Crystal structure of a rare trigonal bipyramidal titanium(IV) coordination complex: tri­chlorido­(3,3′-di-tert-butyl-2′-hy­droxy-5,5′,6,6′-tetra­methyl-1,1′-biphenyl-2-olato-κO2)(tetra­hydro­furan-κO)­titanium(IV)

Kim, Y.Y.; Tanski, J.M.

doi:10.1107/S2056989016020156

Crystal structure of a rare trigonal bipyramidal titanium(IV) coordination complex: trichlorido(3,3′-di-tert-butyl-2′-hydroxy-5,5′,6,6′-tetramethyl-1,1′-biphenyl-2-olato-κO²)(tetrahydrofuran-κO)titanium(IV)

The synthesis and structure of a rare example of a trigonal–bipyramidal titanium coordination complex with three chlorides and two oxygen donor ligands is reported.

Keywords: crystal structure; coordination complex; titanium in trigonal–bipyramidal coordination.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989016020156/rz5202sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989016020156/rz5202Isup2.hkl Contains datablock I

CCDC reference: 1523643

checkCIF report

Key indicators

Single-crystal X-ray study
T = 125 K
Mean (C-C) = 0.008 Å
Disorder in main residue
R factor = 0.064
wR factor = 0.124
Data-to-parameter ratio = 27.5

checkCIF/PLATON results

No syntax errors found



Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.156
PLAT213_ALERT_2_C Atom C15             has ADP max/min Ratio .....        3.1 prolat
PLAT220_ALERT_2_C Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        4.3 Ratio
PLAT220_ALERT_2_C Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        4.1 Ratio
PLAT222_ALERT_3_C Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        5.3 Ratio
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00772 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12J   ..  O22     ..       2.63 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22O   ..  CL11    ..       2.98 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H28A   ..  CL13    ..       2.88 Ang.

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4 Note
PLAT020_ALERT_3_G The value of Rint is greater than 0.12 .........      0.156 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1)..         14 % Note
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C19 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          3 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           2 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         69 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/6 (Sheldrick, 2015b); molecular graphics: SHELXTL2014 (Sheldrick, 2008); software used to prepare material for publication: SHELXTL2014 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009) and Mercury (Macrae et al., 2008).

trichloro(3,3'-di-t-butyl-2'-hydroxy-5,5',6,6'-tetramethyl-1,1'-biphenyl-2-ol)(tetrahydrofuran)titanium(IV) top

Crystal data top

[TiCl₃(C₂₄H₃₃O₂)(C₄H₈O)]	F(000) = 1224
M_r = 579.86	D_x = 1.305 Mg m⁻³
Monoclinic, P2₁	Mo Kα radiation, λ = 0.71073 Å
a = 10.289 (4) Å	Cell parameters from 9897 reflections
b = 7.141 (3) Å	θ = 2.3–28.9°
c = 40.330 (16) Å	µ = 0.59 mm⁻¹
β = 95.164 (7)°	T = 125 K
V = 2951 (2) Å³	Plate, red
Z = 4	0.31 × 0.11 × 0.01 mm

Data collection top

Bruker APEXII CCD diffractometer	17956 independent reflections
Radiation source: fine-focus sealed tube	10069 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.156
Detector resolution: 8.3333 pixels mm^-1	θ_max = 30.6°, θ_min = 1.5°
φ and ω scans	h = −14→14
Absorption correction: multi-scan (SADABS; Bruker, 2013)	k = −10→10
T_min = 0.81, T_max = 0.99	l = −57→57
76791 measured reflections

Refinement top

Refinement on F²	Hydrogen site location: mixed
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.064	w = 1/[σ²(F_o²) + (0.037P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.124	(Δ/σ)_max = 0.001
S = 1.00	Δρ_max = 0.56 e Å⁻³
17956 reflections	Δρ_min = −0.55 e Å⁻³
653 parameters	Absolute structure: Flack x determined using 3136 quotients [(I⁺)-(I^-)]/[(I⁺)+(I^-)] (Parsons et al., 2013)
3 restraints	Absolute structure parameter: 0.03 (2)

Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ti1	0.15076 (9)	0.06244 (13)	0.90044 (2)	0.0147 (2)
Ti2	0.60744 (10)	0.57807 (14)	0.62786 (3)	0.0200 (2)
Cl11	−0.04160 (13)	−0.0389 (2)	0.91666 (3)	0.0259 (3)
Cl12	0.16052 (14)	−0.17155 (19)	0.86255 (4)	0.0226 (3)
Cl13	0.32527 (13)	−0.0434 (2)	0.93240 (3)	0.0239 (3)
Cl21	0.53928 (16)	0.4972 (2)	0.57555 (4)	0.0317 (4)
Cl22	0.49421 (15)	0.3477 (2)	0.65118 (4)	0.0270 (4)
Cl23	0.80166 (14)	0.4650 (2)	0.65011 (4)	0.0320 (4)
O11	0.1354 (3)	0.2425 (5)	0.87027 (9)	0.0136 (8)
O12	0.3958 (4)	0.5492 (6)	0.89644 (9)	0.0224 (9)
H1	0.339 (4)	0.579 (9)	0.8809 (10)	0.027*
O21	0.5361 (4)	0.7615 (5)	0.64884 (9)	0.0185 (9)
O22	0.3647 (4)	1.0640 (6)	0.59083 (9)	0.0219 (9)
H2	0.381 (5)	1.110 (8)	0.6098 (8)	0.026*
O23	0.7241 (4)	0.7845 (5)	0.60685 (10)	0.0247 (10)
C11	0.4538 (5)	0.8656 (7)	0.66688 (13)	0.0173 (12)
C12	0.5005 (5)	0.9402 (8)	0.69815 (13)	0.0204 (13)
C13	0.6393 (6)	0.9084 (9)	0.71423 (15)	0.0294 (15)
C14	0.7450 (5)	0.9710 (10)	0.69140 (15)	0.0313 (15)
H14A	0.8313	0.9642	0.7038	0.047*
H14B	0.7277	1.1001	0.684	0.047*
H14C	0.7428	0.8883	0.672	0.047*
C15	0.6658 (7)	1.0211 (13)	0.74656 (16)	0.061 (3)
H15A	0.7582	1.0101	0.7546	0.091*
H15B	0.6119	0.972	0.7634	0.091*
H15C	0.6442	1.153	0.7423	0.091*
C16	0.6578 (6)	0.6995 (11)	0.72326 (17)	0.0438 (19)
H16A	0.7472	0.6787	0.7331	0.066*
H16B	0.642	0.6233	0.7031	0.066*
H16C	0.5961	0.6638	0.7393	0.066*
C17	0.4077 (5)	1.0378 (8)	0.71449 (13)	0.0213 (13)
H17A	0.435	1.0898	0.7357	0.026*
C18	0.2776 (5)	1.0652 (8)	0.70211 (13)	0.0197 (12)
C19	0.1860 (6)	1.1667 (8)	0.72264 (15)	0.0300 (15)
H19A	0.1504	1.2764	0.7104	0.045*
H19B	0.2332	1.2072	0.7436	0.045*
H19C	0.1146	1.083	0.7274	0.045*
C21	0.1589 (5)	0.3449 (7)	0.84236 (12)	0.0132 (11)
C22	0.0537 (5)	0.4116 (7)	0.82072 (13)	0.0143 (12)
C23	−0.0905 (5)	0.3701 (8)	0.82497 (14)	0.0239 (14)
C24	−0.1298 (6)	0.4392 (9)	0.85904 (14)	0.0298 (15)
H24A	−0.0841	0.3647	0.8769	0.045*
H24B	−0.2242	0.4252	0.8598	0.045*
H24C	−0.1058	0.5713	0.862	0.045*
C25	−0.1147 (6)	0.1584 (8)	0.82152 (16)	0.0319 (16)
H25A	−0.0637	0.0925	0.8396	0.048*
H25B	−0.0883	0.1154	0.8001	0.048*
H25C	−0.2077	0.1324	0.8227	0.048*
C26	−0.1797 (5)	0.4689 (11)	0.79820 (15)	0.0386 (17)
H26A	−0.1676	0.6047	0.8003	0.058*
H26B	−0.2708	0.4374	0.801	0.058*
H26C	−0.158	0.4282	0.7762	0.058*
C27	0.0896 (6)	0.5126 (7)	0.79334 (13)	0.0194 (13)
H27A	0.0218	0.5622	0.7783	0.023*
C28	0.2184 (5)	0.5457 (8)	0.78653 (12)	0.0173 (12)
C29	0.2458 (6)	0.6567 (8)	0.75601 (14)	0.0279 (15)
H29A	0.303	0.584	0.7427	0.042*
H29B	0.2887	0.7748	0.7629	0.042*
H29C	0.1635	0.6831	0.7427	0.042*
C110	0.2357 (5)	0.9910 (7)	0.67039 (13)	0.0174 (12)
C111	0.0941 (5)	1.0074 (8)	0.65711 (14)	0.0248 (14)
H11A	0.0606	1.1304	0.6629	0.037*
H11B	0.0433	0.9091	0.6669	0.037*
H11C	0.0866	0.9934	0.6328	0.037*
C112	0.3253 (5)	0.8912 (7)	0.65281 (13)	0.0164 (12)
C113	0.2798 (5)	0.8024 (7)	0.61991 (13)	0.0146 (12)
C114	0.3005 (5)	0.8944 (7)	0.59019 (13)	0.0170 (12)
C115	0.2562 (5)	0.8200 (8)	0.55867 (13)	0.0192 (12)
C116	0.2827 (6)	0.9166 (8)	0.52556 (14)	0.0265 (14)
C117	0.4299 (6)	0.9452 (10)	0.52335 (14)	0.0340 (16)
H11D	0.4616	1.0448	0.5387	0.051*
H11E	0.4454	0.9805	0.5006	0.051*
H11F	0.4763	0.8285	0.5294	0.051*
C118	0.2144 (7)	1.1076 (9)	0.52238 (16)	0.0396 (18)
H11G	0.2497	1.1896	0.5405	0.059*
H11H	0.1205	1.0908	0.5237	0.059*
H11I	0.2295	1.1643	0.5009	0.059*
C119	0.2323 (7)	0.7983 (10)	0.49540 (15)	0.0417 (19)
H11J	0.274	0.6748	0.4969	0.063*
H11K	0.2532	0.8609	0.4749	0.063*
H11L	0.1376	0.7835	0.4951	0.063*
C120	0.1870 (5)	0.6522 (8)	0.55951 (14)	0.0219 (13)
H12B	0.1554	0.598	0.5388	0.026*
C121	0.1610 (5)	0.5587 (8)	0.58838 (14)	0.0210 (12)
C122	0.0827 (6)	0.3803 (8)	0.58648 (15)	0.0275 (15)
H12C	0.0106	0.3911	0.6007	0.041*
H12D	0.139	0.2753	0.5941	0.041*
H12E	0.0476	0.3583	0.5634	0.041*
C123	0.2093 (5)	0.6331 (7)	0.61928 (14)	0.0161 (12)
