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The mol­ecular structures of two isotypic titanium(III) complexes bearing an tri­methyl­aluminium or -gallium motif are reported. In both compounds, two methyl groups coordinate to the metal atoms, viz. Ti and Al(Ga), and in a μ2 manner.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989017004856/wm5378sup1.cif
Contains datablocks global, 1, 2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989017004856/wm53781sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989017004856/wm53782sup3.hkl
Contains datablock 2

CCDC references: 1540662; 1540661

Key indicators

  • Single-crystal X-ray study
  • T = 153 K
  • Mean [sigma](C-C) = 0.003 Å
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.031
  • wR factor = 0.068
  • Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Datablock: 1


Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low . 0.968 Note PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 139 Report
Alert level G PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 6 Note PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ti1 -- C26 .. 7.5 s.u. PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C26 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C27 Check PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 3 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 53 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 9 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Datablock: 2
Alert level B PLAT350_ALERT_3_B Short C-H (X0.96,N1.08A) C27 - H27A .. 0.73 Ang. PLAT390_ALERT_3_B Deviating Methyl C26 X-C-H Bond Angle ...... 131 Degree PLAT390_ALERT_3_B Deviating Methyl C26 X-C-H Bond Angle ...... 100 Degree
Alert level C PLAT350_ALERT_3_C Short C-H (X0.96,N1.08A) C27 - H27B .. 0.84 Ang. PLAT391_ALERT_3_C Deviating Methyl C26 H-C-H Bond Angle ...... 101 Degree PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 31 Report PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 5 Note
Alert level G PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 6 Note PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ga1 -- C27 .. 11.4 s.u. PLAT343_ALERT_2_G Unusual sp3 Angle Range in Main Residue for C26 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C27 Check PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 4 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 125 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 18 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

For both compounds, data collection: IPDS (Stoe, 1999); cell refinement: IPDS (Stoe, 1999); data reduction: X-RED (Stoe, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg & Putz, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

(1) [µ-1(η5)-(Adamantan-1-yl-2κC1)cycylopentadienyl]di-µ2-methyl-methyl-2κC-[1(η5)-pentamethylcyclopentadienyl]-aluminiumtitanium(III) top
Crystal data top
[AlTi(CH3)3(C10H15)(C15H18)]F(000) = 980
Mr = 453.49Dx = 1.244 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 12.1618 (5) ÅCell parameters from 7286 reflections
b = 19.8355 (8) Åθ = 2.4–26.0°
c = 10.0403 (6) ŵ = 0.40 mm1
β = 91.417 (6)°T = 153 K
V = 2421.3 (2) Å3Block, yellow
Z = 40.55 × 0.18 × 0.11 mm
Data collection top
Stoe IPDS
diffractometer
Rint = 0.068
Radiation source: sealed tubeθmax = 26.0°, θmin = 2.3°
ω scansh = 1414
24801 measured reflectionsk = 2424
4572 independent reflectionsl = 1212
3201 reflections with I > 2σ(I)
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.031H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.068 w = 1/[σ2(Fo2) + (0.035P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.87(Δ/σ)max = 0.002
4572 reflectionsΔρmax = 0.38 e Å3
295 parametersΔρmin = 0.22 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ti10.26484 (3)0.59327 (2)0.23454 (3)0.01418 (9)
Al10.24338 (5)0.45093 (3)0.21686 (5)0.01685 (13)
C10.26433 (17)0.62640 (9)0.00582 (17)0.0194 (4)
C20.35839 (16)0.65709 (9)0.06987 (16)0.0174 (4)
C30.31849 (17)0.70394 (9)0.16359 (17)0.0190 (4)
C40.20285 (17)0.70296 (9)0.15852 (17)0.0208 (4)
