Mol­ecular structures of a series of substituted bis­(η⁵-cyclo­penta­dien­yl)titanium dihalides Cp^R₂TiX₂ [X = F, Cl, Br and I; R = CHPh₂, CH(p-Tol)₂ and adamant­yl]

Metallocene dihalides and derivatives thereof are of great inter­est as precursors for catalysts in polymerization reactions, as anti­tumor agents and, due to their increased stability, as suitable starting materials in salt metathesis reactions and the generation of metallocene fragments. We report the synthesis and structural characterization of a series of eleven substituted bis­(η⁵-cyclo­penta­dien­yl)titan­ium dihalides, namely bis­[η⁵-1-(di­phenyl­meth­yl)cyclo­penta­dien­yl]di­fluorido­titan­ium(IV), [Ti(C₁₈H₁₅)₂F₂], bis­{η⁵-1-[bis­(4-methyl­phen­yl)meth­yl]cyclo­penta­dien­yl}di­fluorido­titanium(IV), [Ti(C₂₀H₁₉)₂F₂], and bis­{η⁵-1-[bis­(adamantan-2-yl)meth­yl]cyclo­penta­dien­yl}di­fluorido­titanium(IV), [Ti(C₁₅H₁₉)₂F₂], together with the bromide and iodide analogues, and the chloride analogues of the di­­phenyl­methyl and adamantyl complexes. These eleven complexes were prepared by the reaction of the corresponding bis­(η⁵:η¹-penta­fulvene)titanium complexes with different hydrogen halides (Cl, Br and I). The titanocene fluorides become available via chloride–fluoride exchange reactions.

Computing details

For all structures, data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013). Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) for dphcpf2, cpt2tif2, nl189, dphcpcl2, dpcptibr, nl185, nl186, nl239; SHELXS2012 (Sheldrick, 2008) for nl320mt; SHELXS2013 (Sheldrick, 2008) for nlko17, nl337_5. Program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015) for dphcpf2, cpt2tif2, nl189, dphcpcl2, dpcptibr, nl185, nl186, nlko17, nl239, nl337_5; SHELXL2012 (Sheldrick, 2015) for nl320mt. Molecular graphics: DIAMOND (Brandenburg & Putz, 2006) for dphcpf2.

Bis[η⁵-1-(diphenylmethyl)cyclopentadienyl]difluoridotitanium(IV) (dphcpf2)

Crystal data

[Ti(C18H15)2F2]	F(000) = 1144
Mr = 548.50	Dx = 1.372 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 17.3745 (3) Å	Cell parameters from 4855 reflections
b = 5.8645 (1) Å	θ = 3.3–28.3°
c = 27.4264 (5) Å	µ = 0.36 mm^−1
β = 108.123 (1)°	T = 153 K
V = 2655.92 (8) Å^3	Needle, yellow
Z = 4	0.39 × 0.14 × 0.03 mm

Data collection

Bruker APEXII CCD diffractometer	2639 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.075
φ and ω scans	θmax = 30.1°, θmin = 3.1°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −24→23
Tmin = 0.871, Tmax = 0.989	k = −6→8
28536 measured reflections	l = −38→38
3884 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.047	Hydrogen site location: difference Fourier map
wR(F^2) = 0.103	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.030P)^2 + 4.P] where P = (Fo^2 + 2Fc^2)/3
3884 reflections	(Δ/σ)max < 0.001
177 parameters	Δρmax = 0.39 e Å^−3
0 restraints	Δρmin = −0.57 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ti1	1.000000	0.35883 (9)	0.750000	0.01620 (12)
F1	1.04001 (6)	0.1452 (2)	0.80187 (4)	0.0234 (3)
C1	0.91407 (10)	0.4035 (3)	0.80558 (7)	0.0179 (4)
C2	0.94576 (11)	0.6168 (3)	0.79772 (7)	0.0200 (4)
H2	0.982708	0.706695	0.823323	0.024*
C3	0.91293 (11)	0.6744 (4)	0.74487 (7)	0.0230 (4)
H3	0.922466	0.811424	0.729195	0.028*
C4	0.86400 (11)	0.4924 (4)	0.72016 (8)	0.0243 (4)
H4	0.834871	0.483737	0.684608	0.029*
C5	0.86546 (10)	0.3239 (4)	0.75728 (7)	0.0209 (4)
H5	0.838319	0.181143	0.750794	0.025*
C6	0.92542 (10)	0.2738 (3)	0.85477 (7)	0.0173 (4)
H6	0.935975	0.111453	0.847689	0.021*
C7	0.99650 (10)	0.3501 (3)	0.90024 (7)	0.0187 (4)
C8	1.06163 (11)	0.2036 (4)	0.92015 (8)	0.0246 (4)
H8	1.063438	0.062272	0.903617	0.030*
C9	1.12410 (12)	0.2620 (4)	0.96401 (8)	0.0322 (5)
H9	1.168028	0.159665	0.977315	0.039*
C10	1.12298 (12)	0.4667 (4)	0.98839 (8)	0.0316 (5)
H10	1.165643	0.505476	1.018505	0.038*
C11	1.05896 (12)	0.6154 (4)	0.96851 (8)	0.0288 (5)
H11	1.058031	0.757883	0.984816	0.035*
C12	0.99607 (11)	0.5573 (4)	0.92483 (7)	0.0240 (4)
H12	0.952291	0.660216	0.911623	0.029*
C13	0.84720 (10)	0.2752 (3)	0.86944 (7)	0.0174 (4)
C14	0.83305 (11)	0.0980 (3)	0.89923 (7)	0.0218 (4)
H14	0.871334	−0.022359	0.909376	0.026*
C15	0.76406 (11)	0.0939 (4)	0.91435 (7)	0.0245 (4)
H15	0.755039	−0.029393	0.934377	0.029*
C16	0.70830 (11)	0.2694 (4)	0.90031 (7)	0.0236 (4)
H16	0.661050	0.267048	0.910754	0.028*
C17	0.72151 (11)	0.4480 (4)	0.87104 (7)	0.0227 (4)
H17	0.683471	0.569167	0.861471	0.027*
C18	0.79077 (11)	0.4504 (4)	0.85555 (7)	0.0212 (4)
H18	0.799430	0.573171	0.835281	0.025*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.0167 (2)	0.0150 (3)	0.0174 (2)	0.000	0.00607 (18)	0.000
F1	0.0264 (6)	0.0229 (6)	0.0238 (6)	0.0082 (5)	0.0121 (5)	0.0049 (5)
C1	0.0157 (8)	0.0162 (11)	0.0239 (9)	0.0034 (7)	0.0093 (7)	0.0003 (7)
C2	0.0209 (8)	0.0175 (11)	0.0236 (9)	0.0028 (7)	0.0097 (7)	0.0007 (8)
C3	0.0249 (9)	0.0187 (11)	0.0284 (10)	0.0077 (8)	0.0126 (8)	0.0075 (8)
C4	0.0190 (9)	0.0315 (13)	0.0207 (10)	0.0055 (8)	0.0039 (8)	0.0053 (8)
C5	0.0161 (8)	0.0237 (11)	0.0231 (9)	−0.0009 (7)	0.0062 (7)	0.0003 (8)
C6	0.0163 (8)	0.0153 (10)	0.0215 (9)	0.0020 (7)	0.0076 (7)	0.0013 (7)
C7	0.0164 (8)	0.0229 (10)	0.0189 (9)	−0.0014 (7)	0.0087 (7)	0.0025 (8)
C8	0.0211 (9)	0.0272 (12)	0.0259 (10)	0.0040 (8)	0.0081 (8)	0.0034 (8)
C9	0.0201 (9)	0.0451 (15)	0.0285 (11)	0.0038 (9)	0.0033 (8)	0.0079 (10)
C10	0.0214 (10)	0.0497 (15)	0.0218 (10)	−0.0108 (10)	0.0041 (8)	−0.0007 (10)
C11	0.0321 (11)	0.0304 (13)	0.0262 (10)	−0.0103 (9)	0.0121 (9)	−0.0058 (9)
C12	0.0227 (9)	0.0257 (12)	0.0244 (10)	0.0008 (8)	0.0086 (8)	−0.0010 (8)
C13	0.0161 (8)	0.0190 (10)	0.0171 (9)	−0.0007 (7)	0.0054 (7)	−0.0015 (7)
C14	0.0201 (9)	0.0198 (12)	0.0256 (10)	0.0031 (7)	0.0073 (8)	0.0033 (8)
C15	0.0233 (9)	0.0271 (13)	0.0243 (10)	−0.0030 (8)	0.0095 (8)	0.0044 (8)
C16	0.0159 (8)	0.0327 (12)	0.0234 (10)	−0.0017 (8)	0.0081 (8)	−0.0024 (9)
C17	0.0171 (8)	0.0258 (11)	0.0249 (10)	0.0061 (8)	0.0061 (7)	0.0008 (8)
C18	0.0203 (9)	0.0193 (11)	0.0245 (10)	0.0024 (7)	0.0077 (8)	0.0035 (8)

Geometric parameters (Å, º)

Ti1—F1	1.8604 (11)	C6—H6	1.0000
Ti1—F1^i	1.8604 (11)	C7—C8	1.390 (3)
Ti1—C3^i	2.3666 (19)	C7—C12	1.391 (3)
Ti1—C3	2.3666 (19)	C8—C9	1.389 (3)
Ti1—C2^i	2.3785 (19)	C8—H8	0.9500
Ti1—C2	2.3785 (19)	C9—C10	1.377 (3)
Ti1—C4	2.3799 (18)	C9—H9	0.9500
Ti1—C4^i	2.3799 (19)	C10—C11	1.385 (3)
Ti1—C5^i	2.4157 (17)	C10—H10	0.9500
Ti1—C5	2.4158 (17)	C11—C12	1.390 (3)
Ti1—C1^i	2.4572 (17)	C11—H11	0.9500
Ti1—C1	2.4572 (17)	C12—H12	0.9500
C1—C2	1.410 (3)	C13—C18	1.389 (3)
C1—C5	1.411 (3)	C13—C14	1.391 (3)
C1—C6	1.507 (3)	C14—C15	1.385 (3)
C2—C3	1.423 (3)	C14—H14	0.9500
C2—H2	0.9500	C15—C16	1.383 (3)
C3—C4	1.401 (3)	C15—H15	0.9500
C3—H3	0.9500	C16—C17	1.382 (3)
C4—C5	1.413 (3)	C16—H16	0.9500
C4—H4	0.9500	C17—C18	1.395 (2)
C5—H5	0.9500	C17—H17	0.9500
C6—C7	1.524 (2)	C18—H18	0.9500
C6—C13	1.533 (2)
F1—Ti1—F1^i	95.34 (7)	C2—C1—Ti1	70.01 (10)
F1—Ti1—C3^i	113.66 (6)	C5—C1—Ti1	71.57 (10)
F1^i—Ti1—C3^i	130.68 (6)	C6—C1—Ti1	124.47 (12)
F1—Ti1—C3	130.68 (6)	C1—C2—C3	108.32 (17)
F1^i—Ti1—C3	113.66 (6)	C1—C2—Ti1	76.13 (10)
C3^i—Ti1—C3	77.12 (10)	C3—C2—Ti1	72.09 (11)
F1—Ti1—C2^i	137.00 (6)	C1—C2—H2	125.8
F1^i—Ti1—C2^i	97.20 (6)	C3—C2—H2	125.8
C3^i—Ti1—C2^i	34.91 (6)	Ti1—C2—H2	117.9
C3—Ti1—C2^i	79.94 (7)	C4—C3—C2	107.61 (17)
F1—Ti1—C2	97.20 (5)	C4—C3—Ti1	73.35 (11)
F1^i—Ti1—C2	137.00 (6)	C2—C3—Ti1	73.00 (10)
C3^i—Ti1—C2	79.94 (7)	C4—C3—H3	126.2
C3—Ti1—C2	34.91 (6)	C2—C3—H3	126.2
C2^i—Ti1—C2	101.00 (9)	Ti1—C3—H3	119.3
F1—Ti1—C4	125.41 (6)	C3—C4—C5	108.18 (17)
F1^i—Ti1—C4	82.17 (6)	C3—C4—Ti1	72.31 (11)
C3^i—Ti1—C4	108.12 (8)	C5—C4—Ti1	74.26 (10)
C3—Ti1—C4	34.34 (7)	C3—C4—H4	125.9
C2^i—Ti1—C4	97.03 (7)	C5—C4—H4	125.9
C2—Ti1—C4	57.24 (7)	Ti1—C4—H4	119.4
F1—Ti1—C4^i	82.17 (6)	C1—C5—C4	108.45 (18)
F1^i—Ti1—C4^i	125.41 (6)	C1—C5—Ti1	74.79 (10)
C3^i—Ti1—C4^i	34.34 (7)	C4—C5—Ti1	71.48 (10)
C3—Ti1—C4^i	108.12 (8)	C1—C5—H5	125.8
C2^i—Ti1—C4^i	57.24 (7)	C4—C5—H5	125.8
C2—Ti1—C4^i	97.03 (7)	Ti1—C5—H5	119.7
C4—Ti1—C4^i	141.57 (11)	C1—C6—C7	115.55 (16)
F1—Ti1—C5^i	82.24 (6)	C1—C6—C13	110.63 (14)
F1^i—Ti1—C5^i	91.18 (6)	C7—C6—C13	110.04 (14)
C3^i—Ti1—C5^i	56.92 (7)	C1—C6—H6	106.7
C3—Ti1—C5^i	132.73 (7)	C7—C6—H6	106.7
C2^i—Ti1—C5^i	56.59 (7)	C13—C6—H6	106.7
C2—Ti1—C5^i	131.19 (7)	C8—C7—C12	118.42 (18)
C4—Ti1—C5^i	151.92 (7)	C8—C7—C6	119.58 (18)
C4^i—Ti1—C5^i	34.27 (7)	C12—C7—C6	121.86 (17)
F1—Ti1—C5	91.19 (6)	C9—C8—C7	120.6 (2)
F1^i—Ti1—C5	82.24 (6)	C9—C8—H8	119.7
C3^i—Ti1—C5	132.73 (7)	C7—C8—H8	119.7
C3—Ti1—C5	56.92 (7)	C10—C9—C8	120.7 (2)
C2^i—Ti1—C5	131.19 (7)	C10—C9—H9	119.7
C2—Ti1—C5	56.59 (7)	C8—C9—H9	119.7
C4—Ti1—C5	34.27 (7)	C9—C10—C11	119.26 (19)
C4^i—Ti1—C5	151.92 (7)	C9—C10—H10	120.4
C5^i—Ti1—C5	170.26 (10)	C11—C10—H10	120.4
F1—Ti1—C1^i	113.05 (5)	C10—C11—C12	120.3 (2)
F1^i—Ti1—C1^i	75.64 (5)	C10—C11—H11	119.8
C3^i—Ti1—C1^i	56.84 (6)	C12—C11—H11	119.8
C3—Ti1—C1^i	112.35 (7)	C11—C12—C7	120.72 (19)
C2^i—Ti1—C1^i	33.86 (6)	C11—C12—H12	119.6
C2—Ti1—C1^i	134.01 (7)	C7—C12—H12	119.6
C4—Ti1—C1^i	118.78 (6)	C18—C13—C14	118.38 (16)
C4^i—Ti1—C1^i	56.52 (6)	C18—C13—C6	122.69 (17)
C5^i—Ti1—C1^i	33.65 (6)	C14—C13—C6	118.90 (16)
C5—Ti1—C1^i	148.27 (6)	C15—C14—C13	121.08 (18)
F1—Ti1—C1	75.64 (5)	C15—C14—H14	119.5
F1^i—Ti1—C1	113.05 (6)	C13—C14—H14	119.5
C3^i—Ti1—C1	112.36 (7)	C16—C15—C14	120.01 (19)
C3—Ti1—C1	56.84 (6)	C16—C15—H15	120.0
C2^i—Ti1—C1	134.01 (7)	C14—C15—H15	120.0
C2—Ti1—C1	33.86 (6)	C17—C16—C15	119.82 (17)
C4—Ti1—C1	56.52 (6)	C17—C16—H16	120.1
C4^i—Ti1—C1	118.79 (6)	C15—C16—H16	120.1
C5^i—Ti1—C1	148.27 (6)	C16—C17—C18	119.95 (18)
C5—Ti1—C1	33.65 (6)	C16—C17—H17	120.0
C1^i—Ti1—C1	167.76 (9)	C18—C17—H17	120.0
C2—C1—C5	107.35 (17)	C13—C18—C17	120.76 (18)
C2—C1—C6	129.49 (17)	C13—C18—H18	119.6
C5—C1—C6	123.16 (17)	C17—C18—H18	119.6
C5—C1—C2—C3	3.23 (19)	C1—C6—C7—C8	−113.63 (19)
C6—C1—C2—C3	−175.83 (17)	C13—C6—C7—C8	120.21 (18)
Ti1—C1—C2—C3	65.45 (12)	C1—C6—C7—C12	70.7 (2)
C5—C1—C2—Ti1	−62.22 (12)	C13—C6—C7—C12	−55.5 (2)
C6—C1—C2—Ti1	118.72 (18)	C12—C7—C8—C9	0.9 (3)
C1—C2—C3—C4	−2.4 (2)	C6—C7—C8—C9	−174.93 (17)
Ti1—C2—C3—C4	65.71 (13)	C7—C8—C9—C10	−0.4 (3)
C1—C2—C3—Ti1	−68.14 (12)	C8—C9—C10—C11	−0.4 (3)
C2—C3—C4—C5	0.7 (2)	C9—C10—C11—C12	0.8 (3)
Ti1—C3—C4—C5	66.14 (13)	C10—C11—C12—C7	−0.3 (3)
C2—C3—C4—Ti1	−65.48 (12)	C8—C7—C12—C11	−0.5 (3)
C2—C1—C5—C4	−2.8 (2)	C6—C7—C12—C11	175.22 (17)
C6—C1—C5—C4	176.30 (16)	C1—C6—C13—C18	−28.3 (2)
Ti1—C1—C5—C4	−64.04 (13)	C7—C6—C13—C18	100.6 (2)
C2—C1—C5—Ti1	61.21 (12)	C1—C6—C13—C14	153.79 (17)
C6—C1—C5—Ti1	−119.66 (16)	C7—C6—C13—C14	−77.3 (2)
C3—C4—C5—C1	1.3 (2)	C18—C13—C14—C15	0.7 (3)
Ti1—C4—C5—C1	66.20 (13)	C6—C13—C14—C15	178.69 (18)
C3—C4—C5—Ti1	−64.86 (13)	C13—C14—C15—C16	−0.7 (3)
C2—C1—C6—C7	−17.2 (3)	C14—C15—C16—C17	0.2 (3)
C5—C1—C6—C7	163.90 (16)	C15—C16—C17—C18	0.3 (3)
Ti1—C1—C6—C7	74.45 (19)	C14—C13—C18—C17	−0.2 (3)
C2—C1—C6—C13	108.7 (2)	C6—C13—C18—C17	−178.08 (18)
C5—C1—C6—C13	−70.2 (2)	C16—C17—C18—C13	−0.3 (3)
Ti1—C1—C6—C13	−159.68 (12)

Symmetry code: (i) −x+2, y, −z+3/2.

Bis{η⁵-1-[bis(4-methylphenyl)methyl]cyclopentadienyl}difluoridotitanium(IV) (cpt2tif2)

Crystal data

[Ti(C20H19)2F2]	Dx = 1.253 Mg m^−3
Mr = 604.60	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbcn	Cell parameters from 9853 reflections
a = 26.5840 (5) Å	θ = 2.5–26.0°
b = 21.1385 (4) Å	µ = 0.31 mm^−1
c = 11.4051 (2) Å	T = 153 K
V = 6409.0 (2) Å^3	Block, yellow
Z = 8	0.28 × 0.16 × 0.10 mm
F(000) = 2544

Data collection

Bruker APEXII CCD diffractometer	6071 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.079
φ and ω scans	θmax = 30.0°, θmin = 3.0°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −37→34
Tmin = 0.920, Tmax = 0.971	k = −29→29
113290 measured reflections	l = −16→16
9357 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.050	Hydrogen site location: difference Fourier map
wR(F^2) = 0.136	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.050P)^2 + 5.P] where P = (Fo^2 + 2Fc^2)/3
9357 reflections	(Δ/σ)max < 0.001
392 parameters	Δρmax = 1.18 e Å^−3
0 restraints	Δρmin = −0.43 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.23579 (2)	0.20635 (2)	0.35497 (3)	0.02452 (9)
F1	0.20779 (4)	0.16931 (5)	0.48791 (10)	0.0302 (3)
F2	0.29073 (6)	0.24522 (6)	0.43593 (11)	0.0431 (3)
C1	0.15054 (7)	0.24771 (9)	0.34655 (18)	0.0291 (4)
C2	0.16980 (8)	0.24431 (9)	0.23156 (18)	0.0302 (4)
H2	0.157113	0.218424	0.170225	0.036*
C3	0.21159 (8)	0.28636 (9)	0.2230 (2)	0.0340 (5)
H3	0.231990	0.292947	0.155759	0.041*
C4	0.21706 (8)	0.31619 (10)	0.3320 (2)	0.0359 (5)
H4	0.241306	0.347599	0.350857	0.043*
C5	0.18057 (8)	0.29171 (9)	0.40861 (19)	0.0323 (4)
H5	0.176680	0.302843	0.488801	0.039*
C6	0.10796 (7)	0.21075 (10)	0.40068 (18)	0.0296 (4)
H6	0.121582	0.192359	0.474961	0.036*
C7	0.09138 (7)	0.15492 (10)	0.32630 (18)	0.0300 (4)
C8	0.10378 (8)	0.09405 (10)	0.36106 (19)	0.0323 (4)
H8	0.122065	0.087908	0.431711	0.039*
C9	0.08997 (8)	0.04201 (11)	0.2946 (2)	0.0359 (5)
H9	0.098842	0.000793	0.320586	0.043*
C10	0.06342 (8)	0.04912 (11)	0.1908 (2)	0.0375 (5)
C11	0.05066 (8)	0.11007 (12)	0.1560 (2)	0.0395 (5)
H11	0.032404	0.116097	0.085267	0.047*
C12	0.06413 (8)	0.16217 (11)	0.22265 (19)	0.0361 (5)
H12	0.054686	0.203329	0.197472	0.043*
C13	0.04847 (10)	−0.00800 (13)	0.1199 (2)	0.0523 (7)
H13A	0.012902	−0.017613	0.133866	0.078*
H13B	0.069094	−0.044291	0.143319	0.078*
H13C	0.053676	0.000741	0.036400	0.078*
C14	0.06367 (8)	0.25206 (11)	0.43643 (19)	0.0346 (5)
C15	0.03410 (9)	0.23272 (14)	0.5294 (2)	0.0485 (6)
H15	0.042384	0.194932	0.570192	0.058*
C16	−0.00737 (10)	0.26754 (16)	0.5641 (3)	0.0616 (8)
H16	−0.027061	0.253342	0.628399	0.074*
C17	−0.02056 (11)	0.32232 (16)	0.5070 (3)	0.0633 (8)
C18	0.00860 (12)	0.34139 (15)	0.4148 (3)	0.0686 (9)
H18	0.000058	0.379104	0.374098	0.082*
C19	0.05052 (10)	0.30691 (13)	0.3790 (2)	0.0525 (7)
H19	0.070129	0.321306	0.314715	0.063*
C20	−0.06691 (15)	0.3596 (2)	0.5450 (4)	0.1080 (16)
H20A	−0.095475	0.348139	0.494973	0.162*
H20B	−0.060165	0.404962	0.537675	0.162*
H20C	−0.074885	0.349497	0.626804	0.162*
C21	0.25801 (7)	0.09273 (9)	0.33243 (16)	0.0258 (4)
C22	0.22540 (7)	0.11290 (9)	0.24137 (17)	0.0261 (4)
H22	0.191907	0.098637	0.229339	0.031*
C23	0.25097 (8)	0.15763 (9)	0.17169 (17)	0.0294 (4)
H23	0.238732	0.176670	0.101844	0.035*
C24	0.29790 (8)	0.16889 (10)	0.22451 (18)	0.0331 (4)
H24	0.322464	0.198384	0.198609	0.040*
C25	0.30210 (8)	0.12857 (10)	0.32305 (19)	0.0317 (4)
H25	0.330194	0.126202	0.374337	0.038*
C26	0.24642 (7)	0.04507 (9)	0.42830 (17)	0.0261 (4)
H26	0.226158	0.068204	0.488473	0.031*
C27	0.21408 (7)	−0.01032 (9)	0.38798 (17)	0.0262 (4)
C28	0.21462 (8)	−0.03397 (9)	0.27463 (18)	0.0291 (4)
H28	0.235664	−0.014784	0.217478	0.035*
C29	0.18476 (8)	−0.08547 (9)	0.24313 (19)	0.0328 (4)
H29	0.185338	−0.100331	0.164529	0.039*
C30	0.15425 (8)	−0.11534 (10)	0.3247 (2)	0.0348 (5)
C31	0.15419 (8)	−0.09224 (10)	0.4389 (2)	0.0348 (5)
H31	0.133975	−0.112325	0.496621	0.042*
C32	0.18317 (8)	−0.04037 (10)	0.46967 (18)	0.0304 (4)
H32	0.181982	−0.024966	0.547878	0.036*
C33	0.12214 (10)	−0.17135 (12)	0.2912 (3)	0.0515 (6)
H33A	0.086526	−0.159898	0.297827	0.077*
H33B	0.129439	−0.206816	0.343891	0.077*
H33C	0.129583	−0.183719	0.210264	0.077*
C34	0.29435 (8)	0.02361 (9)	0.48996 (17)	0.0297 (4)
C35	0.31332 (9)	0.05878 (12)	0.5823 (2)	0.0429 (5)
H35	0.296113	0.095867	0.606934	0.052*
C36	0.35701 (11)	0.04070 (15)	0.6394 (2)	0.0581 (8)
H36	0.369096	0.065388	0.702996	0.070*
C37	0.38325 (11)	−0.01240 (15)	0.6055 (3)	0.0622 (8)
C38	0.36474 (11)	−0.04735 (12)	0.5136 (3)	0.0612 (8)
H38	0.382241	−0.084187	0.488882	0.073*
C39	0.32069 (9)	−0.02964 (10)	0.4561 (2)	0.0448 (6)
H39	0.308614	−0.054545	0.392727	0.054*
C40	0.43187 (15)	−0.0319 (2)	0.6674 (4)	0.1085 (16)
H40A	0.460313	−0.009042	0.632890	0.163*
H40B	0.437041	−0.077533	0.658032	0.163*
H40C	0.429419	−0.021658	0.751030	0.163*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.02662 (16)	0.02115 (16)	0.02579 (16)	−0.00217 (14)	−0.00016 (14)	0.00318 (13)
F1	0.0350 (6)	0.0269 (6)	0.0286 (6)	0.0031 (5)	0.0031 (5)	0.0050 (5)
F2	0.0710 (9)	0.0238 (6)	0.0343 (7)	−0.0050 (6)	−0.0029 (6)	−0.0031 (5)
C1	0.0310 (10)	0.0259 (9)	0.0306 (10)	0.0057 (8)	0.0000 (8)	0.0043 (8)
C2	0.0321 (10)	0.0291 (10)	0.0295 (10)	0.0064 (8)	−0.0016 (8)	0.0066 (8)
C3	0.0372 (11)	0.0261 (10)	0.0386 (12)	0.0022 (9)	0.0052 (9)	0.0126 (8)
C4	0.0382 (11)	0.0214 (9)	0.0481 (13)	0.0004 (8)	0.0021 (10)	0.0065 (9)
C5	0.0385 (11)	0.0242 (9)	0.0344 (11)	0.0025 (9)	0.0021 (9)	0.0003 (8)
C6	0.0272 (9)	0.0321 (10)	0.0295 (10)	0.0031 (8)	0.0017 (8)	0.0041 (8)
C7	0.0230 (9)	0.0358 (11)	0.0313 (11)	0.0017 (8)	0.0041 (8)	0.0021 (8)
C8	0.0270 (9)	0.0358 (11)	0.0341 (11)	0.0004 (8)	−0.0009 (8)	0.0045 (9)
C9	0.0297 (10)	0.0344 (11)	0.0438 (13)	0.0020 (9)	0.0008 (9)	0.0012 (10)
C10	0.0254 (10)	0.0471 (13)	0.0399 (12)	0.0019 (9)	0.0047 (9)	−0.0076 (10)
C11	0.0297 (10)	0.0553 (14)	0.0335 (11)	0.0069 (10)	−0.0016 (9)	−0.0003 (10)
C12	0.0308 (10)	0.0403 (12)	0.0373 (12)	0.0059 (9)	0.0003 (9)	0.0064 (9)
C13	0.0459 (14)	0.0569 (16)	0.0540 (16)	0.0046 (12)	−0.0049 (12)	−0.0188 (13)
C14	0.0287 (10)	0.0398 (12)	0.0353 (11)	0.0047 (9)	0.0002 (9)	−0.0022 (9)
C15	0.0375 (13)	0.0601 (16)	0.0481 (15)	0.0076 (12)	0.0079 (11)	0.0065 (12)
C16	0.0403 (14)	0.087 (2)	0.0576 (17)	0.0094 (15)	0.0143 (13)	−0.0010 (16)
C17	0.0459 (15)	0.082 (2)	0.0619 (18)	0.0286 (15)	0.0044 (14)	−0.0132 (16)
C18	0.0675 (19)	0.0671 (19)	0.071 (2)	0.0378 (16)	0.0066 (16)	0.0066 (16)
C19	0.0528 (15)	0.0524 (15)	0.0523 (16)	0.0201 (12)	0.0112 (12)	0.0078 (12)
C20	0.079 (3)	0.141 (4)	0.104 (3)	0.065 (3)	0.021 (2)	−0.010 (3)
C21	0.0285 (9)	0.0210 (8)	0.0278 (10)	0.0028 (7)	0.0027 (7)	0.0016 (7)
C22	0.0300 (10)	0.0223 (9)	0.0260 (9)	−0.0014 (7)	0.0014 (7)	−0.0003 (7)
C23	0.0349 (10)	0.0272 (10)	0.0259 (10)	0.0014 (8)	0.0032 (8)	0.0044 (8)
C24	0.0325 (10)	0.0329 (11)	0.0339 (11)	−0.0033 (9)	0.0078 (9)	0.0051 (8)
C25	0.0267 (10)	0.0336 (11)	0.0350 (11)	0.0018 (8)	0.0034 (8)	0.0042 (9)
C26	0.0326 (10)	0.0210 (8)	0.0246 (9)	0.0011 (7)	0.0032 (8)	0.0013 (7)
C27	0.0288 (9)	0.0210 (9)	0.0287 (10)	0.0034 (7)	0.0001 (8)	0.0036 (7)
C28	0.0341 (10)	0.0236 (9)	0.0295 (10)	0.0023 (8)	0.0040 (8)	0.0017 (8)
C29	0.0397 (11)	0.0262 (10)	0.0324 (11)	0.0040 (9)	−0.0007 (9)	−0.0039 (8)
C30	0.0316 (10)	0.0273 (10)	0.0454 (13)	0.0005 (8)	−0.0026 (9)	−0.0002 (9)
C31	0.0334 (11)	0.0315 (11)	0.0394 (12)	−0.0040 (9)	0.0041 (9)	0.0072 (9)
C32	0.0331 (10)	0.0321 (10)	0.0260 (10)	0.0014 (8)	0.0021 (8)	0.0035 (8)
C33	0.0466 (14)	0.0410 (14)	0.0669 (18)	−0.0099 (11)	−0.0017 (13)	−0.0058 (12)
C34	0.0389 (11)	0.0246 (9)	0.0256 (10)	−0.0036 (8)	−0.0034 (8)	0.0048 (8)
C35	0.0492 (14)	0.0456 (13)	0.0341 (12)	−0.0107 (11)	−0.0001 (10)	−0.0049 (10)
C36	0.0603 (17)	0.080 (2)	0.0341 (13)	−0.0250 (16)	−0.0148 (12)	0.0001 (13)
C37	0.0584 (17)	0.0606 (18)	0.0676 (19)	−0.0123 (14)	−0.0321 (15)	0.0260 (15)
C38	0.0552 (16)	0.0354 (13)	0.093 (2)	0.0061 (12)	−0.0316 (16)	0.0082 (14)
C39	0.0471 (13)	0.0280 (11)	0.0593 (16)	0.0059 (10)	−0.0220 (12)	−0.0049 (10)
C40	0.084 (3)	0.118 (3)	0.124 (4)	−0.009 (2)	−0.069 (3)	0.041 (3)

Geometric parameters (Å, º)