C124	0.1825 (5)	0.5346 (8)	0.65082 (13)	0.0234 (13)
H12F	0.2362	0.5899	0.6696	0.035*
H12G	0.2038	0.4015	0.649	0.035*
H12H	0.0901	0.5482	0.6544	0.035*
C125	0.6836 (6)	0.9795 (8)	0.60020 (15)	0.0264 (14)
H12I	0.6573	1.04	0.6206	0.032*
H12J	0.6096	0.9851	0.5828	0.032*
C126	0.8018 (6)	1.0726 (9)	0.58865 (15)	0.0305 (14)
H12K	0.8628	1.1126	0.6077	0.037*
H12L	0.7776	1.1825	0.5745	0.037*
C127	0.8605 (7)	0.9180 (9)	0.56885 (17)	0.0390 (18)
H12M	0.8155	0.9086	0.5462	0.047*
H12N	0.9547	0.9398	0.5672	0.047*
C128	0.8390 (6)	0.7464 (9)	0.58863 (17)	0.0360 (17)
H12O	0.8229	0.637	0.5738	0.043*
H12P	0.9164	0.7201	0.6044	0.043*
C210	0.3203 (5)	0.4727 (7)	0.80815 (13)	0.0154 (11)
C211	0.4600 (5)	0.4962 (8)	0.80030 (13)	0.0225 (13)
H21A	0.5187	0.4596	0.8197	0.034*
H21B	0.4757	0.6275	0.7948	0.034*
H21C	0.4763	0.4169	0.7813	0.034*
C212	0.2898 (5)	0.3722 (7)	0.83678 (13)	0.0150 (12)
C213	0.3973 (5)	0.2860 (7)	0.85896 (13)	0.0152 (12)
C214	0.4484 (5)	0.3793 (7)	0.88810 (13)	0.0154 (12)
C215	0.5524 (5)	0.3068 (7)	0.90883 (13)	0.0159 (12)
C216	0.6054 (5)	0.4046 (8)	0.94181 (13)	0.0194 (13)
C217	0.4962 (6)	0.4228 (9)	0.96536 (14)	0.0300 (15)
H21D	0.4268	0.5034	0.9551	0.045*
H21E	0.5319	0.478	0.9865	0.045*
H21F	0.4605	0.2986	0.9695	0.045*
C218	0.7130 (6)	0.2885 (9)	0.96042 (15)	0.0350 (17)
H21G	0.679	0.1641	0.9652	0.052*
H21H	0.7427	0.351	0.9814	0.052*
H21I	0.7863	0.2759	0.9467	0.052*
C219	0.6617 (6)	0.5977 (8)	0.93538 (15)	0.0297 (15)
H21J	0.5917	0.6809	0.9262	0.044*
H21K	0.7278	0.5864	0.9194	0.044*
H21L	0.7019	0.6498	0.9563	0.044*
C220	0.6074 (5)	0.1392 (7)	0.89813 (14)	0.0190 (13)
H22B	0.6794	0.0877	0.9115	0.023*
C221	0.5627 (5)	0.0441 (8)	0.86906 (13)	0.0172 (12)
C222	0.6268 (6)	−0.1334 (7)	0.85938 (14)	0.0227 (13)
H22C	0.6464	−0.1253	0.8361	0.034*
H22D	0.568	−0.2392	0.8621	0.034*
H22E	0.708	−0.1519	0.8737	0.034*
C223	0.4542 (5)	0.1158 (7)	0.84961 (13)	0.0169 (12)
C224	0.4013 (5)	0.0151 (7)	0.81800 (13)	0.0218 (13)
H22F	0.3165	0.0685	0.81	0.033*
H22G	0.3909	−0.1184	0.8227	0.033*
H22H	0.4624	0.0303	0.8009	0.033*
O13	0.1609 (13)	0.2791 (12)	0.9378 (2)	0.011 (2)*	0.50 (3)
C225	0.0961 (19)	0.463 (2)	0.9323 (4)	0.023 (4)*	0.50 (3)
H22A	0.147	0.5434	0.9182	0.028*	0.50 (3)
H22I	0.0074	0.4464	0.921	0.028*	0.50 (3)
C226	0.0890 (18)	0.549 (2)	0.9649 (4)	0.020 (4)*	0.50 (3)
H22J	0.1623	0.6374	0.9698	0.024*	0.50 (3)
H22K	0.006	0.6183	0.9656	0.024*	0.50 (3)
C227	0.0964 (18)	0.3992 (17)	0.9888 (3)	0.017 (3)*	0.50 (3)
H22L	0.0077	0.3643	0.9943	0.02*	0.50 (3)
H22M	0.1476	0.4394	1.0095	0.02*	0.50 (3)
C228	0.1629 (17)	0.2306 (15)	0.9735 (3)	0.011 (3)*	0.50 (3)
H22N	0.2535	0.2149	0.9837	0.013*	0.50 (3)
H22O	0.1137	0.1137	0.9766	0.013*	0.50 (3)
O13'	0.1223 (14)	0.2678 (12)	0.9368 (2)	0.012 (2)*	0.50 (3)
C25'	0.1329 (16)	0.4767 (18)	0.9327 (3)	0.009 (3)*	0.50 (3)
H25D	0.2169	0.5098	0.924	0.011*	0.50 (3)
H25E	0.0608	0.5239	0.9171	0.011*	0.50 (3)
C26'	0.1253 (17)	0.559 (2)	0.9660 (4)	0.017 (3)*	0.50 (3)
H26D	0.1945	0.6542	0.9706	0.021*	0.50 (3)
H26E	0.0395	0.6196	0.9674	0.021*	0.50 (3)
C27'	0.1427 (19)	0.4070 (18)	0.9899 (3)	0.024 (4)*	0.50 (3)
H27B	0.0847	0.4251	1.0079	0.029*	0.50 (3)
H27C	0.2341	0.404	0.9999	0.029*	0.50 (3)
C28'	0.110 (2)	0.2295 (16)	0.9720 (3)	0.021 (3)*	0.50 (3)
H28A	0.1714	0.1291	0.9802	0.025*	0.50 (3)
H28B	0.0203	0.1897	0.9755	0.025*	0.50 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ti1	0.0174 (5)	0.0126 (4)	0.0144 (5)	0.0020 (4)	0.0022 (4)	0.0006 (4)
Ti2	0.0205 (6)	0.0159 (5)	0.0242 (6)	−0.0012 (5)	0.0056 (4)	−0.0011 (5)
Cl11	0.0196 (7)	0.0328 (8)	0.0262 (8)	0.0006 (7)	0.0063 (6)	0.0057 (7)
Cl12	0.0287 (8)	0.0172 (7)	0.0221 (8)	0.0018 (6)	0.0026 (6)	−0.0055 (6)
Cl13	0.0232 (8)	0.0240 (7)	0.0238 (8)	0.0021 (6)	−0.0016 (6)	0.0012 (7)
Cl21	0.0380 (9)	0.0324 (9)	0.0250 (8)	0.0008 (7)	0.0044 (7)	−0.0047 (7)
Cl22	0.0267 (9)	0.0213 (7)	0.0335 (9)	−0.0064 (7)	0.0054 (7)	0.0046 (7)
