[Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro­(2,4,6-tri-tert-butyl­phenolato)titanium toluene solvate

In the title complex, [Ti(C₁₈H₂₉O)Cl₂(C₃₆H₄₀BN₆)]·C₇H₈, the Ti atom is coordinated by three N atoms that are constrained to a facial arrangement by the Tp^Ms* ligand [Tp^Ms* = HB(3-mesitylpyrazol­yl)₂(5-mesitylpyrazol­yl)], two chloride ligands and the sterically bulky 2,4,6-^tBu₃-phenolate ligand in a distorted octa­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.071
• wR factor = 0.162
• Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.97 Ratio

Author Response: Terminal C atoms show systematically elongated ellipsoids suggesting positional displacements with distorted displacement ellisoids.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       8.07 Ratio

Author Response: While most H atom parameters were ideal or constrained by their C atoms, H62 was not and its thermal parameter was refined and was significantly less than most Ueq of other H atoms. In addition, the H atoms whose Ueq were derived from C48, C49 and C50 were significantly higher than other H Ueq values. This results in a large ratio for H Ueq(max)/Ueq(min) and thus the alert.

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C47

Author Response: C47 anchors three other carbon atoms which together clearly show positional disorder with rotational displacement relative to C47.

Alert level B
PLAT231_ALERT_4_B Hirshfeld Test (Solvent)   C55    -   C56     ..      12.69 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent)   C56    -   C61     ..      18.78 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent)   C59    -   C60     ..      11.39 su

Alert level C
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.17 Ratio
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   C56    -   C57     ..       7.84 su
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   C58    -   C59     ..       7.43 su
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C60
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C57
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C61
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.57
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C55    -   C56    ...       1.34 Ang.

   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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

---

Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SADABS (Bruker, 2002); program(s) used to solve structure: SHELXTL (Bruker, 2002); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

[Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6- tri-tert-butylphenolato)titanium toluene solvate

Crystal data

[Ti(C18H29O)Cl2(C36H40BN6)]·C7H8	Z = 2
Mr = 1039.90	F(000) = 1108
Triclinic, P1	Dx = 1.196 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.9124 (15) Å	Cell parameters from 1024 reflections
b = 13.656 (2) Å	θ = 2.3–25.1°
c = 23.488 (3) Å	µ = 0.29 mm^−1
α = 74.082 (3)°	T = 200 K
β = 88.828 (3)°	Brick, red
γ = 71.303 (3)°	0.24 × 0.08 × 0.08 mm
V = 2888.2 (7) Å^3

Data collection

Bruker SMART APEX CCD diffractometer	10192 independent reflections
Radiation source: fine-focus sealed tube	6885 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.039
Detector resolution: 8.33 pixels mm^-1	θmax = 25.1°, θmin = 2.3°
ω scans	h = −11→11
Absorption correction: multi-scan (SADABS; Bruker, 2002)	k = −16→16
Tmin = 0.883, Tmax = 0.978	l = −27→27
21142 measured 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)] = 0.071	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.162	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0655P)^2] where P = (Fo^2 + 2Fc^2)/3
10192 reflections	(Δ/σ)max = 0.038
672 parameters	Δρmax = 0.63 e Å^−3
0 restraints	Δρmin = −0.45 e Å^−3