Ti1—F1	1.8617 (11)	C18—C19	1.393 (4)
Ti1—F2	1.9133 (14)	C18—H18	0.9500
Ti1—C3	2.353 (2)	C19—H19	0.9500
Ti1—C24	2.359 (2)	C20—H20A	0.9800
Ti1—C23	2.365 (2)	C20—H20B	0.9800
Ti1—C22	2.3785 (19)	C20—H20C	0.9800
Ti1—C2	2.388 (2)	C21—C25	1.400 (3)
Ti1—C4	2.389 (2)	C21—C22	1.418 (3)
Ti1—C5	2.405 (2)	C21—C26	1.518 (3)
Ti1—C1	2.431 (2)	C22—C23	1.410 (3)
Ti1—C25	2.438 (2)	C22—H22	0.9500
Ti1—C21	2.4866 (19)	C23—C24	1.406 (3)
C1—C2	1.410 (3)	C23—H23	0.9500
C1—C5	1.415 (3)	C24—C25	1.415 (3)
C1—C6	1.508 (3)	C24—H24	0.9500
C2—C3	1.426 (3)	C25—H25	0.9500
C2—H2	0.9500	C26—C27	1.524 (3)
C3—C4	1.401 (3)	C26—C34	1.525 (3)
C3—H3	0.9500	C26—H26	1.0000
C4—C5	1.404 (3)	C27—C28	1.386 (3)
C4—H4	0.9500	C27—C32	1.395 (3)
C5—H5	0.9500	C28—C29	1.394 (3)
C6—C7	1.519 (3)	C28—H28	0.9500
C6—C14	1.521 (3)	C29—C30	1.386 (3)
C6—H6	1.0000	C29—H29	0.9500
C7—C8	1.386 (3)	C30—C31	1.391 (3)
C7—C12	1.395 (3)	C30—C33	1.509 (3)
C8—C9	1.385 (3)	C31—C32	1.385 (3)
C8—H8	0.9500	C31—H31	0.9500
C9—C10	1.386 (3)	C32—H32	0.9500
C9—H9	0.9500	C33—H33A	0.9800
C10—C11	1.390 (3)	C33—H33B	0.9800
C10—C13	1.507 (3)	C33—H33C	0.9800
C11—C12	1.385 (3)	C34—C39	1.381 (3)
C11—H11	0.9500	C34—C35	1.384 (3)
C12—H12	0.9500	C35—C36	1.385 (4)
C13—H13A	0.9800	C35—H35	0.9500
C13—H13B	0.9800	C36—C37	1.377 (4)
C13—H13C	0.9800	C36—H36	0.9500
C14—C19	1.377 (3)	C37—C38	1.373 (4)
C14—C15	1.382 (3)	C37—C40	1.530 (4)
C15—C16	1.383 (4)	C38—C39	1.393 (3)
C15—H15	0.9500	C38—H38	0.9500
C16—C17	1.374 (4)	C39—H39	0.9500
C16—H16	0.9500	C40—H40A	0.9800
C17—C18	1.367 (4)	C40—H40B	0.9800
C17—C20	1.525 (4)	C40—H40C	0.9800
F1—Ti1—F2	95.32 (5)	C11—C12—C7	120.8 (2)
F1—Ti1—C3	135.54 (7)	C11—C12—H12	119.6
F2—Ti1—C3	102.04 (7)	C7—C12—H12	119.6
F1—Ti1—C24	130.70 (6)	C10—C13—H13A	109.5
F2—Ti1—C24	85.09 (7)	C10—C13—H13B	109.5
C3—Ti1—C24	91.68 (7)	H13A—C13—H13B	109.5
F1—Ti1—C23	127.22 (6)	C10—C13—H13C	109.5
F2—Ti1—C23	118.90 (7)	H13A—C13—H13C	109.5
C3—Ti1—C23	78.14 (7)	H13B—C13—H13C	109.5
C24—Ti1—C23	34.62 (7)	C19—C14—C15	118.0 (2)
F1—Ti1—C22	92.74 (6)	C19—C14—C6	123.5 (2)
F2—Ti1—C22	135.09 (6)	C15—C14—C6	118.4 (2)
C3—Ti1—C22	102.53 (7)	C14—C15—C16	121.0 (3)
C24—Ti1—C22	57.25 (7)	C14—C15—H15	119.5
C23—Ti1—C22	34.58 (7)	C16—C15—H15	119.5
F1—Ti1—C2	109.13 (6)	C17—C16—C15	121.1 (3)
F2—Ti1—C2	134.50 (7)	C17—C16—H16	119.4
C3—Ti1—C2	35.00 (7)	C15—C16—H16	119.4
C24—Ti1—C2	104.78 (7)	C18—C17—C16	117.9 (2)
C23—Ti1—C2	75.57 (7)	C18—C17—C20	121.6 (3)
C22—Ti1—C2	82.69 (7)	C16—C17—C20	120.4 (3)
F1—Ti1—C4	114.50 (7)	C17—C18—C19	121.6 (3)
F2—Ti1—C4	78.15 (7)	C17—C18—H18	119.2
C3—Ti1—C4	34.36 (8)	C19—C18—H18	119.2
C24—Ti1—C4	113.76 (8)	C14—C19—C18	120.3 (3)
C23—Ti1—C4	111.22 (7)	C14—C19—H19	119.8
C22—Ti1—C4	136.33 (7)	C18—C19—H19	119.8
C2—Ti1—C4	57.03 (8)	C17—C20—H20A	109.5
F1—Ti1—C5	82.21 (6)	C17—C20—H20B	109.5
F2—Ti1—C5	91.20 (7)	H20A—C20—H20B	109.5
C3—Ti1—C5	57.09 (7)	C17—C20—H20C	109.5
C24—Ti1—C5	147.06 (7)	H20A—C20—H20C	109.5
C23—Ti1—C5	130.97 (7)	H20B—C20—H20C	109.5
C22—Ti1—C5	133.69 (7)	C25—C21—C22	107.05 (17)
C2—Ti1—C5	56.60 (7)	C25—C21—C26	125.74 (18)
C4—Ti1—C5	34.06 (7)	C22—C21—C26	127.06 (17)
F1—Ti1—C1	79.09 (6)	C25—C21—Ti1	71.59 (11)
F2—Ti1—C1	125.19 (6)	C22—C21—Ti1	68.92 (10)
C3—Ti1—C1	57.41 (7)	C26—C21—Ti1	121.21 (12)
C24—Ti1—C1	138.43 (7)	C23—C22—C21	108.64 (17)
C23—Ti1—C1	106.31 (7)	C23—C22—Ti1	72.18 (11)
C22—Ti1—C1	99.73 (7)	C21—C22—Ti1	77.28 (11)
C2—Ti1—C1	34.01 (7)	C23—C22—H22	125.7
C4—Ti1—C1	56.76 (7)	C21—C22—H22	125.7
C5—Ti1—C1	34.03 (7)	Ti1—C22—H22	116.8
F1—Ti1—C25	97.30 (6)	C24—C23—C22	107.45 (17)
F2—Ti1—C25	79.03 (7)	C24—C23—Ti1	72.48 (12)
C3—Ti1—C25	125.94 (7)	C22—C23—Ti1	73.24 (11)
C24—Ti1—C25	34.26 (7)	C24—C23—H23	126.3
C23—Ti1—C25	56.69 (7)	C22—C23—H23	126.3
C22—Ti1—C25	56.11 (7)	Ti1—C23—H23	119.9
C2—Ti1—C25	132.05 (7)	C23—C24—C25	107.97 (18)
C4—Ti1—C25	142.17 (7)	C23—C24—Ti1	72.91 (12)
C5—Ti1—C25	170.15 (7)	C25—C24—Ti1	75.91 (12)
C1—Ti1—C25	155.61 (7)	C23—C24—H24	126.0
F1—Ti1—C21	76.87 (6)	C25—C24—H24	126.0
F2—Ti1—C21	106.46 (6)	Ti1—C24—H24	117.2
C3—Ti1—C21	133.86 (7)	C21—C25—C24	108.70 (18)
C24—Ti1—C21	56.25 (7)	C21—C25—Ti1	75.41 (11)
C23—Ti1—C21	56.46 (6)	C24—C25—Ti1	69.83 (12)
C22—Ti1—C21	33.80 (6)	C21—C25—H25	125.7
C2—Ti1—C21	115.98 (7)	C24—C25—H25	125.7
C4—Ti1—C21	167.66 (7)	Ti1—C25—H25	120.8
C5—Ti1—C21	153.62 (7)	C21—C26—C27	114.02 (16)
C1—Ti1—C21	124.38 (7)	C21—C26—C34	111.10 (16)
C25—Ti1—C21	33.00 (6)	C27—C26—C34	112.46 (15)
C2—C1—C5	107.09 (18)	C21—C26—H26	106.2
C2—C1—C6	128.85 (19)	C27—C26—H26	106.2
C5—C1—C6	124.00 (18)	C34—C26—H26	106.2
C2—C1—Ti1	71.32 (11)	C28—C27—C32	117.68 (18)
C5—C1—Ti1	71.99 (11)	C28—C27—C26	123.57 (17)
C6—C1—Ti1	119.83 (12)	C32—C27—C26	118.72 (17)
C1—C2—C3	108.33 (19)	C27—C28—C29	121.07 (19)
C1—C2—Ti1	74.67 (11)	C27—C28—H28	119.5
C3—C2—Ti1	71.18 (11)	C29—C28—H28	119.5
C1—C2—H2	125.8	C30—C29—C28	121.0 (2)
C3—C2—H2	125.8	C30—C29—H29	119.5
Ti1—C2—H2	120.1	C28—C29—H29	119.5
C4—C3—C2	107.52 (19)	C29—C30—C31	117.98 (19)
C4—C3—Ti1	74.21 (12)	C29—C30—C33	121.3 (2)
C2—C3—Ti1	73.83 (11)	C31—C30—C33	120.8 (2)
C4—C3—H3	126.2	C32—C31—C30	121.0 (2)
C2—C3—H3	126.2	C32—C31—H31	119.5
Ti1—C3—H3	117.8	C30—C31—H31	119.5
C3—C4—C5	108.31 (19)	C31—C32—C27	121.2 (2)
C3—C4—Ti1	71.43 (12)	C31—C32—H32	119.4
C5—C4—Ti1	73.60 (12)	C27—C32—H32	119.4
C3—C4—H4	125.8	C30—C33—H33A	109.5
C5—C4—H4	125.8	C30—C33—H33B	109.5
Ti1—C4—H4	120.9	H33A—C33—H33B	109.5
C4—C5—C1	108.70 (19)	C30—C33—H33C	109.5
C4—C5—Ti1	72.34 (12)	H33A—C33—H33C	109.5
C1—C5—Ti1	73.98 (11)	H33B—C33—H33C	109.5
C4—C5—H5	125.6	C39—C34—C35	117.8 (2)
C1—C5—H5	125.6	C39—C34—C26	122.51 (18)
Ti1—C5—H5	119.8	C35—C34—C26	119.71 (19)
C1—C6—C7	113.07 (17)	C34—C35—C36	121.0 (2)
C1—C6—C14	113.16 (17)	C34—C35—H35	119.5
C7—C6—C14	111.79 (17)	C36—C35—H35	119.5
C1—C6—H6	106.0	C37—C36—C35	121.2 (2)
C7—C6—H6	106.0	C37—C36—H36	119.4
C14—C6—H6	106.0	C35—C36—H36	119.4
C8—C7—C12	117.9 (2)	C38—C37—C36	118.1 (2)
C8—C7—C6	119.51 (18)	C38—C37—C40	120.7 (3)
C12—C7—C6	122.60 (19)	C36—C37—C40	121.2 (3)
C9—C8—C7	121.2 (2)	C37—C38—C39	121.1 (3)
C9—C8—H8	119.4	C37—C38—H38	119.5
C7—C8—H8	119.4	C39—C38—H38	119.5
C8—C9—C10	121.1 (2)	C34—C39—C38	120.9 (2)
C8—C9—H9	119.5	C34—C39—H39	119.6
C10—C9—H9	119.5	C38—C39—H39	119.6
C9—C10—C11	117.9 (2)	C37—C40—H40A	109.5
C9—C10—C13	120.4 (2)	C37—C40—H40B	109.5
C11—C10—C13	121.7 (2)	H40A—C40—H40B	109.5
C12—C11—C10	121.1 (2)	C37—C40—H40C	109.5
C12—C11—H11	119.4	H40A—C40—H40C	109.5
C10—C11—H11	119.4	H40B—C40—H40C	109.5
C5—C1—C2—C3	−0.1 (2)	C25—C21—C22—C23	4.2 (2)
C6—C1—C2—C3	−177.38 (18)	C26—C21—C22—C23	179.85 (18)
Ti1—C1—C2—C3	−63.69 (13)	Ti1—C21—C22—C23	65.97 (13)
C5—C1—C2—Ti1	63.55 (14)	C25—C21—C22—Ti1	−61.82 (14)
C6—C1—C2—Ti1	−113.7 (2)	C26—C21—C22—Ti1	113.88 (18)
C1—C2—C3—C4	−1.2 (2)	C21—C22—C23—C24	−4.5 (2)
Ti1—C2—C3—C4	−67.13 (14)	Ti1—C22—C23—C24	64.89 (14)
C1—C2—C3—Ti1	65.97 (14)	C21—C22—C23—Ti1	−69.36 (13)
C2—C3—C4—C5	2.0 (2)	C22—C23—C24—C25	3.0 (2)
Ti1—C3—C4—C5	−64.85 (15)	Ti1—C23—C24—C25	68.44 (15)
C2—C3—C4—Ti1	66.87 (13)	C22—C23—C24—Ti1	−65.40 (14)
C3—C4—C5—C1	−2.1 (2)	C22—C21—C25—C24	−2.2 (2)
Ti1—C4—C5—C1	−65.57 (14)	C26—C21—C25—C24	−178.01 (18)
C3—C4—C5—Ti1	63.44 (15)	Ti1—C21—C25—C24	−62.34 (15)
C2—C1—C5—C4	1.4 (2)	C22—C21—C25—Ti1	60.09 (13)
C6—C1—C5—C4	178.80 (18)	C26—C21—C25—Ti1	−115.68 (18)
Ti1—C1—C5—C4	64.50 (14)	C23—C24—C25—C21	−0.5 (2)
C2—C1—C5—Ti1	−63.11 (13)	Ti1—C24—C25—C21	65.94 (15)
C6—C1—C5—Ti1	114.30 (18)	C23—C24—C25—Ti1	−66.42 (15)
C2—C1—C6—C7	12.5 (3)	C25—C21—C26—C27	−147.82 (19)
C5—C1—C6—C7	−164.36 (18)	C22—C21—C26—C27	37.3 (3)
Ti1—C1—C6—C7	−76.84 (19)	Ti1—C21—C26—C27	123.27 (15)
C2—C1—C6—C14	−115.9 (2)	C25—C21—C26—C34	−19.5 (3)
C5—C1—C6—C14	67.3 (2)	C22—C21—C26—C34	165.60 (18)
Ti1—C1—C6—C14	154.78 (14)	Ti1—C21—C26—C34	−108.39 (16)
C1—C6—C7—C8	106.4 (2)	C21—C26—C27—C28	29.9 (3)
C14—C6—C7—C8	−124.5 (2)	C34—C26—C27—C28	−97.7 (2)
C1—C6—C7—C12	−73.1 (2)	C21—C26—C27—C32	−151.94 (17)
C14—C6—C7—C12	56.0 (3)	C34—C26—C27—C32	80.4 (2)
C12—C7—C8—C9	0.6 (3)	C32—C27—C28—C29	0.8 (3)
C6—C7—C8—C9	−179.03 (19)	C26—C27—C28—C29	178.98 (18)
C7—C8—C9—C10	0.2 (3)	C27—C28—C29—C30	−1.1 (3)
C8—C9—C10—C11	−0.6 (3)	C28—C29—C30—C31	0.2 (3)
C8—C9—C10—C13	−179.7 (2)	C28—C29—C30—C33	−179.6 (2)
C9—C10—C11—C12	0.1 (3)	C29—C30—C31—C32	1.0 (3)
C13—C10—C11—C12	179.3 (2)	C33—C30—C31—C32	−179.3 (2)
C10—C11—C12—C7	0.7 (3)	C30—C31—C32—C27	−1.2 (3)
C8—C7—C12—C11	−1.0 (3)	C28—C27—C32—C31	0.3 (3)
C6—C7—C12—C11	178.59 (19)	C26—C27—C32—C31	−177.91 (18)
C1—C6—C14—C19	30.9 (3)	C21—C26—C34—C39	−93.1 (2)
C7—C6—C14—C19	−98.2 (3)	C27—C26—C34—C39	36.0 (3)
C1—C6—C14—C15	−151.0 (2)	C21—C26—C34—C35	85.7 (2)
C7—C6—C14—C15	79.9 (3)	C27—C26—C34—C35	−145.13 (19)
C19—C14—C15—C16	−0.2 (4)	C39—C34—C35—C36	−0.6 (3)
C6—C14—C15—C16	−178.4 (2)	C26—C34—C35—C36	−179.5 (2)
C14—C15—C16—C17	0.2 (5)	C34—C35—C36—C37	0.6 (4)
C15—C16—C17—C18	0.0 (5)	C35—C36—C37—C38	−0.3 (4)
C15—C16—C17—C20	179.0 (3)	C35—C36—C37—C40	179.2 (3)
C16—C17—C18—C19	−0.1 (5)	C36—C37—C38—C39	0.1 (5)
C20—C17—C18—C19	−179.1 (3)	C40—C37—C38—C39	−179.5 (3)
C15—C14—C19—C18	0.1 (4)	C35—C34—C39—C38	0.3 (4)
C6—C14—C19—C18	178.2 (3)	C26—C34—C39—C38	179.2 (2)
C17—C18—C19—C14	0.1 (5)	C37—C38—C39—C34	0.0 (4)

Bis{η⁵-1-[bis(adamantan-2-yl)methyl]cyclopentadienyl}difluoridotitanium(IV) (nl189)

Crystal data

[Ti(C15H19)2F2]	F(000) = 1032
Mr = 484.50	Dx = 1.396 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 32.3084 (8) Å	Cell parameters from 9928 reflections
b = 6.2362 (2) Å	θ = 2.7–31.4°
c = 12.3782 (3) Å	µ = 0.41 mm^−1
β = 112.435 (1)°	T = 153 K
V = 2305.22 (11) Å^3	Needle, yellow
Z = 4	0.95 × 0.13 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer	2753 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.063
φ and ω scans	θmax = 30.0°, θmin = 3.3°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −44→45
Tmin = 0.701, Tmax = 0.968	k = −8→8
25065 measured reflections	l = −16→17
3336 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.044	Hydrogen site location: difference Fourier map
wR(F^2) = 0.130	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.075P)^2 + 2.3P] where P = (Fo^2 + 2Fc^2)/3
3336 reflections	(Δ/σ)max = 0.001
150 parameters	Δρmax = 1.58 e Å^−3
0 restraints	Δρmin = −0.45 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.500000	0.31339 (7)	0.250000	0.01945 (13)
F1	0.52323 (3)	0.51722 (18)	0.36948 (9)	0.0286 (3)
C1	0.57704 (5)	0.1932 (3)	0.33502 (13)	0.0178 (3)
C2	0.55022 (5)	0.0158 (3)	0.27922 (14)	0.0228 (3)
H2	0.546319	−0.111280	0.316602	0.027*
C3	0.53004 (6)	0.0601 (3)	0.15736 (14)	0.0288 (4)
H3	0.509944	−0.031390	0.099715	0.035*
C4	0.54484 (6)	0.2614 (4)	0.13687 (14)	0.0292 (4)
H4	0.537359	0.328584	0.062948	0.035*
C5	0.57287 (5)	0.3463 (3)	0.24591 (14)	0.0230 (3)
H5	0.586739	0.483324	0.258023	0.028*
C6	0.60366 (5)	0.2153 (2)	0.46470 (13)	0.0162 (3)
H6	0.582247	0.253885	0.502370	0.019*
C7	0.63916 (5)	0.3940 (2)	0.49374 (12)	0.0158 (3)
H7	0.624519	0.531700	0.457529	0.019*
C8	0.66107 (5)	0.4206 (3)	0.62724 (13)	0.0200 (3)
H8A	0.683580	0.536966	0.646820	0.024*
H8B	0.638008	0.460606	0.658073	0.024*
C9	0.68364 (5)	0.2116 (3)	0.68390 (13)	0.0196 (3)
H9	0.697616	0.229975	0.770650	0.024*
C10	0.64847 (6)	0.0334 (3)	0.65352 (13)	0.0212 (3)
H10A	0.625142	0.070810	0.683871	0.025*
H10B	0.662740	−0.102472	0.690720	0.025*
C11	0.62699 (5)	0.0041 (2)	0.52055 (13)	0.0174 (3)
H11	0.604377	−0.114021	0.501257	0.021*
C12	0.66327 (5)	−0.0527 (2)	0.47400 (13)	0.0182 (3)
H12A	0.677838	−0.189209	0.509246	0.022*
H12B	0.649493	−0.071975	0.388188	0.022*
C13	0.69833 (5)	0.1261 (3)	0.50391 (13)	0.0168 (3)
H13	0.721866	0.087715	0.473224	0.020*
C14	0.71993 (5)	0.1528 (3)	0.63696 (13)	0.0206 (3)
H14A	0.742871	0.267260	0.657080	0.025*
H14B	0.734796	0.017530	0.673335	0.025*
C15	0.67552 (5)	0.3359 (2)	0.44745 (13)	0.0164 (3)
H15A	0.661937	0.319025	0.361462	0.020*
H15B	0.697993	0.452381	0.466034	0.020*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.01032 (18)	0.0319 (2)	0.01477 (19)	0.000	0.00327 (14)	0.000
F1	0.0189 (5)	0.0402 (6)	0.0256 (5)	−0.0025 (4)	0.0074 (4)	−0.0100 (4)
C1	0.0098 (6)	0.0273 (8)	0.0161 (6)	−0.0005 (5)	0.0047 (5)	−0.0024 (6)
C2	0.0142 (7)	0.0319 (9)	0.0206 (7)	−0.0008 (6)	0.0049 (6)	−0.0073 (6)
C3	0.0170 (7)	0.0481 (11)	0.0178 (7)	0.0011 (7)	0.0025 (6)	−0.0111 (7)
C4	0.0167 (7)	0.0565 (12)	0.0149 (7)	0.0046 (7)	0.0064 (6)	0.0002 (7)
C5	0.0130 (6)	0.0386 (9)	0.0179 (7)	0.0004 (6)	0.0064 (6)	0.0029 (6)
C6	0.0109 (6)	0.0230 (7)	0.0146 (6)	−0.0019 (5)	0.0048 (5)	−0.0019 (5)
C7	0.0134 (6)	0.0153 (6)	0.0171 (6)	0.0002 (5)	0.0039 (5)	−0.0006 (5)
C8	0.0185 (7)	0.0214 (7)	0.0188 (7)	−0.0017 (6)	0.0057 (6)	−0.0056 (6)
C9	0.0187 (7)	0.0249 (8)	0.0125 (6)	−0.0026 (6)	0.0030 (5)	−0.0005 (5)
C10	0.0234 (8)	0.0256 (8)	0.0149 (6)	−0.0039 (6)	0.0075 (6)	0.0026 (6)
C11	0.0187 (7)	0.0184 (7)	0.0152 (6)	−0.0052 (5)	0.0066 (6)	−0.0004 (5)
C12	0.0210 (7)	0.0160 (7)	0.0178 (7)	0.0000 (5)	0.0076 (6)	−0.0008 (5)
C13	0.0125 (6)	0.0210 (7)	0.0172 (6)	0.0017 (5)	0.0058 (5)	0.0019 (5)
C14	0.0144 (7)	0.0256 (8)	0.0175 (7)	0.0012 (6)	0.0014 (5)	0.0029 (6)
C15	0.0123 (6)	0.0192 (7)	0.0169 (6)	−0.0017 (5)	0.0049 (5)	0.0025 (5)

Geometric parameters (Å, º)

Ti1—F1^i	1.8759 (11)	C7—C15	1.534 (2)
Ti1—F1	1.8759 (11)	C7—C8	1.538 (2)
Ti1—C3^i	2.3667 (18)	C7—H7	1.0000
Ti1—C3	2.3668 (18)	C8—C9	1.527 (2)
Ti1—C5^i	2.3830 (16)	C8—H8A	0.9900
Ti1—C5	2.3830 (16)	C8—H8B	0.9900
Ti1—C4^i	2.3902 (16)	C9—C10	1.530 (2)
Ti1—C4	2.3903 (16)	C9—C14	1.538 (2)
Ti1—C2^i	2.3999 (18)	C9—H9	1.0000
Ti1—C2	2.4000 (17)	C10—C11	1.534 (2)
Ti1—C1	2.4220 (15)	C10—H10A	0.9900
Ti1—C1^i	2.4220 (15)	C10—H10B	0.9900
C1—C2	1.412 (2)	C11—C12	1.532 (2)
C1—C5	1.426 (2)	C11—H11	1.0000
C1—C6	1.510 (2)	C12—C13	1.530 (2)
C2—C3	1.423 (2)	C12—H12A	0.9900
C2—H2	0.9500	C12—H12B	0.9900
C3—C4	1.401 (3)	C13—C14	1.533 (2)
C3—H3	0.9500	C13—C15	1.533 (2)
C4—C5	1.410 (2)	C13—H13	1.0000
C4—H4	0.9500	C14—H14A	0.9900
C5—H5	0.9500	C14—H14B	0.9900
C6—C7	1.540 (2)	C15—H15A	0.9900
C6—C11	1.544 (2)	C15—H15B	0.9900
C6—H6	1.0000
F1^i—Ti1—F1	94.69 (7)	C4—C3—C2	108.41 (15)
F1^i—Ti1—C3^i	136.01 (5)	C4—C3—Ti1	73.80 (11)
F1—Ti1—C3^i	100.66 (6)	C2—C3—Ti1	73.91 (10)
F1^i—Ti1—C3	100.66 (6)	C4—C3—H3	125.8
F1—Ti1—C3	136.01 (5)	C2—C3—H3	125.8
C3^i—Ti1—C3	96.26 (10)	Ti1—C3—H3	118.4
F1^i—Ti1—C5^i	81.79 (5)	C3—C4—C5	107.58 (15)
F1—Ti1—C5^i	91.51 (5)	C3—C4—Ti1	71.96 (10)
C3^i—Ti1—C5^i	57.04 (6)	C5—C4—Ti1	72.53 (9)
C3—Ti1—C5^i	131.21 (6)	C3—C4—H4	126.2
F1^i—Ti1—C5	91.51 (5)	C5—C4—H4	126.2
F1—Ti1—C5	81.79 (5)	Ti1—C4—H4	121.1
C3^i—Ti1—C5	131.21 (6)	C4—C5—C1	109.01 (16)
C3—Ti1—C5	57.04 (6)	C4—C5—Ti1	73.10 (9)
C5^i—Ti1—C5	170.13 (9)	C1—C5—Ti1	74.24 (9)
F1^i—Ti1—C4^i	113.84 (6)	C4—C5—H5	125.5
F1—Ti1—C4^i	77.27 (6)	C1—C5—H5	125.5
C3^i—Ti1—C4^i	34.24 (7)	Ti1—C5—H5	119.0
C3—Ti1—C4^i	130.21 (8)	C1—C6—C7	112.66 (12)
C5^i—Ti1—C4^i	34.37 (6)	C1—C6—C11	112.38 (13)
C5—Ti1—C4^i	148.08 (5)	C7—C6—C11	108.67 (12)
F1^i—Ti1—C4	77.27 (6)	C1—C6—H6	107.6
F1—Ti1—C4	113.84 (6)	C7—C6—H6	107.6
C3^i—Ti1—C4	130.21 (8)	C11—C6—H6	107.6
C3—Ti1—C4	34.24 (7)	C15—C7—C8	108.82 (12)
C5^i—Ti1—C4	148.08 (5)	C15—C7—C6	110.49 (12)
C5—Ti1—C4	34.37 (6)	C8—C7—C6	108.96 (12)
C4^i—Ti1—C4	164.41 (11)	C15—C7—H7	109.5
F1^i—Ti1—C2^i	111.17 (5)	C8—C7—H7	109.5
F1—Ti1—C2^i	133.39 (5)	C6—C7—H7	109.5
C3^i—Ti1—C2^i	34.74 (6)	C9—C8—C7	110.17 (13)
C3—Ti1—C2^i	77.85 (7)	C9—C8—H8A	109.6
C5^i—Ti1—C2^i	56.85 (6)	C7—C8—H8A	109.6
C5—Ti1—C2^i	132.84 (7)	C9—C8—H8B	109.6
C4^i—Ti1—C2^i	57.14 (7)	C7—C8—H8B	109.6
C4—Ti1—C2^i	109.44 (7)	H8A—C8—H8B	108.1
F1^i—Ti1—C2	133.39 (5)	C8—C9—C10	109.11 (13)
F1—Ti1—C2	111.17 (5)	C8—C9—C14	109.21 (13)
C3^i—Ti1—C2	77.85 (7)	C10—C9—C14	109.61 (13)
C3—Ti1—C2	34.74 (6)	C8—C9—H9	109.6
C5^i—Ti1—C2	132.84 (7)	C10—C9—H9	109.6
C5—Ti1—C2	56.85 (6)	C14—C9—H9	109.6
C4^i—Ti1—C2	109.44 (7)	C9—C10—C11	109.86 (12)
C4—Ti1—C2	57.13 (7)	C9—C10—H10A	109.7
C2^i—Ti1—C2	78.70 (8)	C11—C10—H10A	109.7
F1^i—Ti1—C1	126.01 (5)	C9—C10—H10B	109.7
F1—Ti1—C1	80.30 (5)	C11—C10—H10B	109.7
C3^i—Ti1—C1	97.26 (6)	H10A—C10—H10B	108.2
C3—Ti1—C1	57.35 (5)	C12—C11—C10	109.46 (13)
C5^i—Ti1—C1	151.32 (6)	C12—C11—C6	109.98 (12)
C5—Ti1—C1	34.51 (5)	C10—C11—C6	108.82 (13)
C4^i—Ti1—C1	117.11 (6)	C12—C11—H11	109.5
C4—Ti1—C1	57.34 (5)	C10—C11—H11	109.5
C2^i—Ti1—C1	110.47 (6)	C6—C11—H11	109.5
C2—Ti1—C1	34.06 (5)	C13—C12—C11	110.04 (12)
F1^i—Ti1—C1^i	80.30 (5)	C13—C12—H12A	109.7
F1—Ti1—C1^i	126.01 (5)	C11—C12—H12A	109.7
C3^i—Ti1—C1^i	57.35 (5)	C13—C12—H12B	109.7
C3—Ti1—C1^i	97.26 (6)	C11—C12—H12B	109.7
C5^i—Ti1—C1^i	34.51 (5)	H12A—C12—H12B	108.2
C5—Ti1—C1^i	151.32 (6)	C12—C13—C14	109.30 (12)
C4^i—Ti1—C1^i	57.34 (5)	C12—C13—C15	109.19 (12)
C4—Ti1—C1^i	117.11 (6)	C14—C13—C15	109.84 (13)
C2^i—Ti1—C1^i	34.06 (5)	C12—C13—H13	109.5
C2—Ti1—C1^i	110.47 (6)	C14—C13—H13	109.5
C1—Ti1—C1^i	143.94 (8)	C15—C13—H13	109.5
C2—C1—C5	106.67 (14)	C13—C14—C9	109.37 (12)
C2—C1—C6	125.83 (15)	C13—C14—H14A	109.8
C5—C1—C6	127.48 (14)	C9—C14—H14A	109.8
C2—C1—Ti1	72.12 (9)	C13—C14—H14B	109.8
C5—C1—Ti1	71.25 (9)	C9—C14—H14B	109.8
C6—C1—Ti1	120.49 (10)	H14A—C14—H14B	108.2
C1—C2—C3	108.28 (16)	C13—C15—C7	109.56 (12)
C1—C2—Ti1	73.82 (9)	C13—C15—H15A	109.8
C3—C2—Ti1	71.36 (10)	C7—C15—H15A	109.8
C1—C2—H2	125.9	C13—C15—H15B	109.8
C3—C2—H2	125.9	C7—C15—H15B	109.8
Ti1—C2—H2	120.7	H15A—C15—H15B	108.2
C5—C1—C2—C3	0.18 (18)	C1—C6—C7—C8	174.14 (12)
C6—C1—C2—C3	178.61 (14)	C11—C6—C7—C8	−60.66 (15)
Ti1—C1—C2—C3	63.49 (11)	C15—C7—C8—C9	−60.25 (16)
C5—C1—C2—Ti1	−63.31 (11)	C6—C7—C8—C9	60.29 (16)
C6—C1—C2—Ti1	115.12 (14)	C7—C8—C9—C10	−59.57 (16)
C1—C2—C3—C4	1.19 (19)	C7—C8—C9—C14	60.22 (16)
Ti1—C2—C3—C4	66.29 (12)	C8—C9—C10—C11	60.04 (17)
C1—C2—C3—Ti1	−65.09 (11)	C14—C9—C10—C11	−59.50 (17)
C2—C3—C4—C5	−2.10 (19)	C9—C10—C11—C12	59.06 (17)
Ti1—C3—C4—C5	64.26 (12)	C9—C10—C11—C6	−61.16 (16)
C2—C3—C4—Ti1	−66.36 (12)	C1—C6—C11—C12	66.69 (15)
C3—C4—C5—C1	2.23 (19)	C7—C6—C11—C12	−58.67 (15)
Ti1—C4—C5—C1	66.11 (11)	C1—C6—C11—C10	−173.41 (12)
C3—C4—C5—Ti1	−63.88 (12)	C7—C6—C11—C10	61.23 (15)
C2—C1—C5—C4	−1.48 (18)	C10—C11—C12—C13	−59.43 (16)
C6—C1—C5—C4	−179.88 (14)	C6—C11—C12—C13	60.09 (15)
Ti1—C1—C5—C4	−65.37 (11)	C11—C12—C13—C14	60.06 (16)
C2—C1—C5—Ti1	63.89 (11)	C11—C12—C13—C15	−60.11 (15)
C6—C1—C5—Ti1	−114.51 (15)	C12—C13—C14—C9	−60.00 (16)
C2—C1—C6—C7	163.84 (14)	C15—C13—C14—C9	59.77 (16)
C5—C1—C6—C7	−18.0 (2)	C8—C9—C14—C13	−59.55 (16)
Ti1—C1—C6—C7	−106.98 (12)	C10—C9—C14—C13	59.93 (16)
C2—C1—C6—C11	40.7 (2)	C12—C13—C15—C7	59.68 (15)
C5—C1—C6—C11	−141.20 (16)	C14—C13—C15—C7	−60.16 (15)
Ti1—C1—C6—C11	129.86 (11)	C8—C7—C15—C13	59.72 (16)
C1—C6—C7—C15	−66.35 (16)	C6—C7—C15—C13	−59.88 (15)
C11—C6—C7—C15	58.85 (15)

Symmetry code: (i) −x+1, y, −z+1/2.

Bis[η⁵-1-(diphenylmethyl)cyclopentadienyl]dichloridotitanium(IV) (dphcpcl2)

Crystal data

[Ti(C18H15)2Cl2]	Z = 4
Mr = 581.40	F(000) = 1208
Triclinic, P1	Dx = 1.341 Mg m^−3
a = 13.3972 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.0856 (4) Å	Cell parameters from 9958 reflections
c = 17.7073 (8) Å	θ = 3.0–35.1°
α = 104.505 (2)°	µ = 0.51 mm^−1
β = 100.143 (2)°	T = 153 K
γ = 111.257 (1)°	Block, red
V = 2879.95 (18) Å^3	0.49 × 0.42 × 0.26 mm