Cl23	0.0224 (8)	0.0300 (8)	0.0437 (9)	0.0024 (7)	0.0041 (7)	0.0068 (8)
O11	0.014 (2)	0.0145 (19)	0.012 (2)	0.0001 (15)	0.0020 (16)	0.0013 (15)
O12	0.024 (2)	0.019 (2)	0.022 (2)	0.0096 (19)	−0.0064 (17)	−0.0041 (19)
O21	0.017 (2)	0.018 (2)	0.021 (2)	0.0008 (16)	0.0048 (17)	0.0007 (17)
O22	0.030 (2)	0.0184 (19)	0.018 (2)	−0.007 (2)	0.0026 (18)	−0.001 (2)
O23	0.024 (2)	0.018 (2)	0.034 (3)	0.0026 (17)	0.015 (2)	0.0032 (18)
C11	0.021 (3)	0.017 (3)	0.015 (3)	−0.001 (2)	0.006 (2)	0.000 (2)
C12	0.024 (3)	0.025 (3)	0.012 (3)	−0.005 (3)	0.002 (2)	0.003 (3)
C13	0.020 (3)	0.047 (4)	0.021 (3)	0.003 (3)	−0.002 (3)	−0.003 (3)
C14	0.019 (3)	0.040 (4)	0.036 (4)	−0.003 (3)	0.008 (3)	0.000 (3)
C15	0.034 (4)	0.116 (8)	0.031 (4)	−0.009 (5)	−0.005 (3)	−0.037 (5)
C16	0.029 (4)	0.075 (5)	0.027 (4)	0.009 (4)	0.001 (3)	0.022 (4)
C17	0.025 (3)	0.024 (3)	0.016 (3)	−0.006 (3)	0.002 (2)	−0.001 (3)
C18	0.028 (3)	0.013 (2)	0.019 (3)	0.002 (3)	0.010 (2)	0.003 (3)
C19	0.032 (4)	0.031 (4)	0.027 (4)	0.009 (3)	0.004 (3)	−0.002 (3)
C21	0.022 (3)	0.007 (2)	0.011 (3)	0.005 (2)	0.004 (2)	0.000 (2)
C22	0.014 (3)	0.015 (3)	0.013 (3)	−0.001 (2)	0.001 (2)	−0.001 (2)
C23	0.014 (3)	0.034 (3)	0.022 (3)	0.001 (3)	−0.007 (3)	0.009 (3)
C24	0.022 (3)	0.035 (4)	0.032 (4)	0.009 (3)	0.004 (3)	0.004 (3)
C25	0.026 (4)	0.037 (4)	0.033 (4)	−0.015 (3)	0.002 (3)	−0.002 (3)
C26	0.014 (3)	0.060 (5)	0.041 (4)	0.004 (3)	0.000 (3)	0.017 (4)
C27	0.025 (3)	0.018 (3)	0.014 (3)	0.003 (2)	−0.002 (2)	0.001 (2)
C28	0.021 (3)	0.015 (3)	0.015 (3)	0.000 (2)	−0.001 (2)	0.003 (2)
C29	0.031 (4)	0.029 (3)	0.023 (3)	−0.006 (3)	0.003 (3)	0.005 (3)
C110	0.019 (3)	0.013 (3)	0.021 (3)	−0.001 (2)	0.007 (2)	0.003 (2)
C111	0.024 (3)	0.024 (3)	0.027 (3)	0.000 (3)	0.005 (3)	−0.002 (3)
C112	0.019 (3)	0.014 (3)	0.017 (3)	−0.004 (2)	0.006 (2)	0.001 (2)
C113	0.009 (3)	0.018 (3)	0.017 (3)	0.003 (2)	0.000 (2)	−0.001 (2)
C114	0.017 (3)	0.016 (3)	0.018 (3)	−0.002 (2)	0.000 (2)	−0.002 (2)
C115	0.020 (3)	0.020 (3)	0.018 (3)	0.001 (3)	0.002 (2)	0.000 (2)
C116	0.036 (4)	0.031 (3)	0.013 (3)	0.003 (3)	0.002 (3)	−0.004 (3)
C117	0.042 (4)	0.044 (4)	0.017 (3)	−0.001 (3)	0.009 (3)	0.005 (3)
C118	0.053 (5)	0.039 (4)	0.027 (4)	0.010 (3)	0.002 (3)	0.014 (3)
C119	0.057 (5)	0.049 (5)	0.019 (4)	−0.010 (4)	0.001 (3)	−0.001 (3)
C120	0.020 (3)	0.026 (3)	0.019 (3)	0.004 (3)	−0.002 (3)	−0.005 (3)
C121	0.017 (3)	0.017 (3)	0.029 (3)	0.001 (3)	0.001 (2)	−0.002 (3)
C122	0.028 (4)	0.028 (3)	0.026 (4)	−0.004 (3)	0.006 (3)	−0.009 (3)
C123	0.015 (3)	0.014 (3)	0.021 (3)	0.002 (2)	0.006 (2)	−0.002 (2)
C124	0.020 (3)	0.024 (3)	0.027 (3)	−0.003 (2)	0.000 (3)	0.006 (3)
C125	0.034 (4)	0.017 (3)	0.029 (3)	0.005 (3)	0.007 (3)	0.002 (3)
C126	0.035 (4)	0.021 (3)	0.037 (4)	−0.004 (3)	0.009 (3)	0.006 (3)
C127	0.041 (4)	0.035 (4)	0.044 (4)	0.001 (3)	0.023 (4)	0.006 (3)
C128	0.034 (4)	0.032 (4)	0.045 (4)	0.001 (3)	0.024 (3)	0.001 (3)
C210	0.016 (3)	0.012 (2)	0.019 (3)	−0.004 (2)	0.004 (2)	−0.002 (2)
C211	0.025 (3)	0.027 (3)	0.016 (3)	−0.004 (3)	0.008 (2)	0.000 (3)
C212	0.019 (3)	0.010 (2)	0.015 (3)	0.001 (2)	0.003 (2)	−0.001 (2)
C213	0.014 (3)	0.017 (3)	0.015 (3)	0.000 (2)	0.003 (2)	−0.001 (2)
C214	0.015 (3)	0.011 (2)	0.021 (3)	0.005 (2)	0.005 (2)	−0.001 (2)
C215	0.011 (3)	0.018 (3)	0.019 (3)	−0.002 (2)	0.002 (2)	0.000 (2)
C216	0.017 (3)	0.025 (3)	0.015 (3)	−0.003 (2)	−0.003 (2)	−0.003 (2)
C217	0.031 (4)	0.039 (4)	0.019 (3)	0.000 (3)	−0.001 (3)	−0.006 (3)
C218	0.038 (4)	0.038 (4)	0.026 (4)	0.015 (3)	−0.014 (3)	−0.008 (3)
C219	0.033 (4)	0.029 (4)	0.026 (4)	−0.012 (3)	−0.003 (3)	−0.007 (3)
C220	0.012 (3)	0.022 (3)	0.024 (3)	0.001 (2)	0.002 (2)	0.005 (3)
C221	0.017 (3)	0.017 (3)	0.018 (3)	0.002 (2)	0.005 (2)	0.001 (2)
C222	0.023 (3)	0.016 (3)	0.030 (4)	0.004 (2)	0.003 (3)	−0.001 (3)
C223	0.020 (3)	0.016 (3)	0.016 (3)	0.000 (2)	0.005 (2)	−0.003 (2)
C224	0.027 (3)	0.021 (3)	0.018 (3)	0.004 (2)	0.003 (3)	−0.006 (2)