Special details

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
B1	0.1544 (5)	0.6937 (4)	0.33604 (19)	0.0319 (10)
C1	0.2667 (5)	0.6582 (4)	0.44029 (18)	0.0487 (12)
H1	0.2069	0.6213	0.4619	0.058*
C2	0.3760 (5)	0.6767 (4)	0.46425 (19)	0.0606 (14)
H2	0.4069	0.6558	0.5051	0.073*
C3	0.4344 (4)	0.7327 (4)	0.41668 (17)	0.0432 (11)
C4	0.5535 (4)	0.7743 (4)	0.42197 (16)	0.0403 (10)
C5	0.6946 (4)	0.7076 (4)	0.42474 (16)	0.0406 (10)
C6	0.8036 (5)	0.7482 (4)	0.43173 (17)	0.0463 (11)
H6	0.8999	0.7035	0.4330	0.056*
C7	0.7775 (5)	0.8506 (4)	0.43686 (19)	0.0552 (13)
C8	0.6378 (5)	0.9120 (4)	0.43700 (19)	0.0597 (13)
H8	0.6174	0.9822	0.4416	0.072*
C9	0.5256 (5)	0.8756 (4)	0.43077 (19)	0.0542 (13)
C10	0.7309 (5)	0.5938 (4)	0.42340 (19)	0.0548 (12)
H10A	0.7082	0.5508	0.4608	0.082*
H10B	0.8331	0.5649	0.4183	0.082*
H10C	0.6755	0.5908	0.3902	0.082*
C11	0.8978 (6)	0.8945 (5)	0.4422 (2)	0.0828 (18)
H11A	0.9027	0.9043	0.4818	0.124*
H11B	0.8799	0.9640	0.4121	0.124*
H11C	0.9885	0.8436	0.4361	0.124*
C12	0.3744 (5)	0.9460 (5)	0.4340 (3)	0.090 (2)
H12A	0.3728	1.0198	0.4297	0.135*
H12B	0.3398	0.9179	0.4723	0.135*
H12C	0.3128	0.9459	0.4019	0.135*
C13	−0.0660 (4)	0.8611 (3)	0.29172 (17)	0.0349 (9)
H13	−0.1380	0.8301	0.3057	0.042*
C14	−0.0888 (4)	0.9667 (3)	0.26334 (17)	0.0381 (10)
H14	−0.1783	1.0228	0.2537	0.046*
C15	0.0450 (4)	0.9764 (3)	0.25121 (16)	0.0320 (9)
C16	0.0739 (4)	1.0789 (3)	0.22754 (17)	0.0337 (9)
C17	0.0736 (4)	1.1279 (3)	0.16704 (18)	0.0394 (10)
C18	0.1010 (4)	1.2244 (3)	0.14895 (19)	0.0459 (11)
H18	0.1017	1.2570	0.1077	0.055*
C19	0.1276 (4)	1.2754 (3)	0.1893 (2)	0.0442 (11)
C20	0.1191 (4)	1.2295 (3)	0.24847 (19)	0.0393 (10)
H20	0.1328	1.2646	0.2765	0.047*
C21	0.0911 (4)	1.1338 (3)	0.26813 (17)	0.0346 (9)
C22	0.0426 (5)	1.0787 (4)	0.12072 (18)	0.0557 (13)
H22A	0.1300	1.0240	0.1152	0.084*
H22B	0.0082	1.1350	0.0831	0.084*
H22C	−0.0307	1.0451	0.1338	0.084*
C23	0.1641 (5)	1.3786 (3)	0.1682 (2)	0.0619 (14)
H23A	0.1694	1.4067	0.2019	0.093*
H23B	0.0900	1.4320	0.1383	0.093*
H23C	0.2565	1.3637	0.1507	0.093*
C24	0.0751 (4)	1.0891 (3)	0.33310 (17)	0.0453 (11)
H24A	0.1114	1.1265	0.3561	0.068*
H24B	0.1295	1.0119	0.3460	0.068*
H24C	−0.0260	1.0997	0.3395	0.068*
C25	0.4270 (4)	0.5789 (3)	0.24835 (16)	0.0348 (9)
H25	0.5080	0.5798	0.2262	0.042*
C26	0.3724 (4)	0.4957 (3)	0.26197 (18)	0.0391 (10)
H26	0.4072	0.4301	0.2514	0.047*
C27	0.2558 (4)	0.5270 (3)	0.29441 (16)	0.0335 (9)
C28	0.1559 (4)	0.4703 (3)	0.32218 (17)	0.0349 (9)
C29	0.2003 (5)	0.3883 (3)	0.37558 (18)	0.0437 (11)
C30	0.1042 (5)	0.3375 (3)	0.40189 (19)	0.0494 (12)
H30	0.1340	0.2815	0.4380	0.059*
C31	−0.0324 (5)	0.3656 (4)	0.3774 (2)	0.0481 (11)
C32	−0.0737 (4)	0.4456 (3)	0.32480 (19)	0.0434 (11)
H32	−0.1673	0.4644	0.3072	0.052*