Data collection

Bruker APEXII CCD diffractometer	19806 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.034
φ and ω scans	θmax = 35.0°, θmin = 2.8°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −20→21
Tmin = 0.789, Tmax = 0.880	k = −22→22
85468 measured reflections	l = −28→28
25208 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: difference Fourier map
wR(F^2) = 0.098	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.045P)^2 + 0.7P] where P = (Fo^2 + 2Fc^2)/3
25208 reflections	(Δ/σ)max = 0.001
703 parameters	Δρmax = 0.50 e Å^−3
0 restraints	Δρmin = −0.32 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.29061 (2)	0.33188 (2)	0.14800 (2)	0.01592 (3)
Cl1	0.29636 (2)	0.26322 (2)	0.25611 (2)	0.02361 (5)
Cl2	0.17476 (2)	0.41132 (2)	0.19161 (2)	0.02263 (5)
C1	0.23622 (8)	0.14500 (7)	0.06657 (6)	0.01807 (16)
C2	0.27852 (9)	0.21183 (8)	0.02179 (6)	0.02015 (17)
H2	0.343976	0.221245	0.004981	0.024*
C3	0.20685 (9)	0.26299 (8)	0.00587 (6)	0.02297 (18)
H3	0.216998	0.313598	−0.022111	0.028*
C4	0.11825 (9)	0.22507 (8)	0.03906 (7)	0.02376 (19)
H4	0.056621	0.243735	0.035787	0.029*
C5	0.13694 (8)	0.15478 (8)	0.07788 (7)	0.02132 (17)
H5	0.091146	0.119602	0.106843	0.026*
C6	0.27956 (8)	0.06946 (7)	0.09276 (6)	0.01811 (16)
H6	0.262364	0.065801	0.144945	0.022*
C7	0.40627 (8)	0.11187 (7)	0.11026 (7)	0.01980 (17)
C8	0.47439 (9)	0.15920 (8)	0.19073 (7)	0.02346 (19)
H8	0.441278	0.160786	0.233996	0.028*
C9	0.59075 (10)	0.20435 (10)	0.20855 (9)	0.0322 (2)
H9	0.636556	0.236498	0.263753	0.039*
C10	0.63959 (10)	0.20238 (10)	0.14590 (10)	0.0388 (3)
H10	0.718919	0.234334	0.158040	0.047*
C11	0.57293 (11)	0.15394 (10)	0.06569 (9)	0.0360 (3)
H11	0.606596	0.152078	0.022719	0.043*
C12	0.45641 (9)	0.10771 (8)	0.04745 (8)	0.0265 (2)
H12	0.411022	0.073296	−0.007858	0.032*
C13	0.21841 (8)	−0.04560 (7)	0.03014 (6)	0.01957 (17)
C14	0.16973 (9)	−0.06800 (9)	−0.05202 (7)	0.02545 (19)
H14	0.170974	−0.010451	−0.071183	0.031*
C15	0.11903 (10)	−0.17434 (10)	−0.10663 (8)	0.0306 (2)
H15	0.085274	−0.189007	−0.162637	0.037*
C16	0.11780 (10)	−0.25876 (9)	−0.07926 (9)	0.0329 (3)
H16	0.084171	−0.331059	−0.116615	0.039*
C17	0.16564 (10)	−0.23740 (8)	0.00248 (9)	0.0311 (2)
H17	0.164756	−0.295082	0.021358	0.037*
C18	0.21514 (9)	−0.13134 (8)	0.05716 (8)	0.0254 (2)
H18	0.246977	−0.117227	0.113383	0.030*
C19	0.40495 (8)	0.51666 (7)	0.15740 (6)	0.01898 (16)
C20	0.43113 (9)	0.44360 (8)	0.10302 (7)	0.02105 (17)
H20	0.419246	0.431514	0.046272	0.025*
C21	0.47840 (9)	0.39105 (8)	0.14770 (7)	0.02397 (19)
H21	0.502533	0.337218	0.126017	0.029*
C22	0.48284 (9)	0.43326 (9)	0.22954 (7)	0.0258 (2)
H22	0.513030	0.414688	0.273384	0.031*
C23	0.43492 (9)	0.50784 (8)	0.23564 (7)	0.02308 (18)
H23	0.424406	0.545803	0.283832	0.028*
C24	0.36424 (8)	0.59787 (7)	0.13886 (6)	0.01944 (16)
H24	0.318665	0.610244	0.176125	0.023*
C25	0.28899 (8)	0.55579 (7)	0.05150 (6)	0.01898 (16)
C26	0.33378 (9)	0.56132 (9)	−0.01343 (7)	0.02559 (19)
H26	0.412776	0.594878	−0.003043	0.031*
C27	0.26414 (11)	0.51830 (10)	−0.09313 (8)	0.0306 (2)
H27	0.295649	0.521688	−0.136973	0.037*
C28	0.14849 (10)	0.47032 (9)	−0.10890 (7)	0.0271 (2)
H28	0.100812	0.440919	−0.163429	0.033*
C29	0.10307 (9)	0.46555 (8)	−0.04487 (7)	0.0255 (2)
H29	0.023998	0.432716	−0.055491	0.031*
C30	0.17260 (9)	0.50858 (8)	0.03493 (7)	0.02226 (18)
H30	0.140656	0.505866	0.078618	0.027*
C31	0.46320 (9)	0.70677 (8)	0.15695 (7)	0.02260 (18)
C32	0.44182 (12)	0.79832 (9)	0.16737 (9)	0.0354 (3)
H32	0.368754	0.792288	0.166992	0.042*
C33	0.52639 (14)	0.89835 (10)	0.17831 (11)	0.0470 (4)
H33	0.510619	0.959932	0.184525	0.056*
C34	0.63333 (14)	0.90824 (10)	0.18014 (9)	0.0437 (3)
H34	0.690928	0.976458	0.187216	0.052*
C35	0.65638 (12)	0.81876 (11)	0.17166 (9)	0.0379 (3)
H35	0.730250	0.825899	0.173997	0.045*
C36	0.57127 (10)	0.71770 (9)	0.15965 (8)	0.0292 (2)
H36	0.587403	0.656304	0.153304	0.035*
Ti2	0.19242 (2)	0.86792 (2)	0.33047 (2)	0.01837 (4)
Cl3	0.16563 (2)	0.71978 (2)	0.21885 (2)	0.02647 (5)
Cl4	0.30284 (3)	0.99977 (2)	0.28535 (2)	0.02862 (6)
C37	0.25260 (9)	0.76623 (8)	0.40640 (6)	0.02114 (17)
C38	0.34699 (9)	0.83105 (9)	0.38691 (8)	0.0268 (2)
H38	0.385106	0.804662	0.352574	0.032*
C39	0.37423 (10)	0.94077 (9)	0.42711 (8)	0.0321 (2)
H39	0.435427	1.001140	0.426123	0.039*
C40	0.29537 (11)	0.94579 (8)	0.46902 (7)	0.0311 (2)
H40	0.292232	1.009879	0.499766	0.037*
C41	0.22115 (11)	0.83761 (8)	0.45705 (7)	0.0261 (2)
H41	0.160506	0.816963	0.479480	0.031*
C42	0.20623 (8)	0.64467 (7)	0.38408 (6)	0.01944 (16)
H42	0.212754	0.614941	0.328567	0.023*
C43	0.08274 (9)	0.59212 (7)	0.37901 (6)	0.02034 (17)
C44	0.04648 (10)	0.60600 (9)	0.44867 (7)	0.0273 (2)
H44	0.100044	0.645876	0.501024	0.033*
C45	−0.06725 (11)	0.56204 (11)	0.44211 (9)	0.0353 (3)
H45	−0.091005	0.573885	0.489720	0.042*
C46	−0.14591 (11)	0.50100 (11)	0.36625 (10)	0.0372 (3)
H46	−0.223582	0.471386	0.361742	0.045*
C47	−0.11096 (10)	0.48333 (10)	0.29709 (9)	0.0318 (2)
H47	−0.164611	0.439718	0.245215	0.038*
C48	0.00275 (9)	0.52936 (8)	0.30337 (7)	0.02401 (19)
H48	0.025951	0.517793	0.255483	0.029*
C49	0.27813 (8)	0.61505 (8)	0.44328 (6)	0.02019 (17)
C50	0.27827 (10)	0.51328 (9)	0.41596 (7)	0.0269 (2)
H50	0.234823	0.465244	0.362078	0.032*
C51	0.34137 (12)	0.48123 (10)	0.46675 (9)	0.0341 (3)
H51	0.339906	0.411279	0.447580	0.041*
C52	0.40591 (11)	0.55057 (11)	0.54469 (8)	0.0336 (3)
H52	0.449222	0.528716	0.579139	0.040*
C53	0.40737 (11)	0.65236 (11)	0.57261 (8)	0.0308 (2)
H53	0.452250	0.700585	0.626160	0.037*
C54	0.34304 (10)	0.68417 (9)	0.52222 (7)	0.0264 (2)
H54	0.343617	0.753651	0.542032	0.032*
C55	0.08781 (9)	0.97916 (7)	0.34181 (7)	0.02247 (18)
C56	0.04888 (10)	0.90958 (9)	0.25933 (8)	0.0316 (2)
H56	0.055941	0.931898	0.213406	0.038*
C57	−0.00192 (10)	0.80199 (9)	0.25708 (10)	0.0396 (3)
H57	−0.037564	0.739395	0.209173	0.047*
C58	0.00882 (10)	0.80250 (9)	0.33754 (10)	0.0356 (3)
H58	−0.015472	0.740714	0.353961	0.043*
C59	0.06286 (10)	0.91276 (8)	0.38982 (8)	0.0276 (2)
H59	0.079385	0.937509	0.447586	0.033*
C60	0.13390 (8)	1.10133 (7)	0.36897 (7)	0.02052 (17)
H60	0.178400	1.125486	0.332049	0.025*
C61	0.21234 (8)	1.15655 (7)	0.45574 (7)	0.02074 (17)
C62	0.32814 (9)	1.20447 (8)	0.46954 (7)	0.02492 (19)
H62	0.357399	1.206595	0.424555	0.030*
C63	0.40100 (10)	1.24899 (10)	0.54806 (8)	0.0326 (2)
H63	0.479648	1.281904	0.556599	0.039*
C64	0.35924 (12)	1.24559 (11)	0.61440 (9)	0.0372 (3)
H64	0.409128	1.273779	0.668077	0.045*
C65	0.24451 (12)	1.20086 (11)	0.60164 (8)	0.0371 (3)
H65	0.215519	1.199696	0.646815	0.044*
C66	0.17157 (10)	1.15765 (9)	0.52299 (8)	0.0296 (2)
H66	0.092956	1.128494	0.514940	0.035*
C67	0.03739 (9)	1.13522 (8)	0.35795 (7)	0.02242 (18)
C68	−0.06807 (10)	1.07429 (9)	0.36219 (8)	0.0301 (2)
H68	−0.083406	1.006948	0.370474	0.036*
C69	−0.15184 (11)	1.11120 (12)	0.35436 (9)	0.0362 (3)
H69	−0.223835	1.068802	0.357085	0.043*
C70	−0.12998 (12)	1.20969 (12)	0.34261 (8)	0.0397 (3)
H70	−0.186614	1.235209	0.337810	0.048*
C71	−0.02550 (13)	1.27040 (11)	0.33794 (9)	0.0390 (3)
H71	−0.010365	1.337803	0.329803	0.047*
C72	0.05788 (11)	1.23339 (9)	0.34508 (8)	0.0299 (2)
H72	0.129233	1.275357	0.341150	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.01647 (7)	0.01670 (6)	0.01635 (8)	0.00771 (5)	0.00667 (6)	0.00631 (5)
Cl1	0.03104 (12)	0.02450 (10)	0.02098 (11)	0.01336 (9)	0.01181 (10)	0.01188 (8)
Cl2	0.02369 (11)	0.02311 (9)	0.02458 (12)	0.01298 (8)	0.01108 (9)	0.00659 (8)
C1	0.0174 (4)	0.0173 (3)	0.0192 (4)	0.0079 (3)	0.0060 (3)	0.0044 (3)
C2	0.0238 (4)	0.0215 (4)	0.0180 (4)	0.0121 (3)	0.0085 (4)	0.0061 (3)
C3	0.0284 (5)	0.0251 (4)	0.0182 (4)	0.0154 (4)	0.0056 (4)	0.0068 (3)
C4	0.0203 (4)	0.0251 (4)	0.0236 (5)	0.0122 (4)	0.0026 (4)	0.0037 (4)
C5	0.0165 (4)	0.0202 (4)	0.0254 (5)	0.0074 (3)	0.0066 (4)	0.0051 (3)
C6	0.0173 (4)	0.0165 (3)	0.0206 (4)	0.0072 (3)	0.0065 (3)	0.0057 (3)
C7	0.0179 (4)	0.0163 (3)	0.0262 (5)	0.0083 (3)	0.0075 (4)	0.0067 (3)
C8	0.0189 (4)	0.0225 (4)	0.0281 (5)	0.0091 (3)	0.0054 (4)	0.0080 (4)
C9	0.0192 (5)	0.0308 (5)	0.0393 (7)	0.0105 (4)	0.0022 (5)	0.0045 (5)
C10	0.0186 (5)	0.0316 (5)	0.0580 (9)	0.0093 (4)	0.0132 (6)	0.0030 (5)
C11	0.0282 (6)	0.0309 (5)	0.0493 (8)	0.0126 (4)	0.0235 (6)	0.0059 (5)
C12	0.0240 (5)	0.0245 (4)	0.0321 (6)	0.0114 (4)	0.0140 (4)	0.0058 (4)
C13	0.0171 (4)	0.0175 (3)	0.0231 (5)	0.0073 (3)	0.0073 (4)	0.0045 (3)
C14	0.0245 (5)	0.0253 (4)	0.0238 (5)	0.0095 (4)	0.0075 (4)	0.0054 (4)
C15	0.0251 (5)	0.0323 (5)	0.0248 (6)	0.0097 (4)	0.0059 (4)	−0.0011 (4)
C16	0.0214 (5)	0.0229 (4)	0.0424 (7)	0.0065 (4)	0.0103 (5)	−0.0044 (4)
C17	0.0261 (5)	0.0182 (4)	0.0456 (7)	0.0091 (4)	0.0101 (5)	0.0061 (4)
C18	0.0247 (5)	0.0189 (4)	0.0312 (6)	0.0094 (4)	0.0067 (4)	0.0073 (4)
C19	0.0174 (4)	0.0178 (3)	0.0200 (4)	0.0054 (3)	0.0048 (3)	0.0075 (3)
C20	0.0207 (4)	0.0215 (4)	0.0249 (5)	0.0093 (3)	0.0106 (4)	0.0113 (3)
C21	0.0178 (4)	0.0239 (4)	0.0350 (6)	0.0099 (3)	0.0097 (4)	0.0149 (4)
C22	0.0191 (4)	0.0264 (4)	0.0292 (6)	0.0066 (4)	0.0009 (4)	0.0140 (4)
C23	0.0219 (4)	0.0205 (4)	0.0210 (5)	0.0049 (3)	0.0019 (4)	0.0069 (3)
C24	0.0200 (4)	0.0173 (3)	0.0201 (4)	0.0073 (3)	0.0054 (4)	0.0063 (3)
C25	0.0192 (4)	0.0166 (3)	0.0203 (4)	0.0074 (3)	0.0041 (3)	0.0065 (3)
C26	0.0199 (4)	0.0294 (4)	0.0231 (5)	0.0058 (4)	0.0051 (4)	0.0100 (4)
C27	0.0292 (6)	0.0356 (5)	0.0217 (5)	0.0085 (4)	0.0064 (4)	0.0105 (4)
C28	0.0269 (5)	0.0240 (4)	0.0234 (5)	0.0071 (4)	0.0000 (4)	0.0076 (4)
C29	0.0200 (4)	0.0231 (4)	0.0300 (6)	0.0077 (4)	0.0022 (4)	0.0097 (4)
C30	0.0198 (4)	0.0223 (4)	0.0265 (5)	0.0098 (3)	0.0070 (4)	0.0098 (4)
C31	0.0249 (5)	0.0182 (3)	0.0192 (5)	0.0053 (3)	0.0031 (4)	0.0058 (3)
C32	0.0350 (6)	0.0200 (4)	0.0444 (8)	0.0091 (4)	0.0048 (6)	0.0090 (4)
C33	0.0538 (9)	0.0193 (4)	0.0548 (10)	0.0066 (5)	0.0062 (7)	0.0115 (5)
C34	0.0472 (8)	0.0261 (5)	0.0331 (7)	−0.0069 (5)	0.0045 (6)	0.0089 (5)
C35	0.0286 (6)	0.0363 (6)	0.0305 (7)	−0.0029 (5)	0.0061 (5)	0.0090 (5)
C36	0.0248 (5)	0.0261 (4)	0.0290 (6)	0.0040 (4)	0.0064 (4)	0.0081 (4)
Ti2	0.01947 (8)	0.01667 (6)	0.01885 (8)	0.00727 (6)	0.00590 (6)	0.00638 (6)
Cl3	0.03557 (14)	0.02405 (10)	0.02097 (12)	0.01482 (10)	0.00929 (10)	0.00585 (8)
Cl4	0.03516 (14)	0.02624 (10)	0.03010 (14)	0.01201 (10)	0.01561 (11)	0.01628 (10)
C37	0.0225 (4)	0.0197 (4)	0.0203 (5)	0.0078 (3)	0.0043 (4)	0.0086 (3)
C38	0.0202 (4)	0.0283 (4)	0.0322 (6)	0.0085 (4)	0.0048 (4)	0.0160 (4)
C39	0.0238 (5)	0.0251 (4)	0.0364 (7)	0.0016 (4)	−0.0037 (5)	0.0147 (4)
C40	0.0413 (7)	0.0191 (4)	0.0226 (5)	0.0077 (4)	−0.0007 (5)	0.0053 (4)
C41	0.0375 (6)	0.0209 (4)	0.0209 (5)	0.0119 (4)	0.0102 (4)	0.0085 (3)
C42	0.0218 (4)	0.0185 (3)	0.0185 (4)	0.0089 (3)	0.0051 (4)	0.0072 (3)
C43	0.0217 (4)	0.0187 (3)	0.0229 (5)	0.0090 (3)	0.0064 (4)	0.0104 (3)
C44	0.0299 (5)	0.0284 (4)	0.0251 (5)	0.0107 (4)	0.0106 (4)	0.0124 (4)
C45	0.0342 (6)	0.0420 (6)	0.0397 (7)	0.0161 (5)	0.0209 (6)	0.0236 (6)
C46	0.0247 (5)	0.0426 (6)	0.0505 (8)	0.0117 (5)	0.0145 (6)	0.0279 (6)
C47	0.0235 (5)	0.0300 (5)	0.0365 (7)	0.0060 (4)	0.0020 (5)	0.0156 (5)
C48	0.0243 (5)	0.0222 (4)	0.0252 (5)	0.0093 (4)	0.0050 (4)	0.0101 (4)
C49	0.0202 (4)	0.0225 (4)	0.0200 (4)	0.0097 (3)	0.0066 (4)	0.0094 (3)
C50	0.0302 (5)	0.0239 (4)	0.0266 (5)	0.0135 (4)	0.0037 (4)	0.0088 (4)
C51	0.0407 (7)	0.0344 (5)	0.0349 (7)	0.0239 (5)	0.0074 (5)	0.0152 (5)
C52	0.0335 (6)	0.0487 (7)	0.0309 (6)	0.0255 (6)	0.0092 (5)	0.0216 (5)
C53	0.0295 (6)	0.0420 (6)	0.0209 (5)	0.0167 (5)	0.0046 (4)	0.0107 (4)
C54	0.0288 (5)	0.0292 (4)	0.0209 (5)	0.0136 (4)	0.0053 (4)	0.0074 (4)
C55	0.0201 (4)	0.0180 (3)	0.0278 (5)	0.0084 (3)	0.0063 (4)	0.0054 (3)
C56	0.0308 (6)	0.0282 (5)	0.0291 (6)	0.0171 (4)	−0.0028 (5)	0.0003 (4)
C57	0.0237 (5)	0.0224 (4)	0.0539 (9)	0.0097 (4)	−0.0056 (5)	−0.0049 (5)
C58	0.0218 (5)	0.0181 (4)	0.0640 (9)	0.0066 (4)	0.0153 (6)	0.0106 (5)
C59	0.0258 (5)	0.0206 (4)	0.0404 (7)	0.0103 (4)	0.0176 (5)	0.0112 (4)
C60	0.0205 (4)	0.0174 (3)	0.0238 (5)	0.0076 (3)	0.0079 (4)	0.0069 (3)
C61	0.0198 (4)	0.0164 (3)	0.0236 (5)	0.0055 (3)	0.0066 (4)	0.0063 (3)
C62	0.0213 (4)	0.0211 (4)	0.0289 (5)	0.0049 (3)	0.0085 (4)	0.0084 (4)
C63	0.0216 (5)	0.0293 (5)	0.0339 (7)	0.0011 (4)	0.0033 (5)	0.0076 (4)
C64	0.0310 (6)	0.0355 (6)	0.0265 (6)	0.0011 (5)	0.0011 (5)	0.0055 (5)
C65	0.0345 (6)	0.0386 (6)	0.0250 (6)	0.0041 (5)	0.0101 (5)	0.0059 (5)
C66	0.0239 (5)	0.0300 (5)	0.0270 (6)	0.0048 (4)	0.0096 (4)	0.0060 (4)
C67	0.0232 (5)	0.0205 (4)	0.0219 (5)	0.0102 (3)	0.0048 (4)	0.0044 (3)
C68	0.0238 (5)	0.0297 (5)	0.0339 (6)	0.0106 (4)	0.0081 (5)	0.0079 (4)
C69	0.0251 (5)	0.0475 (7)	0.0306 (6)	0.0174 (5)	0.0051 (5)	0.0037 (5)
C70	0.0394 (7)	0.0538 (7)	0.0280 (6)	0.0334 (6)	0.0010 (5)	0.0035 (5)
C71	0.0494 (8)	0.0377 (6)	0.0382 (7)	0.0298 (6)	0.0079 (6)	0.0130 (5)
C72	0.0337 (6)	0.0255 (4)	0.0336 (6)	0.0158 (4)	0.0084 (5)	0.0115 (4)

Geometric parameters (Å, º)

Ti1—Cl2	2.3464 (3)	Ti2—C58	2.3319 (12)
Ti1—C21	2.3475 (10)	Ti2—Cl4	2.3331 (3)
Ti1—C3	2.3509 (11)	Ti2—C40	2.3425 (12)
Ti1—Cl1	2.3528 (3)	Ti2—Cl3	2.3516 (3)
Ti1—C2	2.3792 (10)	Ti2—C59	2.3709 (11)
Ti1—C20	2.3796 (10)	Ti2—C41	2.3768 (11)
Ti1—C22	2.3973 (11)	Ti2—C39	2.3988 (12)
Ti1—C4	2.4031 (11)	Ti2—C57	2.4043 (12)
Ti1—C5	2.4139 (10)	Ti2—C38	2.4223 (11)
Ti1—C23	2.4148 (10)	Ti2—C37	2.4351 (10)
Ti1—C1	2.4242 (9)	Ti2—C56	2.4423 (11)
Ti1—C19	2.4394 (9)	Ti2—C55	2.4481 (9)
C1—C2	1.4076 (14)	C37—C41	1.4076 (14)
C1—C5	1.4287 (13)	C37—C38	1.4235 (15)
C1—C6	1.5115 (12)	C37—C42	1.5090 (13)
C2—C3	1.4244 (13)	C38—C39	1.4059 (16)
C2—H2	0.9500	C38—H38	0.9500
C3—C4	1.4081 (16)	C39—C40	1.406 (2)
C3—H3	0.9500	C39—H39	0.9500
C4—C5	1.4056 (15)	C40—C41	1.4216 (15)
C4—H4	0.9500	C40—H40	0.9500
C5—H5	0.9500	C41—H41	0.9500
C6—C7	1.5236 (14)	C42—C43	1.5229 (14)
C6—C13	1.5311 (13)	C42—C49	1.5348 (14)
C6—H6	1.0000	C42—H42	1.0000
C7—C8	1.3901 (16)	C43—C48	1.3923 (15)
C7—C12	1.3968 (15)	C43—C44	1.3981 (16)
C8—C9	1.3934 (15)	C44—C45	1.3913 (18)
C8—H8	0.9500	C44—H44	0.9500
C9—C10	1.383 (2)	C45—C46	1.386 (2)
C9—H9	0.9500	C45—H45	0.9500
C10—C11	1.381 (2)	C46—C47	1.384 (2)
C10—H10	0.9500	C46—H46	0.9500
C11—C12	1.3947 (17)	C47—C48	1.3933 (16)
C11—H11	0.9500	C47—H47	0.9500
C12—H12	0.9500	C48—H48	0.9500
C13—C14	1.3886 (16)	C49—C54	1.3908 (16)
C13—C18	1.3956 (14)	C49—C50	1.3942 (13)
C14—C15	1.3948 (15)	C50—C51	1.3927 (16)
C14—H14	0.9500	C50—H50	0.9500
C15—C16	1.3879 (19)	C51—C52	1.378 (2)
C15—H15	0.9500	C51—H51	0.9500
C16—C17	1.383 (2)	C52—C53	1.3863 (18)
C16—H16	0.9500	C52—H52	0.9500
C17—C18	1.3928 (15)	C53—C54	1.3960 (16)
C17—H17	0.9500	C53—H53	0.9500
C18—H18	0.9500	C54—H54	0.9500
C19—C20	1.4119 (14)	C55—C59	1.4074 (16)
C19—C23	1.4220 (15)	C55—C56	1.4177 (16)
C19—C24	1.5137 (13)	C55—C60	1.5115 (13)
C20—C21	1.4254 (14)	C56—C57	1.4049 (18)
C20—H20	0.9500	C56—H56	0.9500
C21—C22	1.4034 (17)	C57—C58	1.404 (2)
C21—H21	0.9500	C57—H57	0.9500
C22—C23	1.4085 (14)	C58—C59	1.4219 (16)
C22—H22	0.9500	C58—H58	0.9500
C23—H23	0.9500	C59—H59	0.9500
C24—C25	1.5227 (14)	C60—C61	1.5199 (15)
C24—C31	1.5307 (14)	C60—C67	1.5307 (14)
C24—H24	1.0000	C60—H60	1.0000
C25—C26	1.3935 (15)	C61—C66	1.3936 (16)
C25—C30	1.3961 (14)	C61—C62	1.3953 (15)
C26—C27	1.3883 (17)	C62—C63	1.3858 (18)
C26—H26	0.9500	C62—H62	0.9500
C27—C28	1.3889 (17)	C63—C64	1.391 (2)
C27—H27	0.9500	C63—H63	0.9500
C28—C29	1.3827 (17)	C64—C65	1.384 (2)
C28—H28	0.9500	C64—H64	0.9500
C29—C30	1.3891 (16)	C65—C66	1.3891 (19)
C29—H29	0.9500	C65—H65	0.9500
C30—H30	0.9500	C66—H66	0.9500
C31—C36	1.3902 (16)	C67—C68	1.3888 (16)
C31—C32	1.3952 (15)	C67—C72	1.3943 (14)
C32—C33	1.3910 (18)	C68—C69	1.3976 (17)
C32—H32	0.9500	C68—H68	0.9500
C33—C34	1.382 (2)	C69—C70	1.387 (2)
C33—H33	0.9500	C69—H69	0.9500
C34—C35	1.382 (2)	C70—C71	1.381 (2)
C34—H34	0.9500	C70—H70	0.9500
C35—C36	1.3992 (17)	C71—C72	1.3932 (17)
C35—H35	0.9500	C71—H71	0.9500
C36—H36	0.9500	C72—H72	0.9500
Cl2—Ti1—C21	137.04 (3)	C58—Ti2—Cl4	136.11 (3)
Cl2—Ti1—C3	100.66 (3)	C58—Ti2—C40	101.54 (5)
C21—Ti1—C3	97.88 (4)	Cl4—Ti2—C40	98.06 (3)
Cl2—Ti1—Cl1	91.405 (11)	C58—Ti2—Cl3	96.93 (3)
C21—Ti1—Cl1	100.56 (3)	Cl4—Ti2—Cl3	95.228 (12)
C3—Ti1—Cl1	137.29 (3)	C40—Ti2—Cl3	136.36 (3)
Cl2—Ti1—C2	134.14 (3)	C58—Ti2—C59	35.19 (4)
C21—Ti1—C2	77.17 (4)	Cl4—Ti2—C59	114.40 (3)
C3—Ti1—C2	35.04 (3)	C40—Ti2—C59	78.90 (5)
Cl1—Ti1—C2	114.38 (2)	Cl3—Ti2—C59	131.28 (3)
Cl2—Ti1—C20	113.30 (2)	C58—Ti2—C41	79.94 (5)
C21—Ti1—C20	35.09 (3)	Cl4—Ti2—C41	131.89 (3)
C3—Ti1—C20	78.21 (4)	C40—Ti2—C41	35.05 (4)
Cl1—Ti1—C20	133.54 (3)	Cl3—Ti2—C41	113.25 (3)
C2—Ti1—C20	76.50 (4)	C59—Ti2—C41	75.27 (4)
Cl2—Ti1—C22	112.60 (3)	C58—Ti2—C39	134.83 (5)
C21—Ti1—C22	34.39 (4)	Cl4—Ti2—C39	77.01 (3)
C3—Ti1—C22	131.64 (4)	C40—Ti2—C39	34.47 (5)
Cl1—Ti1—C22	77.49 (3)	Cl3—Ti2—C39	111.45 (3)
C2—Ti1—C22	109.78 (4)	C59—Ti2—C39	112.34 (5)
C20—Ti1—C22	57.09 (4)	C41—Ti2—C39	57.08 (4)
Cl2—Ti1—C4	78.55 (2)	C58—Ti2—C57	34.46 (6)
C21—Ti1—C4	131.39 (4)	Cl4—Ti2—C57	109.75 (4)
C3—Ti1—C4	34.44 (4)	C40—Ti2—C57	134.25 (5)
Cl1—Ti1—C4	112.07 (3)	Cl3—Ti2—C57	77.51 (3)
C2—Ti1—C4	57.14 (3)	C59—Ti2—C57	56.89 (5)
C20—Ti1—C4	111.10 (4)	C41—Ti2—C57	113.66 (5)
C22—Ti1—C4	165.77 (4)	C39—Ti2—C57	168.71 (5)
Cl2—Ti1—C5	93.56 (2)	C58—Ti2—C38	129.95 (4)
C21—Ti1—C5	128.80 (4)	Cl4—Ti2—C38	93.58 (3)
C3—Ti1—C5	57.08 (4)	C40—Ti2—C38	57.10 (4)
Cl1—Ti1—C5	81.59 (3)	Cl3—Ti2—C38	80.78 (3)
C2—Ti1—C5	56.74 (4)	C59—Ti2—C38	131.06 (5)
C20—Ti1—C5	131.70 (4)	C41—Ti2—C38	56.65 (4)
C22—Ti1—C5	146.56 (3)	C39—Ti2—C38	33.91 (4)
C4—Ti1—C5	33.93 (4)	C57—Ti2—C38	149.26 (4)
Cl2—Ti1—C23	81.59 (3)	C58—Ti2—C37	95.89 (4)
C21—Ti1—C23	57.20 (4)	Cl4—Ti2—C37	127.59 (3)
C3—Ti1—C23	130.52 (4)	C40—Ti2—C37	57.43 (4)
Cl1—Ti1—C23	91.55 (3)	Cl3—Ti2—C37	81.72 (3)
C2—Ti1—C23	131.30 (4)	C59—Ti2—C37	105.58 (4)
C20—Ti1—C23	56.77 (4)	C41—Ti2—C37	33.99 (4)
C22—Ti1—C23	34.04 (4)	C39—Ti2—C37	56.68 (4)
C4—Ti1—C23	149.25 (3)	C57—Ti2—C37	120.25 (4)
C5—Ti1—C23	171.53 (4)	C38—Ti2—C37	34.08 (4)
Cl2—Ti1—C1	127.91 (2)	C58—Ti2—C56	57.02 (5)
C21—Ti1—C1	94.66 (3)	Cl4—Ti2—C56	79.97 (4)
C3—Ti1—C1	57.58 (3)	C40—Ti2—C56	127.79 (4)
Cl1—Ti1—C1	82.70 (2)	Cl3—Ti2—C56	95.39 (3)
C2—Ti1—C1	34.06 (3)	C59—Ti2—C56	56.33 (5)
C20—Ti1—C1	107.50 (3)	C41—Ti2—C56	131.07 (5)
C22—Ti1—C1	116.31 (3)	C39—Ti2—C56	145.85 (4)
C4—Ti1—C1	56.99 (3)	C57—Ti2—C56	33.69 (4)
C5—Ti1—C1	34.35 (3)	C38—Ti2—C56	172.22 (5)
C23—Ti1—C1	149.86 (3)	C37—Ti2—C56	152.40 (4)
Cl2—Ti1—C19	82.03 (2)	C58—Ti2—C55	57.44 (4)
C21—Ti1—C19	57.44 (3)	Cl4—Ti2—C55	82.45 (3)
C3—Ti1—C19	96.74 (4)	C40—Ti2—C55	94.09 (4)
Cl1—Ti1—C19	125.61 (3)	Cl3—Ti2—C55	128.88 (3)
C2—Ti1—C19	108.01 (3)	C59—Ti2—C55	33.91 (4)
C20—Ti1—C19	34.04 (3)	C41—Ti2—C55	105.06 (4)
C22—Ti1—C19	56.67 (3)	C39—Ti2—C55	117.50 (4)
C4—Ti1—C19	119.11 (4)	C57—Ti2—C55	56.27 (4)
C5—Ti1—C19	152.36 (4)	C38—Ti2—C55	150.24 (4)
C23—Ti1—C19	34.06 (3)	C37—Ti2—C55	138.17 (4)
C1—Ti1—C19	141.03 (3)	C56—Ti2—C55	33.70 (4)
C2—C1—C5	106.85 (8)	C41—C37—C38	107.10 (9)
C2—C1—C6	127.86 (8)	C41—C37—C42	127.62 (9)
C5—C1—C6	125.12 (9)	C38—C37—C42	124.91 (9)
C2—C1—Ti1	71.22 (5)	C41—C37—Ti2	70.73 (6)
C5—C1—Ti1	72.43 (5)	C38—C37—Ti2	72.46 (6)
C6—C1—Ti1	125.17 (7)	C42—C37—Ti2	127.49 (7)
C1—C2—C3	108.64 (9)	C39—C38—C37	108.41 (11)
C1—C2—Ti1	74.72 (5)	C39—C38—Ti2	72.13 (6)
C3—C2—Ti1	71.39 (6)	C37—C38—Ti2	73.45 (6)
C1—C2—H2	125.7	C39—C38—H38	125.8
C3—C2—H2	125.7	C37—C38—H38	125.8
Ti1—C2—H2	120.0	Ti2—C38—H38	120.4
C4—C3—C2	107.70 (9)	C40—C39—C38	108.26 (10)
C4—C3—Ti1	74.81 (6)	C40—C39—Ti2	70.57 (7)
C2—C3—Ti1	73.56 (6)	C38—C39—Ti2	73.96 (7)
C4—C3—H3	126.1	C40—C39—H39	125.9
C2—C3—H3	126.1	C38—C39—H39	125.9
Ti1—C3—H3	117.5	Ti2—C39—H39	121.3
C5—C4—C3	108.06 (8)	C39—C40—C41	107.62 (10)
C5—C4—Ti1	73.46 (6)	C39—C40—Ti2	74.96 (7)
C3—C4—Ti1	70.76 (6)	C41—C40—Ti2	73.79 (7)
C5—C4—H4	126.0	C39—C40—H40	126.2
C3—C4—H4	126.0	C41—C40—H40	126.2
Ti1—C4—H4	121.5	Ti2—C40—H40	117.1
C4—C5—C1	108.69 (9)	C37—C41—C40	108.55 (11)
C4—C5—Ti1	72.61 (6)	C37—C41—Ti2	75.28 (6)
C1—C5—Ti1	73.22 (5)	C40—C41—Ti2	71.15 (6)
C4—C5—H5	125.7	C37—C41—H41	125.7
C1—C5—H5	125.7	C40—C41—H41	125.7
Ti1—C5—H5	120.3	Ti2—C41—H41	119.6
C1—C6—C7	112.08 (7)	C37—C42—C43	113.06 (8)
C1—C6—C13	111.09 (8)	C37—C42—C49	110.09 (8)
C7—C6—C13	111.63 (7)	C43—C42—C49	111.72 (8)
C1—C6—H6	107.2	C37—C42—H42	107.2
C7—C6—H6	107.2	C43—C42—H42	107.2
C13—C6—H6	107.2	C49—C42—H42	107.2
C8—C7—C12	118.86 (10)	C48—C43—C44	118.44 (10)
C8—C7—C6	119.42 (9)	C48—C43—C42	119.82 (9)
C12—C7—C6	121.69 (10)	C44—C43—C42	121.73 (10)
C7—C8—C9	120.65 (11)	C45—C44—C43	120.69 (12)
C7—C8—H8	119.7	C45—C44—H44	119.7
C9—C8—H8	119.7	C43—C44—H44	119.7
C10—C9—C8	120.02 (12)	C46—C45—C44	120.12 (12)
C10—C9—H9	120.0	C46—C45—H45	119.9
C8—C9—H9	120.0	C44—C45—H45	119.9
C11—C10—C9	119.93 (11)	C47—C46—C45	119.78 (12)
C11—C10—H10	120.0	C47—C46—H46	120.1
C9—C10—H10	120.0	C45—C46—H46	120.1
C10—C11—C12	120.32 (12)	C46—C47—C48	120.15 (12)
C10—C11—H11	119.8	C46—C47—H47	119.9
C12—C11—H11	119.8	C48—C47—H47	119.9
C11—C12—C7	120.18 (12)	C43—C48—C47	120.75 (11)
C11—C12—H12	119.9	C43—C48—H48	119.6
C7—C12—H12	119.9	C47—C48—H48	119.6
C14—C13—C18	118.86 (9)	C54—C49—C50	118.51 (9)
C14—C13—C6	123.27 (9)	C54—C49—C42	123.59 (9)
C18—C13—C6	117.83 (9)	C50—C49—C42	117.90 (9)
C13—C14—C15	120.51 (11)	C51—C50—C49	120.77 (11)
C13—C14—H14	119.7	C51—C50—H50	119.6
C15—C14—H14	119.7	C49—C50—H50	119.6
C16—C15—C14	120.10 (12)	C52—C51—C50	120.26 (11)
C16—C15—H15	119.9	C52—C51—H51	119.9
C14—C15—H15	119.9	C50—C51—H51	119.9
C17—C16—C15	119.85 (10)	C51—C52—C53	119.71 (11)
C17—C16—H16	120.1	C51—C52—H52	120.1
C15—C16—H16	120.1	C53—C52—H52	120.1
C16—C17—C18	120.02 (11)	C52—C53—C54	120.16 (12)
C16—C17—H17	120.0	C52—C53—H53	119.9
C18—C17—H17	120.0	C54—C53—H53	119.9
C17—C18—C13	120.64 (11)	C49—C54—C53	120.58 (10)
C17—C18—H18	119.7	C49—C54—H54	119.7
C13—C18—H18	119.7	C53—C54—H54	119.7
C20—C19—C23	107.09 (8)	C59—C55—C56	107.13 (9)
C20—C19—C24	126.86 (9)	C59—C55—C60	127.92 (10)
C23—C19—C24	125.76 (9)	C56—C55—C60	124.56 (10)
C20—C19—Ti1	70.66 (5)	C59—C55—Ti2	70.03 (6)
C23—C19—Ti1	72.02 (5)	C56—C55—Ti2	72.92 (6)
C24—C19—Ti1	127.29 (7)	C60—C55—Ti2	127.90 (7)
C19—C20—C21	108.43 (10)	C57—C56—C55	108.35 (12)
C19—C20—Ti1	75.30 (6)	C57—C56—Ti2	71.67 (7)
C21—C20—Ti1	71.22 (6)	C55—C56—Ti2	73.37 (6)
C19—C20—H20	125.8	C57—C56—H56	125.8
C21—C20—H20	125.8	C55—C56—H56	125.8
Ti1—C20—H20	119.5	Ti2—C56—H56	120.9
C22—C21—C20	107.59 (9)	C58—C57—C56	108.56 (11)
C22—C21—Ti1	74.75 (6)	C58—C57—Ti2	69.95 (7)
C20—C21—Ti1	73.68 (6)	C56—C57—Ti2	74.64 (7)
C22—C21—H21	126.2	C58—C57—H57	125.7
C20—C21—H21	126.2	C56—C57—H57	125.7
Ti1—C21—H21	117.4	Ti2—C57—H57	121.4
C21—C22—C23	108.40 (9)	C57—C58—C59	107.19 (11)
C21—C22—Ti1	70.86 (6)	C57—C58—Ti2	75.60 (7)
C23—C22—Ti1	73.66 (6)	C59—C58—Ti2	73.91 (6)
C21—C22—H22	125.8	C57—C58—H58	126.4
C23—C22—H22	125.8	C59—C58—H58	126.4
Ti1—C22—H22	121.4	Ti2—C58—H58	116.3
C22—C23—C19	108.42 (10)	C55—C59—C58	108.70 (12)
C22—C23—Ti1	72.30 (6)	C55—C59—Ti2	76.05 (6)
C19—C23—Ti1	73.92 (6)	C58—C59—Ti2	70.91 (6)
C22—C23—H23	125.8	C55—C59—H59	125.6
C19—C23—H23	125.8	C58—C59—H59	125.6
Ti1—C23—H23	119.8	Ti2—C59—H59	119.2
C19—C24—C25	112.13 (7)	C55—C60—C61	112.64 (8)
C19—C24—C31	110.77 (8)	C55—C60—C67	109.87 (8)
C25—C24—C31	111.01 (8)	C61—C60—C67	111.80 (8)
C19—C24—H24	107.6	C55—C60—H60	107.4
C25—C24—H24	107.6	C61—C60—H60	107.4
C31—C24—H24	107.6	C67—C60—H60	107.4
C26—C25—C30	118.62 (10)	C66—C61—C62	118.40 (10)
C26—C25—C24	121.34 (9)	C66—C61—C60	121.46 (9)
C30—C25—C24	120.03 (9)	C62—C61—C60	120.10 (9)
C27—C26—C25	120.68 (10)	C63—C62—C61	120.82 (11)
C27—C26—H26	119.7	C63—C62—H62	119.6
C25—C26—H26	119.7	C61—C62—H62	119.6
C26—C27—C28	120.13 (11)	C62—C63—C64	120.15 (11)
C26—C27—H27	119.9	C62—C63—H63	119.9
C28—C27—H27	119.9	C64—C63—H63	119.9
C29—C28—C27	119.70 (11)	C65—C64—C63	119.52 (12)
C29—C28—H28	120.2	C65—C64—H64	120.2
C27—C28—H28	120.2	C63—C64—H64	120.2
C28—C29—C30	120.27 (10)	C64—C65—C66	120.23 (12)
C28—C29—H29	119.9	C64—C65—H65	119.9
C30—C29—H29	119.9	C66—C65—H65	119.9
C29—C30—C25	120.59 (10)	C65—C66—C61	120.80 (11)
C29—C30—H30	119.7	C65—C66—H66	119.6
C25—C30—H30	119.7	C61—C66—H66	119.6
C36—C31—C32	118.84 (10)	C68—C67—C72	118.81 (10)
C36—C31—C24	123.30 (9)	C68—C67—C60	123.15 (9)
C32—C31—C24	117.79 (10)	C72—C67—C60	118.02 (10)
C33—C32—C31	120.67 (13)	C67—C68—C69	120.56 (11)
C33—C32—H32	119.7	C67—C68—H68	119.7
C31—C32—H32	119.7	C69—C68—H68	119.7
C34—C33—C32	120.07 (13)	C70—C69—C68	120.08 (13)
C34—C33—H33	120.0	C70—C69—H69	120.0
C32—C33—H33	120.0	C68—C69—H69	120.0
C33—C34—C35	119.92 (12)	C71—C70—C69	119.65 (11)
C33—C34—H34	120.0	C71—C70—H70	120.2
C35—C34—H34	120.0	C69—C70—H70	120.2
C34—C35—C36	120.21 (14)	C70—C71—C72	120.38 (12)
C34—C35—H35	119.9	C70—C71—H71	119.8
C36—C35—H35	119.9	C72—C71—H71	119.8
C31—C36—C35	120.26 (12)	C71—C72—C67	120.50 (12)
C31—C36—H36	119.9	C71—C72—H72	119.7
C35—C36—H36	119.9	C67—C72—H72	119.7
C5—C1—C2—C3	0.33 (11)	C41—C37—C38—C39	1.48 (13)
C6—C1—C2—C3	175.77 (9)	C42—C37—C38—C39	−171.96 (10)
Ti1—C1—C2—C3	−63.81 (7)	Ti2—C37—C38—C39	64.14 (8)
C5—C1—C2—Ti1	64.14 (7)	C41—C37—C38—Ti2	−62.66 (8)
C6—C1—C2—Ti1	−120.41 (10)	C42—C37—C38—Ti2	123.90 (10)
C1—C2—C3—C4	−1.63 (12)	C37—C38—C39—C40	−2.34 (13)
Ti1—C2—C3—C4	−67.60 (7)	Ti2—C38—C39—C40	62.66 (8)
C1—C2—C3—Ti1	65.98 (7)	C37—C38—C39—Ti2	−65.00 (8)
C2—C3—C4—C5	2.30 (12)	C38—C39—C40—C41	2.28 (14)
Ti1—C3—C4—C5	−64.47 (7)	Ti2—C39—C40—C41	67.13 (8)
C2—C3—C4—Ti1	66.77 (7)	C38—C39—C40—Ti2	−64.86 (8)
C3—C4—C5—C1	−2.12 (12)	C38—C37—C41—C40	−0.07 (13)
Ti1—C4—C5—C1	−64.83 (7)	C42—C37—C41—C40	173.14 (10)
C3—C4—C5—Ti1	62.71 (7)	Ti2—C37—C41—C40	−63.87 (8)
C2—C1—C5—C4	1.10 (11)	C38—C37—C41—Ti2	63.80 (8)
C6—C1—C5—C4	−174.50 (9)	C42—C37—C41—Ti2	−122.99 (11)
Ti1—C1—C5—C4	64.44 (7)	C39—C40—C41—C37	−1.36 (14)
C2—C1—C5—Ti1	−63.34 (7)	Ti2—C40—C41—C37	66.56 (8)
C6—C1—C5—Ti1	121.06 (9)	C39—C40—C41—Ti2	−67.92 (8)
C2—C1—C6—C7	32.53 (14)	C41—C37—C42—C43	32.46 (15)
C5—C1—C6—C7	−152.81 (9)	C38—C37—C42—C43	−155.46 (10)
Ti1—C1—C6—C7	−60.27 (10)	Ti2—C37—C42—C43	−61.32 (11)
C2—C1—C6—C13	−93.12 (12)	C41—C37—C42—C49	−93.27 (13)
C5—C1—C6—C13	81.55 (12)	C38—C37—C42—C49	78.81 (13)
Ti1—C1—C6—C13	174.08 (6)	Ti2—C37—C42—C49	172.95 (7)
C1—C6—C7—C8	103.18 (10)	C37—C42—C43—C48	109.21 (10)
C13—C6—C7—C8	−131.46 (9)	C49—C42—C43—C48	−125.93 (9)
C1—C6—C7—C12	−74.69 (11)	C37—C42—C43—C44	−70.05 (12)
C13—C6—C7—C12	50.67 (12)	C49—C42—C43—C44	54.81 (11)
C12—C7—C8—C9	1.70 (14)	C48—C43—C44—C45	−2.76 (15)
C6—C7—C8—C9	−176.24 (9)	C42—C43—C44—C45	176.51 (10)
C7—C8—C9—C10	0.01 (16)	C43—C44—C45—C46	1.94 (18)
C8—C9—C10—C11	−1.15 (19)	C44—C45—C46—C47	0.41 (19)
C9—C10—C11—C12	0.55 (19)	C45—C46—C47—C48	−1.88 (18)
C10—C11—C12—C7	1.18 (17)	C44—C43—C48—C47	1.29 (14)
C8—C7—C12—C11	−2.29 (15)	C42—C43—C48—C47	−177.99 (9)
C6—C7—C12—C11	175.60 (9)	C46—C47—C48—C43	1.01 (16)
C1—C6—C13—C14	26.42 (13)	C37—C42—C49—C54	24.81 (14)
C7—C6—C13—C14	−99.48 (11)	C43—C42—C49—C54	−101.68 (11)
C1—C6—C13—C18	−155.74 (9)	C37—C42—C49—C50	−154.99 (10)
C7—C6—C13—C18	78.36 (11)	C43—C42—C49—C50	78.52 (12)
C18—C13—C14—C15	−0.36 (16)	C54—C49—C50—C51	0.44 (18)
C6—C13—C14—C15	177.45 (10)	C42—C49—C50—C51	−179.75 (11)
C13—C14—C15—C16	−0.62 (17)	C49—C50—C51—C52	−0.8 (2)
C14—C15—C16—C17	0.87 (17)	C50—C51—C52—C53	0.3 (2)
C15—C16—C17—C18	−0.14 (17)	C51—C52—C53—C54	0.5 (2)
C16—C17—C18—C13	−0.86 (17)	C50—C49—C54—C53	0.42 (17)
C14—C13—C18—C17	1.10 (16)	C42—C49—C54—C53	−179.38 (11)
C6—C13—C18—C17	−176.83 (10)	C52—C53—C54—C49	−0.90 (19)
C23—C19—C20—C21	−0.77 (11)	C59—C55—C56—C57	1.53 (13)
C24—C19—C20—C21	173.35 (9)	C60—C55—C56—C57	−171.75 (10)
Ti1—C19—C20—C21	−64.01 (7)	Ti2—C55—C56—C57	63.59 (8)
C23—C19—C20—Ti1	63.24 (7)	C59—C55—C56—Ti2	−62.06 (7)
C24—C19—C20—Ti1	−122.64 (10)	C60—C55—C56—Ti2	124.66 (10)
C19—C20—C21—C22	−0.97 (12)	C55—C56—C57—C58	−2.56 (13)
Ti1—C20—C21—C22	−67.65 (7)	Ti2—C56—C57—C58	62.14 (8)
C19—C20—C21—Ti1	66.68 (7)	C55—C56—C57—Ti2	−64.70 (8)
C20—C21—C22—C23	2.35 (12)	C56—C57—C58—C59	2.56 (13)
Ti1—C21—C22—C23	−64.58 (7)	Ti2—C57—C58—C59	67.72 (8)
C20—C21—C22—Ti1	66.93 (7)	C56—C57—C58—Ti2	−65.16 (9)
C21—C22—C23—C19	−2.85 (12)	C56—C55—C59—C58	0.06 (12)
Ti1—C22—C23—C19	−65.62 (7)	C60—C55—C59—C58	173.04 (10)
C21—C22—C23—Ti1	62.77 (7)	Ti2—C55—C59—C58	−63.91 (8)
C20—C19—C23—C22	2.22 (11)	C56—C55—C59—Ti2	63.97 (8)
C24—C19—C23—C22	−171.98 (9)	C60—C55—C59—Ti2	−123.05 (10)
Ti1—C19—C23—C22	64.57 (7)	C57—C58—C59—C55	−1.61 (13)
C20—C19—C23—Ti1	−62.35 (7)	Ti2—C58—C59—C55	67.27 (8)
C24—C19—C23—Ti1	123.46 (9)	C57—C58—C59—Ti2	−68.88 (8)
C20—C19—C24—C25	34.45 (14)	C59—C55—C60—C61	32.63 (14)
C23—C19—C24—C25	−152.49 (10)	C56—C55—C60—C61	−155.52 (10)
Ti1—C19—C24—C25	−58.46 (11)	Ti2—C55—C60—C61	−60.68 (12)
C20—C19—C24—C31	−90.18 (12)	C59—C55—C60—C67	−92.72 (13)
C23—C19—C24—C31	82.88 (12)	C56—C55—C60—C67	79.13 (13)
Ti1—C19—C24—C31	176.91 (7)	Ti2—C55—C60—C67	173.97 (7)
C19—C24—C25—C26	−81.48 (11)	C55—C60—C61—C66	−75.24 (12)
C31—C24—C25—C26	43.01 (11)	C67—C60—C61—C66	49.05 (12)
C19—C24—C25—C30	97.26 (10)	C55—C60—C61—C62	102.56 (10)
C31—C24—C25—C30	−138.25 (9)	C67—C60—C61—C62	−133.15 (9)
C30—C25—C26—C27	−1.62 (15)	C66—C61—C62—C63	2.04 (15)
C24—C25—C26—C27	177.14 (9)	C60—C61—C62—C63	−175.82 (9)
C25—C26—C27—C28	0.84 (17)	C61—C62—C63—C64	0.53 (17)
C26—C27—C28—C29	−0.04 (17)	C62—C63—C64—C65	−2.2 (2)
C27—C28—C29—C30	0.06 (15)	C63—C64—C65—C66	1.3 (2)
C28—C29—C30—C25	−0.88 (14)	C64—C65—C66—C61	1.3 (2)
C26—C25—C30—C29	1.65 (13)	C62—C61—C66—C65	−2.97 (16)
C24—C25—C30—C29	−177.13 (8)	C60—C61—C66—C65	174.87 (11)
C19—C24—C31—C36	22.28 (14)	C55—C60—C67—C68	28.87 (15)
C25—C24—C31—C36	−102.97 (12)	C61—C60—C67—C68	−96.96 (12)
C19—C24—C31—C32	−160.82 (11)	C55—C60—C67—C72	−152.75 (10)
C25—C24—C31—C32	73.93 (13)	C61—C60—C67—C72	81.42 (12)
C36—C31—C32—C33	1.5 (2)	C72—C67—C68—C69	−0.53 (18)
C24—C31—C32—C33	−175.51 (13)	C60—C67—C68—C69	177.83 (11)
C31—C32—C33—C34	−0.9 (2)	C67—C68—C69—C70	−0.3 (2)
C32—C33—C34—C35	−0.5 (2)	C68—C69—C70—C71	0.6 (2)
C33—C34—C35—C36	1.2 (2)	C69—C70—C71—C72	−0.1 (2)
C32—C31—C36—C35	−0.74 (19)	C70—C71—C72—C67	−0.7 (2)
C24—C31—C36—C35	176.13 (11)	C68—C67—C72—C71	1.03 (18)
C34—C35—C36—C31	−0.6 (2)	C60—C67—C72—C71	−177.41 (11)