Geometric parameters (Å, º) top

Ti1—O11	1.767 (4)	C119—H11J	0.98
Ti1—O13'	2.112 (9)	C119—H11K	0.98
Ti1—O13	2.157 (9)	C119—H11L	0.98
Ti1—Cl13	2.2451 (18)	C120—C121	1.389 (8)
Ti1—Cl11	2.2587 (18)	C120—H12B	0.95
Ti1—Cl12	2.2728 (17)	C121—C123	1.404 (7)
Ti2—O21	1.756 (4)	C121—C122	1.506 (8)
Ti2—O23	2.125 (4)	C122—H12C	0.98
Ti2—Cl21	2.2381 (19)	C122—H12D	0.98
Ti2—Cl23	2.2645 (19)	C122—H12E	0.98
Ti2—Cl22	2.2685 (18)	C123—C124	1.501 (7)
O11—C21	1.382 (6)	C124—H12F	0.98
O12—C214	1.383 (6)	C124—H12G	0.98
O12—H1	0.85 (3)	C124—H12H	0.98
O21—C11	1.382 (6)	C125—C126	1.497 (8)
O22—C114	1.379 (6)	C125—H12I	0.99
O22—H2	0.84 (3)	C125—H12J	0.99
O23—C125	1.471 (7)	C126—C127	1.520 (8)
O23—C128	1.473 (7)	C126—H12K	0.99
C11—C112	1.403 (7)	C126—H12L	0.99
C11—C12	1.413 (7)	C127—C128	1.489 (8)
C12—C17	1.394 (7)	C127—H12M	0.99
C12—C13	1.532 (8)	C127—H12N	0.99
C13—C15	1.535 (9)	C128—H12O	0.99
C13—C16	1.544 (9)	C128—H12P	0.99
C13—C14	1.553 (8)	C210—C212	1.418 (7)
C14—H14A	0.98	C210—C211	1.509 (7)
C14—H14B	0.98	C211—H21A	0.98
C14—H14C	0.98	C211—H21B	0.98
C15—H15A	0.98	C211—H21C	0.98
C15—H15B	0.98	C212—C213	1.492 (7)
C15—H15C	0.98	C213—C214	1.411 (7)
C16—H16A	0.98	C213—C223	1.415 (7)
C16—H16B	0.98	C214—C215	1.396 (7)
C16—H16C	0.98	C215—C220	1.408 (7)
C17—C18	1.400 (7)	C215—C216	1.557 (7)
C17—H17A	0.95	C216—C218	1.525 (8)
C18—C110	1.415 (7)	C216—C219	1.527 (8)
C18—C19	1.496 (7)	C216—C217	1.540 (8)
C19—H19A	0.98	C217—H21D	0.98
C19—H19B	0.98	C217—H21E	0.98
C19—H19C	0.98	C217—H21F	0.98
C21—C212	1.398 (7)	C218—H21G	0.98
C21—C22	1.411 (7)	C218—H21H	0.98
C22—C27	1.396 (7)	C218—H21I	0.98
C22—C23	1.538 (8)	C219—H21J	0.98
C23—C26	1.526 (8)	C219—H21K	0.98
C23—C25	1.536 (8)	C219—H21L	0.98
C23—C24	1.547 (8)	C220—C221	1.397 (7)
C24—H24A	0.98	C220—H22B	0.95
C24—H24B	0.98	C221—C223	1.402 (7)
C24—H24C	0.98	C221—C222	1.497 (7)
C25—H25A	0.98	C222—H22C	0.98
C25—H25B	0.98	C222—H22D	0.98
C25—H25C	0.98	C222—H22E	0.98
C26—H26A	0.98	C223—C224	1.521 (7)
C26—H26B	0.98	C224—H22F	0.98
C26—H26C	0.98	C224—H22G	0.98
C27—C28	1.398 (7)	C224—H22H	0.98
C27—H27A	0.95	O13—C228	1.478 (14)
C28—C210	1.402 (7)	O13—C225	1.481 (18)
C28—C29	1.512 (7)	C225—C226	1.46 (2)
C29—H29A	0.98	C225—H22A	0.99
C29—H29B	0.98	C225—H22I	0.99
C29—H29C	0.98	C226—C227	1.436 (19)
C110—C112	1.406 (7)	C226—H22J	0.99
C110—C111	1.511 (7)	C226—H22K	0.99
C111—H11A	0.98	C227—C228	1.541 (18)
C111—H11B	0.98	C227—H22L	0.99
C111—H11C	0.98	C227—H22M	0.99
C112—C113	1.506 (7)	C228—H22N	0.99
C113—C114	1.400 (7)	C228—H22O	0.99
C113—C123	1.409 (7)	O13'—C28'	1.465 (15)
C114—C115	1.415 (7)	O13'—C25'	1.506 (17)
C115—C120	1.396 (8)	C25'—C26'	1.474 (19)
C115—C116	1.549 (8)	C25'—H25D	0.99
C116—C119	1.533 (8)	C25'—H25E	0.99
C116—C118	1.534 (8)	C26'—C27'	1.451 (19)
C116—C117	1.538 (8)	C26'—H26D	0.99
C117—H11D	0.98	C26'—H26E	0.99
C117—H11E	0.98	C27'—C28'	1.481 (19)
C117—H11F	0.98	C27'—H27B	0.99
C118—H11G	0.98	C27'—H27C	0.99
C118—H11H	0.98	C28'—H28A	0.99
C118—H11I	0.98	C28'—H28B	0.99