C50.16835 (17)0.65619 (10)0.05950 (18)0.0225 (4)
C60.2660 (2)0.57896 (10)0.11059 (18)0.0307 (5)
H6A0.33880.55810.11550.046*
H6B0.24980.60400.19290.046*
H6C0.21040.54380.09930.046*
C70.47622 (18)0.64859 (10)0.03299 (19)0.0267 (5)
H7A0.52290.64820.11400.040*
H7B0.49800.68610.02430.040*
H7C0.48490.60590.01480.040*
C80.3886 (2)0.75391 (10)0.2411 (2)0.0310 (5)
H8A0.39390.79590.19030.047*
H8B0.46240.73510.25630.047*
H8C0.35510.76310.32690.047*
C90.1279 (2)0.75006 (11)0.2308 (2)0.0346 (5)
H9A0.06320.72520.26020.052*
H9B0.10450.78660.17090.052*
H9C0.16720.76900.30850.052*
C100.05177 (19)0.64766 (12)0.0111 (2)0.0343 (5)
H10A0.02880.68770.03970.051*
H10B0.00400.64200.08750.051*
H10C0.04620.60780.04630.051*
C110.26346 (16)0.52506 (9)0.43500 (15)0.0159 (4)
C120.18257 (18)0.57674 (9)0.44326 (17)0.0201 (4)
H120.10540.56980.44660.024*
C130.2357 (2)0.63998 (9)0.44565 (17)0.0261 (5)
H130.20070.68260.45130.031*
C140.34920 (19)0.62892 (10)0.43818 (18)0.0267 (5)
H140.40460.66270.43780.032*
C150.36642 (17)0.55903 (10)0.43137 (17)0.0208 (4)
H150.43610.53770.42530.025*
C160.24577 (16)0.45016 (9)0.41903 (16)0.0157 (4)
C170.34159 (16)0.40901 (10)0.48341 (16)0.0194 (4)
H170.41240.42290.44300.023*
C180.32207 (19)0.33371 (10)0.45734 (19)0.0265 (5)
H18A0.31840.32530.36020.032*
H18B0.38410.30730.49590.032*
C190.2146 (2)0.31122 (10)0.5197 (2)0.0297 (5)
H190.20220.26220.50140.036*
C200.11873 (19)0.35226 (10)0.4600 (2)0.0277 (5)
H20A0.11230.34390.36290.033*
H20B0.04910.33810.50080.033*
C210.13831 (17)0.42731 (9)0.48584 (17)0.0205 (4)
H210.07500.45370.44740.025*
C220.34877 (18)0.42069 (10)0.63524 (17)0.0253 (5)
H22A0.41120.39480.67430.030*
H22B0.36150.46910.65390.030*
C230.2225 (2)0.32297 (11)0.6709 (2)0.0338 (5)
H23A0.15360.30820.71260.041*
H23B0.28400.29630.71010.041*
C240.14558 (18)0.43886 (11)0.63770 (18)0.0267 (5)
H24A0.15680.48740.65660.032*
H24B0.07600.42470.67840.032*
C250.24165 (19)0.39807 (11)0.69803 (18)0.0286 (5)
H250.24640.40590.79640.034*
C260.11305 (18)0.51058 (10)0.1682 (2)0.0223 (4)
H26A0.091 (2)0.5577 (12)0.195 (2)0.033*
H26B0.100 (2)0.5063 (11)0.073 (2)0.033*
H26C0.060 (2)0.4816 (12)0.212 (2)0.033*
C270.38455 (18)0.49812 (10)0.1606 (2)0.0218 (4)
H27A0.4231 (19)0.5418 (12)0.172 (2)0.033*
H27B0.3890 (19)0.4872 (11)0.066 (2)0.033*
H27C0.433 (2)0.4675 (12)0.206 (2)0.033*
C280.2331 (2)0.36873 (10)0.10736 (18)0.0268 (5)
H28A0.17240.34070.13800.040*
H28B0.30220.34350.11570.040*
H28C0.21960.38110.01390.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.0176 (2)0.01180 (14)0.01316 (15)0.00042 (14)0.00005 (11)0.00074 (12)
Al10.0228 (4)0.0132 (2)0.0145 (2)0.0004 (2)0.0004 (2)0.0011 (2)
C10.0285 (13)0.0163 (9)0.0133 (8)0.0009 (8)0.0002 (7)0.0028 (7)
C20.0200 (12)0.0147 (9)0.0177 (9)0.0001 (7)0.0013 (7)0.0045 (7)
C30.0279 (13)0.0111 (8)0.0180 (8)0.0006 (8)0.0004 (7)0.0022 (7)
C40.0272 (13)0.0150 (9)0.0203 (9)0.0032 (8)0.0042 (8)0.0048 (7)
C50.0214 (13)0.0234 (10)0.0226 (9)0.0009 (8)0.0024 (8)0.0099 (8)
C60.0501 (16)0.0239 (11)0.0180 (9)0.0048 (9)0.0025 (9)0.0018 (7)
C70.0246 (13)0.0269 (10)0.0289 (10)0.0031 (9)0.0052 (8)0.0084 (8)
C80.0463 (16)0.0196 (10)0.0271 (11)0.0093 (10)0.0032 (9)0.0005 (8)
C90.0413 (16)0.0280 (12)0.0352 (12)0.0151 (10)0.0105 (10)0.0058 (9)
C100.0266 (14)0.0356 (12)0.0401 (12)0.0044 (10)0.0100 (9)0.0184 (10)
C110.0201 (12)0.0187 (9)0.0089 (8)0.0006 (8)0.0007 (7)0.0004 (7)
C120.0237 (12)0.0222 (10)0.0145 (8)0.0032 (8)0.0041 (7)0.0005 (7)
C130.0468 (16)0.0156 (10)0.0158 (9)0.0031 (9)0.0015 (8)0.0042 (7)
C140.0397 (16)0.0217 (10)0.0183 (9)0.0113 (9)0.0076 (8)0.0006 (7)
C150.0232 (13)0.0231 (10)0.0158 (9)0.0044 (8)0.0061 (8)0.0027 (7)
C160.0159 (11)0.0142 (8)0.0170 (8)0.0014 (7)0.0010 (7)0.0001 (7)
C170.0192 (11)0.0207 (9)0.0182 (8)0.0003 (8)0.0007 (7)0.0037 (7)
C180.0325 (14)0.0193 (10)0.0276 (10)0.0056 (9)0.0014 (9)0.0034 (8)
C190.0385 (15)0.0186 (10)0.0321 (11)0.0045 (9)0.0011 (9)0.0077 (8)
C200.0263 (14)0.0265 (11)0.0303 (11)0.0111 (9)0.0004 (8)0.0062 (8)
C210.0174 (12)0.0229 (10)0.0211 (9)0.0014 (8)0.0010 (7)0.0048 (7)
C220.0258 (13)0.0292 (11)0.0205 (9)0.0000 (9)0.0070 (8)0.0052 (7)
C230.0365 (15)0.0327 (12)0.0321 (11)0.0028 (10)0.0006 (10)0.0170 (9)