Bis{η⁵-1-[bis(adamantan-2-yl)methyl]cyclopentadienyl}dichloridotitanium(IV) (nl320mt)

Crystal data

[Ti(C15H19)2Cl2]	F(000) = 1096
Mr = 517.40	Dx = 1.398 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 12.2193 (3) Å	Cell parameters from 9827 reflections
b = 6.6339 (2) Å	θ = 2.7–30.0°
c = 30.3333 (8) Å	µ = 0.58 mm^−1
β = 90.026 (1)°	T = 200 K
V = 2458.87 (12) Å^3	Block, orange-red
Z = 4	0.22 × 0.12 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer	3549 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.030
φ and ω scans	θmax = 30.0°, θmin = 1.3°
Absorption correction: multi-scan SADABS-2012/1 (Sheldrick)	h = −17→17
Tmin = 0.896, Tmax = 0.989	k = −9→9
36470 measured reflections	l = −42→42
3606 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: difference Fourier map
wR(F^2) = 0.084	H-atom parameters constrained
S = 1.17	w = 1/[σ^2(Fo^2) + (0.040P)^2 + 2.P] where P = (Fo^2 + 2Fc^2)/3
3606 reflections	(Δ/σ)max = 0.002
151 parameters	Δρmax = 0.84 e Å^−3
0 restraints	Δρmin = −0.45 e Å^−3

Special details

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.

Refinement. Refined as a 2-component twin

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.5000	−0.03201 (5)	0.7500	0.01754 (8)
Cl1	0.64309 (3)	0.21137 (5)	0.74833 (2)	0.02565 (9)
C1	0.47939 (13)	−0.0003 (2)	0.66953 (5)	0.0202 (3)
C2	0.39998 (17)	−0.1371 (3)	0.68619 (6)	0.0257 (4)
H2	0.3229	−0.1183	0.6851	0.031*
C3	0.4539 (2)	−0.3052 (3)	0.70463 (6)	0.0337 (5)
H3	0.4199	−0.4196	0.7175	0.040*
C4	0.5677 (2)	−0.2726 (3)	0.70052 (6)	0.0327 (5)
H4	0.6239	−0.3600	0.7106	0.039*
C5	0.58270 (16)	−0.0870 (3)	0.67868 (6)	0.0253 (3)
H5	0.6514	−0.0292	0.6713	0.030*
C6	0.45913 (15)	0.1948 (2)	0.64531 (5)	0.0210 (3)
H6	0.4637	0.3072	0.6672	0.025*
C7	0.54560 (13)	0.2342 (3)	0.60916 (5)	0.0218 (3)
H7	0.6204	0.2287	0.6225	0.026*
C8	0.52666 (16)	0.4441 (3)	0.58911 (6)	0.0301 (4)
H8B	0.5328	0.5480	0.6124	0.036*
H8A	0.5832	0.4718	0.5665	0.036*
C9	0.41288 (16)	0.4537 (3)	0.56804 (7)	0.0306 (4)
H9	0.4008	0.5906	0.5552	0.037*
C10	0.32757 (18)	0.4135 (4)	0.60387 (8)	0.0383 (5)
H10B	0.2532	0.4221	0.5911	0.046*
H10A	0.3338	0.5168	0.6273	0.046*
C11	0.34542 (15)	0.2029 (3)	0.62377 (7)	0.0292 (4)
H11	0.2882	0.1764	0.6466	0.035*
C12	0.53696 (15)	0.0758 (3)	0.57274 (6)	0.0268 (3)
H12B	0.5936	0.1010	0.5501	0.032*
H12A	0.5495	−0.0600	0.5853	0.032*
C13	0.40504 (18)	0.2955 (3)	0.53177 (6)	0.0338 (4)
H13A	0.4609	0.3225	0.5089	0.041*
H13B	0.3320	0.3017	0.5177	0.041*
C14	0.33648 (17)	0.0447 (3)	0.58706 (7)	0.0365 (5)
H14B	0.2627	0.0504	0.5737	0.044*
H14A	0.3471	−0.0916	0.5996	0.044*
C15	0.42349 (18)	0.0850 (3)	0.55165 (6)	0.0314 (4)
H15	0.4179	−0.0192	0.5279	0.038*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.02508 (16)	0.01373 (14)	0.01380 (15)	0.000	0.0040 (2)	0.000
Cl1	0.02878 (17)	0.02050 (15)	0.02768 (18)	−0.00552 (12)	0.0053 (2)	0.00129 (18)
C1	0.0295 (9)	0.0175 (6)	0.0135 (6)	0.0012 (5)	0.0034 (5)	−0.0005 (5)
C2	0.0385 (9)	0.0208 (7)	0.0176 (7)	−0.0103 (7)	0.0008 (6)	−0.0011 (6)
C3	0.0682 (13)	0.0169 (7)	0.0159 (7)	−0.0056 (8)	0.0019 (8)	−0.0016 (6)
C4	0.0593 (13)	0.0223 (8)	0.0165 (8)	0.0164 (8)	0.0059 (8)	−0.0009 (6)
C5	0.0351 (9)	0.0248 (7)	0.0160 (7)	0.0108 (7)	0.0075 (6)	0.0006 (6)
C6	0.0283 (7)	0.0181 (6)	0.0165 (7)	0.0024 (6)	0.0042 (6)	0.0004 (5)
C7	0.0187 (6)	0.0280 (8)	0.0188 (7)	−0.0031 (6)	−0.0009 (6)	0.0046 (6)
C8	0.0375 (11)	0.0271 (8)	0.0257 (8)	−0.0089 (7)	−0.0027 (7)	0.0086 (6)
C9	0.0340 (9)	0.0296 (9)	0.0282 (9)	0.0061 (7)	0.0020 (7)	0.0135 (7)
C10	0.0350 (10)	0.0404 (11)	0.0394 (11)	0.0195 (9)	0.0096 (8)	0.0136 (9)
C11	0.0185 (7)	0.0358 (9)	0.0332 (9)	0.0057 (6)	0.0071 (7)	0.0116 (7)
C12	0.0313 (8)	0.0303 (8)	0.0188 (7)	0.0084 (7)	0.0059 (6)	0.0012 (6)
C13	0.0364 (10)	0.0421 (11)	0.0227 (9)	−0.0031 (8)	−0.0090 (7)	0.0097 (7)
C14	0.0297 (9)	0.0420 (11)	0.0378 (11)	−0.0139 (8)	−0.0101 (8)	0.0110 (9)
C15	0.0438 (10)	0.0324 (9)	0.0179 (7)	−0.0060 (8)	−0.0066 (7)	−0.0003 (7)

Geometric parameters (Å, º)

Ti1—C4^i	2.3420 (18)	C7—C12	1.528 (2)
Ti1—C4	2.3421 (18)	C7—C8	1.537 (2)
Ti1—C3	2.344 (2)	C7—H7	1.0000
Ti1—C3^i	2.3438 (19)	C8—C9	1.531 (3)
Ti1—Cl1	2.3804 (4)	C8—H8B	0.9900
Ti1—Cl1^i	2.3804 (4)	C8—H8A	0.9900
Ti1—C2	2.3924 (19)	C9—C13	1.523 (3)
Ti1—C2^i	2.3925 (19)	C9—C10	1.530 (3)
Ti1—C5	2.4158 (16)	C9—H9	1.0000
Ti1—C5^i	2.4158 (16)	C10—C11	1.537 (3)
Ti1—C1^i	2.4626 (15)	C10—H10B	0.9900
Ti1—C1	2.4627 (15)	C10—H10A	0.9900
C1—C5	1.414 (2)	C11—C14	1.534 (3)
C1—C2	1.421 (2)	C11—H11	1.0000
C1—C6	1.509 (2)	C12—C15	1.528 (3)
C2—C3	1.411 (3)	C12—H12B	0.9900
C2—H2	0.9500	C12—H12A	0.9900
C3—C4	1.412 (3)	C13—C15	1.538 (3)
C3—H3	0.9500	C13—H13A	0.9900
C4—C5	1.411 (3)	C13—H13B	0.9900
C4—H4	0.9500	C14—C15	1.535 (3)
C5—H5	0.9500	C14—H14B	0.9900
C6—C11	1.536 (3)	C14—H14A	0.9900
C6—C7	1.545 (2)	C15—H15	1.0000
C6—H6	1.0000
C4^i—Ti1—C4	94.07 (10)	C2—C3—C4	107.70 (19)
C4^i—Ti1—C3	76.38 (6)	C2—C3—Ti1	74.57 (11)
C4—Ti1—C3	35.07 (8)	C4—C3—Ti1	72.40 (13)
C4^i—Ti1—C3^i	35.07 (8)	C2—C3—H3	126.2
C4—Ti1—C3^i	76.39 (6)	C4—C3—H3	126.2
C3—Ti1—C3^i	78.73 (10)	Ti1—C3—H3	118.8
C4^i—Ti1—Cl1	137.34 (6)	C5—C4—C3	107.67 (19)
C4—Ti1—Cl1	100.90 (6)	C5—C4—Ti1	75.64 (10)
C3—Ti1—Cl1	133.48 (6)	C3—C4—Ti1	72.53 (12)
C3^i—Ti1—Cl1	111.14 (6)	C5—C4—H4	126.2
C4^i—Ti1—Cl1^i	100.90 (6)	C3—C4—H4	126.2
C4—Ti1—Cl1^i	137.34 (6)	Ti1—C4—H4	117.7
C3—Ti1—Cl1^i	111.14 (6)	C4—C5—C1	109.29 (18)
C3^i—Ti1—Cl1^i	133.48 (6)	C4—C5—Ti1	69.91 (10)
Cl1—Ti1—Cl1^i	94.58 (2)	C1—C5—Ti1	74.97 (9)
C4^i—Ti1—C2	98.02 (7)	C4—C5—H5	125.4
C4—Ti1—C2	57.54 (8)	C1—C5—H5	125.4
C3—Ti1—C2	34.64 (7)	Ti1—C5—H5	121.4
C3^i—Ti1—C2	111.85 (7)	C1—C6—C11	112.66 (14)
Cl1—Ti1—C2	123.74 (4)	C1—C6—C7	112.24 (13)
Cl1^i—Ti1—C2	80.79 (5)	C11—C6—C7	108.11 (14)
C4^i—Ti1—C2^i	57.54 (8)	C1—C6—H6	107.9
C4—Ti1—C2^i	98.02 (7)	C11—C6—H6	107.9
C3—Ti1—C2^i	111.85 (7)	C7—C6—H6	107.9
C3^i—Ti1—C2^i	34.64 (7)	C12—C7—C8	109.05 (14)
Cl1—Ti1—C2^i	80.79 (5)	C12—C7—C6	110.46 (14)
Cl1^i—Ti1—C2^i	123.73 (4)	C8—C7—C6	109.34 (14)
C2—Ti1—C2^i	146.12 (9)	C12—C7—H7	109.3
C4^i—Ti1—C5	128.24 (7)	C8—C7—H7	109.3
C4—Ti1—C5	34.45 (6)	C6—C7—H7	109.3
C3—Ti1—C5	57.18 (7)	C9—C8—C7	109.83 (14)
C3^i—Ti1—C5	107.98 (7)	C9—C8—H8B	109.7
Cl1—Ti1—C5	77.04 (5)	C7—C8—H8B	109.7
Cl1^i—Ti1—C5	115.40 (5)	C9—C8—H8A	109.7
C2—Ti1—C5	56.31 (7)	C7—C8—H8A	109.7
C2^i—Ti1—C5	117.83 (7)	H8B—C8—H8A	108.2
C4^i—Ti1—C5^i	34.45 (6)	C13—C9—C10	110.52 (18)
C4—Ti1—C5^i	128.24 (7)	C13—C9—C8	109.25 (16)
C3—Ti1—C5^i	107.98 (7)	C10—C9—C8	108.38 (17)
C3^i—Ti1—C5^i	57.18 (7)	C13—C9—H9	109.6
Cl1—Ti1—C5^i	115.40 (5)	C10—C9—H9	109.6
Cl1^i—Ti1—C5^i	77.04 (5)	C8—C9—H9	109.6
C2—Ti1—C5^i	117.82 (7)	C9—C10—C11	109.92 (15)
C2^i—Ti1—C5^i	56.31 (7)	C9—C10—H10B	109.7
C5—Ti1—C5^i	162.64 (9)	C11—C10—H10B	109.7
C4^i—Ti1—C1^i	57.24 (6)	C9—C10—H10A	109.7
C4—Ti1—C1^i	131.10 (6)	C11—C10—H10A	109.7
C3—Ti1—C1^i	132.25 (6)	H10B—C10—H10A	108.2
C3^i—Ti1—C1^i	57.29 (6)	C14—C11—C6	110.43 (15)
Cl1—Ti1—C1^i	83.60 (4)	C14—C11—C10	109.05 (17)
Cl1^i—Ti1—C1^i	89.76 (4)	C6—C11—C10	109.08 (17)
C2—Ti1—C1^i	151.48 (6)	C14—C11—H11	109.4
C2^i—Ti1—C1^i	34.01 (5)	C6—C11—H11	109.4
C5—Ti1—C1^i	149.07 (6)	C10—C11—H11	109.4
C5^i—Ti1—C1^i	33.69 (6)	C15—C12—C7	109.74 (15)
C4^i—Ti1—C1	131.10 (6)	C15—C12—H12B	109.7
C4—Ti1—C1	57.24 (6)	C7—C12—H12B	109.7
C3—Ti1—C1	57.29 (6)	C15—C12—H12A	109.7
C3^i—Ti1—C1	132.25 (6)	C7—C12—H12A	109.7
Cl1—Ti1—C1	89.76 (4)	H12B—C12—H12A	108.2
Cl1^i—Ti1—C1	83.60 (4)	C9—C13—C15	109.47 (15)
C2—Ti1—C1	34.01 (5)	C9—C13—H13A	109.8
C2^i—Ti1—C1	151.48 (6)	C15—C13—H13A	109.8
C5—Ti1—C1	33.69 (6)	C9—C13—H13B	109.8
C5^i—Ti1—C1	149.07 (6)	C15—C13—H13B	109.8
C1^i—Ti1—C1	170.21 (7)	H13A—C13—H13B	108.2
C5—C1—C2	106.28 (15)	C11—C14—C15	109.88 (15)
C5—C1—C6	126.18 (15)	C11—C14—H14B	109.7
C2—C1—C6	127.50 (16)	C15—C14—H14B	109.7
C5—C1—Ti1	71.34 (9)	C11—C14—H14A	109.7
C2—C1—Ti1	70.29 (10)	C15—C14—H14A	109.7
C6—C1—Ti1	124.92 (10)	H14B—C14—H14A	108.2
C3—C2—C1	109.05 (18)	C12—C15—C14	109.18 (15)
C3—C2—Ti1	70.79 (11)	C12—C15—C13	109.46 (17)
C1—C2—Ti1	75.71 (10)	C14—C15—C13	109.31 (18)
C3—C2—H2	125.5	C12—C15—H15	109.6
C1—C2—H2	125.5	C14—C15—H15	109.6
Ti1—C2—H2	119.7	C13—C15—H15	109.6
C5—C1—C2—C3	−0.75 (19)	C1—C6—C7—C8	−174.44 (14)
C6—C1—C2—C3	177.12 (15)	C11—C6—C7—C8	60.69 (17)
Ti1—C1—C2—C3	−63.44 (13)	C12—C7—C8—C9	59.86 (19)
C5—C1—C2—Ti1	62.69 (11)	C6—C7—C8—C9	−61.01 (19)
C6—C1—C2—Ti1	−119.44 (15)	C7—C8—C9—C13	−60.3 (2)
C1—C2—C3—C4	1.3 (2)	C7—C8—C9—C10	60.2 (2)
Ti1—C2—C3—C4	−65.33 (15)	C13—C9—C10—C11	59.0 (2)
C1—C2—C3—Ti1	66.62 (12)	C8—C9—C10—C11	−60.6 (2)
C2—C3—C4—C5	−1.3 (2)	C1—C6—C11—C14	−65.67 (18)
Ti1—C3—C4—C5	−68.09 (13)	C7—C6—C11—C14	58.94 (18)
C2—C3—C4—Ti1	66.78 (13)	C1—C6—C11—C10	174.50 (14)
C3—C4—C5—C1	0.9 (2)	C7—C6—C11—C10	−60.88 (19)
Ti1—C4—C5—C1	−65.13 (12)	C9—C10—C11—C14	−58.9 (2)
C3—C4—C5—Ti1	66.00 (14)	C9—C10—C11—C6	61.8 (2)
C2—C1—C5—C4	−0.08 (18)	C8—C7—C12—C15	−59.72 (19)
C6—C1—C5—C4	−177.98 (15)	C6—C7—C12—C15	60.46 (19)
Ti1—C1—C5—C4	61.92 (12)	C10—C9—C13—C15	−59.1 (2)
C2—C1—C5—Ti1	−62.00 (11)	C8—C9—C13—C15	60.1 (2)
C6—C1—C5—Ti1	120.10 (15)	C6—C11—C14—C15	−59.9 (2)
C5—C1—C6—C11	155.41 (16)	C10—C11—C14—C15	59.9 (2)
C2—C1—C6—C11	−22.1 (2)	C7—C12—C15—C14	−59.6 (2)
Ti1—C1—C6—C11	−113.04 (14)	C7—C12—C15—C13	60.01 (19)
C5—C1—C6—C7	33.1 (2)	C11—C14—C15—C12	59.3 (2)
C2—C1—C6—C7	−144.38 (17)	C11—C14—C15—C13	−60.4 (2)
Ti1—C1—C6—C7	124.64 (12)	C9—C13—C15—C12	−60.1 (2)
C1—C6—C7—C12	65.54 (18)	C9—C13—C15—C14	59.4 (2)
C11—C6—C7—C12	−59.32 (18)

Symmetry code: (i) −x+1, y, −z+3/2.

Bis[η⁵-1-(diphenylmethyl)cyclopentadienyl]dibromidotitanium(IV) (dpcptibr)

Crystal data

[TiBr2(C18H15)2]	F(000) = 1352
Mr = 670.32	Dx = 1.535 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 6.6600 (2) Å	Cell parameters from 9366 reflections
b = 19.1197 (5) Å	θ = 3.4–33.8°
c = 22.9895 (6) Å	µ = 3.07 mm^−1
β = 97.742 (1)°	T = 153 K
V = 2900.73 (14) Å^3	Prism, red
Z = 4	0.44 × 0.13 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer	9368 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.043
φ and ω scans	θmax = 35.0°, θmin = 2.8°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −10→10
Tmin = 0.344, Tmax = 0.753	k = −30→30
60507 measured reflections	l = −37→36
12699 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: difference Fourier map
wR(F^2) = 0.079	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.030P)^2 + 1.3P] where P = (Fo^2 + 2Fc^2)/3
12699 reflections	(Δ/σ)max = 0.002
352 parameters	Δρmax = 1.34 e Å^−3
0 restraints	Δρmin = −1.31 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.66072 (3)	0.59647 (2)	0.12783 (2)	0.01563 (5)
Br1	0.44626 (2)	0.68451 (2)	0.17202 (2)	0.01929 (4)
Br2	0.36493 (2)	0.51822 (2)	0.09312 (2)	0.02958 (5)
C1	0.6751 (2)	0.53560 (8)	0.22371 (7)	0.0203 (3)
C2	0.8041 (2)	0.59477 (9)	0.23028 (7)	0.0274 (3)
H2	0.790462	0.633704	0.255113	0.033*
C3	0.9557 (2)	0.58619 (11)	0.19387 (8)	0.0365 (5)
H3	1.061893	0.618240	0.189802	0.044*
C4	0.9226 (2)	0.52164 (11)	0.16443 (9)	0.0361 (5)
H4	1.002673	0.502465	0.137151	0.043*
C5	0.7496 (2)	0.49069 (9)	0.18266 (8)	0.0274 (3)
H5	0.692540	0.446979	0.169584	0.033*
C6	0.49721 (19)	0.51916 (8)	0.25576 (6)	0.0177 (3)
H6	0.370825	0.531412	0.229102	0.021*
C7	0.4906 (2)	0.44093 (8)	0.26840 (6)	0.0185 (3)
C8	0.3115 (2)	0.40338 (9)	0.25582 (7)	0.0271 (3)
H8	0.191901	0.426370	0.238371	0.033*
C9	0.3060 (3)	0.33244 (10)	0.26859 (8)	0.0356 (4)
H9	0.182769	0.307157	0.259925	0.043*
C10	0.4787 (3)	0.29872 (10)	0.29377 (8)	0.0327 (4)
H10	0.474425	0.250193	0.302401	0.039*
C11	0.6582 (3)	0.33519 (9)	0.30653 (8)	0.0293 (3)
H11	0.777455	0.311842	0.323762	0.035*
C12	0.6634 (2)	0.40605 (9)	0.29405 (7)	0.0246 (3)
H12	0.786734	0.431142	0.303158	0.029*
C13	0.4946 (2)	0.55953 (8)	0.31297 (7)	0.0213 (3)
C14	0.6670 (2)	0.56750 (10)	0.35430 (8)	0.0299 (4)
H14	0.793774	0.550644	0.345575	0.036*
C15	0.6561 (3)	0.59955 (11)	0.40778 (8)	0.0372 (4)
H15	0.775249	0.604729	0.435238	0.045*
C16	0.4737 (3)	0.62397 (12)	0.42139 (9)	0.0419 (5)
H16	0.466722	0.645935	0.458134	0.050*
C17	0.2999 (3)	0.61634 (12)	0.38117 (9)	0.0414 (5)
H17	0.173291	0.632811	0.390344	0.050*
C18	0.3121 (3)	0.58450 (10)	0.32743 (8)	0.0314 (4)
H18	0.192850	0.579713	0.299980	0.038*
C19	0.5951 (2)	0.67669 (8)	0.04247 (6)	0.0177 (3)
C20	0.6267 (2)	0.60874 (9)	0.02171 (7)	0.0235 (3)
H20	0.530606	0.582089	−0.003368	0.028*
C21	0.8239 (2)	0.58671 (10)	0.04416 (7)	0.0274 (3)
H21	0.882655	0.542657	0.037451	0.033*
C22	0.9185 (2)	0.64183 (9)	0.07839 (7)	0.0248 (3)
H22	1.053839	0.642114	0.097720	0.030*
C23	0.7766 (2)	0.69621 (8)	0.07879 (6)	0.0200 (3)
H23	0.798240	0.738915	0.099826	0.024*
C24	0.4040 (2)	0.71905 (8)	0.02528 (6)	0.0183 (3)
H24	0.296878	0.698610	0.046754	0.022*
C25	0.3301 (2)	0.71108 (8)	−0.04039 (7)	0.0212 (3)
C26	0.4598 (3)	0.72154 (11)	−0.08210 (7)	0.0320 (4)
H26	0.598631	0.731778	−0.069807	0.038*
C27	0.3886 (3)	0.71719 (13)	−0.14154 (8)	0.0426 (5)
H27	0.478496	0.724747	−0.169688	0.051*
C28	0.1873 (3)	0.70190 (14)	−0.15993 (9)	0.0476 (6)
H28	0.138484	0.699496	−0.200659	0.057*
C29	0.0578 (3)	0.69016 (14)	−0.11910 (9)	0.0478 (6)
H29	−0.080234	0.678937	−0.131610	0.057*
C30	0.1293 (3)	0.69476 (11)	−0.05929 (8)	0.0345 (4)
H30	0.039373	0.686601	−0.031266	0.041*
C31	0.4221 (2)	0.79601 (8)	0.04186 (6)	0.0218 (3)
C32	0.5816 (3)	0.83782 (9)	0.02865 (8)	0.0295 (3)
H32	0.687148	0.817584	0.010271	0.035*
C33	0.5878 (3)	0.90881 (10)	0.04208 (9)	0.0397 (5)
H33	0.697982	0.936546	0.033132	0.048*
C34	0.4352 (4)	0.93907 (10)	0.06825 (9)	0.0443 (5)
H34	0.439302	0.987661	0.076968	0.053*
C35	0.2762 (4)	0.89862 (11)	0.08181 (9)	0.0425 (5)
H35	0.170816	0.919411	0.099911	0.051*
C36	0.2700 (3)	0.82747 (10)	0.06901 (8)	0.0303 (4)
H36	0.160728	0.799930	0.078873	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.01315 (8)	0.01572 (11)	0.01813 (12)	0.00102 (8)	0.00250 (8)	0.00123 (9)
Br1	0.02270 (6)	0.01813 (7)	0.01799 (7)	0.00196 (5)	0.00624 (5)	−0.00082 (5)
Br2	0.02018 (6)	0.03242 (9)	0.03770 (10)	−0.00772 (6)	0.00960 (6)	−0.01579 (7)
C1	0.0163 (5)	0.0209 (7)	0.0237 (7)	0.0018 (5)	0.0025 (5)	0.0079 (6)
C2	0.0227 (6)	0.0321 (9)	0.0246 (8)	−0.0072 (6)	−0.0068 (5)	0.0116 (7)
C3	0.0158 (6)	0.0562 (12)	0.0357 (10)	−0.0066 (6)	−0.0035 (6)	0.0277 (9)
C4	0.0229 (6)	0.0452 (11)	0.0432 (11)	0.0170 (7)	0.0156 (7)	0.0261 (9)
C5	0.0277 (7)	0.0225 (8)	0.0349 (9)	0.0100 (6)	0.0156 (6)	0.0128 (7)
C6	0.0155 (5)	0.0194 (7)	0.0180 (6)	0.0005 (4)	0.0014 (4)	0.0036 (5)
C7	0.0201 (5)	0.0207 (7)	0.0153 (6)	−0.0009 (5)	0.0045 (5)	0.0025 (5)
C8	0.0263 (6)	0.0305 (9)	0.0236 (8)	−0.0070 (6)	−0.0004 (6)	0.0063 (6)
C9	0.0422 (9)	0.0319 (9)	0.0304 (9)	−0.0163 (8)	−0.0034 (7)	0.0085 (7)
C10	0.0513 (10)	0.0213 (8)	0.0256 (8)	−0.0052 (7)	0.0052 (7)	0.0062 (6)
C11	0.0353 (8)	0.0268 (8)	0.0271 (8)	0.0045 (7)	0.0089 (6)	0.0096 (7)
C12	0.0235 (6)	0.0230 (8)	0.0278 (8)	0.0003 (5)	0.0058 (6)	0.0059 (6)
C13	0.0207 (6)	0.0219 (7)	0.0209 (7)	0.0013 (5)	0.0014 (5)	0.0008 (6)
C14	0.0243 (6)	0.0382 (10)	0.0259 (8)	0.0021 (6)	−0.0011 (6)	−0.0028 (7)
C15	0.0362 (9)	0.0454 (12)	0.0280 (9)	−0.0026 (8)	−0.0031 (7)	−0.0081 (8)
C16	0.0473 (11)	0.0483 (12)	0.0299 (10)	0.0003 (9)	0.0041 (8)	−0.0167 (9)
C17	0.0347 (9)	0.0530 (13)	0.0369 (11)	0.0092 (8)	0.0061 (8)	−0.0156 (9)
C18	0.0257 (7)	0.0395 (10)	0.0283 (9)	0.0060 (7)	0.0005 (6)	−0.0078 (7)
C19	0.0186 (5)	0.0211 (7)	0.0136 (6)	0.0005 (5)	0.0031 (4)	0.0015 (5)
C20	0.0285 (6)	0.0255 (8)	0.0165 (7)	0.0033 (6)	0.0027 (5)	−0.0026 (6)
C21	0.0286 (7)	0.0330 (9)	0.0221 (8)	0.0122 (6)	0.0089 (6)	0.0002 (6)
C22	0.0169 (5)	0.0365 (9)	0.0219 (7)	0.0019 (5)	0.0059 (5)	0.0088 (6)
C23	0.0188 (5)	0.0253 (7)	0.0161 (6)	−0.0042 (5)	0.0036 (5)	0.0033 (5)
C24	0.0193 (5)	0.0216 (7)	0.0142 (6)	0.0015 (5)	0.0029 (4)	0.0029 (5)
C25	0.0234 (6)	0.0231 (7)	0.0167 (7)	0.0038 (5)	0.0008 (5)	0.0004 (6)
C26	0.0314 (7)	0.0477 (11)	0.0171 (7)	0.0007 (7)	0.0043 (6)	0.0019 (7)
C27	0.0468 (11)	0.0636 (14)	0.0178 (8)	0.0103 (10)	0.0057 (7)	0.0003 (9)
C28	0.0482 (11)	0.0717 (16)	0.0197 (9)	0.0173 (11)	−0.0075 (8)	−0.0096 (9)
C29	0.0327 (9)	0.0758 (17)	0.0308 (10)	0.0071 (9)	−0.0102 (7)	−0.0147 (10)
C30	0.0255 (7)	0.0522 (12)	0.0247 (8)	0.0009 (7)	−0.0006 (6)	−0.0052 (8)
C31	0.0274 (6)	0.0221 (7)	0.0148 (6)	0.0031 (5)	−0.0010 (5)	0.0027 (5)
C32	0.0343 (8)	0.0257 (8)	0.0277 (8)	−0.0022 (6)	0.0009 (6)	0.0063 (7)
C33	0.0525 (11)	0.0243 (9)	0.0378 (11)	−0.0065 (8)	−0.0105 (9)	0.0079 (8)
C34	0.0709 (14)	0.0215 (9)	0.0350 (11)	0.0065 (9)	−0.0132 (10)	−0.0020 (8)
C35	0.0630 (13)	0.0342 (11)	0.0290 (10)	0.0192 (10)	0.0008 (9)	−0.0050 (8)
C36	0.0385 (8)	0.0308 (9)	0.0219 (8)	0.0089 (7)	0.0054 (6)	−0.0002 (7)

Geometric parameters (Å, º)