O11—Ti1—O13'	87.9 (3)	C120—C121—C123	118.8 (5)
O11—Ti1—O13	87.4 (3)	C120—C121—C122	120.4 (5)
O11—Ti1—Cl13	131.13 (13)	C123—C121—C122	120.7 (5)
O13'—Ti1—Cl13	89.4 (3)	C121—C122—H12C	109.5
O13—Ti1—Cl13	81.6 (3)	C121—C122—H12D	109.5
O11—Ti1—Cl11	113.94 (13)	H12C—C122—H12D	109.5
O13'—Ti1—Cl11	80.9 (4)	C121—C122—H12E	109.5
O13—Ti1—Cl11	90.9 (4)	H12C—C122—H12E	109.5
Cl13—Ti1—Cl11	113.72 (7)	H12D—C122—H12E	109.5
O11—Ti1—Cl12	94.51 (12)	C121—C123—C113	118.8 (5)
O13'—Ti1—Cl12	173.9 (4)	C121—C123—C124	119.8 (5)
O13—Ti1—Cl12	174.5 (4)	C113—C123—C124	121.4 (5)
Cl13—Ti1—Cl12	93.26 (6)	C123—C124—H12F	109.5
Cl11—Ti1—Cl12	92.98 (7)	C123—C124—H12G	109.5
O21—Ti2—O23	87.15 (16)	H12F—C124—H12G	109.5
O21—Ti2—Cl21	122.51 (14)	C123—C124—H12H	109.5
O23—Ti2—Cl21	86.77 (12)	H12F—C124—H12H	109.5
O21—Ti2—Cl23	117.88 (14)	H12G—C124—H12H	109.5
O23—Ti2—Cl23	84.00 (12)	O23—C125—C126	104.6 (5)
Cl21—Ti2—Cl23	118.16 (7)	O23—C125—H12I	110.8
O21—Ti2—Cl22	95.09 (13)	C126—C125—H12I	110.8
O23—Ti2—Cl22	176.50 (13)	O23—C125—H12J	110.8
Cl21—Ti2—Cl22	94.27 (7)	C126—C125—H12J	110.8
Cl23—Ti2—Cl22	92.57 (7)	H12I—C125—H12J	108.9
C21—O11—Ti1	159.1 (3)	C125—C126—C127	102.3 (5)
C214—O12—H1	108 (4)	C125—C126—H12K	111.3
C11—O21—Ti2	163.3 (3)	C127—C126—H12K	111.3
C114—O22—H2	114 (4)	C125—C126—H12L	111.3
C125—O23—C128	108.1 (4)	C127—C126—H12L	111.3
C125—O23—Ti2	124.6 (3)	H12K—C126—H12L	109.2
C128—O23—Ti2	125.3 (3)	C128—C127—C126	103.3 (5)
O21—C11—C112	117.2 (5)	C128—C127—H12M	111.1
O21—C11—C12	119.9 (5)	C126—C127—H12M	111.1
C112—C11—C12	123.0 (5)	C128—C127—H12N	111.1
C17—C12—C11	114.7 (5)	C126—C127—H12N	111.1
C17—C12—C13	121.7 (5)	H12M—C127—H12N	109.1
C11—C12—C13	123.5 (5)	O23—C128—C127	106.3 (5)
C12—C13—C15	111.7 (5)	O23—C128—H12O	110.5
C12—C13—C16	109.5 (5)	C127—C128—H12O	110.5
C15—C13—C16	107.3 (6)	O23—C128—H12P	110.5
C12—C13—C14	112.5 (5)	C127—C128—H12P	110.5
C15—C13—C14	105.8 (5)	H12O—C128—H12P	108.7
C16—C13—C14	109.9 (5)	C28—C210—C212	119.1 (5)
C13—C14—H14A	109.5	C28—C210—C211	120.1 (5)
C13—C14—H14B	109.5	C212—C210—C211	120.8 (5)
H14A—C14—H14B	109.5	C210—C211—H21A	109.5
C13—C14—H14C	109.5	C210—C211—H21B	109.5
H14A—C14—H14C	109.5	H21A—C211—H21B	109.5
H14B—C14—H14C	109.5	C210—C211—H21C	109.5
C13—C15—H15A	109.5	H21A—C211—H21C	109.5
C13—C15—H15B	109.5	H21B—C211—H21C	109.5
H15A—C15—H15B	109.5	C21—C212—C210	119.3 (5)
C13—C15—H15C	109.5	C21—C212—C213	121.2 (5)
H15A—C15—H15C	109.5	C210—C212—C213	119.3 (5)
H15B—C15—H15C	109.5	C214—C213—C223	119.7 (5)
C13—C16—H16A	109.5	C214—C213—C212	120.4 (5)
C13—C16—H16B	109.5	C223—C213—C212	119.8 (5)
H16A—C16—H16B	109.5	O12—C214—C215	118.4 (5)
C13—C16—H16C	109.5	O12—C214—C213	119.5 (5)
H16A—C16—H16C	109.5	C215—C214—C213	122.1 (5)
H16B—C16—H16C	109.5	C214—C215—C220	116.0 (5)
C12—C17—C18	125.1 (5)	C214—C215—C216	122.4 (5)
C12—C17—H17A	117.5	C220—C215—C216	121.6 (5)
C18—C17—H17A	117.5	C218—C216—C219	107.7 (5)
C17—C18—C110	118.2 (5)	C218—C216—C217	106.2 (5)
C17—C18—C19	120.0 (5)	C219—C216—C217	109.7 (5)
C110—C18—C19	121.7 (5)	C218—C216—C215	111.1 (5)
C18—C19—H19A	109.5	C219—C216—C215	111.7 (5)
C18—C19—H19B	109.5	C217—C216—C215	110.2 (4)
H19A—C19—H19B	109.5	C216—C217—H21D	109.5
C18—C19—H19C	109.5	C216—C217—H21E	109.5
H19A—C19—H19C	109.5	H21D—C217—H21E	109.5
H19B—C19—H19C	109.5	C216—C217—H21F	109.5
O11—C21—C212	116.6 (4)	H21D—C217—H21F	109.5
O11—C21—C22	120.1 (5)	H21E—C217—H21F	109.5
C212—C21—C22	123.3 (5)	C216—C218—H21G	109.5
C27—C22—C21	114.9 (5)	C216—C218—H21H	109.5
C27—C22—C23	121.0 (5)	H21G—C218—H21H	109.5
C21—C22—C23	124.1 (5)	C216—C218—H21I	109.5
C26—C23—C25	108.0 (5)	H21G—C218—H21I	109.5
C26—C23—C22	110.9 (5)	H21H—C218—H21I	109.5