C240.0252 (13)0.0344 (12)0.0210 (10)0.0021 (9)0.0081 (8)0.0028 (8)
C250.0344 (14)0.0350 (11)0.0166 (9)0.0024 (10)0.0006 (8)0.0078 (8)
C260.0227 (13)0.0239 (11)0.0202 (10)0.0013 (8)0.0014 (8)0.0035 (8)
C270.0259 (13)0.0185 (9)0.0213 (10)0.0031 (8)0.0051 (8)0.0015 (7)
C280.0371 (14)0.0214 (10)0.0220 (10)0.0022 (9)0.0001 (8)0.0044 (8)
Geometric parameters (Å, º) top
Ti1—C132.3481 (18)C11—C121.425 (3)
Ti1—C122.3673 (18)C11—C161.509 (2)
Ti1—C142.3726 (18)C12—C131.411 (3)
Ti1—C12.3884 (17)C12—H120.9500
Ti1—C22.3923 (17)C13—C141.401 (3)
Ti1—C152.4025 (18)C13—H130.9500
Ti1—C32.4032 (18)C14—C151.404 (3)
Ti1—C42.4199 (18)C14—H140.9500
Ti1—C112.4255 (16)C15—H150.9500
Ti1—C52.4334 (18)C16—C171.551 (3)
Ti1—C272.507 (2)C16—C211.551 (3)
Ti1—C262.546 (2)C17—C181.534 (3)
Ti1—Al12.8406 (6)C17—C221.542 (2)
Ti1—H26A2.26 (2)C17—H171.0000
Al1—C281.9687 (19)C18—C191.530 (3)
Al1—C262.028 (2)C18—H18A0.9900
Al1—C162.0294 (17)C18—H18B0.9900
Al1—C272.047 (2)C19—C201.532 (3)
C1—C51.426 (3)C19—C231.537 (3)
C1—C21.434 (3)C19—H191.0000
C1—C61.501 (3)C20—C211.529 (3)
C2—C31.417 (3)C20—H20A0.9900
C2—C71.499 (3)C20—H20B0.9900
C3—C41.406 (3)C21—C241.542 (3)
C3—C81.511 (3)C21—H211.0000
C4—C51.416 (3)C22—C251.529 (3)
C4—C91.504 (3)C22—H22A0.9900
C5—C101.497 (3)C22—H22B0.9900
C6—H6A0.9800C23—C251.531 (3)
C6—H6B0.9800C23—H23A0.9900
C6—H6C0.9800C23—H23B0.9900
C7—H7A0.9800C24—C251.533 (3)
C7—H7B0.9800C24—H24A0.9900
C7—H7C0.9800C24—H24B0.9900
C8—H8A0.9800C25—H251.0000
C8—H8B0.9800C26—H26A1.01 (2)
C8—H8C0.9800C26—H26B0.97 (2)
C9—H9A0.9800C26—H26C0.98 (2)
C9—H9B0.9800C27—H27A0.99 (2)
C9—H9C0.9800C27—H27B0.98 (2)
C10—H10A0.9800C27—H27C0.95 (2)
C10—H10B0.9800C28—H28A0.9800
C10—H10C0.9800C28—H28B0.9800
C11—C151.423 (3)C28—H28C0.9800
C13—Ti1—C1234.82 (7)H7A—C7—H7B109.5
C13—Ti1—C1434.53 (8)C2—C7—H7C109.5
C12—Ti1—C1457.43 (7)H7A—C7—H7C109.5
C13—Ti1—C1139.68 (7)H7B—C7—H7C109.5
C12—Ti1—C1153.91 (7)C3—C8—H8A109.5
C14—Ti1—C1137.51 (7)C3—C8—H8B109.5
C13—Ti1—C2120.00 (7)H8A—C8—H8B109.5
C12—Ti1—C2154.65 (6)C3—C8—H8C109.5
C14—Ti1—C2103.59 (7)H8A—C8—H8C109.5
C1—Ti1—C234.91 (7)H8B—C8—H8C109.5
C13—Ti1—C1556.98 (7)C4—C9—H9A109.5
C12—Ti1—C1556.82 (7)C4—C9—H9B109.5
C14—Ti1—C1534.19 (6)H9A—C9—H9B109.5
C1—Ti1—C15149.06 (7)C4—C9—H9C109.5
C2—Ti1—C15118.32 (7)H9A—C9—H9C109.5
C13—Ti1—C387.44 (6)H9B—C9—H9C109.5
C12—Ti1—C3120.84 (6)C5—C10—H10A109.5
C14—Ti1—C382.44 (6)C5—C10—H10B109.5
C1—Ti1—C357.18 (6)H10A—C10—H10B109.5
C2—Ti1—C334.37 (6)C5—C10—H10C109.5
C15—Ti1—C3111.36 (6)H10A—C10—H10C109.5
C13—Ti1—C482.94 (6)H10B—C10—H10C109.5
C12—Ti1—C4105.57 (6)C15—C11—C12105.67 (17)
C14—Ti1—C497.39 (7)C15—C11—C16125.91 (17)
C1—Ti1—C457.04 (6)C12—C11—C16128.15 (18)
C2—Ti1—C457.05 (6)C15—C11—Ti171.98 (10)
C15—Ti1—C4131.56 (7)C12—C11—Ti170.48 (10)
C3—Ti1—C433.90 (7)C16—C11—Ti1117.70 (10)
C13—Ti1—C1157.78 (6)C13—C12—C11108.90 (19)
C12—Ti1—C1134.56 (6)C13—C12—Ti171.85 (10)
C14—Ti1—C1157.51 (6)C11—C12—Ti174.96 (10)
C1—Ti1—C11162.06 (6)C13—C12—H12125.6
C2—Ti1—C11151.86 (7)C11—C12—H12125.6
C15—Ti1—C1134.28 (6)Ti1—C12—H12119.4
C3—Ti1—C11139.73 (6)C14—C13—C12108.14 (18)
C4—Ti1—C11139.00 (6)C14—C13—Ti173.69 (11)
C13—Ti1—C5111.64 (7)C12—C13—Ti173.33 (10)
C12—Ti1—C5120.23 (7)C14—C13—H13125.9
C14—Ti1—C5131.30 (7)C12—C13—H13125.9
C1—Ti1—C534.39 (7)Ti1—C13—H13118.9
C2—Ti1—C557.22 (7)C13—C14—C15107.78 (18)
C15—Ti1—C5165.47 (7)C13—C14—Ti171.78 (11)
C3—Ti1—C556.43 (7)C15—C14—Ti174.07 (11)
C4—Ti1—C533.92 (7)C13—C14—H14126.1
C11—Ti1—C5150.72 (7)C15—C14—H14126.1
C13—Ti1—C27131.75 (7)Ti1—C14—H14119.9
C12—Ti1—C27114.77 (6)C14—C15—C11109.50 (19)
C14—Ti1—C27103.74 (8)C14—C15—Ti171.74 (11)
C1—Ti1—C2784.85 (7)C11—C15—Ti173.74 (10)
C2—Ti1—C2784.51 (6)C14—C15—H15125.2
C15—Ti1—C2774.94 (7)C11—C15—H15125.2
C3—Ti1—C27115.85 (7)Ti1—C15—H15120.9
C4—Ti1—C27139.65 (6)C11—C16—C17111.73 (15)
C11—Ti1—C2780.89 (6)C11—C16—C21111.17 (15)
C5—Ti1—C27116.46 (7)C17—C16—C21107.36 (14)
C13—Ti1—C26111.45 (7)C11—C16—Al195.59 (10)
C12—Ti1—C2679.78 (7)C17—C16—Al1114.39 (12)
C14—Ti1—C26135.46 (7)C21—C16—Al1116.31 (12)
C1—Ti1—C2686.63 (7)C18—C17—C22108.65 (15)
C2—Ti1—C26120.95 (6)C18—C17—C16109.26 (15)
C15—Ti1—C26112.82 (6)C22—C17—C16110.88 (15)