Ti1—C3	2.3238 (15)	C15—H15	0.9500
Ti1—C4	2.3239 (16)	C16—C17	1.388 (3)
Ti1—C21	2.3407 (16)	C16—H16	0.9500
Ti1—C22	2.3485 (15)	C17—C18	1.390 (3)
Ti1—C23	2.3952 (15)	C17—H17	0.9500
Ti1—C5	2.4143 (16)	C18—H18	0.9500
Ti1—C2	2.4196 (16)	C19—C20	1.410 (2)
Ti1—C20	2.4307 (16)	C19—C23	1.4232 (19)
Ti1—C19	2.4826 (14)	C19—C24	1.5155 (19)
Ti1—C1	2.4832 (15)	C20—C21	1.409 (2)
Ti1—Br1	2.5094 (3)	C20—H20	0.9500
Ti1—Br2	2.5164 (3)	C21—C22	1.412 (3)
C1—C5	1.414 (2)	C21—H21	0.9500
C1—C2	1.416 (2)	C22—C23	1.406 (2)
C1—C6	1.510 (2)	C22—H22	0.9500
C2—C3	1.405 (3)	C23—H23	0.9500
C2—H2	0.9500	C24—C31	1.521 (2)
C3—C4	1.411 (3)	C24—C25	1.531 (2)
C3—H3	0.9500	C24—H24	1.0000
C4—C5	1.408 (2)	C25—C30	1.385 (2)
C4—H4	0.9500	C25—C26	1.389 (2)
C5—H5	0.9500	C26—C27	1.388 (3)
C6—C7	1.525 (2)	C26—H26	0.9500
C6—C13	1.527 (2)	C27—C28	1.381 (3)
C6—H6	1.0000	C27—H27	0.9500
C7—C8	1.389 (2)	C28—C29	1.376 (3)
C7—C12	1.390 (2)	C28—H28	0.9500
C8—C9	1.389 (3)	C29—C30	1.396 (3)
C8—H8	0.9500	C29—H29	0.9500
C9—C10	1.377 (3)	C30—H30	0.9500
C9—H9	0.9500	C31—C32	1.395 (2)
C10—C11	1.381 (3)	C31—C36	1.396 (2)
C10—H10	0.9500	C32—C33	1.391 (3)
C11—C12	1.386 (2)	C32—H32	0.9500
C11—H11	0.9500	C33—C34	1.376 (3)
C12—H12	0.9500	C33—H33	0.9500
C13—C18	1.387 (2)	C34—C35	1.380 (4)
C13—C14	1.396 (2)	C34—H34	0.9500
C14—C15	1.384 (3)	C35—C36	1.391 (3)
C14—H14	0.9500	C35—H35	0.9500
C15—C16	1.377 (3)	C36—H36	0.9500
C3—Ti1—C4	35.33 (8)	C7—C8—C9	120.47 (15)
C3—Ti1—C21	94.88 (6)	C7—C8—H8	119.8
C4—Ti1—C21	80.77 (6)	C9—C8—H8	119.8
C3—Ti1—C22	74.86 (6)	C10—C9—C8	120.11 (16)
C4—Ti1—C22	80.84 (6)	C10—C9—H9	119.9
C21—Ti1—C22	35.05 (6)	C8—C9—H9	119.9
C3—Ti1—C23	94.43 (6)	C9—C10—C11	120.22 (16)
C4—Ti1—C23	112.77 (6)	C9—C10—H10	119.9
C21—Ti1—C23	57.46 (6)	C11—C10—H10	119.9
C22—Ti1—C23	34.46 (5)	C10—C11—C12	119.65 (16)
C3—Ti1—C5	57.43 (7)	C10—C11—H11	120.2
C4—Ti1—C5	34.51 (6)	C12—C11—H11	120.2
C21—Ti1—C5	104.71 (6)	C11—C12—C7	120.94 (15)
C22—Ti1—C5	114.72 (5)	C11—C12—H12	119.5
C23—Ti1—C5	147.23 (5)	C7—C12—H12	119.5
C3—Ti1—C2	34.38 (6)	C18—C13—C14	117.77 (15)
C4—Ti1—C2	57.37 (7)	C18—C13—C6	119.48 (13)
C21—Ti1—C2	129.26 (6)	C14—C13—C6	122.52 (13)
C22—Ti1—C2	104.93 (5)	C15—C14—C13	121.07 (16)
C23—Ti1—C2	111.03 (5)	C15—C14—H14	119.5
C5—Ti1—C2	56.19 (6)	C13—C14—H14	119.5
C3—Ti1—C20	128.33 (6)	C16—C15—C14	120.35 (16)
C4—Ti1—C20	112.75 (6)	C16—C15—H15	119.8
C21—Ti1—C20	34.28 (5)	C14—C15—H15	119.8
C22—Ti1—C20	56.91 (5)	C15—C16—C17	119.69 (18)
C23—Ti1—C20	56.17 (5)	C15—C16—H16	120.2
C5—Ti1—C20	126.01 (6)	C17—C16—H16	120.2
C2—Ti1—C20	161.70 (6)	C16—C17—C18	119.65 (17)
C3—Ti1—C19	127.74 (5)	C16—C17—H17	120.2
C4—Ti1—C19	135.25 (5)	C18—C17—H17	120.2
C21—Ti1—C19	56.74 (5)	C13—C18—C17	121.47 (16)
C22—Ti1—C19	56.75 (5)	C13—C18—H18	119.3
C23—Ti1—C19	33.87 (5)	C17—C18—H18	119.3
C5—Ti1—C19	159.22 (6)	C20—C19—C23	106.64 (13)
C2—Ti1—C19	141.45 (5)	C20—C19—C24	124.25 (13)
C20—Ti1—C19	33.33 (5)	C23—C19—C24	129.05 (13)
C3—Ti1—C1	56.78 (5)	C20—C19—Ti1	71.32 (9)
C4—Ti1—C1	56.82 (5)	C23—C19—Ti1	69.70 (8)
C21—Ti1—C1	136.51 (5)	C24—C19—Ti1	126.05 (9)
C22—Ti1—C1	131.25 (5)	C21—C20—C19	109.03 (14)
C23—Ti1—C1	144.55 (5)	C21—C20—Ti1	69.36 (9)
C5—Ti1—C1	33.53 (6)	C19—C20—Ti1	75.36 (9)
C2—Ti1—C1	33.55 (5)	C21—C20—H20	125.5
C20—Ti1—C1	157.43 (6)	C19—C20—H20	125.5
C19—Ti1—C1	166.62 (5)	Ti1—C20—H20	121.4
C3—Ti1—Br1	105.63 (6)	C20—C21—C22	107.74 (14)
C4—Ti1—Br1	134.96 (5)	C20—C21—Ti1	76.36 (9)
C21—Ti1—Br1	137.63 (4)	C22—C21—Ti1	72.78 (9)
C22—Ti1—Br1	116.18 (4)	C20—C21—H21	126.1
C23—Ti1—Br1	83.88 (4)	C22—C21—H21	126.1
C5—Ti1—Br1	117.61 (4)	Ti1—C21—H21	116.8
C2—Ti1—Br1	77.67 (5)	C23—C22—C21	107.82 (13)
C20—Ti1—Br1	111.13 (4)	C23—C22—Ti1	74.59 (8)
C19—Ti1—Br1	81.74 (3)	C21—C22—Ti1	72.18 (9)
C1—Ti1—Br1	84.89 (4)	C23—C22—H22	126.1
C3—Ti1—Br2	135.54 (5)	C21—C22—H22	126.1
C4—Ti1—Br2	105.43 (6)	Ti1—C22—H22	119.0
C21—Ti1—Br2	97.02 (5)	C22—C23—C19	108.70 (14)
C22—Ti1—Br2	131.15 (4)	C22—C23—Ti1	70.95 (9)
C23—Ti1—Br2	127.75 (4)	C19—C23—Ti1	76.43 (8)
C5—Ti1—Br2	78.11 (5)	C22—C23—H23	125.6
C2—Ti1—Br2	119.35 (4)	C19—C23—H23	125.6
C20—Ti1—Br2	77.06 (4)	Ti1—C23—H23	118.8
C19—Ti1—Br2	94.00 (3)	C19—C24—C31	114.59 (12)
C1—Ti1—Br2	86.43 (3)	C19—C24—C25	110.54 (12)
Br1—Ti1—Br2	93.627 (9)	C31—C24—C25	110.34 (12)
C5—C1—C2	107.07 (14)	C19—C24—H24	107.0
C5—C1—C6	124.61 (14)	C31—C24—H24	107.0
C2—C1—C6	128.24 (15)	C25—C24—H24	107.0
C5—C1—Ti1	70.56 (9)	C30—C25—C26	118.67 (15)
C2—C1—Ti1	70.76 (9)	C30—C25—C24	120.01 (14)
C6—C1—Ti1	126.29 (9)	C26—C25—C24	121.30 (14)
C3—C2—C1	108.52 (17)	C27—C26—C25	120.63 (17)
C3—C2—Ti1	69.07 (9)	C27—C26—H26	119.7
C1—C2—Ti1	75.69 (9)	C25—C26—H26	119.7
C3—C2—H2	125.7	C28—C27—C26	120.21 (19)
C1—C2—H2	125.7	C28—C27—H27	119.9
Ti1—C2—H2	121.2	C26—C27—H27	119.9
C2—C3—C4	108.03 (15)	C29—C28—C27	119.83 (18)
C2—C3—Ti1	76.54 (9)	C29—C28—H28	120.1
C4—C3—Ti1	72.34 (9)	C27—C28—H28	120.1
C2—C3—H3	126.0	C28—C29—C30	119.95 (19)
C4—C3—H3	126.0	C28—C29—H29	120.0
Ti1—C3—H3	117.1	C30—C29—H29	120.0
C5—C4—C3	107.83 (16)	C25—C30—C29	120.69 (18)
C5—C4—Ti1	76.26 (9)	C25—C30—H30	119.7
C3—C4—Ti1	72.33 (9)	C29—C30—H30	119.7
C5—C4—H4	126.1	C32—C31—C36	118.06 (16)
C3—C4—H4	126.1	C32—C31—C24	122.47 (15)
Ti1—C4—H4	117.3	C36—C31—C24	119.41 (15)
C4—C5—C1	108.55 (17)	C33—C32—C31	120.76 (18)
C4—C5—Ti1	69.23 (9)	C33—C32—H32	119.6
C1—C5—Ti1	75.90 (9)	C31—C32—H32	119.6
C4—C5—H5	125.7	C34—C33—C32	120.4 (2)
C1—C5—H5	125.7	C34—C33—H33	119.8
Ti1—C5—H5	120.8	C32—C33—H33	119.8
C1—C6—C7	109.98 (12)	C33—C34—C35	119.82 (19)
C1—C6—C13	114.55 (12)	C33—C34—H34	120.1
C7—C6—C13	109.12 (12)	C35—C34—H34	120.1
C1—C6—H6	107.6	C34—C35—C36	120.1 (2)
C7—C6—H6	107.6	C34—C35—H35	119.9
C13—C6—H6	107.6	C36—C35—H35	119.9
C8—C7—C12	118.61 (14)	C35—C36—C31	120.87 (19)
C8—C7—C6	120.86 (13)	C35—C36—H36	119.6
C12—C7—C6	120.51 (13)	C31—C36—H36	119.6
C5—C1—C2—C3	−0.11 (17)	C23—C19—C20—C21	−0.51 (17)
C6—C1—C2—C3	176.77 (14)	C24—C19—C20—C21	176.97 (14)
Ti1—C1—C2—C3	−61.69 (11)	Ti1—C19—C20—C21	−61.60 (11)
C5—C1—C2—Ti1	61.58 (11)	C23—C19—C20—Ti1	61.10 (10)
C6—C1—C2—Ti1	−121.53 (14)	C24—C19—C20—Ti1	−121.43 (13)
C1—C2—C3—C4	−0.08 (18)	C19—C20—C21—C22	−1.14 (18)
Ti1—C2—C3—C4	−66.05 (11)	Ti1—C20—C21—C22	−66.58 (11)
C1—C2—C3—Ti1	65.97 (11)	C19—C20—C21—Ti1	65.44 (11)
C2—C3—C4—C5	0.24 (19)	C20—C21—C22—C23	2.36 (18)
Ti1—C3—C4—C5	−68.63 (12)	Ti1—C21—C22—C23	−66.64 (11)
C2—C3—C4—Ti1	68.87 (11)	C20—C21—C22—Ti1	69.00 (12)
C3—C4—C5—C1	−0.31 (19)	C21—C22—C23—C19	−2.70 (17)
Ti1—C4—C5—C1	−66.29 (12)	Ti1—C22—C23—C19	−67.73 (10)
C3—C4—C5—Ti1	65.99 (11)	C21—C22—C23—Ti1	65.03 (11)
C2—C1—C5—C4	0.26 (18)	C20—C19—C23—C22	1.98 (17)
C6—C1—C5—C4	−176.77 (14)	C24—C19—C23—C22	−175.33 (14)
Ti1—C1—C5—C4	61.97 (11)	Ti1—C19—C23—C22	64.14 (10)
C2—C1—C5—Ti1	−61.71 (10)	C20—C19—C23—Ti1	−62.16 (10)
C6—C1—C5—Ti1	121.26 (13)	C24—C19—C23—Ti1	120.53 (15)
C5—C1—C6—C7	34.09 (19)	C20—C19—C24—C31	−166.87 (14)
C2—C1—C6—C7	−142.29 (15)	C23—C19—C24—C31	10.0 (2)
Ti1—C1—C6—C7	124.38 (11)	Ti1—C19—C24—C31	102.19 (13)
C5—C1—C6—C13	157.41 (14)	C20—C19—C24—C25	−41.45 (19)
C2—C1—C6—C13	−19.0 (2)	C23—C19—C24—C25	135.44 (15)
Ti1—C1—C6—C13	−112.30 (13)	Ti1—C19—C24—C25	−132.39 (11)
C1—C6—C7—C8	−131.93 (15)	C19—C24—C25—C30	130.58 (16)
C13—C6—C7—C8	101.62 (16)	C31—C24—C25—C30	−101.63 (18)
C1—C6—C7—C12	49.55 (18)	C19—C24—C25—C26	−51.0 (2)
C13—C6—C7—C12	−76.90 (16)	C31—C24—C25—C26	76.83 (19)
C12—C7—C8—C9	−0.1 (3)	C30—C25—C26—C27	1.4 (3)
C6—C7—C8—C9	−178.68 (16)	C24—C25—C26—C27	−177.11 (18)
C7—C8—C9—C10	−0.1 (3)	C25—C26—C27—C28	−0.4 (3)
C8—C9—C10—C11	0.1 (3)	C26—C27—C28—C29	−0.8 (4)
C9—C10—C11—C12	0.3 (3)	C27—C28—C29—C30	1.0 (4)
C10—C11—C12—C7	−0.5 (3)	C26—C25—C30—C29	−1.2 (3)
C8—C7—C12—C11	0.5 (2)	C24—C25—C30—C29	177.33 (18)
C6—C7—C12—C11	179.01 (15)	C28—C29—C30—C25	0.0 (3)
C1—C6—C13—C18	140.50 (15)	C19—C24—C31—C32	49.54 (19)
C7—C6—C13—C18	−95.72 (17)	C25—C24—C31—C32	−76.00 (17)
C1—C6—C13—C14	−45.1 (2)	C19—C24—C31—C36	−133.38 (14)
C7—C6—C13—C14	78.66 (18)	C25—C24—C31—C36	101.08 (16)
C18—C13—C14—C15	−0.3 (3)	C36—C31—C32—C33	−0.2 (2)
C6—C13—C14—C15	−174.78 (17)	C24—C31—C32—C33	176.93 (15)
C13—C14—C15—C16	0.4 (3)	C31—C32—C33—C34	−0.6 (3)
C14—C15—C16—C17	0.0 (3)	C32—C33—C34—C35	0.7 (3)
C15—C16—C17—C18	−0.4 (4)	C33—C34—C35—C36	−0.1 (3)
C14—C13—C18—C17	−0.1 (3)	C34—C35—C36—C31	−0.7 (3)
C6—C13—C18—C17	174.56 (18)	C32—C31—C36—C35	0.8 (2)
C16—C17—C18—C13	0.4 (3)	C24—C31—C36—C35	−176.42 (15)

Bis{η⁵-1-[bis(4-methylphenyl)methyl]cyclopentadienyl}difluoridotitanium(IV) n-hexane hemisolvate (nl185)

Crystal data

[TiBr2(C20H19)2]·0.5C6H14	Z = 2
Mr = 769.51	F(000) = 790
Triclinic, P1	Dx = 1.408 Mg m^−3
a = 10.9651 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.8250 (4) Å	Cell parameters from 5590 reflections
c = 16.6520 (5) Å	θ = 2.9–23.9°
α = 71.202 (2)°	µ = 2.47 mm^−1
β = 80.953 (1)°	T = 153 K
γ = 62.665 (2)°	Plate, red
V = 1815.62 (12) Å^3	0.33 × 0.17 × 0.09 mm

Data collection

Bruker APEXII CCD diffractometer	5324 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.053
φ and ω scans	θmax = 27.1°, θmin = 2.9°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −14→14
Tmin = 0.494, Tmax = 0.807	k = −15→13
27322 measured reflections	l = −21→21
7793 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.048	Hydrogen site location: difference Fourier map
wR(F^2) = 0.104	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.020P)^2 + 5.P] where P = (Fo^2 + 2Fc^2)/3
7793 reflections	(Δ/σ)max < 0.001
420 parameters	Δρmax = 0.66 e Å^−3
0 restraints	Δρmin = −0.52 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Br1	0.91827 (4)	0.38447 (4)	0.28830 (3)	0.02573 (12)
Br2	0.70611 (5)	0.49314 (4)	0.46760 (3)	0.02898 (13)
Ti1	0.69735 (7)	0.39012 (7)	0.35944 (5)	0.01879 (17)
C1	0.8008 (4)	0.1595 (4)	0.3623 (3)	0.0207 (9)
C2	0.6593 (5)	0.2020 (4)	0.3783 (3)	0.0259 (10)
H2	0.595342	0.207372	0.343161	0.031*
C3	0.6283 (5)	0.2356 (4)	0.4559 (3)	0.0320 (11)
H3	0.539736	0.269736	0.481021	0.038*
C4	0.7505 (5)	0.2096 (4)	0.4886 (3)	0.0337 (12)
H4	0.760230	0.220631	0.540916	0.040*
C5	0.8563 (5)	0.1646 (4)	0.4316 (3)	0.0273 (10)
H5	0.950187	0.141312	0.438144	0.033*
C6	0.8853 (4)	0.1022 (4)	0.2915 (3)	0.0215 (9)
H6	0.962036	0.129103	0.277441	0.026*
C7	0.8030 (4)	0.1565 (4)	0.2111 (3)	0.0215 (9)
C8	0.7093 (5)	0.1113 (4)	0.2037 (3)	0.0283 (10)
H8	0.697716	0.043721	0.249250	0.034*
C9	0.6328 (5)	0.1637 (5)	0.1307 (3)	0.0367 (12)
H9	0.569099	0.131881	0.127231	0.044*
C10	0.6477 (5)	0.2620 (5)	0.0626 (3)	0.0343 (11)
C11	0.7412 (5)	0.3053 (5)	0.0703 (3)	0.0328 (11)
H11	0.753168	0.372251	0.024433	0.039*
C12	0.8185 (5)	0.2543 (4)	0.1429 (3)	0.0261 (10)
H12	0.882201	0.286392	0.145904	0.031*
C13	0.5644 (6)	0.3179 (6)	−0.0172 (3)	0.0530 (15)
H13A	0.624787	0.287385	−0.063422	0.080*
H13B	0.522103	0.415146	−0.032905	0.080*
H13C	0.492564	0.287308	−0.006830	0.080*
C14	0.9499 (4)	−0.0498 (4)	0.3202 (3)	0.0214 (9)
C15	1.0511 (5)	−0.1189 (4)	0.2692 (3)	0.0286 (10)
H15	1.086137	−0.072078	0.221441	0.034*
C16	1.1011 (5)	−0.2548 (4)	0.2875 (3)	0.0294 (11)
H16	1.169716	−0.299608	0.251523	0.035*
C17	1.0546 (4)	−0.3274 (4)	0.3561 (3)	0.0265 (10)
C18	0.9580 (5)	−0.2591 (4)	0.4091 (3)	0.0296 (11)
H18	0.926318	−0.306932	0.458184	0.035*
C19	0.9071 (4)	−0.1226 (4)	0.3918 (3)	0.0260 (10)
H19	0.842035	−0.078533	0.429486	0.031*
C20	1.0989 (5)	−0.4728 (5)	0.3717 (3)	0.0363 (12)
H20A	1.149385	−0.499974	0.321915	0.054*
H20B	1.017874	−0.490299	0.381960	0.054*
H20C	1.158439	−0.523110	0.421348	0.054*
C21	0.5841 (4)	0.6220 (4)	0.2719 (2)	0.0193 (9)
C22	0.6234 (4)	0.5384 (4)	0.2191 (3)	0.0213 (9)
H22	0.686723	0.536616	0.172965	0.026*
C23	0.5536 (4)	0.4580 (4)	0.2458 (3)	0.0250 (10)
H23	0.561788	0.392615	0.221236	0.030*
C24	0.4687 (4)	0.4921 (4)	0.3162 (3)	0.0252 (10)
H24	0.409807	0.453823	0.347272	0.030*
C25	0.4881 (4)	0.5925 (4)	0.3311 (3)	0.0236 (10)
H25	0.443571	0.634393	0.374487	0.028*
C26	0.6402 (4)	0.7187 (4)	0.2690 (3)	0.0201 (9)
H26	0.720859	0.667763	0.307746	0.024*
C27	0.6940 (4)	0.7721 (4)	0.1824 (3)	0.0205 (9)
C28	0.6212 (5)	0.8227 (4)	0.1088 (3)	0.0285 (10)
H28	0.535703	0.819528	0.110644	0.034*
C29	0.6700 (5)	0.8781 (5)	0.0321 (3)	0.0341 (12)
H29	0.618520	0.909953	−0.017860	0.041*
C30	0.7919 (5)	0.8880 (5)	0.0266 (3)	0.0322 (11)
C31	0.8654 (5)	0.8375 (5)	0.1002 (3)	0.0365 (12)
H31	0.950086	0.842009	0.098357	0.044*
C32	0.8174 (5)	0.7805 (5)	0.1766 (3)	0.0297 (11)
H32	0.870124	0.746221	0.226302	0.036*
C33	0.8403 (6)	0.9539 (6)	−0.0566 (3)	0.0532 (16)
H33A	0.939172	0.925635	−0.054056	0.080*
H33B	0.791349	1.050525	−0.067571	0.080*
H33C	0.822119	0.928435	−0.102273	0.080*
C34	0.5399 (4)	0.8339 (4)	0.3035 (2)	0.0186 (9)
C35	0.5870 (4)	0.8675 (4)	0.3606 (3)	0.0223 (9)
H35	0.677879	0.813510	0.381337	0.027*
C36	0.5035 (4)	0.9790 (4)	0.3880 (3)	0.0246 (10)
H36	0.539106	1.000181	0.426699	0.030*
C37	0.3704 (5)	1.0596 (4)	0.3604 (3)	0.0275 (10)
C38	0.3233 (5)	1.0227 (5)	0.3048 (3)	0.0357 (12)
H38	0.231566	1.074725	0.285237	0.043*
C39	0.4071 (5)	0.9115 (5)	0.2770 (3)	0.0319 (11)
H39	0.371457	0.889158	0.239046	0.038*
C40	0.2834 (6)	1.1808 (5)	0.3890 (3)	0.0437 (13)
H40A	0.300682	1.255495	0.352002	0.066*
H40B	0.306244	1.164303	0.447517	0.066*
H40C	0.186356	1.202244	0.386094	0.066*
C41	1.2119 (7)	0.4303 (8)	0.1413 (4)	0.079 (2)
H41A	1.208354	0.519308	0.120739	0.118*
H41B	1.306745	0.364046	0.155276	0.118*
H41C	1.153630	0.424550	0.192027	0.118*
C42	1.1609 (6)	0.4042 (7)	0.0730 (4)	0.0660 (18)
H42A	1.153180	0.319539	0.097258	0.079*
H42B	1.230560	0.392662	0.026870	0.079*
C43	1.0235 (6)	0.5119 (6)	0.0349 (3)	0.0501 (15)
H43A	0.952977	0.520860	0.080578	0.060*
H43B	1.029960	0.597391	0.012738	0.060*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.0229 (2)	0.0228 (2)	0.0321 (3)	−0.01106 (19)	0.00038 (19)	−0.00741 (19)
Br2	0.0404 (3)	0.0226 (3)	0.0230 (2)	−0.0105 (2)	−0.0055 (2)	−0.00795 (19)
Ti1	0.0223 (4)	0.0142 (4)	0.0195 (4)	−0.0077 (3)	−0.0002 (3)	−0.0048 (3)
C1	0.026 (2)	0.011 (2)	0.021 (2)	−0.0071 (18)	0.0023 (18)	−0.0033 (17)
C2	0.032 (3)	0.017 (2)	0.032 (3)	−0.016 (2)	0.006 (2)	−0.0049 (19)
C3	0.041 (3)	0.015 (2)	0.033 (3)	−0.013 (2)	0.014 (2)	−0.005 (2)
C4	0.055 (3)	0.019 (2)	0.020 (2)	−0.014 (2)	0.000 (2)	−0.0004 (19)
C5	0.036 (3)	0.015 (2)	0.026 (2)	−0.009 (2)	−0.007 (2)	−0.0010 (18)
C6	0.025 (2)	0.013 (2)	0.026 (2)	−0.0086 (18)	0.0027 (18)	−0.0069 (17)
C7	0.022 (2)	0.014 (2)	0.024 (2)	−0.0020 (18)	0.0010 (18)	−0.0081 (17)
C8	0.035 (3)	0.024 (3)	0.032 (3)	−0.017 (2)	0.001 (2)	−0.010 (2)
C9	0.034 (3)	0.031 (3)	0.051 (3)	−0.013 (2)	−0.007 (2)	−0.017 (2)
C10	0.040 (3)	0.025 (3)	0.036 (3)	−0.007 (2)	−0.009 (2)	−0.012 (2)
C11	0.041 (3)	0.026 (3)	0.028 (3)	−0.014 (2)	−0.002 (2)	−0.005 (2)
C12	0.029 (2)	0.024 (2)	0.026 (2)	−0.012 (2)	0.001 (2)	−0.0060 (19)
C13	0.058 (4)	0.052 (4)	0.045 (3)	−0.017 (3)	−0.021 (3)	−0.011 (3)
C14	0.022 (2)	0.016 (2)	0.025 (2)	−0.0063 (18)	−0.0032 (18)	−0.0060 (18)
C15	0.028 (2)	0.022 (3)	0.033 (3)	−0.010 (2)	0.003 (2)	−0.008 (2)
C16	0.026 (2)	0.024 (3)	0.038 (3)	−0.005 (2)	0.001 (2)	−0.017 (2)
C17	0.025 (2)	0.018 (2)	0.037 (3)	−0.0080 (19)	−0.014 (2)	−0.005 (2)
C18	0.030 (3)	0.019 (2)	0.034 (3)	−0.011 (2)	−0.001 (2)	0.000 (2)
C19	0.026 (2)	0.017 (2)	0.028 (2)	−0.0044 (19)	0.0033 (19)	−0.0062 (19)
C20	0.037 (3)	0.023 (3)	0.050 (3)	−0.009 (2)	−0.017 (2)	−0.011 (2)
C21	0.019 (2)	0.014 (2)	0.020 (2)	−0.0048 (17)	−0.0082 (17)	0.0003 (17)
C22	0.024 (2)	0.019 (2)	0.017 (2)	−0.0060 (18)	−0.0035 (17)	−0.0033 (17)
C23	0.029 (2)	0.019 (2)	0.029 (2)	−0.010 (2)	−0.0072 (19)	−0.0077 (19)
C24	0.021 (2)	0.019 (2)	0.032 (3)	−0.0085 (19)	−0.0021 (19)	−0.0024 (19)
C25	0.019 (2)	0.021 (2)	0.027 (2)	−0.0042 (18)	0.0017 (18)	−0.0089 (19)
C26	0.020 (2)	0.014 (2)	0.022 (2)	−0.0032 (17)	−0.0051 (17)	−0.0034 (17)
C27	0.022 (2)	0.014 (2)	0.024 (2)	−0.0059 (18)	−0.0032 (18)	−0.0042 (17)
C28	0.029 (3)	0.027 (3)	0.030 (3)	−0.011 (2)	−0.002 (2)	−0.010 (2)
C29	0.035 (3)	0.028 (3)	0.023 (2)	−0.003 (2)	−0.004 (2)	−0.002 (2)
C30	0.030 (3)	0.024 (3)	0.032 (3)	−0.008 (2)	0.009 (2)	−0.004 (2)
C31	0.030 (3)	0.037 (3)	0.044 (3)	−0.016 (2)	0.009 (2)	−0.014 (2)
C32	0.030 (3)	0.027 (3)	0.033 (3)	−0.012 (2)	−0.003 (2)	−0.008 (2)
C33	0.049 (3)	0.050 (4)	0.039 (3)	−0.017 (3)	0.019 (3)	−0.002 (3)
C34	0.028 (2)	0.012 (2)	0.016 (2)	−0.0099 (18)	−0.0019 (17)	−0.0015 (16)
C35	0.025 (2)	0.017 (2)	0.026 (2)	−0.0103 (19)	0.0014 (19)	−0.0059 (18)
C36	0.032 (3)	0.022 (2)	0.025 (2)	−0.014 (2)	−0.0014 (19)	−0.0086 (19)
C37	0.033 (3)	0.015 (2)	0.029 (2)	−0.008 (2)	0.003 (2)	−0.0057 (19)
C38	0.028 (3)	0.026 (3)	0.043 (3)	0.001 (2)	−0.007 (2)	−0.014 (2)
C39	0.033 (3)	0.028 (3)	0.036 (3)	−0.008 (2)	−0.011 (2)	−0.014 (2)
C40	0.055 (3)	0.023 (3)	0.043 (3)	−0.004 (2)	0.000 (3)	−0.014 (2)
C41	0.080 (5)	0.118 (7)	0.043 (4)	−0.059 (5)	0.018 (4)	−0.015 (4)
C42	0.057 (4)	0.070 (5)	0.073 (5)	−0.032 (4)	0.016 (4)	−0.024 (4)
C43	0.055 (4)	0.054 (4)	0.048 (3)	−0.030 (3)	0.020 (3)	−0.024 (3)

Geometric parameters (Å, º)

Br1—Ti1	2.5051 (8)	C20—H20C	0.9800
Br2—Ti1	2.5126 (8)	C21—C22	1.409 (6)
Ti1—C3	2.343 (4)	C21—C25	1.411 (6)
Ti1—C24	2.343 (4)	C21—C26	1.513 (6)
Ti1—C23	2.346 (4)	C22—C23	1.405 (6)
Ti1—C2	2.362 (4)	C22—H22	0.9500
Ti1—C25	2.405 (4)	C23—C24	1.421 (6)
Ti1—C4	2.411 (4)	C23—H23	0.9500
Ti1—C1	2.412 (4)	C24—C25	1.399 (6)
Ti1—C22	2.417 (4)	C24—H24	0.9500
Ti1—C5	2.432 (4)	C25—H25	0.9500
Ti1—C21	2.460 (4)	C26—C27	1.522 (6)
C1—C2	1.403 (6)	C26—C34	1.525 (5)
C1—C5	1.417 (6)	C26—H26	1.0000
C1—C6	1.517 (5)	C27—C28	1.377 (6)
C2—C3	1.418 (6)	C27—C32	1.387 (6)
C2—H2	0.9500	C28—C29	1.383 (6)
C3—C4	1.389 (7)	C28—H28	0.9500
C3—H3	0.9500	C29—C30	1.381 (7)
C4—C5	1.394 (6)	C29—H29	0.9500
C4—H4	0.9500	C30—C31	1.380 (7)
C5—H5	0.9500	C30—C33	1.504 (6)
C6—C7	1.521 (6)	C31—C32	1.383 (6)
C6—C14	1.531 (6)	C31—H31	0.9500
C6—H6	1.0000	C32—H32	0.9500
C7—C12	1.389 (6)	C33—H33A	0.9800
C7—C8	1.393 (6)	C33—H33B	0.9800
C8—C9	1.386 (6)	C33—H33C	0.9800
C8—H8	0.9500	C34—C39	1.368 (6)
C9—C10	1.389 (7)	C34—C35	1.383 (6)
C9—H9	0.9500	C35—C36	1.390 (6)
C10—C11	1.376 (7)	C35—H35	0.9500
C10—C13	1.516 (7)	C36—C37	1.379 (6)
C11—C12	1.387 (6)	C36—H36	0.9500
C11—H11	0.9500	C37—C38	1.390 (6)
C12—H12	0.9500	C37—C40	1.494 (6)
C13—H13A	0.9800	C38—C39	1.390 (6)
C13—H13B	0.9800	C38—H38	0.9500
C13—H13C	0.9800	C39—H39	0.9500
C14—C19	1.385 (6)	C40—H40A	0.9800
C14—C15	1.391 (6)	C40—H40B	0.9800
C15—C16	1.380 (6)	C40—H40C	0.9800
C15—H15	0.9500	C41—C42	1.511 (9)
C16—C17	1.373 (6)	C41—H41A	0.9800
C16—H16	0.9500	C41—H41B	0.9800
C17—C18	1.391 (6)	C41—H41C	0.9800
C17—C20	1.498 (6)	C42—C43	1.521 (8)
C18—C19	1.387 (6)	C42—H42A	0.9900
C18—H18	0.9500	C42—H42B	0.9900
C19—H19	0.9500	C43—C43^i	1.492 (11)
C20—H20A	0.9800	C43—H43A	0.9900
C20—H20B	0.9800	C43—H43B	0.9900
C3—Ti1—C24	82.44 (17)	C19—C14—C15	117.9 (4)
C3—Ti1—C23	99.56 (17)	C19—C14—C6	123.3 (4)
C24—Ti1—C23	35.28 (15)	C15—C14—C6	118.7 (4)
C3—Ti1—C2	35.08 (15)	C16—C15—C14	120.6 (4)
C24—Ti1—C2	79.29 (16)	C16—C15—H15	119.7
C23—Ti1—C2	77.32 (16)	C14—C15—H15	119.7
C3—Ti1—C25	103.43 (16)	C17—C16—C15	122.1 (4)
C24—Ti1—C25	34.24 (14)	C17—C16—H16	119.0
C23—Ti1—C25	57.05 (15)	C15—C16—H16	119.0
C2—Ti1—C25	112.05 (15)	C16—C17—C18	117.3 (4)
C3—Ti1—C4	33.94 (16)	C16—C17—C20	122.2 (4)
C24—Ti1—C4	114.99 (16)	C18—C17—C20	120.4 (4)
C23—Ti1—C4	132.07 (16)	C19—C18—C17	121.4 (4)
C2—Ti1—C4	56.75 (16)	C19—C18—H18	119.3
C25—Ti1—C4	125.97 (16)	C17—C18—H18	119.3
C3—Ti1—C1	57.47 (15)	C14—C19—C18	120.7 (4)
C24—Ti1—C1	109.58 (15)	C14—C19—H19	119.7
C23—Ti1—C1	93.54 (15)	C18—C19—H19	119.7
C2—Ti1—C1	34.17 (14)	C17—C20—H20A	109.5
C25—Ti1—C1	143.81 (15)	C17—C20—H20B	109.5
C4—Ti1—C1	56.53 (15)	H20A—C20—H20B	109.5
C3—Ti1—C22	133.74 (16)	C17—C20—H20C	109.5
C24—Ti1—C22	57.27 (14)	H20A—C20—H20C	109.5
C23—Ti1—C22	34.26 (14)	H20B—C20—H20C	109.5
C2—Ti1—C22	108.76 (15)	C22—C21—C25	106.7 (4)
C25—Ti1—C22	55.95 (14)	C22—C21—C26	126.7 (4)
C4—Ti1—C22	165.50 (16)	C25—C21—C26	126.6 (4)
C1—Ti1—C22	112.44 (14)	C22—C21—Ti1	71.5 (2)
C3—Ti1—C5	56.36 (16)	C25—C21—Ti1	71.0 (2)
C24—Ti1—C5	134.60 (15)	C26—C21—Ti1	119.8 (3)
C23—Ti1—C5	127.44 (15)	C23—C22—C21	108.9 (4)
C2—Ti1—C5	56.31 (16)	C23—C22—Ti1	70.1 (2)
C25—Ti1—C5	158.78 (15)	C21—C22—Ti1	74.9 (2)
C4—Ti1—C5	33.44 (15)	C23—C22—H22	125.5
C1—Ti1—C5	34.01 (14)	C21—C22—H22	125.5
C22—Ti1—C5	141.59 (15)	Ti1—C22—H22	121.1
C3—Ti1—C21	136.57 (16)	C22—C23—C24	107.7 (4)
C24—Ti1—C21	57.01 (14)	C22—C23—Ti1	75.6 (2)
C23—Ti1—C21	56.85 (14)	C24—C23—Ti1	72.2 (2)
C2—Ti1—C21	132.67 (15)	C22—C23—H23	126.1
C25—Ti1—C21	33.69 (13)	C24—C23—H23	126.1
C4—Ti1—C21	155.81 (15)	Ti1—C23—H23	118.0
C1—Ti1—C21	145.98 (14)	C25—C24—C23	107.2 (4)
C22—Ti1—C21	33.58 (13)	C25—C24—Ti1	75.3 (2)
C5—Ti1—C21	167.06 (15)	C23—C24—Ti1	72.5 (2)
C3—Ti1—Br1	135.81 (12)	C25—C24—H24	126.4
C24—Ti1—Br1	134.78 (11)	C23—C24—H24	126.4
C23—Ti1—Br1	103.59 (11)	Ti1—C24—H24	117.8
C2—Ti1—Br1	116.66 (11)	C24—C25—C21	109.5 (4)
C25—Ti1—Br1	120.76 (10)	C24—C25—Ti1	70.5 (2)
C4—Ti1—Br1	108.40 (12)	C21—C25—Ti1	75.3 (2)
C1—Ti1—Br1	83.81 (10)	C24—C25—H25	125.2
C22—Ti1—Br1	77.57 (10)	C21—C25—H25	125.2
C5—Ti1—Br1	79.76 (11)	Ti1—C25—H25	120.6
C21—Ti1—Br1	87.36 (10)	C21—C26—C27	114.6 (3)
C3—Ti1—Br2	95.17 (12)	C21—C26—C34	113.4 (3)
C24—Ti1—Br2	107.01 (11)	C27—C26—C34	109.7 (3)
C23—Ti1—Br2	135.14 (11)	C21—C26—H26	106.2
C2—Ti1—Br2	129.77 (11)	C27—C26—H26	106.2
C25—Ti1—Br2	78.39 (11)	C34—C26—H26	106.2
C4—Ti1—Br2	76.99 (12)	C28—C27—C32	117.2 (4)
C1—Ti1—Br2	129.51 (10)	C28—C27—C26	123.1 (4)
C22—Ti1—Br2	116.32 (10)	C32—C27—C26	119.4 (4)
C5—Ti1—Br2	95.85 (11)	C27—C28—C29	121.3 (4)
C21—Ti1—Br2	83.80 (10)	C27—C28—H28	119.4
Br1—Ti1—Br2	94.24 (3)	C29—C28—H28	119.4
C2—C1—C5	106.7 (4)	C30—C29—C28	121.4 (4)
C2—C1—C6	128.3 (4)	C30—C29—H29	119.3
C5—C1—C6	124.6 (4)	C28—C29—H29	119.3
C2—C1—Ti1	71.0 (2)	C31—C30—C29	117.5 (4)
C5—C1—Ti1	73.8 (2)	C31—C30—C33	121.7 (5)
C6—C1—Ti1	126.0 (3)	C29—C30—C33	120.8 (5)
C1—C2—C3	108.3 (4)	C30—C31—C32	120.9 (4)
C1—C2—Ti1	74.9 (2)	C30—C31—H31	119.5
C3—C2—Ti1	71.7 (2)	C32—C31—H31	119.5
C1—C2—H2	125.9	C31—C32—C27	121.5 (4)
C3—C2—H2	125.9	C31—C32—H32	119.2
Ti1—C2—H2	119.4	C27—C32—H32	119.2
C4—C3—C2	107.8 (4)	C30—C33—H33A	109.5
C4—C3—Ti1	75.7 (3)	C30—C33—H33B	109.5
C2—C3—Ti1	73.2 (2)	H33A—C33—H33B	109.5
C4—C3—H3	126.1	C30—C33—H33C	109.5
C2—C3—H3	126.1	H33A—C33—H33C	109.5
Ti1—C3—H3	117.0	H33B—C33—H33C	109.5
C3—C4—C5	108.4 (4)	C39—C34—C35	117.8 (4)
C3—C4—Ti1	70.3 (3)	C39—C34—C26	123.3 (4)
C5—C4—Ti1	74.1 (2)	C35—C34—C26	118.7 (4)
C3—C4—H4	125.8	C34—C35—C36	121.1 (4)
C5—C4—H4	125.8	C34—C35—H35	119.4
Ti1—C4—H4	121.4	C36—C35—H35	119.4
C4—C5—C1	108.7 (4)	C37—C36—C35	121.6 (4)
C4—C5—Ti1	72.4 (3)	C37—C36—H36	119.2
C1—C5—Ti1	72.2 (2)	C35—C36—H36	119.2
C4—C5—H5	125.6	C36—C37—C38	116.7 (4)
C1—C5—H5	125.6	C36—C37—C40	120.8 (4)
Ti1—C5—H5	121.4	C38—C37—C40	122.5 (4)
C1—C6—C7	112.4 (3)	C37—C38—C39	121.7 (4)
C1—C6—C14	111.3 (3)	C37—C38—H38	119.1
C7—C6—C14	110.7 (3)	C39—C38—H38	119.1
C1—C6—H6	107.4	C34—C39—C38	121.0 (4)
C7—C6—H6	107.4	C34—C39—H39	119.5
C14—C6—H6	107.4	C38—C39—H39	119.5
C12—C7—C8	118.0 (4)	C37—C40—H40A	109.5
C12—C7—C6	120.5 (4)	C37—C40—H40B	109.5
C8—C7—C6	121.4 (4)	H40A—C40—H40B	109.5
C9—C8—C7	120.8 (4)	C37—C40—H40C	109.5
C9—C8—H8	119.6	H40A—C40—H40C	109.5
C7—C8—H8	119.6	H40B—C40—H40C	109.5
C8—C9—C10	121.2 (4)	C42—C41—H41A	109.5
C8—C9—H9	119.4	C42—C41—H41B	109.5
C10—C9—H9	119.4	H41A—C41—H41B	109.5
C11—C10—C9	117.5 (4)	C42—C41—H41C	109.5
C11—C10—C13	121.7 (5)	H41A—C41—H41C	109.5
C9—C10—C13	120.8 (5)	H41B—C41—H41C	109.5
C10—C11—C12	122.2 (4)	C41—C42—C43	115.3 (6)
C10—C11—H11	118.9	C41—C42—H42A	108.5
C12—C11—H11	118.9	C43—C42—H42A	108.5
C11—C12—C7	120.3 (4)	C41—C42—H42B	108.5
C11—C12—H12	119.9	C43—C42—H42B	108.5
C7—C12—H12	119.9	H42A—C42—H42B	107.5
C10—C13—H13A	109.5	C43^i—C43—C42	115.0 (6)
C10—C13—H13B	109.5	C43^i—C43—H43A	108.5
H13A—C13—H13B	109.5	C42—C43—H43A	108.5
C10—C13—H13C	109.5	C43^i—C43—H43B	108.5
H13A—C13—H13C	109.5	C42—C43—H43B	108.5
H13B—C13—H13C	109.5	H43A—C43—H43B	107.5
C5—C1—C2—C3	1.2 (5)	C26—C21—C22—C23	176.2 (4)
C6—C1—C2—C3	174.2 (4)	Ti1—C21—C22—C23	62.3 (3)
Ti1—C1—C2—C3	−64.4 (3)	C25—C21—C22—Ti1	−62.7 (3)
C5—C1—C2—Ti1	65.6 (3)	C26—C21—C22—Ti1	113.9 (4)
C6—C1—C2—Ti1	−121.3 (4)	C21—C22—C23—C24	0.3 (5)
C1—C2—C3—C4	−1.9 (5)	Ti1—C22—C23—C24	65.6 (3)
Ti1—C2—C3—C4	−68.4 (3)	C21—C22—C23—Ti1	−65.4 (3)
C1—C2—C3—Ti1	66.5 (3)	C22—C23—C24—C25	0.0 (5)
C2—C3—C4—C5	1.9 (5)	Ti1—C23—C24—C25	67.9 (3)
Ti1—C3—C4—C5	−64.8 (3)	C22—C23—C24—Ti1	−67.9 (3)
C2—C3—C4—Ti1	66.7 (3)	C23—C24—C25—C21	−0.3 (5)
C3—C4—C5—C1	−1.2 (5)	Ti1—C24—C25—C21	65.7 (3)
Ti1—C4—C5—C1	−63.5 (3)	C23—C24—C25—Ti1	−66.0 (3)
C3—C4—C5—Ti1	62.4 (3)	C22—C21—C25—C24	0.5 (5)
C2—C1—C5—C4	−0.1 (5)	C26—C21—C25—C24	−176.2 (4)
C6—C1—C5—C4	−173.4 (4)	Ti1—C21—C25—C24	−62.6 (3)
Ti1—C1—C5—C4	63.7 (3)	C22—C21—C25—Ti1	63.1 (3)
C2—C1—C5—Ti1	−63.8 (3)	C26—C21—C25—Ti1	−113.5 (4)
C6—C1—C5—Ti1	122.9 (4)	C22—C21—C26—C27	27.4 (6)
C2—C1—C6—C7	30.7 (6)	C25—C21—C26—C27	−156.6 (4)
C5—C1—C6—C7	−157.4 (4)	Ti1—C21—C26—C27	115.8 (3)
Ti1—C1—C6—C7	−62.7 (4)	C22—C21—C26—C34	154.3 (4)
C2—C1—C6—C14	−94.1 (5)	C25—C21—C26—C34	−29.7 (6)
C5—C1—C6—C14	77.8 (5)	Ti1—C21—C26—C34	−117.3 (3)
Ti1—C1—C6—C14	172.5 (3)	C21—C26—C27—C28	48.7 (5)
C1—C6—C7—C12	102.2 (4)	C34—C26—C27—C28	−80.0 (5)
C14—C6—C7—C12	−132.6 (4)	C21—C26—C27—C32	−136.4 (4)
C1—C6—C7—C8	−77.1 (5)	C34—C26—C27—C32	94.9 (4)
C14—C6—C7—C8	48.0 (5)	C32—C27—C28—C29	0.8 (6)
C12—C7—C8—C9	−0.7 (6)	C26—C27—C28—C29	175.8 (4)
C6—C7—C8—C9	178.6 (4)	C27—C28—C29—C30	−1.7 (7)
C7—C8—C9—C10	0.4 (7)	C28—C29—C30—C31	1.6 (7)
C8—C9—C10—C11	0.0 (7)	C28—C29—C30—C33	−177.3 (5)
C8—C9—C10—C13	179.5 (5)	C29—C30—C31—C32	−0.7 (7)
C9—C10—C11—C12	−0.2 (7)	C33—C30—C31—C32	178.2 (5)
C13—C10—C11—C12	−179.6 (5)	C30—C31—C32—C27	−0.2 (7)
C10—C11—C12—C7	−0.2 (7)	C28—C27—C32—C31	0.1 (6)
C8—C7—C12—C11	0.6 (6)	C26—C27—C32—C31	−175.1 (4)
C6—C7—C12—C11	−178.8 (4)	C21—C26—C34—C39	−51.4 (5)
C1—C6—C14—C19	16.2 (6)	C27—C26—C34—C39	78.0 (5)
C7—C6—C14—C19	−109.6 (5)	C21—C26—C34—C35	132.8 (4)
C1—C6—C14—C15	−167.9 (4)	C27—C26—C34—C35	−97.8 (4)
C7—C6—C14—C15	66.4 (5)	C39—C34—C35—C36	−2.0 (6)
C19—C14—C15—C16	3.5 (7)	C26—C34—C35—C36	174.0 (4)
C6—C14—C15—C16	−172.7 (4)	C34—C35—C36—C37	0.7 (6)
C14—C15—C16—C17	−0.4 (7)	C35—C36—C37—C38	0.9 (6)
C15—C16—C17—C18	−2.4 (7)	C35—C36—C37—C40	−178.5 (4)
C15—C16—C17—C20	174.3 (4)	C36—C37—C38—C39	−1.2 (7)
C16—C17—C18—C19	2.2 (7)	C40—C37—C38—C39	178.1 (5)
C20—C17—C18—C19	−174.5 (4)	C35—C34—C39—C38	1.7 (7)
C15—C14—C19—C18	−3.7 (7)	C26—C34—C39—C38	−174.2 (4)
C6—C14—C19—C18	172.3 (4)	C37—C38—C39—C34	−0.1 (8)
C17—C18—C19—C14	0.8 (7)	C41—C42—C43—C43^i	177.6 (6)
C25—C21—C22—C23	−0.5 (5)

Symmetry code: (i) −x+2, −y+1, −z.

