A—C32A—C31A106.0 (12)
C7—C6—Y173.4 (3)C33A—C32A—H32C110.5
C5—C6—H6A111.7C31A—C32A—H32C110.5
C7—C6—H6A111.7C33A—C32A—H32D110.5
Y1—C6—H6A136.1C31A—C32A—H32D110.5
C8—C7—C6133.7 (5)H32C—C32A—H32D108.7
C8—C7—Y175.3 (3)C32A—C33A—C34A107.7 (12)
C6—C7—Y174.0 (3)C32A—C33A—H33C110.2
C8—C7—H7A113.1C34A—C33A—H33C110.2
C6—C7—H7A113.1C32A—C33A—H33D110.2
Y1—C7—H7A132.3C34A—C33A—H33D110.2
C7—C8—C1135.5 (5)H33C—C33A—H33D108.5
C7—C8—Y173.1 (3)C33A—C34A—O2109.5 (10)
C1—C8—Y176.2 (3)C33A—C34A—H34C109.8
C7—C8—H8A112.2O2—C34A—H34C109.8
C1—C8—H8A112.2C33A—C34A—H34D109.8
Y1—C8—H8A134.2O2—C34A—H34D109.8
C10—C9—C14114.5 (4)H34C—C34A—H34D108.2
C10—C9—Y1122.2 (3)O3—C35—C36105.2 (6)
C14—C9—Y1120.9 (3)O3—C35—H35A110.7
C11—C10—C9122.7 (4)C36—C35—H35A110.7
C11—C10—C15118.8 (4)O3—C35—H35B110.7
C9—C10—C15118.5 (3)C36—C35—H35B110.7
C12—C11—C10119.9 (4)H35A—C35—H35B108.8
C12—C11—H11A120.1C37—C36—C35107.3 (5)
C10—C11—H11A120.1C37—C36—H36A110.2
C13—C12—C11119.5 (4)C35—C36—H36A110.2
C13—C12—H12A120.2C37—C36—H36B110.2
C11—C12—H12A120.2C35—C36—H36B110.2
C14—C13—C12120.9 (4)H36A—C36—H36B108.5
C14—C13—H13A119.6C36—C37—C38105.8 (5)
C12—C13—H13A119.6C36—C37—H37A110.6
C13—C14—C9122.5 (4)C38—C37—H37A110.6
C13—C14—C21119.9 (5)C36—C37—H37B110.6
C9—C14—C21117.6 (4)C38—C37—H37B110.6
C16—C15—C20116.6 (4)H37A—C37—H37B108.7
C16—C15—C10121.5 (4)O3—C38—C37107.1 (5)
C20—C15—C10121.8 (4)O3—C38—H38A110.3
C17—C16—C15122.0 (4)C37—C38—H38A110.3
C17—C16—H16A119.0O3—C38—H38B110.3
C15—C16—H16A119.0C37—C38—H38B110.3
C16—C17—C18119.6 (5)H38A—C38—H38B108.6
C16—C17—H17A120.2
 

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