C3—Ti1—C26135.35 (7)C18—C17—H17109.3
C4—Ti1—C26106.17 (7)C22—C17—H17109.3
C11—Ti1—C2680.66 (6)C16—C17—H17109.3
C5—Ti1—C2678.93 (7)C19—C18—C17110.13 (16)
C27—Ti1—C2681.97 (7)C19—C18—H18A109.6
C13—Ti1—Al1115.65 (5)C17—C18—H18A109.6
C12—Ti1—Al182.96 (5)C19—C18—H18B109.6
C14—Ti1—Al1112.78 (5)C17—C18—H18B109.6
C1—Ti1—Al1102.43 (5)H18A—C18—H18B108.1
C2—Ti1—Al1121.82 (5)C18—C19—C20109.55 (16)
C15—Ti1—Al179.34 (5)C18—C19—C23109.08 (18)
C3—Ti1—Al1156.15 (5)C20—C19—C23109.54 (18)
C4—Ti1—Al1147.83 (5)C18—C19—H19109.6
C11—Ti1—Al159.66 (4)C20—C19—H19109.6
C5—Ti1—Al1115.01 (5)C23—C19—H19109.6
C27—Ti1—Al144.47 (5)C21—C20—C19109.71 (17)
C26—Ti1—Al143.81 (5)C21—C20—H20A109.7
C13—Ti1—H26A97.0 (6)C19—C20—H20A109.7
C12—Ti1—H26A72.5 (5)C21—C20—H20B109.7
C14—Ti1—H26A129.0 (5)C19—C20—H20B109.7
C1—Ti1—H26A86.3 (5)H20A—C20—H20B108.2
C2—Ti1—H26A120.2 (5)C20—C21—C24108.50 (15)
C15—Ti1—H26A121.2 (6)C20—C21—C16109.91 (15)
C3—Ti1—H26A119.5 (6)C24—C21—C16110.84 (16)
C4—Ti1—H26A86.6 (6)C20—C21—H21109.2
C11—Ti1—H26A87.0 (6)C24—C21—H21109.2
C5—Ti1—H26A66.3 (6)C16—C21—H21109.2
C27—Ti1—H26A105.1 (6)C25—C22—C17109.61 (16)
C26—Ti1—H26A23.3 (6)C25—C22—H22A109.7
Al1—Ti1—H26A66.1 (6)C17—C22—H22A109.7
C28—Al1—C26108.08 (9)C25—C22—H22B109.7
C28—Al1—C16123.47 (8)C17—C22—H22B109.7
C26—Al1—C16103.71 (8)H22A—C22—H22B108.2
C28—Al1—C27105.47 (9)C25—C23—C19109.20 (15)
C26—Al1—C27108.83 (9)C25—C23—H23A109.8
C16—Al1—C27106.73 (8)C19—C23—H23A109.8
C28—Al1—Ti1149.60 (6)C25—C23—H23B109.8
C26—Al1—Ti160.34 (6)C19—C23—H23B109.8
C16—Al1—Ti186.90 (5)H23A—C23—H23B108.3
C27—Al1—Ti159.09 (6)C25—C24—C21109.67 (16)
C5—C1—C2107.81 (16)C25—C24—H24A109.7
C5—C1—C6125.52 (18)C21—C24—H24A109.7
C2—C1—C6126.12 (19)C25—C24—H24B109.7
C5—C1—Ti174.54 (10)C21—C24—H24B109.7
C2—C1—Ti172.70 (10)H24A—C24—H24B108.2
C6—C1—Ti1125.20 (12)C22—C25—C23109.86 (18)
C3—C2—C1107.09 (17)C22—C25—C24109.33 (16)
C3—C2—C7125.68 (18)C23—C25—C24109.38 (18)
C1—C2—C7126.77 (17)C22—C25—H25109.4
C3—C2—Ti173.24 (10)C23—C25—H25109.4
C1—C2—Ti172.40 (10)C24—C25—H25109.4
C7—C2—Ti1125.83 (12)Al1—C26—Ti175.85 (7)
C4—C3—C2109.00 (16)Al1—C26—H26A133.6 (13)
C4—C3—C8125.40 (18)Ti1—C26—H26A62.1 (14)
C2—C3—C8125.0 (2)Al1—C26—H26B107.4 (14)
C4—C3—Ti173.70 (10)Ti1—C26—H26B114.7 (14)
C2—C3—Ti172.40 (10)H26A—C26—H26B107.4 (18)
C8—C3—Ti1126.91 (12)Al1—C26—H26C94.0 (14)
C3—C4—C5108.26 (16)Ti1—C26—H26C138.2 (13)
C3—C4—C9126.24 (18)H26A—C26—H26C104.1 (18)
C5—C4—C9125.0 (2)H26B—C26—H26C107.1 (19)
C3—C4—Ti172.40 (10)Al1—C27—Ti176.44 (7)
C5—C4—Ti173.56 (11)Al1—C27—H27A140.1 (13)
C9—C4—Ti1126.44 (13)Ti1—C27—H27A65.5 (14)
C4—C5—C1107.81 (18)Al1—C27—H27B103.6 (14)
C4—C5—C10124.33 (19)Ti1—C27—H27B120.1 (13)
C1—C5—C10127.44 (18)H27A—C27—H27B105.4 (18)
C4—C5—Ti172.52 (10)Al1—C27—H27C94.9 (14)
C1—C5—Ti171.08 (10)Ti1—C27—H27C133.8 (13)
C10—C5—Ti1127.77 (13)H27A—C27—H27C102.7 (19)
C1—C6—H6A109.5H27B—C27—H27C106.2 (19)
C1—C6—H6B109.5Al1—C28—H28A109.5
H6A—C6—H6B109.5Al1—C28—H28B109.5
C1—C6—H6C109.5H28A—C28—H28B109.5
H6A—C6—H6C109.5Al1—C28—H28C109.5
H6B—C6—H6C109.5H28A—C28—H28C109.5
C2—C7—H7A109.5H28B—C28—H28C109.5
C2—C7—H7B109.5
C5—C1—C2—C31.29 (19)C12—C13—C14—Ti165.77 (12)
C6—C1—C2—C3173.12 (17)C13—C14—C15—C110.2 (2)
Ti1—C1—C2—C365.54 (12)Ti1—C14—C15—C1164.56 (12)
C5—C1—C2—C7171.20 (17)C13—C14—C15—Ti164.34 (13)
C6—C1—C2—C70.6 (3)C12—C11—C15—C140.43 (19)
Ti1—C1—C2—C7121.97 (18)C16—C11—C15—C14174.87 (15)
C5—C1—C2—Ti166.83 (12)Ti1—C11—C15—C1463.28 (13)
C6—C1—C2—Ti1121.34 (18)C12—C11—C15—Ti162.86 (11)
C1—C2—C3—C40.15 (19)C16—C11—C15—Ti1111.59 (15)
C7—C2—C3—C4172.44 (16)C15—C11—C16—C1735.8 (2)
Ti1—C2—C3—C465.13 (12)C12—C11—C16—C17150.96 (16)
C1—C2—C3—C8171.86 (16)Ti1—C11—C16—C17122.91 (13)
C7—C2—C3—C80.7 (3)C15—C11—C16—C21155.76 (16)
Ti1—C2—C3—C8123.17 (18)C12—C11—C16—C2131.0 (2)
C1—C2—C3—Ti164.97 (12)Ti1—C11—C16—C21117.17 (14)
C7—C2—C3—Ti1122.43 (17)C15—C11—C16—Al183.21 (17)
C2—C3—C4—C51.1 (2)C12—C11—C16—Al189.99 (17)
C8—C3—C4—C5170.61 (17)Ti1—C11—C16—Al13.86 (14)
Ti1—C3—C4—C565.34 (13)C11—C16—C17—C18176.93 (14)
C2—C3—C4—C9173.03 (17)C21—C16—C17—C1860.94 (18)
C8—C3—C4—C91.4 (3)Al1—C16—C17—C1869.73 (17)
Ti1—C3—C4—C9122.69 (18)C11—C16—C17—C2263.35 (19)