C25—C23—C22	109.3 (5)	C216—C219—H21J	109.5
C26—C23—C24	107.0 (5)	C216—C219—H21K	109.5
C25—C23—C24	109.9 (5)	H21J—C219—H21K	109.5
C22—C23—C24	111.7 (5)	C216—C219—H21L	109.5
C23—C24—H24A	109.5	H21J—C219—H21L	109.5
C23—C24—H24B	109.5	H21K—C219—H21L	109.5
H24A—C24—H24B	109.5	C221—C220—C215	124.0 (5)
C23—C24—H24C	109.5	C221—C220—H22B	118.0
H24A—C24—H24C	109.5	C215—C220—H22B	118.0
H24B—C24—H24C	109.5	C220—C221—C223	118.5 (5)
C23—C25—H25A	109.5	C220—C221—C222	120.7 (5)
C23—C25—H25B	109.5	C223—C221—C222	120.7 (5)
H25A—C25—H25B	109.5	C221—C222—H22C	109.5
C23—C25—H25C	109.5	C221—C222—H22D	109.5
H25A—C25—H25C	109.5	H22C—C222—H22D	109.5
H25B—C25—H25C	109.5	C221—C222—H22E	109.5
C23—C26—H26A	109.5	H22C—C222—H22E	109.5
C23—C26—H26B	109.5	H22D—C222—H22E	109.5
H26A—C26—H26B	109.5	C221—C223—C213	119.5 (5)
C23—C26—H26C	109.5	C221—C223—C224	120.2 (5)
H26A—C26—H26C	109.5	C213—C223—C224	120.3 (5)
H26B—C26—H26C	109.5	C223—C224—H22F	109.5
C22—C27—C28	124.5 (5)	C223—C224—H22G	109.5
C22—C27—H27A	117.8	H22F—C224—H22G	109.5
C28—C27—H27A	117.8	C223—C224—H22H	109.5
C27—C28—C210	119.0 (5)	H22F—C224—H22H	109.5
C27—C28—C29	119.9 (5)	H22G—C224—H22H	109.5
C210—C28—C29	121.2 (5)	C228—O13—C225	108.7 (9)
C28—C29—H29A	109.5	C228—O13—Ti1	120.5 (6)
C28—C29—H29B	109.5	C225—O13—Ti1	122.6 (9)
H29A—C29—H29B	109.5	C226—C225—O13	107.2 (11)
C28—C29—H29C	109.5	C226—C225—H22A	110.3
H29A—C29—H29C	109.5	O13—C225—H22A	110.3
H29B—C29—H29C	109.5	C226—C225—H22I	110.3
C112—C110—C18	119.1 (5)	O13—C225—H22I	110.3
C112—C110—C111	121.0 (5)	H22A—C225—H22I	108.5
C18—C110—C111	119.8 (5)	C227—C226—C225	106.7 (13)
C110—C111—H11A	109.5	C227—C226—H22J	110.4
C110—C111—H11B	109.5	C225—C226—H22J	110.4
H11A—C111—H11B	109.5	C227—C226—H22K	110.4
C110—C111—H11C	109.5	C225—C226—H22K	110.4
H11A—C111—H11C	109.5	H22J—C226—H22K	108.6
H11B—C111—H11C	109.5	C226—C227—C228	108.2 (11)
C11—C112—C110	119.9 (5)	C226—C227—H22L	110.1
C11—C112—C113	120.5 (5)	C228—C227—H22L	110.1
C110—C112—C113	119.5 (5)	C226—C227—H22M	110.1
C114—C113—C123	120.3 (5)	C228—C227—H22M	110.1
C114—C113—C112	119.8 (5)	H22L—C227—H22M	108.4
C123—C113—C112	119.7 (5)	O13—C228—C227	103.8 (9)
O22—C114—C113	120.4 (5)	O13—C228—H22N	111.0
O22—C114—C115	117.5 (5)	C227—C228—H22N	111.0
C113—C114—C115	122.1 (5)	O13—C228—H22O	111.0
C120—C115—C114	115.1 (5)	C227—C228—H22O	111.0
C120—C115—C116	122.2 (5)	H22N—C228—H22O	109.0
C114—C115—C116	122.7 (5)	C28'—O13'—C25'	107.6 (9)
C119—C116—C118	107.7 (5)	C28'—O13'—Ti1	125.0 (7)
C119—C116—C117	106.9 (5)	C25'—O13'—Ti1	126.7 (7)
C118—C116—C117	108.8 (5)	C26'—C25'—O13'	106.6 (10)
C119—C116—C115	111.4 (5)	C26'—C25'—H25D	110.4
C118—C116—C115	110.7 (5)	O13'—C25'—H25D	110.4
C117—C116—C115	111.1 (5)	C26'—C25'—H25E	110.4
C116—C117—H11D	109.5	O13'—C25'—H25E	110.4
C116—C117—H11E	109.5	H25D—C25'—H25E	108.6
H11D—C117—H11E	109.5	C27'—C26'—C25'	107.1 (12)
C116—C117—H11F	109.5	C27'—C26'—H26D	110.3
H11D—C117—H11F	109.5	C25'—C26'—H26D	110.3
H11E—C117—H11F	109.5	C27'—C26'—H26E	110.3
C116—C118—H11G	109.5	C25'—C26'—H26E	110.3
C116—C118—H11H	109.5	H26D—C26'—H26E	108.6
H11G—C118—H11H	109.5	C26'—C27'—C28'	107.9 (11)
C116—C118—H11I	109.5	C26'—C27'—H27B	110.1
H11G—C118—H11I	109.5	C28'—C27'—H27B	110.1
H11H—C118—H11I	109.5	C26'—C27'—H27C	110.1
C116—C119—H11J	109.5	C28'—C27'—H27C	110.1
C116—C119—H11K	109.5	H27B—C27'—H27C	108.4
H11J—C119—H11K	109.5	O13'—C28'—C27'	106.1 (10)
C116—C119—H11L	109.5	O13'—C28'—H28A	110.5
H11J—C119—H11L	109.5	C27'—C28'—H28A	110.5
H11K—C119—H11L	109.5	O13'—C28'—H28B	110.5
C121—C120—C115	124.8 (5)	C27'—C28'—H28B	110.5
C121—C120—H12B	117.6	H28A—C28'—H28B	108.7
C115—C120—H12B	117.6