Bis{η⁵-1-[bis(adamantan-2-yl)methyl]cyclopentadienyl}difluoridotitanium(IV) (nl186)

Crystal data

[TiBr2(C15H19)2]	F(000) = 1240
Mr = 606.32	Dx = 1.607 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 12.2988 (2) Å	Cell parameters from 4418 reflections
b = 6.7561 (1) Å	θ = 2.7–26.0°
c = 30.1686 (7) Å	µ = 3.55 mm^−1
β = 91.909 (2)°	T = 153 K
V = 2505.38 (8) Å^3	Plate, yellow
Z = 4	0.17 × 0.13 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer	2206 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.056
φ and ω scans	θmax = 27.0°, θmin = 3.4°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −15→15
Tmin = 0.589, Tmax = 0.755	k = −8→8
18038 measured reflections	l = −38→38
2706 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.040	Hydrogen site location: difference Fourier map
wR(F^2) = 0.074	H-atom parameters constrained
S = 1.11	w = 1/[σ^2(Fo^2) + (0.020P)^2 + 10.P] where P = (Fo^2 + 2Fc^2)/3
2706 reflections	(Δ/σ)max < 0.001
150 parameters	Δρmax = 0.85 e Å^−3
0 restraints	Δρmin = −1.39 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Br1	0.15084 (3)	0.21932 (5)	0.24798 (2)	0.01741 (10)
Ti1	0.000000	−0.03626 (12)	0.250000	0.01204 (19)
C1	0.0234 (3)	−0.0002 (5)	0.33103 (11)	0.0147 (7)
C2	−0.0774 (3)	−0.0934 (5)	0.32129 (11)	0.0183 (8)
H2	−0.146601	−0.041433	0.328128	0.022*
C3	−0.0596 (3)	−0.2747 (5)	0.29994 (11)	0.0211 (8)
H3	−0.113822	−0.365399	0.289699	0.025*
C4	0.0543 (3)	−0.2971 (5)	0.29650 (11)	0.0218 (8)
H4	0.090246	−0.406935	0.283881	0.026*
C5	0.1044 (3)	−0.1295 (5)	0.31492 (11)	0.0172 (7)
H5	0.180511	−0.105590	0.316449	0.021*
C6	0.0413 (3)	0.1934 (5)	0.35504 (11)	0.0155 (7)
H6	0.035898	0.302101	0.332567	0.019*
C7	−0.0450 (3)	0.2322 (5)	0.38996 (11)	0.0180 (7)
H7	−0.119234	0.224091	0.375499	0.022*
C8	−0.0354 (3)	0.0797 (5)	0.42726 (11)	0.0211 (8)
H8A	−0.046721	−0.054904	0.415004	0.025*
H8B	−0.091932	0.104728	0.449176	0.025*
C9	0.0779 (3)	0.0938 (6)	0.45000 (12)	0.0243 (8)
H9	0.084293	−0.006679	0.474281	0.029*
C10	0.1645 (3)	0.0533 (6)	0.41572 (12)	0.0261 (9)
H10A	0.237898	0.060682	0.430137	0.031*
H10B	0.154474	−0.081379	0.403314	0.031*
C11	0.1545 (3)	0.2068 (6)	0.37840 (12)	0.0211 (8)
H11	0.211613	0.180363	0.356309	0.025*
C12	0.1713 (3)	0.4146 (6)	0.39766 (13)	0.0277 (9)
H12A	0.164871	0.514213	0.373642	0.033*
H12B	0.244956	0.425326	0.411708	0.033*
C13	0.0850 (3)	0.4544 (6)	0.43230 (12)	0.0248 (8)
H13	0.095630	0.590212	0.444890	0.030*
C14	−0.0276 (3)	0.4400 (5)	0.40955 (12)	0.0228 (8)
H14A	−0.034210	0.540018	0.385626	0.027*
H14B	−0.084092	0.467793	0.431317	0.027*
C15	0.0940 (3)	0.3019 (6)	0.46961 (12)	0.0267 (8)
H15A	0.037892	0.328193	0.491660	0.032*
H15B	0.166383	0.311352	0.484800	0.032*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.01687 (17)	0.01429 (16)	0.02129 (18)	−0.00305 (14)	0.00391 (12)	−0.00012 (15)
Ti1	0.0147 (4)	0.0107 (4)	0.0109 (4)	0.000	0.0022 (3)	0.000
C1	0.0184 (18)	0.0163 (17)	0.0095 (17)	0.0009 (13)	0.0023 (13)	0.0023 (13)
C2	0.0244 (19)	0.0203 (18)	0.0107 (17)	−0.0041 (15)	0.0064 (14)	0.0015 (14)
C3	0.032 (2)	0.0154 (17)	0.0162 (18)	−0.0078 (15)	0.0020 (15)	0.0035 (15)
C4	0.040 (2)	0.0131 (16)	0.0124 (18)	0.0060 (16)	0.0006 (15)	0.0015 (15)
C5	0.0216 (19)	0.0198 (17)	0.0101 (17)	0.0048 (15)	−0.0027 (14)	0.0028 (14)
C6	0.0202 (17)	0.0141 (17)	0.0121 (17)	−0.0003 (14)	0.0004 (13)	0.0013 (14)
C7	0.0159 (17)	0.0212 (18)	0.0168 (18)	0.0026 (14)	0.0009 (13)	−0.0037 (14)
C8	0.024 (2)	0.025 (2)	0.0146 (19)	−0.0056 (15)	0.0073 (15)	−0.0015 (15)
C9	0.033 (2)	0.028 (2)	0.0115 (19)	0.0055 (16)	−0.0045 (16)	0.0024 (15)
C10	0.022 (2)	0.034 (2)	0.022 (2)	0.0105 (17)	−0.0066 (16)	−0.0073 (17)
C11	0.0149 (17)	0.0284 (19)	0.0204 (19)	−0.0042 (15)	0.0063 (14)	−0.0062 (16)
C12	0.025 (2)	0.033 (2)	0.025 (2)	−0.0114 (17)	0.0025 (16)	−0.0090 (17)
C13	0.031 (2)	0.025 (2)	0.018 (2)	−0.0032 (17)	0.0038 (16)	−0.0091 (16)
C14	0.027 (2)	0.023 (2)	0.018 (2)	0.0083 (16)	−0.0005 (16)	−0.0056 (15)
C15	0.029 (2)	0.036 (2)	0.0148 (19)	0.0022 (18)	−0.0027 (15)	−0.0049 (17)

Geometric parameters (Å, º)

Br1—Ti1	2.5366 (6)	C7—C8	1.527 (5)
Ti1—C4	2.336 (3)	C7—C14	1.536 (5)
Ti1—C4^i	2.336 (3)	C7—H7	1.0000
Ti1—C3	2.340 (3)	C8—C9	1.535 (5)
Ti1—C3^i	2.340 (3)	C8—H8A	0.9900
Ti1—C5^i	2.390 (3)	C8—H8B	0.9900
Ti1—C5	2.390 (3)	C9—C10	1.534 (5)
Ti1—C2^i	2.412 (3)	C9—C15	1.536 (5)
Ti1—C2	2.412 (3)	C9—H9	1.0000
Ti1—C1	2.464 (3)	C10—C11	1.533 (5)
Ti1—C1^i	2.464 (3)	C10—H10A	0.9900
C1—C2	1.412 (5)	C10—H10B	0.9900
C1—C5	1.422 (5)	C11—C12	1.531 (5)
C1—C6	1.508 (4)	C11—H11	1.0000
C2—C3	1.404 (5)	C12—C13	1.538 (5)
C2—H2	0.9500	C12—H12A	0.9900
C3—C4	1.415 (5)	C12—H12B	0.9900
C3—H3	0.9500	C13—C15	1.527 (5)
C4—C5	1.395 (5)	C13—C14	1.528 (5)
C4—H4	0.9500	C13—H13	1.0000
C5—H5	0.9500	C14—H14A	0.9900
C6—C11	1.542 (5)	C14—H14B	0.9900
C6—C7	1.543 (5)	C15—H15A	0.9900
C6—H6	1.0000	C15—H15B	0.9900
C4—Ti1—C4^i	82.05 (18)	C2—C3—C4	107.3 (3)
C4—Ti1—C3	35.24 (13)	C2—C3—Ti1	75.63 (19)
C4^i—Ti1—C3	77.17 (12)	C4—C3—Ti1	72.24 (19)
C4—Ti1—C3^i	77.17 (12)	C2—C3—H3	126.4
C4^i—Ti1—C3^i	35.24 (13)	C4—C3—H3	126.4
C3—Ti1—C3^i	92.98 (18)	Ti1—C3—H3	117.8
C4—Ti1—C5^i	115.34 (13)	C5—C4—C3	108.0 (3)
C4^i—Ti1—C5^i	34.32 (12)	C5—C4—Ti1	75.0 (2)
C3—Ti1—C5^i	100.07 (12)	C3—C4—Ti1	72.52 (19)
C3^i—Ti1—C5^i	57.45 (12)	C5—C4—H4	126.0
C4—Ti1—C5	34.32 (12)	C3—C4—H4	126.0
C4^i—Ti1—C5	115.34 (13)	Ti1—C4—H4	118.4
C3—Ti1—C5	57.45 (12)	C4—C5—C1	109.2 (3)
C3^i—Ti1—C5	100.08 (12)	C4—C5—Ti1	70.72 (19)
C5^i—Ti1—C5	149.42 (17)	C1—C5—Ti1	75.83 (19)
C4—Ti1—C2^i	107.54 (12)	C4—C5—H5	125.4
C4^i—Ti1—C2^i	57.11 (12)	C1—C5—H5	125.4
C3—Ti1—C2^i	127.24 (13)	Ti1—C5—H5	119.8
C3^i—Ti1—C2^i	34.34 (12)	C1—C6—C11	112.7 (3)
C5^i—Ti1—C2^i	56.23 (12)	C1—C6—C7	112.5 (3)
C5—Ti1—C2^i	118.13 (12)	C11—C6—C7	108.0 (3)
C4—Ti1—C2	57.11 (12)	C1—C6—H6	107.8
C4^i—Ti1—C2	107.54 (12)	C11—C6—H6	107.8
C3—Ti1—C2	34.34 (12)	C7—C6—H6	107.8
C3^i—Ti1—C2	127.25 (13)	C8—C7—C14	109.1 (3)
C5^i—Ti1—C2	118.12 (12)	C8—C7—C6	110.5 (3)
C5—Ti1—C2	56.23 (12)	C14—C7—C6	109.1 (3)
C2^i—Ti1—C2	161.57 (17)	C8—C7—H7	109.4
C4—Ti1—C1	57.12 (11)	C14—C7—H7	109.4
C4^i—Ti1—C1	133.78 (12)	C6—C7—H7	109.4
C3—Ti1—C1	57.18 (11)	C7—C8—C9	109.5 (3)
C3^i—Ti1—C1	132.69 (12)	C7—C8—H8A	109.8
C5^i—Ti1—C1	151.73 (11)	C9—C8—H8A	109.8
C5—Ti1—C1	34.04 (11)	C7—C8—H8B	109.8
C2^i—Ti1—C1	149.77 (11)	C9—C8—H8B	109.8
C2—Ti1—C1	33.65 (11)	H8A—C8—H8B	108.2
C4—Ti1—C1^i	133.78 (12)	C10—C9—C8	109.1 (3)
C4^i—Ti1—C1^i	57.12 (11)	C10—C9—C15	109.9 (3)
C3—Ti1—C1^i	132.69 (12)	C8—C9—C15	109.4 (3)
C3^i—Ti1—C1^i	57.17 (11)	C10—C9—H9	109.5
C5^i—Ti1—C1^i	34.04 (11)	C8—C9—H9	109.5
C5—Ti1—C1^i	151.73 (11)	C15—C9—H9	109.5
C2^i—Ti1—C1^i	33.65 (11)	C11—C10—C9	109.5 (3)
C2—Ti1—C1^i	149.77 (11)	C11—C10—H10A	109.8
C1—Ti1—C1^i	168.66 (15)	C9—C10—H10A	109.8
C4—Ti1—Br1	109.47 (9)	C11—C10—H10B	109.8
C4^i—Ti1—Br1	133.92 (9)	C9—C10—H10B	109.8
C3—Ti1—Br1	136.80 (9)	H10A—C10—H10B	108.2
C3^i—Ti1—Br1	102.02 (9)	C12—C11—C10	109.6 (3)
C5^i—Ti1—Br1	122.21 (8)	C12—C11—C6	109.6 (3)
C5—Ti1—Br1	79.98 (9)	C10—C11—C6	110.2 (3)
C2^i—Ti1—Br1	77.11 (9)	C12—C11—H11	109.1
C2—Ti1—Br1	116.17 (8)	C10—C11—H11	109.1
C1—Ti1—Br1	83.99 (8)	C6—C11—H11	109.1
C1^i—Ti1—Br1	88.30 (8)	C11—C12—C13	109.3 (3)
C4—Ti1—Br1^i	133.92 (9)	C11—C12—H12A	109.8
C4^i—Ti1—Br1^i	109.48 (9)	C13—C12—H12A	109.8
C3—Ti1—Br1^i	102.02 (9)	C11—C12—H12B	109.8
C3^i—Ti1—Br1^i	136.81 (9)	C13—C12—H12B	109.8
C5^i—Ti1—Br1^i	79.98 (9)	H12A—C12—H12B	108.3
C5—Ti1—Br1^i	122.21 (8)	C15—C13—C14	109.3 (3)
C2^i—Ti1—Br1^i	116.17 (8)	C15—C13—C12	110.4 (3)
C2—Ti1—Br1^i	77.11 (9)	C14—C13—C12	108.6 (3)
C1—Ti1—Br1^i	88.30 (8)	C15—C13—H13	109.5
C1^i—Ti1—Br1^i	83.99 (8)	C14—C13—H13	109.5
Br1—Ti1—Br1^i	94.20 (3)	C12—C13—H13	109.5
C2—C1—C5	105.9 (3)	C13—C14—C7	110.1 (3)
C2—C1—C6	126.9 (3)	C13—C14—H14A	109.6
C5—C1—C6	127.2 (3)	C7—C14—H14A	109.6
C2—C1—Ti1	71.14 (19)	C13—C14—H14B	109.6
C5—C1—Ti1	70.13 (18)	C7—C14—H14B	109.6
C6—C1—Ti1	124.9 (2)	H14A—C14—H14B	108.2
C3—C2—C1	109.6 (3)	C13—C15—C9	109.2 (3)
C3—C2—Ti1	70.02 (19)	C13—C15—H15A	109.8
C1—C2—Ti1	75.21 (19)	C9—C15—H15A	109.8
C3—C2—H2	125.2	C13—C15—H15B	109.8
C1—C2—H2	125.2	C9—C15—H15B	109.8
Ti1—C2—H2	121.2	H15A—C15—H15B	108.3
C5—C1—C2—C3	0.1 (4)	C1—C6—C7—C14	−174.6 (3)
C6—C1—C2—C3	−178.0 (3)	C11—C6—C7—C14	60.4 (3)
Ti1—C1—C2—C3	62.0 (2)	C14—C7—C8—C9	−59.6 (4)
C5—C1—C2—Ti1	−61.9 (2)	C6—C7—C8—C9	60.4 (4)
C6—C1—C2—Ti1	120.0 (3)	C7—C8—C9—C10	−59.8 (4)
C1—C2—C3—C4	0.5 (4)	C7—C8—C9—C15	60.4 (4)
Ti1—C2—C3—C4	65.8 (2)	C8—C9—C10—C11	60.0 (4)
C1—C2—C3—Ti1	−65.3 (2)	C15—C9—C10—C11	−60.0 (4)
C2—C3—C4—C5	−1.0 (4)	C9—C10—C11—C12	60.0 (4)
Ti1—C3—C4—C5	67.2 (2)	C9—C10—C11—C6	−60.7 (4)
C2—C3—C4—Ti1	−68.1 (2)	C1—C6—C11—C12	173.9 (3)
C3—C4—C5—C1	1.1 (4)	C7—C6—C11—C12	−61.2 (4)
Ti1—C4—C5—C1	66.6 (2)	C1—C6—C11—C10	−65.4 (4)
C3—C4—C5—Ti1	−65.5 (2)	C7—C6—C11—C10	59.5 (4)
C2—C1—C5—C4	−0.8 (4)	C10—C11—C12—C13	−59.4 (4)
C6—C1—C5—C4	177.3 (3)	C6—C11—C12—C13	61.6 (4)
Ti1—C1—C5—C4	−63.3 (2)	C11—C12—C13—C15	59.5 (4)
C2—C1—C5—Ti1	62.6 (2)	C11—C12—C13—C14	−60.3 (4)
C6—C1—C5—Ti1	−119.3 (3)	C15—C13—C14—C7	−60.2 (4)
C2—C1—C6—C11	153.8 (3)	C12—C13—C14—C7	60.4 (4)
C5—C1—C6—C11	−23.9 (5)	C8—C7—C14—C13	59.7 (4)
Ti1—C1—C6—C11	−114.4 (3)	C6—C7—C14—C13	−61.1 (4)
C2—C1—C6—C7	31.5 (4)	C14—C13—C15—C9	60.2 (4)
C5—C1—C6—C7	−146.3 (3)	C12—C13—C15—C9	−59.2 (4)
Ti1—C1—C6—C7	123.2 (3)	C10—C9—C15—C13	59.3 (4)
C1—C6—C7—C8	65.5 (3)	C8—C9—C15—C13	−60.5 (4)
C11—C6—C7—C8	−59.5 (4)

Symmetry code: (i) −x, y, −z+1/2.

Bis[η⁵-1-(diphenylmethyl)cyclopentadienyl]diiodidotitanium(IV) (nlko17)

Crystal data

[Ti(C18H15)2I2]	F(000) = 1496
Mr = 764.30	Dx = 1.690 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 27.0024 (9) Å	Cell parameters from 9858 reflections
b = 7.0401 (2) Å	θ = 2.6–34.7°
c = 15.9951 (5) Å	µ = 2.36 mm^−1
β = 98.874 (2)°	T = 120 K
V = 3004.27 (16) Å^3	Plate, yellow-green
Z = 4	0.24 × 0.10 × 0.01 mm

Data collection

Bruker APEXII CCD diffractometer	5532 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.038
φ and ω scans	θmax = 35.0°, θmin = 1.5°
Absorption correction: numerical SADABS-2012/1 (Sheldrick)	h = −43→43
Tmin = 0.680, Tmax = 0.992	k = −11→11
52897 measured reflections	l = −25→25
6621 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.023	Hydrogen site location: difference Fourier map
wR(F^2) = 0.050	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.020P)^2 + 3.5P] where P = (Fo^2 + 2Fc^2)/3
6621 reflections	(Δ/σ)max = 0.003
177 parameters	Δρmax = 0.88 e Å^−3
0 restraints	Δρmin = −0.78 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
I1	0.46417 (2)	0.30102 (2)	0.12711 (2)	0.01779 (3)
Ti1	0.500000	0.56490 (5)	0.250000	0.01264 (6)
C1	0.41533 (5)	0.53469 (19)	0.29150 (8)	0.0141 (2)
C2	0.41437 (6)	0.6648 (2)	0.22287 (10)	0.0204 (3)
H2	0.396008	0.648917	0.167686	0.024*
C3	0.44523 (6)	0.8206 (2)	0.25071 (12)	0.0259 (3)
H3	0.450490	0.929586	0.218169	0.031*
C4	0.46707 (6)	0.7865 (2)	0.33577 (11)	0.0251 (3)
H4	0.490386	0.866433	0.369734	0.030*
C5	0.44796 (5)	0.6125 (2)	0.36098 (9)	0.0174 (2)
H5	0.455698	0.556713	0.415520	0.021*
C6	0.38550 (5)	0.35292 (19)	0.29213 (8)	0.0136 (2)
H6	0.406783	0.246756	0.276110	0.016*
C7	0.37260 (5)	0.30836 (19)	0.37952 (8)	0.0140 (2)
C8	0.35015 (6)	0.4435 (2)	0.42506 (9)	0.0195 (3)
H8	0.345779	0.569461	0.403884	0.023*
C9	0.33399 (6)	0.3972 (2)	0.50115 (9)	0.0230 (3)
H9	0.318509	0.490702	0.531301	0.028*
C10	0.34065 (6)	0.2133 (2)	0.53271 (9)	0.0228 (3)
H10	0.328857	0.179866	0.583708	0.027*
C11	0.36447 (6)	0.0792 (2)	0.48977 (9)	0.0227 (3)
H11	0.370175	−0.045022	0.512420	0.027*
C12	0.38012 (6)	0.1262 (2)	0.41319 (9)	0.0191 (3)
H12	0.396082	0.032921	0.383678	0.023*
C13	0.33708 (5)	0.3552 (2)	0.22829 (8)	0.0149 (2)
C14	0.32358 (5)	0.1946 (2)	0.17930 (9)	0.0188 (2)
H14	0.345646	0.088809	0.183069	0.023*
C15	0.27795 (6)	0.1872 (2)	0.12464 (10)	0.0233 (3)
H15	0.269072	0.076683	0.091621	0.028*
C16	0.24566 (6)	0.3414 (3)	0.11868 (10)	0.0236 (3)
H16	0.214650	0.336654	0.081477	0.028*
C17	0.25863 (6)	0.5025 (2)	0.16703 (9)	0.0225 (3)
H17	0.236480	0.608139	0.163031	0.027*
C18	0.30427 (5)	0.5095 (2)	0.22162 (9)	0.0191 (3)
H18	0.313049	0.620224	0.254502	0.023*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.02193 (4)	0.01549 (4)	0.01640 (4)	−0.00200 (3)	0.00437 (3)	−0.00124 (3)
Ti1	0.01354 (14)	0.00887 (13)	0.01655 (13)	0.000	0.00558 (11)	0.000
C1	0.0138 (5)	0.0132 (5)	0.0162 (5)	0.0023 (4)	0.0053 (4)	0.0008 (4)
C2	0.0178 (6)	0.0198 (7)	0.0253 (6)	0.0073 (5)	0.0087 (5)	0.0085 (5)
C3	0.0251 (7)	0.0126 (6)	0.0447 (9)	0.0059 (5)	0.0203 (7)	0.0066 (6)
C4	0.0245 (7)	0.0162 (7)	0.0383 (8)	−0.0029 (6)	0.0166 (6)	−0.0104 (6)
C5	0.0178 (6)	0.0162 (6)	0.0200 (6)	−0.0012 (5)	0.0085 (5)	−0.0052 (5)
C6	0.0130 (5)	0.0138 (5)	0.0146 (5)	0.0004 (4)	0.0042 (4)	0.0002 (4)
C7	0.0121 (5)	0.0158 (6)	0.0139 (5)	−0.0009 (5)	0.0019 (4)	0.0015 (4)
C8	0.0235 (7)	0.0200 (7)	0.0163 (6)	0.0030 (5)	0.0072 (5)	0.0020 (5)
C9	0.0264 (7)	0.0282 (8)	0.0159 (6)	0.0010 (6)	0.0078 (5)	−0.0009 (5)
C10	0.0249 (7)	0.0304 (8)	0.0126 (5)	−0.0075 (6)	0.0016 (5)	0.0030 (5)
C11	0.0278 (7)	0.0210 (7)	0.0177 (6)	−0.0039 (6)	−0.0012 (5)	0.0069 (5)
C12	0.0206 (6)	0.0165 (6)	0.0199 (6)	0.0011 (5)	0.0019 (5)	0.0020 (5)
C13	0.0133 (5)	0.0193 (6)	0.0129 (5)	0.0002 (5)	0.0043 (4)	0.0002 (4)
C14	0.0173 (6)	0.0202 (6)	0.0188 (6)	−0.0011 (5)	0.0022 (4)	−0.0009 (5)
C15	0.0201 (6)	0.0269 (7)	0.0220 (6)	−0.0052 (6)	0.0001 (5)	−0.0017 (6)
C16	0.0160 (6)	0.0350 (8)	0.0197 (6)	−0.0018 (6)	0.0019 (5)	0.0037 (6)
C17	0.0153 (6)	0.0313 (8)	0.0215 (6)	0.0048 (6)	0.0041 (5)	0.0026 (6)
C18	0.0160 (6)	0.0242 (7)	0.0175 (6)	0.0039 (5)	0.0040 (5)	−0.0018 (5)

Geometric parameters (Å, º)

I1—Ti1	2.7685 (2)	C6—H6	1.0000
Ti1—C3	2.3310 (15)	C7—C8	1.3928 (19)
Ti1—C3^i	2.3310 (15)	C7—C12	1.394 (2)
Ti1—C4^i	2.3416 (15)	C8—C9	1.3935 (19)
Ti1—C4	2.3417 (15)	C8—H8	0.9500
Ti1—C2	2.3914 (14)	C9—C10	1.391 (2)
Ti1—C2^i	2.3915 (14)	C9—H9	0.9500
Ti1—C5^i	2.4510 (13)	C10—C11	1.383 (2)
Ti1—C5	2.4510 (13)	C10—H10	0.9500
Ti1—C1	2.4861 (13)	C11—C12	1.396 (2)
Ti1—C1^i	2.4862 (13)	C11—H11	0.9500
C1—C5	1.4174 (19)	C12—H12	0.9500
C1—C2	1.4268 (19)	C13—C14	1.392 (2)
C1—C6	1.5130 (19)	C13—C18	1.395 (2)
C2—C3	1.408 (2)	C14—C15	1.398 (2)
C2—H2	0.9500	C14—H14	0.9500
C3—C4	1.417 (3)	C15—C16	1.386 (2)
C3—H3	0.9500	C15—H15	0.9500
C4—C5	1.412 (2)	C16—C17	1.387 (2)
C4—H4	0.9500	C16—H16	0.9500
C5—H5	0.9500	C17—C18	1.397 (2)
C6—C7	1.5244 (18)	C17—H17	0.9500
C6—C13	1.5298 (18)	C18—H18	0.9500
C3—Ti1—C3^i	78.88 (8)	C5—C1—Ti1	71.96 (8)
C3—Ti1—C4^i	77.69 (5)	C2—C1—Ti1	69.39 (8)
C3^i—Ti1—C4^i	35.32 (6)	C6—C1—Ti1	125.92 (9)
C3—Ti1—C4	35.32 (6)	C3—C2—C1	108.50 (14)
C3^i—Ti1—C4	77.69 (5)	C3—C2—Ti1	70.32 (9)
C4^i—Ti1—C4	96.44 (8)	C1—C2—Ti1	76.66 (8)
C3—Ti1—C2	34.65 (6)	C3—C2—H2	125.8
C3^i—Ti1—C2	111.62 (6)	C1—C2—H2	125.8
C4^i—Ti1—C2	98.14 (5)	Ti1—C2—H2	119.0
C4—Ti1—C2	57.76 (6)	C2—C3—C4	108.06 (13)
C3—Ti1—C2^i	111.62 (6)	C2—C3—Ti1	75.02 (8)
C3^i—Ti1—C2^i	34.65 (6)	C4—C3—Ti1	72.75 (9)
C4^i—Ti1—C2^i	57.76 (6)	C2—C3—H3	126.0
C4—Ti1—C2^i	98.14 (5)	C4—C3—H3	126.0
C2—Ti1—C2^i	145.80 (8)	Ti1—C3—H3	118.2
C3—Ti1—C5^i	109.46 (5)	C5—C4—C3	107.74 (14)
C3^i—Ti1—C5^i	57.03 (5)	C5—C4—Ti1	77.16 (8)
C4^i—Ti1—C5^i	34.18 (5)	C3—C4—Ti1	71.93 (9)
C4—Ti1—C5^i	130.18 (5)	C5—C4—H4	126.1
C2—Ti1—C5^i	118.34 (5)	C3—C4—H4	126.1
C2^i—Ti1—C5^i	56.29 (5)	Ti1—C4—H4	116.8
C3—Ti1—C5	57.04 (5)	C4—C5—C1	108.76 (13)
C3^i—Ti1—C5	109.46 (5)	C4—C5—Ti1	68.67 (8)
C4^i—Ti1—C5	130.18 (5)	C1—C5—Ti1	74.68 (7)
C4—Ti1—C5	34.18 (5)	C4—C5—H5	125.6
C2—Ti1—C5	56.29 (5)	C1—C5—H5	125.6
C2^i—Ti1—C5	118.34 (5)	Ti1—C5—H5	122.6
C5^i—Ti1—C5	164.29 (7)	C1—C6—C7	112.17 (11)
C3—Ti1—C1	56.94 (5)	C1—C6—C13	112.81 (11)
C3^i—Ti1—C1	132.66 (5)	C7—C6—C13	108.75 (10)
C4^i—Ti1—C1	131.40 (5)	C1—C6—H6	107.6
C4—Ti1—C1	56.81 (5)	C7—C6—H6	107.6
C2—Ti1—C1	33.95 (4)	C13—C6—H6	107.6
C2^i—Ti1—C1	151.63 (5)	C8—C7—C12	118.41 (12)
C5^i—Ti1—C1	149.16 (5)	C8—C7—C6	121.23 (12)
C5—Ti1—C1	33.36 (4)	C12—C7—C6	120.23 (12)
C3—Ti1—C1^i	132.66 (5)	C7—C8—C9	121.15 (14)
C3^i—Ti1—C1^i	56.94 (5)	C7—C8—H8	119.4
C4^i—Ti1—C1^i	56.81 (5)	C9—C8—H8	119.4
C4—Ti1—C1^i	131.40 (5)	C10—C9—C8	119.61 (14)
C2—Ti1—C1^i	151.62 (5)	C10—C9—H9	120.2
C2^i—Ti1—C1^i	33.95 (4)	C8—C9—H9	120.2
C5^i—Ti1—C1^i	33.36 (4)	C11—C10—C9	119.95 (13)
C5—Ti1—C1^i	149.16 (5)	C11—C10—H10	120.0
C1—Ti1—C1^i	170.18 (6)	C9—C10—H10	120.0
C3—Ti1—I1^i	131.86 (4)	C10—C11—C12	120.06 (14)
C3^i—Ti1—I1^i	111.66 (5)	C10—C11—H11	120.0
C4^i—Ti1—I1^i	137.76 (4)	C12—C11—H11	120.0
C4—Ti1—I1^i	98.85 (5)	C7—C12—C11	120.76 (14)
C2—Ti1—I1^i	123.26 (3)	C7—C12—H12	119.6
C2^i—Ti1—I1^i	81.16 (4)	C11—C12—H12	119.6
C5^i—Ti1—I1^i	115.42 (3)	C14—C13—C18	118.76 (13)
C5—Ti1—I1^i	75.76 (4)	C14—C13—C6	119.32 (12)
C1—Ti1—I1^i	89.32 (3)	C18—C13—C6	121.78 (12)
C1^i—Ti1—I1^i	84.09 (3)	C13—C14—C15	120.78 (14)
C3—Ti1—I1	111.66 (5)	C13—C14—H14	119.6
C3^i—Ti1—I1	131.86 (4)	C15—C14—H14	119.6
C4^i—Ti1—I1	98.85 (5)	C16—C15—C14	119.88 (15)
C4—Ti1—I1	137.76 (4)	C16—C15—H15	120.1
C2—Ti1—I1	81.16 (4)	C14—C15—H15	120.1
C2^i—Ti1—I1	123.26 (3)	C15—C16—C17	120.01 (14)
C5^i—Ti1—I1	75.77 (4)	C15—C16—H16	120.0
C5—Ti1—I1	115.42 (3)	C17—C16—H16	120.0
C1—Ti1—I1	84.09 (3)	C16—C17—C18	119.96 (15)
C1^i—Ti1—I1	89.32 (3)	C16—C17—H17	120.0
I1^i—Ti1—I1	95.702 (11)	C18—C17—H17	120.0
C5—C1—C2	106.89 (13)	C13—C18—C17	120.62 (14)
C5—C1—C6	126.07 (12)	C13—C18—H18	119.7
C2—C1—C6	126.98 (12)	C17—C18—H18	119.7
C5—C1—C2—C3	−1.01 (16)	C1—C6—C7—C8	51.32 (17)
C6—C1—C2—C3	176.28 (13)	C13—C6—C7—C8	−74.16 (16)
Ti1—C1—C2—C3	−63.63 (10)	C1—C6—C7—C12	−132.92 (13)
C5—C1—C2—Ti1	62.62 (9)	C13—C6—C7—C12	101.60 (14)
C6—C1—C2—Ti1	−120.09 (13)	C12—C7—C8—C9	−2.1 (2)
C1—C2—C3—C4	2.00 (16)	C6—C7—C8—C9	173.75 (13)
Ti1—C2—C3—C4	−65.79 (10)	C7—C8—C9—C10	0.5 (2)
C1—C2—C3—Ti1	67.79 (10)	C8—C9—C10—C11	1.8 (2)
C2—C3—C4—C5	−2.21 (17)	C9—C10—C11—C12	−2.4 (2)
Ti1—C3—C4—C5	−69.52 (10)	C8—C7—C12—C11	1.5 (2)
C2—C3—C4—Ti1	67.30 (10)	C6—C7—C12—C11	−174.42 (13)
C3—C4—C5—C1	1.59 (16)	C10—C11—C12—C7	0.8 (2)
Ti1—C4—C5—C1	−64.39 (10)	C1—C6—C13—C14	136.92 (13)
C3—C4—C5—Ti1	65.99 (10)	C7—C6—C13—C14	−97.97 (14)
C2—C1—C5—C4	−0.37 (16)	C1—C6—C13—C18	−47.40 (17)
C6—C1—C5—C4	−177.69 (12)	C7—C6—C13—C18	77.71 (16)
Ti1—C1—C5—C4	60.57 (10)	C18—C13—C14—C15	−0.3 (2)
C2—C1—C5—Ti1	−60.93 (9)	C6—C13—C14—C15	175.56 (13)
C6—C1—C5—Ti1	121.74 (13)	C13—C14—C15—C16	0.2 (2)
C5—C1—C6—C7	28.26 (18)	C14—C15—C16—C17	−0.1 (2)
C2—C1—C6—C7	−148.53 (13)	C15—C16—C17—C18	0.1 (2)
Ti1—C1—C6—C7	121.39 (10)	C14—C13—C18—C17	0.3 (2)
C5—C1—C6—C13	151.50 (13)	C6—C13—C18—C17	−175.46 (13)
C2—C1—C6—C13	−25.29 (18)	C16—C17—C18—C13	−0.2 (2)
Ti1—C1—C6—C13	−115.37 (11)

Symmetry code: (i) −x+1, y, −z+1/2.