C2—C3—C4—Ti164.29 (12)C21—C16—C17—C2258.78 (19)
C8—C3—C4—Ti1124.05 (18)Al1—C16—C17—C22170.55 (13)
C3—C4—C5—C11.8 (2)C22—C17—C18—C1960.1 (2)
C9—C4—C5—C1173.95 (17)C16—C17—C18—C1960.95 (19)
Ti1—C4—C5—C162.73 (12)C17—C18—C19—C2059.2 (2)
C3—C4—C5—C10171.19 (17)C17—C18—C19—C2360.7 (2)
C9—C4—C5—C100.9 (3)C18—C19—C20—C2158.9 (2)
Ti1—C4—C5—C10124.23 (18)C23—C19—C20—C2160.7 (2)
C3—C4—C5—Ti164.57 (12)C19—C20—C21—C2460.5 (2)
C9—C4—C5—Ti1123.32 (18)C19—C20—C21—C1660.8 (2)
C2—C1—C5—C41.9 (2)C11—C16—C21—C20176.23 (15)
C6—C1—C5—C4173.83 (17)C17—C16—C21—C2061.29 (19)
Ti1—C1—C5—C463.66 (12)Al1—C16—C21—C2068.30 (18)
C2—C1—C5—C10170.82 (17)C11—C16—C21—C2463.84 (19)
C6—C1—C5—C101.1 (3)C17—C16—C21—C2458.64 (19)
Ti1—C1—C5—C10123.58 (19)Al1—C16—C21—C24171.78 (13)
C2—C1—C5—Ti165.60 (12)C18—C17—C22—C2559.5 (2)
C6—C1—C5—Ti1122.50 (18)C16—C17—C22—C2560.6 (2)
C15—C11—C12—C130.48 (18)C18—C19—C23—C2560.0 (2)
C16—C11—C12—C13174.75 (15)C20—C19—C23—C2559.9 (2)
Ti1—C11—C12—C1364.34 (12)C20—C21—C24—C2560.5 (2)
C15—C11—C12—Ti163.87 (11)C16—C21—C24—C2560.3 (2)
C16—C11—C12—Ti1110.41 (16)C17—C22—C25—C2360.2 (2)
C11—C12—C13—C140.4 (2)C17—C22—C25—C2459.9 (2)
Ti1—C12—C13—C1466.01 (13)C19—C23—C25—C2260.2 (2)
C11—C12—C13—Ti166.37 (12)C19—C23—C25—C2459.8 (2)
C12—C13—C14—C150.1 (2)C21—C24—C25—C2259.8 (2)
Ti1—C13—C14—C1565.86 (13)C21—C24—C25—C2360.5 (2)
(2) [µ-1(η5)-(Adamantan-1-yl-2κC1)cycylopentadienyl]di-µ2-methyl-methyl-2κC-[1(η5)-pentamethylcyclopentadienyl]-galliumtitanium(III) top
Crystal data top
[GaTi(CH3)3(C10H15)(C15H18)]F(000) = 1052
Mr = 496.23Dx = 1.358 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 12.1445 (8) ÅCell parameters from 8000 reflections
b = 19.9196 (7) Åθ = 2.6–28.4°
c = 10.0350 (4) ŵ = 1.45 mm1
β = 91.400 (7)°T = 153 K
V = 2426.9 (2) Å3Block, green
Z = 40.50 × 0.30 × 0.29 mm
Data collection top
Stoe IPDS
diffractometer
4830 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.042
ω–scansθmax = 28.3°, θmin = 2.7°
Absorption correction: numerical
(X-RED; Stoe, 1999)
h = 1616
Tmin = 0.571, Tmax = 0.717k = 2626
28356 measured reflectionsl = 1313
5895 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.026H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.065 w = 1/[σ2(Fo2) + (0.045P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.94(Δ/σ)max = 0.001
5895 reflectionsΔρmax = 0.57 e Å3
295 parametersΔρmin = 0.32 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ti10.26510 (2)0.59328 (2)0.23594 (3)0.01499 (6)
Ga10.24185 (2)0.44945 (2)0.21612 (2)0.01868 (5)
C10.26371 (12)0.62639 (7)0.00683 (16)0.0200 (3)
C20.35740 (11)0.65699 (7)0.07047 (15)0.0187 (3)
C30.31964 (12)0.70397 (7)0.16453 (16)0.0201 (3)
C40.20233 (12)0.70289 (7)0.16042 (16)0.0218 (3)
C50.16791 (12)0.65626 (8)0.06199 (16)0.0220 (3)
C60.26467 (16)0.57887 (8)0.10972 (18)0.0306 (4)
H6A0.33880.56030.11870.046*
H6B0.24340.60310.19140.046*
H6C0.21240.54230.09500.046*
C70.47592 (12)0.64853 (8)0.03272 (18)0.0263 (3)
H7A0.52260.64630.11370.039*
H7B0.49840.68680.02150.039*
H7C0.48390.60700.01850.039*
C80.38924 (15)0.75375 (8)0.24158 (19)0.0305 (4)
H8A0.39620.79510.18940.046*
H8B0.46250.73460.25930.046*
H8C0.35440.76400.32620.046*
C90.12758 (15)0.75012 (9)0.2327 (2)0.0341 (4)
H9A0.06450.72510.26620.051*
H9B0.10140.78520.17130.051*
H9C0.16820.77070.30770.051*
C100.05046 (13)0.64805 (9)0.0134 (2)0.0336 (4)
H10A0.02580.68940.03120.050*
H10B0.00350.63900.08940.050*
H10C0.04560.61050.04950.050*
C110.26365 (12)0.52545 (7)0.43654 (15)0.0169 (3)
C120.18259 (13)0.57730 (8)0.44522 (16)0.0220 (3)
H120.10530.57050.44910.026*
C130.23655 (15)0.64068 (8)0.44711 (17)0.0276 (3)
H130.20180.68330.45280.033*
C140.35007 (15)0.62917 (8)0.43912 (17)0.0275 (3)
H140.40590.66260.43820.033*
C150.36680 (12)0.55911 (7)0.43266 (16)0.0211 (3)
H150.43640.53770.42660.025*
C160.24577 (11)0.45104 (7)0.41968 (15)0.0160 (3)
C170.34130 (11)0.40929 (7)0.48259 (16)0.0199 (3)
H170.41230.42340.44270.024*
C180.32215 (14)0.33399 (8)0.45491 (19)0.0268 (3)
H18A0.31880.32600.35750.032*
H18B0.38420.30760.49340.032*
C190.21393 (15)0.31129 (8)0.51680 (19)0.0307 (4)
H190.20130.26260.49750.037*
C200.11816 (13)0.35279 (8)0.45715 (19)0.0279 (3)