O13'—Ti1—O11—C21	141.2 (10)	C115—C120—C121—C123	−1.6 (8)
O13—Ti1—O11—C21	130.3 (10)	C115—C120—C121—C122	178.6 (5)
Cl13—Ti1—O11—C21	53.8 (10)	C120—C121—C123—C113	1.5 (8)
Cl11—Ti1—O11—C21	−139.8 (9)	C122—C121—C123—C113	−178.7 (5)
Cl12—Ti1—O11—C21	−44.5 (9)	C120—C121—C123—C124	−180.0 (5)
O23—Ti2—O21—C11	166.2 (13)	C122—C121—C123—C124	−0.2 (8)
Cl21—Ti2—O21—C11	81.9 (13)	C114—C113—C123—C121	0.2 (8)
Cl23—Ti2—O21—C11	−112.1 (13)	C112—C113—C123—C121	176.2 (5)
Cl22—Ti2—O21—C11	−16.5 (13)	C114—C113—C123—C124	−178.2 (5)
Ti2—O21—C11—C112	−63.3 (14)	C112—C113—C123—C124	−2.3 (7)
Ti2—O21—C11—C12	116.5 (12)	C128—O23—C125—C126	−20.2 (6)
O21—C11—C12—C17	−178.2 (5)	Ti2—O23—C125—C126	174.8 (3)
C112—C11—C12—C17	1.6 (8)	O23—C125—C126—C127	36.0 (6)
O21—C11—C12—C13	−1.6 (8)	C125—C126—C127—C128	−38.4 (7)
C112—C11—C12—C13	178.2 (5)	C125—O23—C128—C127	−4.2 (7)
C17—C12—C13—C15	−8.9 (9)	Ti2—O23—C128—C127	160.6 (4)
C11—C12—C13—C15	174.8 (6)	C126—C127—C128—O23	26.4 (7)
C17—C12—C13—C16	109.8 (6)	C27—C28—C210—C212	−1.8 (8)
C11—C12—C13—C16	−66.5 (7)	C29—C28—C210—C212	178.9 (5)
C17—C12—C13—C14	−127.7 (6)	C27—C28—C210—C211	176.3 (5)
C11—C12—C13—C14	55.9 (8)	C29—C28—C210—C211	−2.9 (8)
C11—C12—C17—C18	−0.3 (8)	O11—C21—C212—C210	178.6 (4)
C13—C12—C17—C18	−177.0 (5)	C22—C21—C212—C210	0.4 (8)
C12—C17—C18—C110	−0.9 (9)	O11—C21—C212—C213	3.2 (7)
C12—C17—C18—C19	177.7 (5)	C22—C21—C212—C213	−175.1 (5)
Ti1—O11—C21—C212	−43.0 (12)	C28—C210—C212—C21	1.4 (7)
Ti1—O11—C21—C22	135.3 (8)	C211—C210—C212—C21	−176.7 (5)
O11—C21—C22—C27	−179.8 (4)	C28—C210—C212—C213	176.9 (5)
C212—C21—C22—C27	−1.6 (7)	C211—C210—C212—C213	−1.2 (7)
O11—C21—C22—C23	−3.1 (8)	C21—C212—C213—C214	−87.0 (6)
C212—C21—C22—C23	175.1 (5)	C210—C212—C213—C214	97.5 (6)
C27—C22—C23—C26	−5.7 (7)	C21—C212—C213—C223	97.2 (6)
C21—C22—C23—C26	177.8 (5)	C210—C212—C213—C223	−78.3 (6)
C27—C22—C23—C25	113.2 (6)	C223—C213—C214—O12	177.5 (5)
C21—C22—C23—C25	−63.3 (7)	C212—C213—C214—O12	1.6 (7)
C27—C22—C23—C24	−124.9 (5)	C223—C213—C214—C215	−1.6 (8)
C21—C22—C23—C24	58.6 (7)	C212—C213—C214—C215	−177.5 (5)
C21—C22—C27—C28	1.1 (7)	O12—C214—C215—C220	−176.3 (5)
C23—C22—C27—C28	−175.6 (5)	C213—C214—C215—C220	2.8 (8)
C22—C27—C28—C210	0.5 (8)	O12—C214—C215—C216	3.6 (8)
C22—C27—C28—C29	179.8 (5)	C213—C214—C215—C216	−177.3 (5)
C17—C18—C110—C112	0.8 (8)	C214—C215—C216—C218	176.4 (5)
C19—C18—C110—C112	−177.7 (5)	C220—C215—C216—C218	−3.8 (7)
C17—C18—C110—C111	176.3 (5)	C214—C215—C216—C219	−63.4 (7)
C19—C18—C110—C111	−2.2 (8)	C220—C215—C216—C219	116.5 (6)
O21—C11—C112—C110	178.1 (4)	C214—C215—C216—C217	58.9 (7)
C12—C11—C112—C110	−1.6 (8)	C220—C215—C216—C217	−121.3 (5)
O21—C11—C112—C113	1.9 (7)	C214—C215—C220—C221	−1.1 (8)
C12—C11—C112—C113	−177.8 (5)	C216—C215—C220—C221	179.0 (5)
C18—C110—C112—C11	0.4 (8)	C215—C220—C221—C223	−1.8 (8)
C111—C110—C112—C11	−175.0 (5)	C215—C220—C221—C222	179.9 (5)
C18—C110—C112—C113	176.6 (5)	C220—C221—C223—C213	3.0 (8)
C111—C110—C112—C113	1.2 (7)	C222—C221—C223—C213	−178.6 (5)
C11—C112—C113—C114	−85.7 (6)	C220—C221—C223—C224	−179.2 (5)
C110—C112—C113—C114	98.1 (6)	C222—C221—C223—C224	−0.9 (8)
C11—C112—C113—C123	98.3 (6)	C214—C213—C223—C221	−1.4 (8)
C110—C112—C113—C123	−77.9 (6)	C212—C213—C223—C221	174.4 (5)
C123—C113—C114—O22	177.3 (5)	C214—C213—C223—C224	−179.2 (5)
C112—C113—C114—O22	1.3 (7)	C212—C213—C223—C224	−3.3 (7)
C123—C113—C114—C115	−2.1 (8)	C228—O13—C225—C226	14.4 (16)
C112—C113—C114—C115	−178.0 (5)	Ti1—O13—C225—C226	162.9 (10)
O22—C114—C115—C120	−177.4 (5)	O13—C225—C226—C227	−23.0 (19)
C113—C114—C115—C120	2.0 (8)	C225—C226—C227—C228	22.7 (19)
O22—C114—C115—C116	2.9 (8)	C225—O13—C228—C227	−0.7 (13)
C113—C114—C115—C116	−177.7 (5)	Ti1—O13—C228—C227	−149.9 (14)
C120—C115—C116—C119	−3.9 (8)	C226—C227—C228—O13	−13.6 (16)
C114—C115—C116—C119	175.9 (5)	C28'—O13'—C25'—C26'	−0.7 (14)
C120—C115—C116—C118	115.9 (6)	Ti1—O13'—C25'—C26'	−171.3 (10)
C114—C115—C116—C118	−64.3 (7)	O13'—C25'—C26'—C27'	13.6 (18)
C120—C115—C116—C117	−123.0 (6)	C25'—C26'—C27'—C28'	−21 (2)
C114—C115—C116—C117	56.7 (7)	C25'—O13'—C28'—C27'	−12.1 (14)
C114—C115—C120—C121	−0.2 (8)	Ti1—O13'—C28'—C27'	158.7 (16)
C116—C115—C120—C121	179.6 (5)	C26'—C27'—C28'—O13'	20.9 (18)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O12—H1···Cl12ⁱ	0.85 (3)	2.62 (4)	3.333 (4)	143 (5)
O22—H2···Cl22ⁱ	0.84 (3)	2.59 (4)	3.350 (4)	153 (5)
C125—H12J···O22	0.99	2.63	3.324 (7)	127
C228—H22O···Cl11	0.99	2.98	3.538 (14)	117
C25′—H25D···O12	0.99	2.25	3.231 (16)	170
C28′—H28A···Cl13	0.99	2.88	3.448 (16)	117

Symmetry code: (i) x, y+1, z.

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Crystal structure of a rare trigonal bipyramidal titanium(IV) coordination complex: tri­chlorido­(3,3′-di-tert-butyl-2′-hy­droxy-5,5′,6,6′-tetra­methyl-1,1′-biphenyl-2-olato-κO2)(tetra­hydro­furan-κO)­titanium(IV)

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Key indicators

checkCIF/PLATON results

Crystal structure of a rare trigonal bipyramidal titanium(IV) coordination complex: trichlorido(3,3′-di-tert-butyl-2′-hydroxy-5,5′,6,6′-tetramethyl-1,1′-biphenyl-2-olato-κO²)(tetrahydrofuran-κO)titanium(IV)