Bis{η⁵-1-[bis(4-methylphenyl)methyl]cyclopentadienyl}difluoridotitanium(IV) (nl239)

Crystal data

[TiI2(C20H19)2]	Z = 4
Mr = 820.40	F(000) = 1624
Triclinic, P1	Dx = 1.609 Mg m^−3
a = 12.8180 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.7981 (7) Å	Cell parameters from 9874 reflections
c = 16.9015 (7) Å	θ = 2.5–29.9°
α = 102.785 (2)°	µ = 2.10 mm^−1
β = 106.812 (2)°	T = 153 K
γ = 90.493 (2)°	Plate, black
V = 3387.0 (2) Å^3	0.23 × 0.16 × 0.05 mm

Data collection

Bruker APEXII CCD diffractometer	13221 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.104
φ and ω scans	θmax = 30.0°, θmin = 2.9°
Absorption correction: numerical (SADABS; Bruker, 2013)	h = −18→18
Tmin = 0.649, Tmax = 0.899	k = −21→23
88650 measured reflections	l = −23→23
19761 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Hydrogen site location: difference Fourier map
wR(F^2) = 0.104	H-atom parameters constrained
S = 0.98	w = 1/[σ^2(Fo^2) + (0.035P)^2] where P = (Fo^2 + 2Fc^2)/3
19761 reflections	(Δ/σ)max = 0.002
783 parameters	Δρmax = 0.92 e Å^−3
0 restraints	Δρmin = −0.75 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.43148 (5)	0.12097 (4)	0.65253 (4)	0.02076 (13)
I1	0.31461 (2)	0.00886 (2)	0.50635 (2)	0.02682 (6)
I2	0.25080 (2)	0.13239 (2)	0.71012 (2)	0.02971 (7)
C1	0.4464 (3)	0.2695 (2)	0.6889 (2)	0.0267 (8)
C2	0.3610 (3)	0.2440 (2)	0.6115 (2)	0.0265 (8)
H2	0.286236	0.254173	0.603255	0.032*
C3	0.4052 (4)	0.2014 (2)	0.5494 (3)	0.0314 (9)
H3	0.365614	0.178534	0.491620	0.038*
C4	0.5169 (4)	0.1981 (2)	0.5862 (2)	0.0283 (8)
H4	0.566217	0.171073	0.558676	0.034*
C5	0.5434 (3)	0.2422 (2)	0.6719 (2)	0.0279 (8)
H5	0.614631	0.251894	0.711437	0.033*
C6	0.4344 (3)	0.3223 (2)	0.7704 (2)	0.0249 (8)
H6	0.365371	0.300969	0.777436	0.030*
C7	0.4202 (3)	0.4119 (2)	0.7654 (2)	0.0227 (7)
C8	0.3910 (3)	0.4638 (2)	0.8305 (2)	0.0268 (8)
H8	0.378664	0.442940	0.875165	0.032*
C9	0.3799 (3)	0.5458 (2)	0.8307 (3)	0.0312 (9)
H9	0.359719	0.580406	0.875683	0.037*
C10	0.3976 (3)	0.5785 (2)	0.7670 (3)	0.0306 (9)
C11	0.4268 (4)	0.5264 (3)	0.7028 (3)	0.0367 (10)
H11	0.439123	0.547282	0.658167	0.044*
C12	0.4387 (4)	0.4442 (2)	0.7018 (3)	0.0328 (9)
H12	0.459704	0.409940	0.657082	0.039*
C13	0.3844 (5)	0.6676 (3)	0.7663 (3)	0.0495 (13)
H13A	0.422505	0.683229	0.728747	0.074*
H13B	0.415619	0.701413	0.824059	0.074*
H13C	0.306570	0.676065	0.745605	0.074*
C14	0.5262 (3)	0.3156 (2)	0.8484 (2)	0.0243 (8)
C15	0.5083 (3)	0.2712 (2)	0.9041 (2)	0.0278 (8)
H15	0.437908	0.245331	0.893985	0.033*
C16	0.5931 (4)	0.2648 (2)	0.9746 (2)	0.0328 (9)
H16	0.579302	0.234981	1.012698	0.039*
C17	0.6965 (4)	0.3002 (2)	0.9910 (3)	0.0340 (9)
C18	0.7130 (4)	0.3449 (2)	0.9352 (3)	0.0354 (9)
H18	0.783526	0.370541	0.945247	0.042*
C19	0.6293 (4)	0.3530 (2)	0.8656 (3)	0.0320 (9)
H19	0.642598	0.384650	0.828848	0.038*
C20	0.7882 (4)	0.2907 (3)	1.0666 (3)	0.0486 (12)
H20A	0.795049	0.338024	1.114107	0.073*
H20B	0.856781	0.287144	1.051796	0.073*
H20C	0.772520	0.240593	1.083218	0.073*
C21	0.4723 (3)	−0.0019 (2)	0.7111 (2)	0.0220 (7)
C22	0.4973 (3)	0.0681 (2)	0.7787 (2)	0.0233 (7)
H22	0.464071	0.079641	0.823097	0.028*
C23	0.5801 (3)	0.1185 (2)	0.7696 (2)	0.0240 (8)
H23	0.611849	0.169724	0.806222	0.029*
C24	0.6068 (3)	0.0784 (2)	0.6961 (2)	0.0251 (8)
H24	0.660717	0.097743	0.674870	0.030*
C25	0.5403 (3)	0.0056 (2)	0.6599 (2)	0.0240 (8)
H25	0.540506	−0.032675	0.609335	0.029*
C26	0.3934 (3)	−0.0745 (2)	0.6981 (2)	0.0223 (7)
H26	0.323365	−0.066400	0.656374	0.027*
C27	0.3677 (3)	−0.0764 (2)	0.7811 (2)	0.0243 (8)
C28	0.2645 (3)	−0.0596 (2)	0.7882 (2)	0.0274 (8)
H28	0.209273	−0.049809	0.740747	0.033*
C29	0.2410 (4)	−0.0570 (2)	0.8644 (3)	0.0347 (9)
H29	0.169457	−0.046572	0.867599	0.042*
C30	0.3196 (4)	−0.0691 (2)	0.9348 (3)	0.0343 (10)
C31	0.4221 (4)	−0.0864 (3)	0.9268 (3)	0.0361 (10)
H31	0.477524	−0.095483	0.974522	0.043*
C32	0.4459 (4)	−0.0908 (2)	0.8515 (3)	0.0310 (9)
H32	0.516505	−0.103949	0.847744	0.037*
C33	0.2946 (5)	−0.0638 (3)	1.0179 (3)	0.0468 (12)
H33A	0.218522	−0.051104	1.011103	0.070*
H33B	0.343386	−0.020526	1.062180	0.070*
H33C	0.305854	−0.116288	1.034115	0.070*
C34	0.4339 (3)	−0.1540 (2)	0.6586 (2)	0.0231 (7)
C35	0.5428 (3)	−0.1726 (2)	0.6876 (2)	0.0267 (8)
H35	0.593414	−0.134882	0.733152	0.032*
C36	0.5768 (3)	−0.2454 (2)	0.6504 (3)	0.0308 (9)
H36	0.651280	−0.256255	0.670364	0.037*
C37	0.5055 (3)	−0.3031 (2)	0.5847 (2)	0.0289 (8)
C38	0.3988 (3)	−0.2846 (2)	0.5566 (2)	0.0276 (8)
H38	0.348236	−0.322761	0.511506	0.033*
C39	0.3630 (3)	−0.2116 (2)	0.5924 (2)	0.0264 (8)
H39	0.288753	−0.200797	0.571242	0.032*
C40	0.5447 (4)	−0.3812 (3)	0.5441 (3)	0.0431 (11)
H40A	0.481741	−0.418281	0.506729	0.065*
H40B	0.586780	−0.407402	0.588415	0.065*
H40C	0.591274	−0.369013	0.510727	0.065*
Ti2	0.06656 (5)	0.54930 (4)	0.33898 (4)	0.02205 (14)
I3	0.24677 (2)	0.53598 (2)	0.28073 (2)	0.03311 (7)
I4	0.17935 (2)	0.50295 (2)	0.48602 (2)	0.03002 (7)
C41	0.0214 (3)	0.3996 (2)	0.2811 (2)	0.0243 (8)
C42	−0.0002 (3)	0.4391 (2)	0.2130 (2)	0.0253 (8)
H42	0.034344	0.430086	0.169399	0.030*
C43	−0.0812 (3)	0.4938 (2)	0.2202 (2)	0.0297 (9)
H43	−0.110666	0.528179	0.182853	0.036*
C44	−0.1110 (3)	0.4881 (2)	0.2934 (3)	0.0301 (9)
H44	−0.164618	0.517728	0.313561	0.036*
C45	−0.0477 (3)	0.4314 (2)	0.3308 (2)	0.0248 (8)
H45	−0.050433	0.416434	0.381256	0.030*
C46	0.0982 (3)	0.3325 (2)	0.2950 (2)	0.0256 (8)
H46	0.171471	0.359586	0.331200	0.031*
C47	0.0616 (3)	0.2764 (2)	0.3431 (2)	0.0248 (8)
C48	−0.0479 (3)	0.2496 (2)	0.3261 (3)	0.0303 (9)
H48	−0.102635	0.268967	0.284989	0.036*
C49	−0.0780 (3)	0.1956 (2)	0.3677 (3)	0.0313 (9)
H49	−0.153159	0.179416	0.355912	0.038*
C50	0.0007 (3)	0.1644 (2)	0.4270 (2)	0.0274 (8)
C51	0.1081 (3)	0.1906 (2)	0.4442 (2)	0.0305 (9)
H51	0.162680	0.170036	0.484371	0.037*
C52	0.1390 (3)	0.2461 (2)	0.4043 (2)	0.0263 (8)
H52	0.213976	0.264147	0.418601	0.032*
C53	−0.0344 (4)	0.1036 (3)	0.4711 (3)	0.0448 (12)
H53A	−0.084330	0.128688	0.502030	0.067*
H53B	0.030135	0.088653	0.511075	0.067*
H53C	−0.071704	0.054430	0.428478	0.067*
C54	0.1127 (3)	0.2822 (2)	0.2113 (3)	0.0299 (9)
C55	0.0351 (4)	0.2219 (3)	0.1571 (3)	0.0402 (10)
H55	−0.029573	0.211446	0.171115	0.048*
C56	0.0496 (5)	0.1760 (3)	0.0825 (3)	0.0491 (13)
H56	−0.005562	0.135150	0.046243	0.059*
C57	0.1419 (5)	0.1885 (3)	0.0601 (3)	0.0515 (14)
C58	0.2202 (5)	0.2491 (3)	0.1138 (3)	0.0518 (13)
H58	0.284986	0.258892	0.099742	0.062*
C59	0.2051 (4)	0.2964 (3)	0.1890 (3)	0.0418 (11)
H59	0.259085	0.338481	0.224636	0.050*
C60	0.1585 (6)	0.1376 (4)	−0.0209 (4)	0.0732 (19)
H60A	0.126076	0.081651	−0.031902	0.110*
H60B	0.236877	0.136259	−0.014452	0.110*
H60C	0.123177	0.161892	−0.068621	0.110*
C61	0.0508 (3)	0.6815 (2)	0.3023 (2)	0.0267 (8)
C62	0.1402 (3)	0.6904 (2)	0.3778 (3)	0.0292 (8)
H62	0.214508	0.703481	0.383025	0.035*
C63	0.1002 (4)	0.6767 (2)	0.4433 (3)	0.0327 (9)
H63	0.142229	0.680677	0.500597	0.039*
C64	−0.0126 (3)	0.6563 (2)	0.4089 (2)	0.0290 (8)
H64	−0.060157	0.641462	0.438087	0.035*
C65	−0.0428 (3)	0.6617 (2)	0.3229 (2)	0.0274 (8)
H65	−0.115141	0.653282	0.285153	0.033*
C66	0.0597 (3)	0.7000 (2)	0.2203 (2)	0.0269 (8)
H66	0.123548	0.672278	0.207391	0.032*
C67	−0.0403 (3)	0.6670 (2)	0.1453 (2)	0.0264 (8)
C68	−0.0368 (4)	0.6030 (2)	0.0780 (3)	0.0367 (10)
H68	0.030252	0.579162	0.078509	0.044*
C69	−0.1301 (4)	0.5734 (3)	0.0101 (3)	0.0418 (11)
H69	−0.125311	0.530012	−0.035262	0.050*
C70	−0.2292 (4)	0.6057 (3)	0.0074 (3)	0.0357 (10)
C71	−0.2318 (4)	0.6703 (3)	0.0737 (3)	0.0362 (10)
H71	−0.298892	0.694198	0.073075	0.043*
C72	−0.1391 (3)	0.7010 (3)	0.1410 (3)	0.0322 (9)
H72	−0.143460	0.746054	0.184898	0.039*
C73	−0.3315 (4)	0.5732 (3)	−0.0638 (3)	0.0532 (13)
H73A	−0.386579	0.613336	−0.063280	0.080*
H73B	−0.359688	0.521804	−0.056434	0.080*
H73C	−0.315213	0.563380	−0.118165	0.080*
C74	0.0824 (3)	0.7914 (2)	0.2308 (2)	0.0257 (8)
C75	0.0598 (4)	0.8516 (2)	0.2935 (3)	0.0333 (9)
H75	0.032962	0.835749	0.335043	0.040*
C76	0.0756 (4)	0.9332 (2)	0.2967 (3)	0.0348 (9)
H76	0.058192	0.972534	0.339919	0.042*
C77	0.1159 (4)	0.9600 (2)	0.2389 (3)	0.0337 (9)
C78	0.1382 (4)	0.8999 (3)	0.1758 (3)	0.0364 (10)
H78	0.165493	0.916166	0.134682	0.044*
C79	0.1218 (3)	0.8178 (2)	0.1714 (3)	0.0311 (9)
H79	0.137547	0.778571	0.127298	0.037*
C80	0.1384 (5)	1.0496 (3)	0.2458 (4)	0.0537 (14)
H80A	0.079034	1.079870	0.260544	0.081*
H80B	0.143299	1.057598	0.191218	0.081*
H80C	0.207630	1.069789	0.290050	0.081*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.0266 (3)	0.0176 (3)	0.0203 (3)	0.0029 (3)	0.0107 (3)	0.0040 (2)
I1	0.03254 (14)	0.02474 (13)	0.02202 (12)	0.00244 (10)	0.00848 (10)	0.00265 (9)
I2	0.03135 (14)	0.02646 (13)	0.03642 (15)	0.00635 (10)	0.01913 (12)	0.00559 (10)
C1	0.040 (2)	0.0181 (18)	0.0264 (19)	0.0055 (16)	0.0146 (17)	0.0079 (15)
C2	0.035 (2)	0.0210 (18)	0.0255 (19)	0.0049 (16)	0.0080 (16)	0.0095 (15)
C3	0.049 (3)	0.0225 (19)	0.025 (2)	0.0014 (18)	0.0144 (19)	0.0055 (15)
C4	0.045 (2)	0.0201 (18)	0.027 (2)	0.0031 (17)	0.0204 (18)	0.0062 (15)
C5	0.035 (2)	0.0183 (18)	0.032 (2)	0.0007 (16)	0.0130 (18)	0.0057 (15)
C6	0.034 (2)	0.0195 (18)	0.0247 (19)	0.0032 (15)	0.0127 (16)	0.0078 (14)
C7	0.0237 (19)	0.0186 (17)	0.0239 (18)	0.0026 (14)	0.0051 (15)	0.0040 (14)
C8	0.035 (2)	0.0239 (19)	0.0240 (19)	0.0043 (16)	0.0117 (16)	0.0064 (15)
C9	0.039 (2)	0.026 (2)	0.030 (2)	0.0062 (17)	0.0152 (18)	0.0044 (16)
C10	0.036 (2)	0.0209 (19)	0.035 (2)	0.0036 (16)	0.0098 (18)	0.0082 (16)
C11	0.054 (3)	0.028 (2)	0.034 (2)	0.0039 (19)	0.018 (2)	0.0118 (17)
C12	0.051 (3)	0.0231 (19)	0.031 (2)	0.0081 (18)	0.020 (2)	0.0084 (16)
C13	0.073 (4)	0.028 (2)	0.056 (3)	0.009 (2)	0.027 (3)	0.017 (2)
C14	0.033 (2)	0.0202 (18)	0.0211 (18)	0.0054 (15)	0.0111 (16)	0.0040 (14)
C15	0.038 (2)	0.0222 (19)	0.028 (2)	0.0038 (16)	0.0186 (17)	0.0041 (15)
C16	0.049 (3)	0.027 (2)	0.025 (2)	0.0065 (19)	0.0142 (19)	0.0060 (16)
C17	0.043 (3)	0.027 (2)	0.028 (2)	0.0098 (18)	0.0093 (19)	0.0009 (16)
C18	0.034 (2)	0.028 (2)	0.042 (2)	−0.0002 (18)	0.0118 (19)	0.0026 (18)
C19	0.042 (2)	0.0226 (19)	0.033 (2)	0.0009 (17)	0.0135 (19)	0.0068 (16)
C20	0.057 (3)	0.039 (3)	0.042 (3)	0.014 (2)	0.000 (2)	0.011 (2)
C21	0.0244 (19)	0.0204 (17)	0.0229 (18)	0.0064 (14)	0.0084 (15)	0.0066 (14)
C22	0.031 (2)	0.0230 (18)	0.0190 (17)	0.0053 (15)	0.0092 (15)	0.0087 (14)
C23	0.029 (2)	0.0189 (17)	0.0238 (18)	0.0001 (15)	0.0077 (16)	0.0040 (14)
C24	0.0253 (19)	0.0264 (19)	0.0279 (19)	0.0040 (15)	0.0140 (16)	0.0073 (15)
C25	0.028 (2)	0.0216 (18)	0.0244 (18)	0.0048 (15)	0.0108 (16)	0.0046 (14)
C26	0.0254 (19)	0.0180 (17)	0.0235 (18)	0.0019 (14)	0.0079 (15)	0.0040 (14)
C27	0.030 (2)	0.0182 (17)	0.0256 (19)	0.0005 (15)	0.0104 (16)	0.0049 (14)
C28	0.028 (2)	0.028 (2)	0.0249 (19)	0.0005 (16)	0.0090 (16)	0.0033 (15)
C29	0.041 (3)	0.030 (2)	0.037 (2)	−0.0018 (18)	0.021 (2)	0.0049 (18)
C30	0.053 (3)	0.027 (2)	0.030 (2)	−0.0003 (19)	0.020 (2)	0.0090 (17)
C31	0.046 (3)	0.034 (2)	0.032 (2)	0.0025 (19)	0.011 (2)	0.0162 (18)
C32	0.034 (2)	0.029 (2)	0.032 (2)	0.0041 (17)	0.0115 (18)	0.0117 (17)
C33	0.069 (3)	0.047 (3)	0.032 (2)	0.003 (2)	0.025 (2)	0.011 (2)
C34	0.029 (2)	0.0217 (18)	0.0236 (18)	0.0035 (15)	0.0124 (16)	0.0089 (14)
C35	0.026 (2)	0.0221 (19)	0.0276 (19)	0.0015 (15)	0.0040 (16)	0.0028 (15)
C36	0.029 (2)	0.029 (2)	0.036 (2)	0.0066 (17)	0.0104 (18)	0.0099 (17)
C37	0.040 (2)	0.0243 (19)	0.030 (2)	0.0049 (17)	0.0193 (18)	0.0103 (16)
C38	0.036 (2)	0.0204 (18)	0.027 (2)	−0.0013 (16)	0.0116 (17)	0.0043 (15)
C39	0.027 (2)	0.0251 (19)	0.028 (2)	0.0007 (16)	0.0103 (16)	0.0065 (15)
C40	0.058 (3)	0.027 (2)	0.052 (3)	0.014 (2)	0.027 (2)	0.010 (2)
Ti2	0.0232 (3)	0.0206 (3)	0.0238 (3)	0.0027 (3)	0.0076 (3)	0.0074 (3)
I3	0.03172 (15)	0.03379 (15)	0.04188 (16)	0.00594 (11)	0.02018 (12)	0.01292 (12)
I4	0.03257 (14)	0.03154 (14)	0.02684 (13)	0.00374 (11)	0.00705 (11)	0.01101 (10)
C41	0.027 (2)	0.0187 (17)	0.0270 (19)	0.0007 (15)	0.0062 (16)	0.0069 (14)
C42	0.028 (2)	0.0224 (18)	0.0229 (18)	0.0009 (15)	0.0047 (15)	0.0052 (14)
C43	0.029 (2)	0.0239 (19)	0.030 (2)	0.0012 (16)	−0.0009 (17)	0.0074 (16)
C44	0.0216 (19)	0.026 (2)	0.043 (2)	0.0034 (16)	0.0097 (17)	0.0085 (17)
C45	0.0251 (19)	0.0231 (18)	0.029 (2)	0.0001 (15)	0.0096 (16)	0.0092 (15)
C46	0.027 (2)	0.0238 (19)	0.0280 (19)	0.0042 (15)	0.0088 (16)	0.0096 (15)
C47	0.029 (2)	0.0183 (17)	0.0255 (19)	−0.0007 (15)	0.0056 (16)	0.0047 (14)
C48	0.029 (2)	0.026 (2)	0.035 (2)	0.0017 (16)	0.0062 (17)	0.0086 (17)
C49	0.028 (2)	0.026 (2)	0.038 (2)	−0.0010 (16)	0.0108 (18)	0.0029 (17)
C50	0.041 (2)	0.0180 (18)	0.0250 (19)	0.0005 (16)	0.0146 (17)	0.0023 (14)
C51	0.035 (2)	0.029 (2)	0.028 (2)	0.0076 (17)	0.0076 (17)	0.0096 (16)
C52	0.0237 (19)	0.0261 (19)	0.030 (2)	0.0032 (15)	0.0078 (16)	0.0090 (16)
C53	0.059 (3)	0.036 (2)	0.049 (3)	−0.004 (2)	0.028 (2)	0.014 (2)
C54	0.037 (2)	0.026 (2)	0.032 (2)	0.0145 (17)	0.0109 (18)	0.0135 (16)
C55	0.048 (3)	0.037 (2)	0.034 (2)	0.011 (2)	0.010 (2)	0.0092 (19)
C56	0.069 (4)	0.041 (3)	0.035 (3)	0.015 (2)	0.013 (2)	0.008 (2)
C57	0.087 (4)	0.039 (3)	0.035 (3)	0.033 (3)	0.023 (3)	0.015 (2)
C58	0.065 (4)	0.056 (3)	0.053 (3)	0.028 (3)	0.036 (3)	0.025 (3)
C59	0.052 (3)	0.041 (3)	0.044 (3)	0.018 (2)	0.025 (2)	0.019 (2)
C60	0.124 (6)	0.057 (4)	0.052 (3)	0.040 (4)	0.044 (4)	0.016 (3)
C61	0.034 (2)	0.0184 (18)	0.029 (2)	0.0030 (15)	0.0097 (17)	0.0082 (15)
C62	0.032 (2)	0.0211 (19)	0.033 (2)	0.0009 (16)	0.0069 (17)	0.0060 (16)
C63	0.048 (3)	0.0198 (19)	0.028 (2)	0.0017 (18)	0.0078 (19)	0.0055 (15)
C64	0.037 (2)	0.0231 (19)	0.030 (2)	0.0060 (17)	0.0160 (18)	0.0058 (16)
C65	0.030 (2)	0.0209 (18)	0.033 (2)	0.0067 (16)	0.0129 (17)	0.0070 (15)
C66	0.031 (2)	0.0242 (19)	0.029 (2)	0.0066 (16)	0.0125 (17)	0.0089 (15)
C67	0.032 (2)	0.0244 (19)	0.0268 (19)	0.0040 (16)	0.0137 (17)	0.0084 (15)
C68	0.041 (3)	0.029 (2)	0.046 (3)	0.0074 (19)	0.027 (2)	0.0015 (18)
C69	0.052 (3)	0.032 (2)	0.038 (2)	0.001 (2)	0.018 (2)	−0.0069 (19)
C70	0.043 (3)	0.032 (2)	0.030 (2)	−0.0014 (19)	0.0137 (19)	0.0005 (17)
C71	0.035 (2)	0.038 (2)	0.033 (2)	0.0040 (19)	0.0102 (19)	0.0029 (18)
C72	0.036 (2)	0.032 (2)	0.029 (2)	0.0098 (18)	0.0133 (18)	0.0020 (17)
C73	0.054 (3)	0.058 (3)	0.037 (3)	−0.008 (3)	0.007 (2)	−0.002 (2)
C74	0.0211 (19)	0.028 (2)	0.0280 (19)	0.0057 (15)	0.0059 (15)	0.0093 (16)
C75	0.046 (3)	0.029 (2)	0.031 (2)	0.0042 (18)	0.0175 (19)	0.0117 (17)
C76	0.046 (3)	0.023 (2)	0.036 (2)	0.0045 (18)	0.014 (2)	0.0053 (17)
C77	0.036 (2)	0.028 (2)	0.036 (2)	0.0023 (18)	0.0050 (19)	0.0134 (17)
C78	0.044 (3)	0.036 (2)	0.038 (2)	0.006 (2)	0.018 (2)	0.0182 (19)
C79	0.039 (2)	0.028 (2)	0.031 (2)	0.0043 (17)	0.0168 (18)	0.0073 (16)
C80	0.077 (4)	0.029 (2)	0.063 (3)	0.003 (2)	0.025 (3)	0.020 (2)

Geometric parameters (Å, º)