H20A0.04820.33850.49710.033*
H20B0.11220.34510.35980.033*
C210.13800 (12)0.42791 (8)0.48504 (16)0.0211 (3)
H210.07480.45450.44700.025*
C220.34832 (13)0.41990 (8)0.63446 (17)0.0256 (3)
H22A0.41070.39380.67290.031*
H22B0.36150.46800.65430.031*
C230.22157 (16)0.32224 (9)0.6678 (2)0.0360 (4)
H23A0.28310.29540.70650.043*
H23B0.15250.30730.70890.043*
C240.14504 (14)0.43846 (9)0.63692 (18)0.0283 (3)
H24A0.15650.48670.65690.034*
H24B0.07510.42430.67710.034*
C250.24086 (14)0.39729 (9)0.69729 (18)0.0300 (4)
H250.24550.40460.79590.036*
C260.10953 (13)0.50957 (8)0.16647 (18)0.0233 (3)
H26A0.0920 (18)0.5522 (11)0.194 (2)0.035*
H26B0.0986 (18)0.5057 (11)0.077 (3)0.035*
H26C0.0531 (19)0.4848 (11)0.206 (2)0.035*
C270.38617 (12)0.49823 (8)0.15818 (17)0.0185 (3)
H27A0.4057 (18)0.5323 (11)0.169 (2)0.028*
H27B0.3895 (16)0.4900 (10)0.076 (2)0.028*
H27C0.4357 (17)0.4692 (10)0.206 (2)0.028*
C280.23418 (15)0.36701 (8)0.10482 (19)0.0298 (4)
H28A0.17620.33740.13740.045*
H28B0.30510.34360.11010.045*
H28C0.21740.37930.01200.045*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.01601 (11)0.01426 (11)0.01467 (14)0.00026 (8)0.00024 (9)0.00099 (9)
Ga10.02268 (8)0.01700 (8)0.01628 (9)0.00069 (6)0.00110 (6)0.00145 (6)
C10.0237 (7)0.0198 (7)0.0162 (8)0.0006 (5)0.0012 (6)0.0024 (5)
C20.0195 (6)0.0185 (6)0.0181 (8)0.0002 (5)0.0019 (5)0.0040 (5)
C30.0240 (7)0.0166 (6)0.0196 (8)0.0012 (5)0.0001 (6)0.0022 (5)
C40.0236 (7)0.0189 (7)0.0230 (8)0.0044 (5)0.0040 (6)0.0051 (6)
C50.0198 (7)0.0234 (7)0.0228 (9)0.0001 (5)0.0017 (6)0.0079 (6)
C60.0467 (10)0.0263 (8)0.0186 (9)0.0027 (7)0.0031 (7)0.0022 (6)
C70.0210 (7)0.0296 (8)0.0285 (9)0.0032 (6)0.0057 (6)0.0071 (6)
C80.0410 (9)0.0209 (7)0.0293 (10)0.0085 (7)0.0037 (7)0.0007 (6)
C90.0379 (9)0.0302 (8)0.0347 (11)0.0139 (7)0.0106 (8)0.0035 (7)
C100.0214 (7)0.0389 (9)0.0400 (11)0.0047 (6)0.0089 (7)0.0157 (8)
C110.0198 (6)0.0186 (6)0.0124 (7)0.0002 (5)0.0010 (5)0.0001 (5)
C120.0253 (7)0.0241 (7)0.0168 (8)0.0039 (6)0.0035 (6)0.0015 (6)
C130.0475 (10)0.0183 (7)0.0170 (8)0.0036 (6)0.0006 (7)0.0036 (6)
C140.0392 (9)0.0219 (7)0.0210 (9)0.0097 (6)0.0083 (7)0.0007 (6)
C150.0225 (7)0.0226 (7)0.0180 (8)0.0048 (5)0.0057 (6)0.0017 (5)
C160.0150 (6)0.0165 (6)0.0167 (7)0.0006 (5)0.0007 (5)0.0012 (5)
C170.0173 (6)0.0213 (7)0.0210 (8)0.0012 (5)0.0020 (5)0.0041 (6)
C180.0313 (8)0.0198 (7)0.0291 (10)0.0052 (6)0.0024 (7)0.0051 (6)
C190.0353 (8)0.0215 (7)0.0351 (10)0.0060 (6)0.0029 (7)0.0089 (7)
C200.0255 (7)0.0250 (8)0.0330 (10)0.0094 (6)0.0007 (6)0.0059 (7)
C210.0161 (6)0.0243 (7)0.0230 (9)0.0027 (5)0.0006 (6)0.0031 (6)
C220.0243 (7)0.0304 (8)0.0217 (9)0.0011 (6)0.0056 (6)0.0044 (6)
C230.0385 (9)0.0350 (9)0.0345 (11)0.0036 (7)0.0007 (8)0.0180 (8)
C240.0265 (8)0.0362 (9)0.0226 (9)0.0013 (6)0.0078 (6)0.0037 (7)
C250.0336 (8)0.0389 (9)0.0176 (9)0.0036 (7)0.0009 (7)0.0086 (7)
C260.0210 (7)0.0271 (8)0.0216 (9)0.0014 (6)0.0019 (6)0.0035 (6)
C270.0180 (6)0.0173 (7)0.0205 (8)0.0001 (5)0.0062 (6)0.0016 (6)
C280.0369 (9)0.0261 (8)0.0264 (10)0.0022 (6)0.0004 (7)0.0091 (7)
Geometric parameters (Å, º) top
Ti1—C132.3533 (17)C11—C121.431 (2)
Ti1—C122.3704 (16)C11—C161.5069 (19)
Ti1—C142.3728 (16)C12—C131.422 (2)
Ti1—C22.3906 (15)C12—H120.9500
Ti1—C12.3916 (16)C13—C141.402 (3)
Ti1—C152.4013 (15)C13—H130.9500
Ti1—C32.4160 (14)C14—C151.412 (2)
Ti1—C112.4248 (15)C14—H140.9500
Ti1—C42.4279 (14)C15—H150.9500
Ti1—C52.4318 (15)C16—C211.5483 (19)
Ti1—C272.5322 (16)C16—C171.5493 (19)
Ti1—C262.6023 (17)C17—C221.539 (2)
Ti1—Ga12.8852 (3)C17—C181.542 (2)
Ti1—H27A2.22 (2)C17—H171.0000
Ga1—C281.9869 (16)C18—C191.535 (2)
Ga1—C162.0423 (15)C18—H18A0.9900
Ga1—C262.0556 (15)C18—H18B0.9900
Ga1—C272.0985 (15)C19—C231.531 (3)
C1—C21.428 (2)C19—C201.536 (2)
C1—C51.430 (2)C19—H191.0000
C1—C61.505 (2)C20—C211.540 (2)
C2—C31.414 (2)C20—H20A0.9900
C2—C71.507 (2)C20—H20B0.9900
C3—C41.424 (2)C21—C241.539 (2)
C3—C81.504 (2)C21—H211.0000
C4—C51.412 (2)C22—C251.531 (2)
C4—C91.506 (2)C22—H22A0.9900
C5—C101.505 (2)C22—H22B0.9900
C6—H6A0.9800C23—C251.541 (3)
C6—H6B0.9800C23—H23A0.9900
C6—H6C0.9800C23—H23B0.9900
C7—H7A0.9800C24—C251.536 (2)
C7—H7B0.9800C24—H24A0.9900
C7—H7C0.9800C24—H24B0.9900
C8—H8A0.9800C25—H251.0000
C8—H8B0.9800C26—H26A0.92 (2)
C8—H8C0.9800C26—H26B0.90 (2)
C9—H9A0.9800C26—H26C0.94 (2)
C9—H9B0.9800C27—H27A0.73 (2)
C9—H9C0.9800C27—H27B0.84 (2)
C10—H10A0.9800C27—H27C0.96 (2)
C10—H10B0.9800C28—H28A0.9800
C10—H10C0.9800C28—H28B0.9800
C11—C151.422 (2)C28—H28C0.9800
C13—Ti1—C1235.05 (6)H7A—C7—H7B109.5
C13—Ti1—C1434.51 (6)C2—C7—H7C109.5
C12—Ti1—C1457.56 (6)H7A—C7—H7C109.5
C13—Ti1—C2119.63 (6)H7B—C7—H7C109.5
C12—Ti1—C2154.45 (5)C3—C8—H8A109.5
C14—Ti1—C2103.62 (6)C3—C8—H8B109.5
C13—Ti1—C1139.23 (5)H8A—C8—H8B109.5
C12—Ti1—C1153.58 (5)C3—C8—H8C109.5
C14—Ti1—C1137.36 (5)H8A—C8—H8C109.5
C2—Ti1—C134.74 (5)H8B—C8—H8C109.5
C13—Ti1—C1557.16 (6)C4—C9—H9A109.5
C12—Ti1—C1556.89 (5)C4—C9—H9B109.5
C14—Ti1—C1534.40 (5)H9A—C9—H9B109.5
C2—Ti1—C15118.75 (5)C4—C9—H9C109.5
C1—Ti1—C15149.30 (5)H9A—C9—H9C109.5
C13—Ti1—C387.04 (6)H9B—C9—H9C109.5
C12—Ti1—C3120.68 (5)C5—C10—H10A109.5
C14—Ti1—C382.14 (5)C5—C10—H10B109.5
C2—Ti1—C334.20 (5)H10A—C10—H10B109.5
C1—Ti1—C357.23 (5)C5—C10—H10C109.5
C15—Ti1—C3111.30 (5)H10A—C10—H10C109.5
C13—Ti1—C1158.12 (5)H10B—C10—H10C109.5
C12—Ti1—C1134.70 (5)C15—C11—C12105.61 (13)
C14—Ti1—C1157.75 (5)C15—C11—C16125.82 (13)
C2—Ti1—C11152.31 (5)C12—C11—C16128.26 (13)
C1—Ti1—C11162.12 (5)C15—C11—Ti171.96 (9)
C15—Ti1—C1134.28 (5)C12—C11—Ti170.57 (9)
C3—Ti1—C11139.68 (5)C16—C11—Ti1117.31 (10)
C13—Ti1—C482.43 (6)C13—C12—C11108.91 (14)
C12—Ti1—C4105.13 (5)C13—C12—Ti171.82 (9)
C14—Ti1—C497.12 (6)C11—C12—Ti174.73 (9)
C2—Ti1—C456.96 (5)C13—C12—H12125.5
C1—Ti1—C457.12 (5)C11—C12—H12125.5
C15—Ti1—C4131.51 (5)Ti1—C12—H12119.7
C3—Ti1—C434.20 (5)C14—C13—C12107.91 (14)
C11—Ti1—C4138.74 (5)C14—C13—Ti173.51 (10)
C13—Ti1—C5111.09 (6)C12—C13—Ti173.13 (9)
C12—Ti1—C5119.80 (5)C14—C13—H13126.0
C14—Ti1—C5130.89 (6)C12—C13—H13126.0
C2—Ti1—C556.98 (5)Ti1—C13—H13119.2
C1—Ti1—C534.49 (5)C13—C14—C15107.89 (14)
C15—Ti1—C5165.29 (5)C13—C14—Ti171.99 (9)
C3—Ti1—C556.50 (5)C15—C14—Ti173.91 (9)
C11—Ti1—C5150.48 (5)C13—C14—H14126.1
C4—Ti1—C533.78 (5)C15—C14—H14126.1
C13—Ti1—C27132.61 (6)Ti1—C14—H14119.9
C12—Ti1—C27115.71 (5)C14—C15—C11109.69 (14)
C14—Ti1—C27104.27 (6)C14—C15—Ti171.69 (9)
C2—Ti1—C2784.10 (5)C11—C15—Ti173.77 (8)
C1—Ti1—C2784.29 (5)C14—C15—H15125.2
C15—Ti1—C2775.55 (6)C11—C15—H15125.2
C3—Ti1—C27115.18 (5)Ti1—C15—H15121.0
C11—Ti1—C2781.67 (5)C11—C16—C21111.47 (12)
C4—Ti1—C27139.16 (5)C11—C16—C17112.20 (11)
C5—Ti1—C27116.09 (6)C21—C16—C17107.46 (12)
C13—Ti1—C26112.11 (6)C11—C16—Ga197.31 (9)
C12—Ti1—C2680.29 (6)C21—C16—Ga1114.82 (10)
C14—Ti1—C26136.13 (6)C17—C16—Ga1113.46 (10)
C2—Ti1—C26120.25 (5)C22—C17—C18108.45 (13)
C1—Ti1—C2686.05 (5)C22—C17—C16110.65 (12)
C15—Ti1—C26113.21 (5)C18—C17—C16109.91 (12)
C3—Ti1—C26135.06 (5)C22—C17—H17109.3
C11—Ti1—C2681.10 (5)C18—C17—H17109.3
C4—Ti1—C26105.80 (5)C16—C17—H17109.3
C5—Ti1—C2678.57 (5)C19—C18—C17109.91 (14)
C27—Ti1—C2682.04 (5)C19—C18—H18A109.7
C13—Ti1—Ga1116.37 (4)C17—C18—H18A109.7
C12—Ti1—Ga183.39 (4)C19—C18—H18B109.7
C14—Ti1—Ga1113.47 (4)C17—C18—H18B109.7
C2—Ti1—Ga1121.73 (4)H18A—C18—H18B108.2
C1—Ti1—Ga1102.07 (4)C23—C19—C18109.06 (15)
C15—Ti1—Ga179.79 (4)C23—C19—C20109.62 (16)
C3—Ti1—Ga1155.90 (4)C18—C19—C20109.35 (13)
C11—Ti1—Ga160.08 (3)C23—C19—H19109.6
C4—Ti1—Ga1147.35 (4)C18—C19—H19109.6
C5—Ti1—Ga1114.70 (4)C20—C19—H19109.6
C27—Ti1—Ga145.00 (3)C19—C20—C21109.78 (13)
C26—Ti1—Ga143.62 (3)C19—C20—H20A109.7
C13—Ti1—H27A128.8 (6)C21—C20—H20A109.7
C12—Ti1—H27A122.9 (6)C19—C20—H20B109.7
C14—Ti1—H27A96.0 (6)C21—C20—H20B109.7
C2—Ti1—H27A72.6 (6)H20A—C20—H20B108.2
C1—Ti1—H27A81.1 (6)C24—C21—C20108.49 (13)
C15—Ti1—H27A73.2 (6)C24—C21—C16110.60 (12)
C3—Ti1—H27A101.0 (6)C20—C21—C16110.01 (13)
C11—Ti1—H27A88.2 (6)C24—C21—H21109.2
C4—Ti1—H27A129.5 (6)C20—C21—H21109.2
C5—Ti1—H27A115.4 (6)C16—C21—H21109.2
C27—Ti1—H27A15.8 (6)C25—C22—C17109.89 (13)
C26—Ti1—H27A97.3 (6)C25—C22—H22A109.7
Ga1—Ti1—H27A60.6 (6)C17—C22—H22A109.7
C28—Ga1—C16125.07 (7)C25—C22—H22B109.7
C28—Ga1—C26108.64 (7)C17—C22—H22B109.7
C16—Ga1—C26103.44 (6)H22A—C22—H22B108.2
C28—Ga1—C27104.77 (7)C19—C23—C25109.49 (14)
C16—Ga1—C27105.71 (6)C19—C23—H23A109.8
C26—Ga1—C27108.45 (6)C25—C23—H23A109.8