Ti1—C23	2.325 (4)	Ti2—C44	2.329 (4)
Ti1—C24	2.325 (4)	Ti2—C43	2.330 (4)
Ti1—C4	2.337 (4)	Ti2—C64	2.333 (4)
Ti1—C3	2.385 (4)	Ti2—C65	2.379 (4)
Ti1—C5	2.387 (4)	Ti2—C63	2.398 (4)
Ti1—C25	2.402 (4)	Ti2—C45	2.409 (4)
Ti1—C22	2.421 (3)	Ti2—C62	2.420 (4)
Ti1—C2	2.423 (4)	Ti2—C42	2.423 (4)
Ti1—C1	2.425 (4)	Ti2—C61	2.429 (4)
Ti1—C21	2.478 (3)	Ti2—C41	2.484 (4)
Ti1—I2	2.7526 (7)	Ti2—I3	2.7535 (7)
Ti1—I1	2.7651 (7)	Ti2—I4	2.7694 (7)
C1—C5	1.413 (5)	C41—C42	1.413 (5)
C1—C2	1.417 (5)	C41—C45	1.420 (5)
C1—C6	1.514 (5)	C41—C46	1.516 (5)
C2—C3	1.398 (5)	C42—C43	1.406 (5)
C2—H2	0.9500	C42—H42	0.9500
C3—C4	1.394 (6)	C43—C44	1.418 (6)
C3—H3	0.9500	C43—H43	0.9500
C4—C5	1.414 (5)	C44—C45	1.396 (5)
C4—H4	0.9500	C44—H44	0.9500
C5—H5	0.9500	C45—H45	0.9500
C6—C14	1.519 (5)	C46—C47	1.524 (5)
C6—C7	1.536 (5)	C46—C54	1.541 (5)
C6—H6	1.0000	C46—H46	1.0000
C7—C12	1.382 (5)	C47—C48	1.398 (5)
C7—C8	1.389 (5)	C47—C52	1.399 (5)
C8—C9	1.386 (5)	C48—C49	1.378 (6)
C8—H8	0.9500	C48—H48	0.9500
C9—C10	1.383 (5)	C49—C50	1.398 (6)
C9—H9	0.9500	C49—H49	0.9500
C10—C11	1.381 (6)	C50—C51	1.370 (6)
C10—C13	1.510 (6)	C50—C53	1.524 (5)
C11—C12	1.386 (5)	C51—C52	1.382 (5)
C11—H11	0.9500	C51—H51	0.9500
C12—H12	0.9500	C52—H52	0.9500
C13—H13A	0.9800	C53—H53A	0.9800
C13—H13B	0.9800	C53—H53B	0.9800
C13—H13C	0.9800	C53—H53C	0.9800
C14—C19	1.382 (6)	C54—C59	1.377 (6)
C14—C15	1.388 (5)	C54—C55	1.379 (6)
C15—C16	1.387 (6)	C55—C56	1.388 (6)
C15—H15	0.9500	C55—H55	0.9500
C16—C17	1.375 (6)	C56—C57	1.370 (8)
C16—H16	0.9500	C56—H56	0.9500
C17—C18	1.387 (6)	C57—C58	1.383 (8)
C17—C20	1.505 (6)	C57—C60	1.518 (7)
C18—C19	1.378 (6)	C58—C59	1.409 (6)
C18—H18	0.9500	C58—H58	0.9500
C19—H19	0.9500	C59—H59	0.9500
C20—H20A	0.9800	C60—H60A	0.9800
C20—H20B	0.9800	C60—H60B	0.9800
C20—H20C	0.9800	C60—H60C	0.9800
C21—C22	1.407 (5)	C61—C65	1.398 (5)
C21—C25	1.416 (5)	C61—C62	1.424 (5)
C21—C26	1.514 (5)	C61—C66	1.521 (5)
C22—C23	1.415 (5)	C62—C63	1.407 (6)
C22—H22	0.9500	C62—H62	0.9500
C23—C24	1.412 (5)	C63—C64	1.401 (6)
C23—H23	0.9500	C63—H63	0.9500
C24—C25	1.396 (5)	C64—C65	1.417 (5)
C24—H24	0.9500	C64—H64	0.9500
C25—H25	0.9500	C65—H65	0.9500
C26—C34	1.522 (5)	C66—C67	1.514 (6)
C26—C27	1.538 (5)	C66—C74	1.521 (5)
C26—H26	1.0000	C66—H66	1.0000
C27—C32	1.385 (5)	C67—C72	1.383 (5)
C27—C28	1.388 (5)	C67—C68	1.393 (5)
C28—C29	1.396 (5)	C68—C69	1.392 (6)
C28—H28	0.9500	C68—H68	0.9500
C29—C30	1.375 (6)	C69—C70	1.379 (6)
C29—H29	0.9500	C69—H69	0.9500
C30—C31	1.386 (6)	C70—C71	1.386 (6)
C30—C33	1.512 (6)	C70—C73	1.500 (7)
C31—C32	1.380 (6)	C71—C72	1.385 (6)
C31—H31	0.9500	C71—H71	0.9500
C32—H32	0.9500	C72—H72	0.9500
C33—H33A	0.9800	C73—H73A	0.9800
C33—H33B	0.9800	C73—H73B	0.9800
C33—H33C	0.9800	C73—H73C	0.9800
C34—C39	1.389 (5)	C74—C75	1.392 (5)
C34—C35	1.402 (5)	C74—C79	1.395 (5)
C35—C36	1.382 (5)	C75—C76	1.372 (5)
C35—H35	0.9500	C75—H75	0.9500
C36—C37	1.390 (6)	C76—C77	1.380 (6)
C36—H36	0.9500	C76—H76	0.9500
C37—C38	1.375 (6)	C77—C78	1.394 (6)
C37—C40	1.502 (5)	C77—C80	1.502 (6)
C38—C39	1.385 (5)	C78—C79	1.376 (6)
C38—H38	0.9500	C78—H78	0.9500
C39—H39	0.9500	C79—H79	0.9500
C40—H40A	0.9800	C80—H80A	0.9800
C40—H40B	0.9800	C80—H80B	0.9800
C40—H40C	0.9800	C80—H80C	0.9800
C23—Ti1—C24	35.37 (12)	C44—Ti2—C43	35.44 (14)
C23—Ti1—C4	98.42 (14)	C44—Ti2—C64	82.56 (14)
C24—Ti1—C4	81.55 (14)	C43—Ti2—C64	100.67 (14)
C23—Ti1—C3	130.83 (14)	C44—Ti2—C65	76.95 (14)
C24—Ti1—C3	114.79 (14)	C43—Ti2—C65	76.66 (14)
C4—Ti1—C3	34.30 (14)	C64—Ti2—C65	34.98 (13)
C23—Ti1—C5	75.69 (13)	C44—Ti2—C63	116.27 (15)
C24—Ti1—C5	77.70 (14)	C43—Ti2—C63	132.61 (15)
C4—Ti1—C5	34.81 (13)	C64—Ti2—C63	34.41 (15)
C3—Ti1—C5	56.64 (14)	C65—Ti2—C63	56.85 (14)
C23—Ti1—C25	57.50 (13)	C44—Ti2—C45	34.21 (13)
C24—Ti1—C25	34.30 (13)	C43—Ti2—C45	57.43 (13)
C4—Ti1—C25	102.61 (13)	C64—Ti2—C45	102.32 (14)
C3—Ti1—C25	126.39 (13)	C65—Ti2—C45	109.19 (13)
C5—Ti1—C25	110.48 (13)	C63—Ti2—C45	127.05 (14)
C23—Ti1—C22	34.63 (12)	C44—Ti2—C62	132.95 (14)
C24—Ti1—C22	57.33 (13)	C43—Ti2—C62	124.25 (14)
C4—Ti1—C22	132.93 (14)	C64—Ti2—C62	57.01 (14)
C3—Ti1—C22	164.43 (14)	C65—Ti2—C62	56.25 (14)
C5—Ti1—C22	107.80 (13)	C63—Ti2—C62	33.95 (13)
C25—Ti1—C22	56.16 (12)	C45—Ti2—C62	159.17 (14)
C23—Ti1—C2	124.95 (13)	C44—Ti2—C42	57.22 (14)
C24—Ti1—C2	133.34 (14)	C43—Ti2—C42	34.34 (13)
C4—Ti1—C2	56.90 (14)	C64—Ti2—C42	134.78 (14)
C3—Ti1—C2	33.79 (13)	C65—Ti2—C42	109.02 (13)
C5—Ti1—C2	56.27 (14)	C63—Ti2—C42	165.76 (14)
C25—Ti1—C2	159.02 (13)	C45—Ti2—C42	56.13 (13)
C22—Ti1—C2	139.84 (12)	C62—Ti2—C42	139.11 (13)
C23—Ti1—C1	91.01 (13)	C44—Ti2—C61	105.59 (14)
C24—Ti1—C1	107.50 (14)	C43—Ti2—C61	90.09 (13)
C4—Ti1—C1	57.61 (13)	C64—Ti2—C61	57.57 (13)
C3—Ti1—C1	56.71 (13)	C65—Ti2—C61	33.80 (13)
C5—Ti1—C1	34.14 (13)	C63—Ti2—C61	56.94 (13)
C25—Ti1—C1	141.80 (14)	C45—Ti2—C61	139.78 (13)
C22—Ti1—C1	110.80 (13)	C62—Ti2—C61	34.17 (13)
C2—Ti1—C1	33.99 (13)	C42—Ti2—C61	110.82 (13)
C23—Ti1—C21	56.90 (12)	C44—Ti2—C41	56.69 (13)
C24—Ti1—C21	56.71 (13)	C43—Ti2—C41	56.79 (13)
C4—Ti1—C21	135.58 (13)	C64—Ti2—C41	135.64 (14)
C3—Ti1—C21	156.90 (12)	C65—Ti2—C41	130.98 (14)
C5—Ti1—C21	130.87 (13)	C63—Ti2—C41	156.80 (13)
C25—Ti1—C21	33.68 (12)	C45—Ti2—C41	33.69 (12)
C22—Ti1—C21	33.36 (12)	C62—Ti2—C41	167.13 (13)
C2—Ti1—C21	167.29 (13)	C42—Ti2—C41	33.44 (12)
C1—Ti1—C21	144.01 (12)	C61—Ti2—C41	143.92 (13)
C23—Ti1—I2	106.18 (9)	C44—Ti2—I3	136.46 (11)
C24—Ti1—I2	136.73 (9)	C43—Ti2—I3	105.15 (11)
C4—Ti1—I2	136.23 (10)	C64—Ti2—I3	135.42 (11)
C3—Ti1—I2	107.00 (11)	C65—Ti2—I3	119.77 (10)
C5—Ti1—I2	119.29 (9)	C63—Ti2—I3	105.47 (11)
C25—Ti1—I2	121.11 (9)	C45—Ti2—I3	122.17 (9)
C22—Ti1—I2	79.40 (9)	C62—Ti2—I3	78.41 (10)
C2—Ti1—I2	79.36 (10)	C42—Ti2—I3	79.30 (9)
C1—Ti1—I2	85.91 (9)	C61—Ti2—I3	86.47 (10)
C21—Ti1—I2	88.06 (8)	C41—Ti2—I3	88.91 (9)
C23—Ti1—I1	135.86 (9)	C44—Ti2—I4	108.19 (10)
C24—Ti1—I1	107.85 (9)	C43—Ti2—I4	135.90 (10)
C4—Ti1—I1	96.54 (10)	C64—Ti2—I4	94.49 (10)
C3—Ti1—I1	78.68 (10)	C65—Ti2—I4	129.27 (10)
C5—Ti1—I1	130.96 (10)	C63—Ti2—I4	77.89 (10)
C25—Ti1—I1	78.77 (9)	C45—Ti2—I4	79.00 (9)
C22—Ti1—I1	115.94 (9)	C62—Ti2—I4	98.74 (10)
C2—Ti1—I1	97.88 (9)	C42—Ti2—I4	115.74 (9)
C1—Ti1—I1	131.51 (10)	C61—Ti2—I4	132.14 (10)
C21—Ti1—I1	83.92 (9)	C41—Ti2—I4	83.70 (9)
I2—Ti1—I1	90.41 (2)	I3—Ti2—I4	91.58 (2)
C5—C1—C2	106.5 (3)	C42—C41—C45	106.7 (3)
C5—C1—C6	128.0 (4)	C42—C41—C46	126.5 (3)
C2—C1—C6	125.2 (4)	C45—C41—C46	126.6 (3)
C5—C1—Ti1	71.4 (2)	C42—C41—Ti2	70.9 (2)
C2—C1—Ti1	72.9 (2)	C45—C41—Ti2	70.2 (2)
C6—C1—Ti1	124.9 (2)	C46—C41—Ti2	126.8 (3)
C3—C2—C1	108.5 (4)	C43—C42—C41	108.9 (3)
C3—C2—Ti1	71.6 (2)	C43—C42—Ti2	69.2 (2)
C1—C2—Ti1	73.1 (2)	C41—C42—Ti2	75.7 (2)
C3—C2—H2	125.7	C43—C42—H42	125.5
C1—C2—H2	125.7	C41—C42—H42	125.5
Ti1—C2—H2	121.3	Ti2—C42—H42	121.2
C4—C3—C2	108.8 (4)	C42—C43—C44	107.4 (3)
C4—C3—Ti1	71.0 (2)	C42—C43—Ti2	76.4 (2)
C2—C3—Ti1	74.6 (2)	C44—C43—Ti2	72.2 (2)
C4—C3—H3	125.6	C42—C43—H43	126.3
C2—C3—H3	125.6	C44—C43—H43	126.3
Ti1—C3—H3	120.5	Ti2—C43—H43	117.1
C3—C4—C5	107.5 (3)	C45—C44—C43	108.1 (3)
C3—C4—Ti1	74.7 (2)	C45—C44—Ti2	76.0 (2)
C5—C4—Ti1	74.5 (2)	C43—C44—Ti2	72.3 (2)
C3—C4—H4	126.3	C45—C44—H44	126.0
C5—C4—H4	126.3	C43—C44—H44	126.0
Ti1—C4—H4	116.6	Ti2—C44—H44	117.7
C1—C5—C4	108.6 (4)	C44—C45—C41	108.8 (3)
C1—C5—Ti1	74.4 (2)	C44—C45—Ti2	69.8 (2)
C4—C5—Ti1	70.7 (2)	C41—C45—Ti2	76.1 (2)
C1—C5—H5	125.7	C44—C45—H45	125.6
C4—C5—H5	125.7	C41—C45—H45	125.6
Ti1—C5—H5	120.9	Ti2—C45—H45	120.2
C1—C6—C14	112.8 (3)	C41—C46—C47	111.6 (3)
C1—C6—C7	112.2 (3)	C41—C46—C54	112.4 (3)
C14—C6—C7	111.5 (3)	C47—C46—C54	110.4 (3)
C1—C6—H6	106.6	C41—C46—H46	107.4
C14—C6—H6	106.6	C47—C46—H46	107.4
C7—C6—H6	106.6	C54—C46—H46	107.4
C12—C7—C8	118.5 (3)	C48—C47—C52	117.1 (3)
C12—C7—C6	123.8 (3)	C48—C47—C46	122.6 (3)
C8—C7—C6	117.7 (3)	C52—C47—C46	120.3 (3)
C9—C8—C7	120.4 (3)	C49—C48—C47	121.3 (4)
C9—C8—H8	119.8	C49—C48—H48	119.4
C7—C8—H8	119.8	C47—C48—H48	119.4
C10—C9—C8	121.5 (4)	C48—C49—C50	120.8 (4)
C10—C9—H9	119.2	C48—C49—H49	119.6
C8—C9—H9	119.2	C50—C49—H49	119.6
C11—C10—C9	117.6 (4)	C51—C50—C49	118.2 (4)
C11—C10—C13	120.6 (4)	C51—C50—C53	121.9 (4)
C9—C10—C13	121.8 (4)	C49—C50—C53	119.9 (4)
C10—C11—C12	121.7 (4)	C50—C51—C52	121.4 (4)
C10—C11—H11	119.2	C50—C51—H51	119.3
C12—C11—H11	119.2	C52—C51—H51	119.3
C7—C12—C11	120.4 (4)	C51—C52—C47	121.1 (4)
C7—C12—H12	119.8	C51—C52—H52	119.4
C11—C12—H12	119.8	C47—C52—H52	119.4
C10—C13—H13A	109.5	C50—C53—H53A	109.5
C10—C13—H13B	109.5	C50—C53—H53B	109.5
H13A—C13—H13B	109.5	H53A—C53—H53B	109.5
C10—C13—H13C	109.5	C50—C53—H53C	109.5
H13A—C13—H13C	109.5	H53A—C53—H53C	109.5
H13B—C13—H13C	109.5	H53B—C53—H53C	109.5
C19—C14—C15	118.4 (4)	C59—C54—C55	118.1 (4)
C19—C14—C6	121.0 (3)	C59—C54—C46	120.3 (4)
C15—C14—C6	120.6 (4)	C55—C54—C46	121.7 (4)
C16—C15—C14	120.0 (4)	C54—C55—C56	121.3 (5)
C16—C15—H15	120.0	C54—C55—H55	119.4
C14—C15—H15	120.0	C56—C55—H55	119.4
C17—C16—C15	121.9 (4)	C57—C56—C55	121.4 (5)
C17—C16—H16	119.0	C57—C56—H56	119.3
C15—C16—H16	119.0	C55—C56—H56	119.3
C16—C17—C18	117.5 (4)	C56—C57—C58	117.9 (4)
C16—C17—C20	121.1 (4)	C56—C57—C60	121.4 (6)
C18—C17—C20	121.4 (4)	C58—C57—C60	120.7 (6)
C19—C18—C17	121.3 (4)	C57—C58—C59	120.9 (5)
C19—C18—H18	119.3	C57—C58—H58	119.6
C17—C18—H18	119.3	C59—C58—H58	119.6
C18—C19—C14	120.8 (4)	C54—C59—C58	120.5 (5)
C18—C19—H19	119.6	C54—C59—H59	119.8
C14—C19—H19	119.6	C58—C59—H59	119.8
C17—C20—H20A	109.5	C57—C60—H60A	109.5
C17—C20—H20B	109.5	C57—C60—H60B	109.5
H20A—C20—H20B	109.5	H60A—C60—H60B	109.5
C17—C20—H20C	109.5	C57—C60—H60C	109.5
H20A—C20—H20C	109.5	H60A—C60—H60C	109.5
H20B—C20—H20C	109.5	H60B—C60—H60C	109.5
C22—C21—C25	107.1 (3)	C65—C61—C62	106.5 (3)
C22—C21—C26	126.8 (3)	C65—C61—C66	128.9 (4)
C25—C21—C26	126.0 (3)	C62—C61—C66	124.2 (4)
C22—C21—Ti1	71.10 (19)	C65—C61—Ti2	71.1 (2)
C25—C21—Ti1	70.2 (2)	C62—C61—Ti2	72.6 (2)
C26—C21—Ti1	126.8 (2)	C66—C61—Ti2	126.3 (2)
C21—C22—C23	108.6 (3)	C63—C62—C61	108.7 (4)
C21—C22—Ti1	75.5 (2)	C63—C62—Ti2	72.2 (2)
C23—C22—Ti1	69.0 (2)	C61—C62—Ti2	73.2 (2)
C21—C22—H22	125.7	C63—C62—H62	125.6
C23—C22—H22	125.7	C61—C62—H62	125.6
Ti1—C22—H22	121.4	Ti2—C62—H62	120.7
C24—C23—C22	107.4 (3)	C64—C63—C62	107.9 (4)
C24—C23—Ti1	72.3 (2)	C64—C63—Ti2	70.2 (2)
C22—C23—Ti1	76.4 (2)	C62—C63—Ti2	73.9 (2)
C24—C23—H23	126.3	C64—C63—H63	126.1
C22—C23—H23	126.3	C62—C63—H63	126.1
Ti1—C23—H23	117.0	Ti2—C63—H63	121.5
C25—C24—C23	108.2 (3)	C63—C64—C65	107.6 (4)
C25—C24—Ti1	75.9 (2)	C63—C64—Ti2	75.3 (2)
C23—C24—Ti1	72.3 (2)	C65—C64—Ti2	74.3 (2)
C25—C24—H24	125.9	C63—C64—H64	126.2
C23—C24—H24	125.9	C65—C64—H64	126.2
Ti1—C24—H24	117.8	Ti2—C64—H64	116.3
C24—C25—C21	108.7 (3)	C61—C65—C64	109.2 (4)
C24—C25—Ti1	69.8 (2)	C61—C65—Ti2	75.1 (2)
C21—C25—Ti1	76.1 (2)	C64—C65—Ti2	70.7 (2)
C24—C25—H25	125.6	C61—C65—H65	125.4
C21—C25—H25	125.6	C64—C65—H65	125.4
Ti1—C25—H25	120.2	Ti2—C65—H65	120.5
C21—C26—C34	111.3 (3)	C67—C66—C74	110.5 (3)
C21—C26—C27	110.8 (3)	C67—C66—C61	112.6 (3)
C34—C26—C27	113.5 (3)	C74—C66—C61	111.1 (3)
C21—C26—H26	106.9	C67—C66—H66	107.4
C34—C26—H26	106.9	C74—C66—H66	107.4
C27—C26—H26	106.9	C61—C66—H66	107.4
C32—C27—C28	118.1 (3)	C72—C67—C68	117.5 (4)
C32—C27—C26	122.2 (3)	C72—C67—C66	120.4 (3)
C28—C27—C26	119.7 (3)	C68—C67—C66	122.1 (4)
C27—C28—C29	120.6 (4)	C69—C68—C67	121.0 (4)
C27—C28—H28	119.7	C69—C68—H68	119.5
C29—C28—H28	119.7	C67—C68—H68	119.5
C30—C29—C28	121.2 (4)	C70—C69—C68	121.3 (4)
C30—C29—H29	119.4	C70—C69—H69	119.4
C28—C29—H29	119.4	C68—C69—H69	119.4
C29—C30—C31	117.6 (4)	C69—C70—C71	117.4 (4)
C29—C30—C33	121.0 (4)	C69—C70—C73	122.3 (4)
C31—C30—C33	121.4 (4)	C71—C70—C73	120.3 (4)
C32—C31—C30	121.8 (4)	C72—C71—C70	121.7 (4)
C32—C31—H31	119.1	C72—C71—H71	119.2
C30—C31—H31	119.1	C70—C71—H71	119.2
C31—C32—C27	120.6 (4)	C67—C72—C71	121.0 (4)
C31—C32—H32	119.7	C67—C72—H72	119.5
C27—C32—H32	119.7	C71—C72—H72	119.5
C30—C33—H33A	109.5	C70—C73—H73A	109.5
C30—C33—H33B	109.5	C70—C73—H73B	109.5
H33A—C33—H33B	109.5	H73A—C73—H73B	109.5
C30—C33—H33C	109.5	C70—C73—H73C	109.5
H33A—C33—H33C	109.5	H73A—C73—H73C	109.5
H33B—C33—H33C	109.5	H73B—C73—H73C	109.5
C39—C34—C35	117.4 (3)	C75—C74—C79	117.1 (4)
C39—C34—C26	120.8 (3)	C75—C74—C66	123.9 (3)
C35—C34—C26	121.8 (3)	C79—C74—C66	118.9 (3)
C36—C35—C34	120.3 (4)	C76—C75—C74	121.4 (4)
C36—C35—H35	119.8	C76—C75—H75	119.3
C34—C35—H35	119.8	C74—C75—H75	119.3
C35—C36—C37	122.1 (4)	C75—C76—C77	122.0 (4)
C35—C36—H36	119.0	C75—C76—H76	119.0
C37—C36—H36	119.0	C77—C76—H76	119.0
C38—C37—C36	117.3 (4)	C76—C77—C78	116.8 (4)
C38—C37—C40	121.6 (4)	C76—C77—C80	121.5 (4)
C36—C37—C40	121.1 (4)	C78—C77—C80	121.7 (4)
C37—C38—C39	121.7 (4)	C79—C78—C77	121.9 (4)
C37—C38—H38	119.2	C79—C78—H78	119.1
C39—C38—H38	119.2	C77—C78—H78	119.1
C38—C39—C34	121.2 (4)	C78—C79—C74	120.9 (4)
C38—C39—H39	119.4	C78—C79—H79	119.5
C34—C39—H39	119.4	C74—C79—H79	119.5
C37—C40—H40A	109.5	C77—C80—H80A	109.5
C37—C40—H40B	109.5	C77—C80—H80B	109.5
H40A—C40—H40B	109.5	H80A—C80—H80B	109.5
C37—C40—H40C	109.5	C77—C80—H80C	109.5
H40A—C40—H40C	109.5	H80A—C80—H80C	109.5
H40B—C40—H40C	109.5	H80B—C80—H80C	109.5
C5—C1—C2—C3	0.7 (4)	C45—C41—C42—C43	−0.2 (4)
C6—C1—C2—C3	175.6 (3)	C46—C41—C42—C43	176.2 (4)
Ti1—C1—C2—C3	−63.3 (3)	Ti2—C41—C42—C43	−61.7 (3)
C5—C1—C2—Ti1	64.0 (2)	C45—C41—C42—Ti2	61.4 (3)
C6—C1—C2—Ti1	−121.1 (3)	C46—C41—C42—Ti2	−122.1 (4)
C1—C2—C3—C4	1.0 (4)	C41—C42—C43—C44	−0.3 (4)
Ti1—C2—C3—C4	−63.2 (3)	Ti2—C42—C43—C44	−66.1 (3)
C1—C2—C3—Ti1	64.2 (3)	C41—C42—C43—Ti2	65.8 (3)
C2—C3—C4—C5	−2.3 (4)	C42—C43—C44—C45	0.7 (4)
Ti1—C3—C4—C5	−67.9 (2)	Ti2—C43—C44—C45	−68.2 (3)
C2—C3—C4—Ti1	65.6 (3)	C42—C43—C44—Ti2	69.0 (3)
C2—C1—C5—C4	−2.1 (4)	C43—C44—C45—C41	−0.9 (4)
C6—C1—C5—C4	−176.9 (3)	Ti2—C44—C45—C41	−66.7 (3)
Ti1—C1—C5—C4	62.8 (3)	C43—C44—C45—Ti2	65.8 (3)
C2—C1—C5—Ti1	−65.0 (2)	C42—C41—C45—C44	0.7 (4)
C6—C1—C5—Ti1	120.3 (4)	C46—C41—C45—C44	−175.8 (4)
C3—C4—C5—C1	2.8 (4)	Ti2—C41—C45—C44	62.6 (3)
Ti1—C4—C5—C1	−65.3 (3)	C42—C41—C45—Ti2	−61.9 (3)
C3—C4—C5—Ti1	68.0 (3)	C46—C41—C45—Ti2	121.7 (4)
C5—C1—C6—C14	−25.9 (5)	C42—C41—C46—C47	−151.1 (4)
C2—C1—C6—C14	160.2 (3)	C45—C41—C46—C47	24.7 (5)
Ti1—C1—C6—C14	67.1 (4)	Ti2—C41—C46—C47	116.3 (3)
C5—C1—C6—C7	101.0 (4)	C42—C41—C46—C54	−26.4 (5)
C2—C1—C6—C7	−72.8 (5)	C45—C41—C46—C54	149.4 (4)
Ti1—C1—C6—C7	−166.0 (3)	Ti2—C41—C46—C54	−118.9 (3)
C1—C6—C7—C12	−12.5 (5)	C41—C46—C47—C48	41.5 (5)
C14—C6—C7—C12	115.1 (4)	C54—C46—C47—C48	−84.3 (4)
C1—C6—C7—C8	170.0 (4)	C41—C46—C47—C52	−141.6 (4)
C14—C6—C7—C8	−62.4 (4)	C54—C46—C47—C52	92.6 (4)
C12—C7—C8—C9	0.6 (6)	C52—C47—C48—C49	−0.2 (6)
C6—C7—C8—C9	178.3 (4)	C46—C47—C48—C49	176.8 (4)
C7—C8—C9—C10	−0.2 (6)	C47—C48—C49—C50	−1.5 (6)
C8—C9—C10—C11	0.0 (6)	C48—C49—C50—C51	1.6 (6)
C8—C9—C10—C13	179.3 (4)	C48—C49—C50—C53	−178.9 (4)
C9—C10—C11—C12	−0.2 (7)	C49—C50—C51—C52	−0.1 (6)
C13—C10—C11—C12	−179.6 (4)	C53—C50—C51—C52	−179.6 (4)
C8—C7—C12—C11	−0.9 (6)	C50—C51—C52—C47	−1.6 (6)
C6—C7—C12—C11	−178.3 (4)	C48—C47—C52—C51	1.7 (6)
C10—C11—C12—C7	0.7 (7)	C46—C47—C52—C51	−175.3 (3)
C1—C6—C14—C19	74.7 (4)	C41—C46—C54—C59	101.7 (4)
C7—C6—C14—C19	−52.6 (5)	C47—C46—C54—C59	−133.0 (4)
C1—C6—C14—C15	−105.1 (4)	C41—C46—C54—C55	−78.8 (5)
C7—C6—C14—C15	127.7 (4)	C47—C46—C54—C55	46.6 (5)
C19—C14—C15—C16	−0.5 (5)	C59—C54—C55—C56	0.6 (6)
C6—C14—C15—C16	179.2 (3)	C46—C54—C55—C56	−179.0 (4)
C14—C15—C16—C17	−1.0 (6)	C54—C55—C56—C57	0.5 (7)
C15—C16—C17—C18	1.6 (6)	C55—C56—C57—C58	−0.7 (7)
C15—C16—C17—C20	−178.4 (4)	C55—C56—C57—C60	179.1 (5)
C16—C17—C18—C19	−0.6 (6)	C56—C57—C58—C59	−0.1 (7)
C20—C17—C18—C19	179.4 (4)	C60—C57—C58—C59	−180.0 (4)
C17—C18—C19—C14	−0.9 (6)	C55—C54—C59—C58	−1.4 (6)
C15—C14—C19—C18	1.5 (6)	C46—C54—C59—C58	178.2 (4)
C6—C14—C19—C18	−178.3 (4)	C57—C58—C59—C54	1.2 (7)
C25—C21—C22—C23	−0.1 (4)	C65—C61—C62—C63	−0.4 (4)
C26—C21—C22—C23	176.2 (3)	C66—C61—C62—C63	173.5 (3)
Ti1—C21—C22—C23	−61.5 (2)	Ti2—C61—C62—C63	−63.9 (3)
C25—C21—C22—Ti1	61.4 (2)	C65—C61—C62—Ti2	63.5 (2)
C26—C21—C22—Ti1	−122.3 (4)	C66—C61—C62—Ti2	−122.5 (3)
C21—C22—C23—C24	−0.5 (4)	C61—C62—C63—C64	2.2 (4)
Ti1—C22—C23—C24	−66.2 (3)	Ti2—C62—C63—C64	−62.4 (3)
C21—C22—C23—Ti1	65.7 (3)	C61—C62—C63—Ti2	64.6 (3)
C22—C23—C24—C25	1.0 (4)	C62—C63—C64—C65	−3.1 (4)
Ti1—C23—C24—C25	−68.0 (3)	Ti2—C63—C64—C65	−67.9 (2)
C22—C23—C24—Ti1	69.0 (3)	C62—C63—C64—Ti2	64.8 (3)
C23—C24—C25—C21	−1.1 (4)	C62—C61—C65—C64	−1.5 (4)
Ti1—C24—C25—C21	−66.7 (3)	C66—C61—C65—C64	−175.1 (3)
C23—C24—C25—Ti1	65.6 (3)	Ti2—C61—C65—C64	63.0 (3)
C22—C21—C25—C24	0.7 (4)	C62—C61—C65—Ti2	−64.4 (2)
C26—C21—C25—C24	−175.6 (3)	C66—C61—C65—Ti2	121.9 (4)
Ti1—C21—C25—C24	62.7 (3)	C63—C64—C65—C61	2.8 (4)
C22—C21—C25—Ti1	−61.9 (2)	Ti2—C64—C65—C61	−65.8 (3)
C26—C21—C25—Ti1	121.7 (3)	C63—C64—C65—Ti2	68.6 (3)
C22—C21—C26—C34	−144.6 (4)	C65—C61—C66—C67	−20.7 (5)
C25—C21—C26—C34	31.0 (5)	C62—C61—C66—C67	166.8 (3)
Ti1—C21—C26—C34	122.3 (3)	Ti2—C61—C66—C67	73.8 (4)
C22—C21—C26—C27	−17.3 (5)	C65—C61—C66—C74	104.0 (4)
C25—C21—C26—C27	158.4 (3)	C62—C61—C66—C74	−68.6 (5)
Ti1—C21—C26—C27	−110.4 (3)	Ti2—C61—C66—C74	−161.5 (3)
C21—C26—C27—C32	−67.1 (4)	C74—C66—C67—C72	−55.8 (5)
C34—C26—C27—C32	59.0 (5)	C61—C66—C67—C72	69.1 (4)
C21—C26—C27—C28	110.0 (4)	C74—C66—C67—C68	123.2 (4)
C34—C26—C27—C28	−123.9 (4)	C61—C66—C67—C68	−111.9 (4)
C32—C27—C28—C29	0.4 (6)	C72—C67—C68—C69	−1.4 (6)
C26—C27—C28—C29	−176.8 (3)	C66—C67—C68—C69	179.6 (4)
C27—C28—C29—C30	1.4 (6)	C67—C68—C69—C70	−0.6 (7)
C28—C29—C30—C31	−1.8 (6)	C68—C69—C70—C71	1.7 (7)
C28—C29—C30—C33	178.2 (4)	C68—C69—C70—C73	−178.2 (4)
C29—C30—C31—C32	0.5 (6)	C69—C70—C71—C72	−0.8 (7)
C33—C30—C31—C32	−179.5 (4)	C73—C70—C71—C72	179.1 (4)
C30—C31—C32—C27	1.3 (6)	C68—C67—C72—C71	2.3 (6)
C28—C27—C32—C31	−1.7 (6)	C66—C67—C72—C71	−178.7 (4)
C26—C27—C32—C31	175.5 (3)	C70—C71—C72—C67	−1.3 (7)
C21—C26—C34—C39	−135.5 (3)	C67—C66—C74—C75	104.5 (4)
C27—C26—C34—C39	98.6 (4)	C61—C66—C74—C75	−21.3 (5)
C21—C26—C34—C35	45.2 (5)	C67—C66—C74—C79	−71.2 (4)
C27—C26—C34—C35	−80.7 (4)	C61—C66—C74—C79	163.0 (4)
C39—C34—C35—C36	0.6 (5)	C79—C74—C75—C76	0.0 (6)
C26—C34—C35—C36	179.9 (3)	C66—C74—C75—C76	−175.7 (4)
C34—C35—C36—C37	−1.2 (6)	C74—C75—C76—C77	−0.9 (7)
C35—C36—C37—C38	1.0 (6)	C75—C76—C77—C78	1.1 (7)
C35—C36—C37—C40	178.9 (4)	C75—C76—C77—C80	−176.7 (5)
C36—C37—C38—C39	−0.4 (6)	C76—C77—C78—C79	−0.5 (7)
C40—C37—C38—C39	−178.2 (4)	C80—C77—C78—C79	177.3 (4)
C37—C38—C39—C34	−0.2 (6)	C77—C78—C79—C74	−0.4 (7)
C35—C34—C39—C38	0.1 (5)	C75—C74—C79—C78	0.6 (6)
C26—C34—C39—C38	−179.3 (3)	C66—C74—C79—C78	176.6 (4)

Bis{η⁵-1-[bis(adamantan-2-yl)methyl]cyclopentadienyl}diiodidotitanium(IV) (nl337_5)

Crystal data

[Ti(C15H19)2I2]	F(000) = 1384
Mr = 700.30	Dx = 1.760 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 12.5882 (4) Å	Cell parameters from 5217 reflections
b = 7.0135 (2) Å	θ = 2.7–30.0°
c = 30.2324 (10) Å	µ = 2.68 mm^−1
β = 98.094 (1)°	T = 120 K
V = 2642.55 (14) Å^3	Stick, red
Z = 4	0.20 × 0.08 × 0.05 mm

Data collection

Bruker APEXII CCD diffractometer	5114 independent reflections
Radiation source: sealed tube	4641 reflections with I > 2σ(I)
φ and ω scans	θmax = 30.0°, θmin = 2.7°
Absorption correction: multi-scan (TWINABS; Bruker, 2013)	h = −17→17
Tmin = 0.897, Tmax = 1.000	k = 0→9
5114 measured reflections	l = 0→42

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.020	Hydrogen site location: difference Fourier map
wR(F^2) = 0.047	H-atom parameters constrained
S = 1.11	w = 1/[σ^2(Fo^2) + (0.020P)^2 + 4.P] where P = (Fo^2 + 2Fc^2)/3
5114 reflections	(Δ/σ)max = 0.003
151 parameters	Δρmax = 0.54 e Å^−3
0 restraints	Δρmin = −0.59 e Å^−3

Special details

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.

Refinement. Refined as a 2-component twin

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ti1	0.500000	−0.05901 (7)	0.750000	0.00995 (9)
I1	0.65936 (2)	0.21150 (2)	0.74969 (2)	0.01339 (4)
C1	0.4704 (2)	−0.0182 (3)	0.66801 (6)	0.0119 (4)
C2	0.38549 (19)	−0.1288 (3)	0.68115 (7)	0.0145 (4)
H2	0.311876	−0.093651	0.677111	0.017*
C3	0.4282 (2)	−0.2991 (4)	0.70114 (8)	0.0169 (5)
H3	0.388609	−0.398071	0.712764	0.020*
C4	0.5404 (2)	−0.2961 (4)	0.70079 (8)	0.0170 (5)
H4	0.589812	−0.392529	0.712233	0.020*
C5	0.56586 (19)	−0.1247 (3)	0.68046 (7)	0.0143 (4)
H5	0.635812	−0.086315	0.675806	0.017*
C6	0.4601 (2)	0.1716 (3)	0.64418 (7)	0.0134 (4)
H6	0.467260	0.274291	0.667359	0.016*
C7	0.5487 (2)	0.2024 (4)	0.61429 (8)	0.0171 (5)
H7	0.620660	0.185819	0.632640	0.020*
C8	0.5395 (2)	0.4057 (4)	0.59523 (9)	0.0244 (6)
H8A	0.547889	0.499202	0.620004	0.029*
H8B	0.597202	0.428208	0.576750	0.029*
C9	0.4299 (2)	0.4324 (4)	0.56671 (8)	0.0246 (5)
H9	0.424238	0.564925	0.554380	0.030*
C10	0.3412 (2)	0.3992 (4)	0.59599 (10)	0.0274 (6)
H10A	0.269940	0.417091	0.577916	0.033*
H10B	0.348363	0.492717	0.620753	0.033*
C11	0.3501 (2)	0.1955 (4)	0.61506 (9)	0.0190 (5)
H11	0.291895	0.174174	0.633847	0.023*
C12	0.53654 (19)	0.0585 (4)	0.57573 (8)	0.0204 (5)
H12A	0.542869	−0.072879	0.587802	0.024*
H12B	0.594234	0.078230	0.557076	0.024*
C13	0.4179 (2)	0.2886 (4)	0.52829 (8)	0.0265 (5)
H13A	0.474805	0.310030	0.509306	0.032*
H13B	0.347500	0.305967	0.509565	0.032*
C14	0.33790 (19)	0.0519 (4)	0.57652 (8)	0.0216 (5)
H14A	0.266624	0.067318	0.558329	0.026*
H14B	0.342961	−0.079470	0.588585	0.026*
C15	0.4265 (2)	0.0847 (4)	0.54715 (7)	0.0223 (5)
H15	0.418456	−0.009170	0.522002	0.027*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ti1	0.0140 (2)	0.0073 (2)	0.0087 (2)	0.000	0.0024 (2)	0.000
I1	0.01353 (6)	0.01147 (6)	0.01560 (6)	−0.00126 (6)	0.00357 (7)	−0.00024 (6)
C1	0.0167 (10)	0.0133 (9)	0.0057 (8)	0.0006 (9)	0.0012 (9)	−0.0012 (7)
C2	0.0180 (11)	0.0158 (11)	0.0093 (10)	−0.0035 (9)	0.0011 (9)	−0.0022 (9)
C3	0.0272 (13)	0.0129 (10)	0.0105 (11)	−0.0043 (10)	0.0020 (10)	−0.0014 (9)
C4	0.0262 (13)	0.0134 (10)	0.0112 (11)	0.0059 (10)	0.0016 (10)	−0.0016 (10)
C5	0.0190 (11)	0.0143 (11)	0.0101 (10)	0.0020 (9)	0.0039 (9)	−0.0025 (9)
C6	0.0169 (10)	0.0142 (10)	0.0097 (9)	0.0005 (9)	0.0036 (10)	0.0015 (7)
C7	0.0160 (11)	0.0230 (12)	0.0122 (11)	−0.0027 (10)	0.0021 (9)	0.0034 (10)
C8	0.0333 (14)	0.0243 (13)	0.0165 (13)	−0.0081 (12)	0.0065 (11)	0.0056 (11)
C9	0.0347 (14)	0.0240 (12)	0.0154 (11)	0.0021 (12)	0.0040 (12)	0.0101 (9)
C10	0.0321 (15)	0.0295 (14)	0.0218 (14)	0.0121 (12)	0.0078 (12)	0.0110 (12)
C11	0.0158 (11)	0.0257 (13)	0.0159 (12)	0.0046 (10)	0.0039 (10)	0.0077 (10)
C12	0.0201 (13)	0.0275 (14)	0.0151 (12)	0.0030 (11)	0.0077 (9)	0.0007 (10)
C13	0.0278 (13)	0.0383 (13)	0.0131 (11)	0.0003 (15)	0.0013 (10)	0.0090 (10)
C14	0.0162 (12)	0.0313 (15)	0.0160 (12)	−0.0058 (11)	−0.0026 (9)	0.0045 (11)
C15	0.0293 (13)	0.0293 (12)	0.0080 (10)	−0.0032 (12)	0.0017 (11)	−0.0005 (9)

Geometric parameters (Å, º)

Ti1—C4	2.335 (2)	C7—C12	1.533 (4)
Ti1—C4^i	2.335 (2)	C7—C8	1.536 (4)
Ti1—C3^i	2.336 (2)	C7—H7	1.0000
Ti1—C3	2.336 (3)	C8—C9	1.531 (4)
Ti1—C2^i	2.409 (2)	C8—H8A	0.9900
Ti1—C2	2.409 (2)	C8—H8B	0.9900
Ti1—C5	2.410 (2)	C9—C13	1.530 (4)
Ti1—C5^i	2.410 (2)	C9—C10	1.538 (4)
Ti1—C1	2.4709 (19)	C9—H9	1.0000
Ti1—C1^i	2.4710 (19)	C10—C11	1.538 (4)
Ti1—I1	2.7621 (3)	C10—H10A	0.9900
Ti1—I1^i	2.7621 (3)	C10—H10B	0.9900
C1—C5	1.420 (3)	C11—C14	1.531 (4)
C1—C2	1.422 (3)	C11—H11	1.0000
C1—C6	1.510 (3)	C12—C15	1.536 (4)
C2—C3	1.410 (4)	C12—H12A	0.9900
C2—H2	0.9500	C12—H12B	0.9900
C3—C4	1.415 (3)	C13—C15	1.537 (4)
C3—H3	0.9500	C13—H13A	0.9900
C4—C5	1.408 (3)	C13—H13B	0.9900
C4—H4	0.9500	C14—C15	1.538 (3)
C5—H5	0.9500	C14—H14A	0.9900
C6—C11	1.541 (4)	C14—H14B	0.9900
C6—C7	1.547 (3)	C15—H15	1.0000
C6—H6	1.0000
C4—Ti1—C4^i	89.16 (13)	C2—C3—C4	107.8 (2)
C4—Ti1—C3^i	77.86 (8)	C2—C3—Ti1	75.57 (14)
C4^i—Ti1—C3^i	35.27 (8)	C4—C3—Ti1	72.30 (15)
C4—Ti1—C3	35.27 (8)	C2—C3—H3	126.1
C4^i—Ti1—C3	77.86 (8)	C4—C3—H3	126.1
C3^i—Ti1—C3	87.78 (13)	Ti1—C3—H3	118.0
C4—Ti1—C2^i	104.37 (8)	C5—C4—C3	107.7 (2)
C4^i—Ti1—C2^i	57.48 (9)	C5—C4—Ti1	75.71 (13)
C3^i—Ti1—C2^i	34.53 (9)	C3—C4—Ti1	72.43 (15)
C3—Ti1—C2^i	122.07 (9)	C5—C4—H4	126.1
C4—Ti1—C2	57.48 (9)	C3—C4—H4	126.1
C4^i—Ti1—C2	104.37 (9)	Ti1—C4—H4	117.7
C3^i—Ti1—C2	122.07 (9)	C4—C5—C1	109.2 (2)
C3—Ti1—C2	34.53 (9)	C4—C5—Ti1	69.82 (12)
C2^i—Ti1—C2	156.56 (12)	C1—C5—Ti1	75.44 (12)
C4—Ti1—C5	34.46 (8)	C4—C5—H5	125.4
C4^i—Ti1—C5	123.52 (9)	C1—C5—H5	125.4
C3^i—Ti1—C5	105.28 (8)	Ti1—C5—H5	121.0
C3—Ti1—C5	57.38 (8)	C1—C6—C11	112.2 (2)
C2^i—Ti1—C5	118.51 (7)	C1—C6—C7	112.4 (2)
C2—Ti1—C5	56.30 (7)	C11—C6—C7	108.34 (17)
C4—Ti1—C5^i	123.52 (9)	C1—C6—H6	107.9
C4^i—Ti1—C5^i	34.46 (8)	C11—C6—H6	107.9
C3^i—Ti1—C5^i	57.38 (8)	C7—C6—H6	107.9
C3—Ti1—C5^i	105.29 (8)	C12—C7—C8	109.4 (2)
C2^i—Ti1—C5^i	56.30 (7)	C12—C7—C6	110.4 (2)
C2—Ti1—C5^i	118.51 (7)	C8—C7—C6	109.0 (2)
C5—Ti1—C5^i	157.97 (12)	C12—C7—H7	109.3
C4—Ti1—C1	57.24 (8)	C8—C7—H7	109.3
C4^i—Ti1—C1	134.92 (8)	C6—C7—H7	109.3
C3^i—Ti1—C1	135.07 (8)	C9—C8—C7	109.9 (2)
C3—Ti1—C1	57.25 (8)	C9—C8—H8A	109.7
C2^i—Ti1—C1	151.36 (8)	C7—C8—H8A	109.7
C2—Ti1—C1	33.84 (7)	C9—C8—H8B	109.7
C5—Ti1—C1	33.80 (8)	C7—C8—H8B	109.7
C5^i—Ti1—C1	151.08 (8)	H8A—C8—H8B	108.2
C4—Ti1—C1^i	134.92 (8)	C13—C9—C8	109.4 (2)
C4^i—Ti1—C1^i	57.24 (8)	C13—C9—C10	109.6 (2)
C3^i—Ti1—C1^i	57.25 (8)	C8—C9—C10	109.1 (2)
C3—Ti1—C1^i	135.07 (8)	C13—C9—H9	109.6
C2^i—Ti1—C1^i	33.85 (7)	C8—C9—H9	109.6
C2—Ti1—C1^i	151.36 (8)	C10—C9—H9	109.6
C5—Ti1—C1^i	151.08 (8)	C9—C10—C11	109.6 (2)
C5^i—Ti1—C1^i	33.80 (8)	C9—C10—H10A	109.8
C1—Ti1—C1^i	166.69 (10)	C11—C10—H10A	109.8
C4—Ti1—I1	105.27 (7)	C9—C10—H10B	109.8
C4^i—Ti1—I1	135.65 (6)	C11—C10—H10B	109.8
C3^i—Ti1—I1	106.29 (7)	H10A—C10—H10B	108.2
C3—Ti1—I1	135.20 (6)	C14—C11—C10	109.3 (2)
C2^i—Ti1—I1	78.23 (6)	C14—C11—C6	110.4 (2)
C2—Ti1—I1	118.88 (6)	C10—C11—C6	109.1 (2)
C5—Ti1—I1	77.83 (6)	C14—C11—H11	109.3
C5^i—Ti1—I1	118.26 (6)	C10—C11—H11	109.3
C1—Ti1—I1	85.64 (5)	C6—C11—H11	109.3
C1^i—Ti1—I1	85.23 (5)	C7—C12—C15	109.5 (2)
C4—Ti1—I1^i	135.65 (6)	C7—C12—H12A	109.8
C4^i—Ti1—I1^i	105.27 (7)	C15—C12—H12A	109.8
C3^i—Ti1—I1^i	135.19 (6)	C7—C12—H12B	109.8
C3—Ti1—I1^i	106.29 (7)	C15—C12—H12B	109.8
C2^i—Ti1—I1^i	118.88 (6)	H12A—C12—H12B	108.2
C2—Ti1—I1^i	78.23 (6)	C9—C13—C15	109.72 (19)
C5—Ti1—I1^i	118.26 (6)	C9—C13—H13A	109.7
C5^i—Ti1—I1^i	77.82 (6)	C15—C13—H13A	109.7
C1—Ti1—I1^i	85.23 (5)	C9—C13—H13B	109.7
C1^i—Ti1—I1^i	85.64 (5)	C15—C13—H13B	109.7
I1—Ti1—I1^i	93.232 (15)	H13A—C13—H13B	108.2
C5—C1—C2	106.28 (19)	C11—C14—C15	109.7 (2)
C5—C1—C6	127.1 (2)	C11—C14—H14A	109.7
C2—C1—C6	126.6 (2)	C15—C14—H14A	109.7
C5—C1—Ti1	70.77 (12)	C11—C14—H14B	109.7
C2—C1—Ti1	70.71 (12)	C15—C14—H14B	109.7
C6—C1—Ti1	124.84 (13)	H14A—C14—H14B	108.2
C3—C2—C1	109.0 (2)	C12—C15—C13	109.3 (2)
C3—C2—Ti1	69.90 (13)	C12—C15—C14	109.09 (18)
C1—C2—Ti1	75.45 (13)	C13—C15—C14	109.5 (2)
C3—C2—H2	125.5	C12—C15—H15	109.6
C1—C2—H2	125.5	C13—C15—H15	109.6
Ti1—C2—H2	120.8	C14—C15—H15	109.6
C5—C1—C2—C3	0.0 (2)	C1—C6—C7—C8	−174.22 (19)
C6—C1—C2—C3	178.12 (19)	C11—C6—C7—C8	61.2 (2)
Ti1—C1—C2—C3	−62.29 (15)	C12—C7—C8—C9	59.8 (3)
C5—C1—C2—Ti1	62.24 (14)	C6—C7—C8—C9	−61.0 (3)
C6—C1—C2—Ti1	−119.60 (19)	C7—C8—C9—C13	−59.8 (3)
C1—C2—C3—C4	0.2 (3)	C7—C8—C9—C10	60.0 (3)
Ti1—C2—C3—C4	−65.67 (18)	C13—C9—C10—C11	59.8 (3)
C1—C2—C3—Ti1	65.85 (15)	C8—C9—C10—C11	−59.8 (3)
C2—C3—C4—C5	−0.2 (3)	C9—C10—C11—C14	−59.9 (3)
Ti1—C3—C4—C5	−68.10 (17)	C9—C10—C11—C6	61.0 (3)
C2—C3—C4—Ti1	67.86 (17)	C1—C6—C11—C14	−65.8 (2)
C3—C4—C5—C1	0.2 (3)	C7—C6—C11—C14	58.9 (2)
Ti1—C4—C5—C1	−65.68 (15)	C1—C6—C11—C10	174.01 (18)
C3—C4—C5—Ti1	65.89 (18)	C7—C6—C11—C10	−61.3 (2)
C2—C1—C5—C4	−0.1 (2)	C8—C7—C12—C15	−59.7 (3)
C6—C1—C5—C4	−178.25 (19)	C6—C7—C12—C15	60.2 (3)
Ti1—C1—C5—C4	62.10 (15)	C8—C9—C13—C15	59.9 (3)
C2—C1—C5—Ti1	−62.20 (14)	C10—C9—C13—C15	−59.6 (3)
C6—C1—C5—Ti1	119.6 (2)	C10—C11—C14—C15	59.9 (3)
C5—C1—C6—C11	149.9 (2)	C6—C11—C14—C15	−60.2 (3)
C2—C1—C6—C11	−27.9 (3)	C7—C12—C15—C13	59.9 (2)
Ti1—C1—C6—C11	−118.81 (19)	C7—C12—C15—C14	−59.9 (3)
C5—C1—C6—C7	27.5 (3)	C9—C13—C15—C12	−60.0 (3)
C2—C1—C6—C7	−150.3 (2)	C9—C13—C15—C14	59.5 (3)
Ti1—C1—C6—C7	118.78 (19)	C11—C14—C15—C12	59.9 (3)
C1—C6—C7—C12	65.6 (3)	C11—C14—C15—C13	−59.7 (3)
C11—C6—C7—C12	−59.0 (2)

Symmetry code: (i) −x+1, y, −z+3/2.