C28—Ga1—Ti1149.61 (6)C19—C23—H23B109.8
C16—Ga1—Ti185.17 (4)C25—C23—H23B109.8
C26—Ga1—Ti160.85 (5)H23A—C23—H23B108.2
C27—Ga1—Ti158.56 (4)C25—C24—C21109.93 (14)
C2—C1—C5107.23 (13)C25—C24—H24A109.7
C2—C1—C6126.51 (14)C21—C24—H24A109.7
C5—C1—C6125.75 (14)C25—C24—H24B109.7
C2—C1—Ti172.59 (9)C21—C24—H24B109.7
C5—C1—Ti174.30 (9)H24A—C24—H24B108.2
C6—C1—Ti1125.01 (10)C22—C25—C24109.01 (13)
C3—C2—C1108.26 (13)C22—C25—C23109.48 (15)
C3—C2—C7124.70 (14)C24—C25—C23109.39 (15)
C1—C2—C7126.55 (14)C22—C25—H25109.6
C3—C2—Ti173.88 (9)C24—C25—H25109.6
C1—C2—Ti172.67 (8)C23—C25—H25109.6
C7—C2—Ti1125.61 (10)Ga1—C26—Ti175.53 (5)
C2—C3—C4108.13 (13)Ga1—C26—H26A130.7 (14)
C2—C3—C8126.31 (14)Ti1—C26—H26A60.0 (14)
C4—C3—C8125.02 (15)Ga1—C26—H26B106.6 (14)
C2—C3—Ti171.92 (8)Ti1—C26—H26B114.1 (14)
C4—C3—Ti173.36 (8)H26A—C26—H26B110 (2)
C8—C3—Ti1127.13 (11)Ga1—C26—H26C99.6 (13)
C5—C4—C3108.00 (13)Ti1—C26—H26C139.3 (14)
C5—C4—C9125.20 (14)H26A—C26—H26C100.7 (19)
C3—C4—C9126.22 (15)H26B—C26—H26C106.1 (19)
C5—C4—Ti173.26 (8)Ga1—C27—Ti176.45 (5)
C3—C4—Ti172.44 (8)Ga1—C27—H27A131.8 (17)
C9—C4—Ti1126.85 (11)Ti1—C27—H27A56.5 (17)
C4—C5—C1108.35 (13)Ga1—C27—H27B103.9 (14)
C4—C5—C10124.06 (15)Ti1—C27—H27B119.3 (14)
C1—C5—C10127.09 (16)H27A—C27—H27B107 (2)
C4—C5—Ti172.96 (9)Ga1—C27—H27C95.7 (12)
C1—C5—Ti171.22 (8)Ti1—C27—H27C131.1 (13)
C10—C5—Ti1128.02 (11)H27A—C27—H27C107 (2)
C1—C6—H6A109.5H27B—C27—H27C109.4 (18)
C1—C6—H6B109.5Ga1—C28—H28A109.5
H6A—C6—H6B109.5Ga1—C28—H28B109.5
C1—C6—H6C109.5H28A—C28—H28B109.5
H6A—C6—H6C109.5Ga1—C28—H28C109.5
H6B—C6—H6C109.5H28A—C28—H28C109.5
C2—C7—H7A109.5H28B—C28—H28C109.5
C2—C7—H7B109.5
C5—C1—C2—C30.94 (16)C12—C13—C14—Ti165.56 (12)
C6—C1—C2—C3173.10 (15)C13—C14—C15—C110.01 (19)
Ti1—C1—C2—C365.84 (10)Ti1—C14—C15—C1164.46 (11)
C5—C1—C2—C7171.35 (14)C13—C14—C15—Ti164.45 (12)
C6—C1—C2—C70.8 (2)C12—C11—C15—C140.17 (18)
Ti1—C1—C2—C7121.87 (15)C16—C11—C15—C14174.25 (14)
C5—C1—C2—Ti166.78 (10)Ti1—C11—C15—C1463.15 (12)
C6—C1—C2—Ti1121.06 (15)C12—C11—C15—Ti162.98 (11)
C1—C2—C3—C40.13 (17)C16—C11—C15—Ti1111.10 (15)
C7—C2—C3—C4172.59 (14)C15—C11—C16—C21156.47 (15)
Ti1—C2—C3—C464.91 (10)C12—C11—C16—C2130.8 (2)
C1—C2—C3—C8171.72 (15)Ti1—C11—C16—C21116.80 (11)
C7—C2—C3—C80.7 (2)C15—C11—C16—C1735.9 (2)
Ti1—C2—C3—C8123.24 (16)C12—C11—C16—C17151.37 (15)
C1—C2—C3—Ti165.04 (10)Ti1—C11—C16—C17122.62 (11)
C7—C2—C3—Ti1122.49 (15)C15—C11—C16—Ga183.18 (15)
C2—C3—C4—C51.17 (17)C12—C11—C16—Ga189.56 (16)
C8—C3—C4—C5170.82 (15)Ti1—C11—C16—Ga13.55 (10)
Ti1—C3—C4—C565.14 (10)C11—C16—C17—C2263.70 (16)
C2—C3—C4—C9172.80 (15)C21—C16—C17—C2259.17 (15)
C8—C3—C4—C90.8 (3)Ga1—C16—C17—C22172.79 (9)
Ti1—C3—C4—C9123.23 (16)C11—C16—C17—C18176.55 (13)
C2—C3—C4—Ti163.97 (10)C21—C16—C17—C1860.58 (16)
C8—C3—C4—Ti1124.05 (16)Ga1—C16—C17—C1867.47 (14)
C3—C4—C5—C11.75 (17)C22—C17—C18—C1960.40 (16)
C9—C4—C5—C1173.49 (15)C16—C17—C18—C1960.68 (17)
Ti1—C4—C5—C162.84 (10)C17—C18—C19—C2360.83 (17)
C3—C4—C5—C10170.61 (14)C17—C18—C19—C2059.03 (19)
C9—C4—C5—C101.1 (2)C23—C19—C20—C2160.45 (18)
Ti1—C4—C5—C10124.79 (15)C18—C19—C20—C2159.06 (19)
C3—C4—C5—Ti164.60 (10)C19—C20—C21—C2460.25 (17)
C9—C4—C5—Ti1123.66 (16)C19—C20—C21—C1660.87 (18)
C2—C1—C5—C41.67 (17)C11—C16—C21—C2464.24 (16)
C6—C1—C5—C4173.90 (15)C17—C16—C21—C2459.08 (16)
Ti1—C1—C5—C463.97 (11)Ga1—C16—C21—C24173.66 (10)
C2—C1—C5—C10170.41 (15)C11—C16—C21—C20175.92 (12)
C6—C1—C5—C101.8 (3)C17—C16—C21—C2060.76 (16)
Ti1—C1—C5—C10123.96 (15)Ga1—C16—C21—C2066.50 (14)
C2—C1—C5—Ti165.64 (10)C18—C17—C22—C2559.99 (16)
C6—C1—C5—Ti1122.13 (15)C16—C17—C22—C2560.63 (16)
C15—C11—C12—C130.26 (18)C18—C19—C23—C2560.07 (18)
C16—C11—C12—C13174.15 (15)C20—C19—C23—C2559.62 (18)
Ti1—C11—C12—C1364.19 (12)C20—C21—C24—C2560.31 (16)
C15—C11—C12—Ti163.92 (11)C16—C21—C24—C2560.43 (17)
C16—C11—C12—Ti1109.97 (15)C17—C22—C25—C2459.51 (18)
C11—C12—C13—C140.26 (19)C17—C22—C25—C2360.12 (17)
Ti1—C12—C13—C1465.81 (12)C21—C24—C25—C2259.47 (18)
C11—C12—C13—Ti166.08 (11)C21—C24—C25—C2360.21 (18)
C12—C13—C14—C150.16 (19)C19—C23—C25—C2259.94 (18)
Ti1—C13—C14—C1565.72 (12)C19—C23—C25—C2459.45 (19)
 

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