C33	0.0173 (4)	0.5003 (3)	0.29619 (18)	0.0375 (10)
C34	0.3465 (5)	0.3586 (4)	0.4062 (2)	0.0644 (14)
H34A	0.3587	0.2990	0.4424	0.097*
H34B	0.3556	0.4211	0.4166	0.097*
H34C	0.4200	0.3364	0.3795	0.097*
C35	−0.1376 (5)	0.3115 (4)	0.4086 (2)	0.0646 (14)
H35A	−0.2334	0.3507	0.3888	0.097*
H35B	−0.1385	0.3123	0.4502	0.097*
H35C	−0.1082	0.2368	0.4067	0.097*
C36	−0.0346 (4)	0.5893 (3)	0.24002 (18)	0.0440 (11)
H36A	−0.0517	0.6588	0.2482	0.066*
H36B	−0.1237	0.5871	0.2240	0.066*
H36C	0.0375	0.5806	0.2110	0.066*
C37	0.4324 (4)	0.8162 (3)	0.13735 (15)	0.0292 (9)
C38	0.5514 (4)	0.8469 (3)	0.11589 (16)	0.0329 (9)
C39	0.6429 (4)	0.7824 (3)	0.08480 (17)	0.0400 (10)
H39	0.7282	0.7972	0.0728	0.048*
C40	0.6170 (4)	0.6993 (3)	0.07067 (17)	0.0397 (10)
C41	0.4825 (4)	0.6905 (3)	0.08054 (16)	0.0377 (10)
H41	0.4560	0.6412	0.0652	0.045*
C42	0.3843 (4)	0.7498 (3)	0.11166 (16)	0.0321 (9)
C43	0.2282 (4)	0.7507 (3)	0.10526 (16)	0.0345 (9)
C44	0.1656 (5)	0.8323 (4)	0.04541 (18)	0.0571 (13)
H44A	0.0666	0.8363	0.0384	0.086*
H44B	0.2220	0.8096	0.0138	0.086*
H44C	0.1679	0.9033	0.0457	0.086*
C45	0.2226 (5)	0.6403 (4)	0.1043 (2)	0.0553 (13)
H45A	0.2760	0.5853	0.1398	0.083*
H45B	0.2651	0.6230	0.0687	0.083*
H45C	0.1229	0.6422	0.1036	0.083*
C46	0.1315 (4)	0.7847 (3)	0.15268 (17)	0.0387 (10)
H46A	0.0329	0.7929	0.1414	0.058*
H46B	0.1361	0.8534	0.1562	0.058*
H46C	0.1633	0.7295	0.1909	0.058*
C47	0.7271 (5)	0.6204 (4)	0.0439 (2)	0.0530 (12)
C48	0.7767 (8)	0.5141 (5)	0.0885 (3)	0.145 (3)
H48A	0.7018	0.4806	0.0922	0.218*
H48B	0.7980	0.5231	0.1270	0.218*
H48C	0.8630	0.4680	0.0761	0.218*
C49	0.6668 (7)	0.6159 (7)	−0.0124 (3)	0.142 (3)
H49A	0.5912	0.5832	−0.0038	0.213*
H49B	0.7425	0.5725	−0.0314	0.213*
H49C	0.6269	0.6890	−0.0390	0.213*
C50	0.8567 (7)	0.6542 (6)	0.0274 (3)	0.128 (3)
H50A	0.8981	0.6638	0.0621	0.193*
H50B	0.8286	0.7223	−0.0044	0.193*
H50C	0.9275	0.5985	0.0136	0.193*
C51	0.5774 (4)	0.9506 (3)	0.11988 (17)	0.0379 (10)
C52	0.6491 (5)	0.9951 (4)	0.06408 (19)	0.0568 (13)
H52A	0.5951	0.9997	0.0284	0.085*
H52B	0.7472	0.9468	0.0654	0.085*
H52C	0.6504	1.0670	0.0631	0.085*
C53	0.6766 (4)	0.9311 (3)	0.17358 (18)	0.0446 (11)
H53A	0.6970	0.9974	0.1720	0.067*
H53B	0.7660	0.8736	0.1732	0.067*
H53C	0.6305	0.9098	0.2101	0.067*
C54	0.4358 (4)	1.0390 (3)	0.1199 (2)	0.0483 (11)
H54A	0.3901	1.0175	0.1565	0.072*
H54B	0.3728	1.0496	0.0856	0.072*
H54C	0.4538	1.1064	0.1178	0.072*
C55	0.6169 (11)	0.2637 (8)	0.1339 (6)	0.200 (5)
H55A	0.6244	0.1956	0.1257	0.301*
H55B	0.6966	0.2875	0.1175	0.301*
H55C	0.5264	0.3185	0.1155	0.301*
C56	0.6216 (11)	0.2492 (6)	0.1927 (4)	0.122 (3)
C57	0.7207 (6)	0.2835 (4)	0.2180 (4)	0.0794 (18)
H57	0.7808	0.3184	0.1949	0.095*
C58	0.7227 (7)	0.2634 (5)	0.2749 (4)	0.089 (2)
H58	0.7869	0.2861	0.2933	0.107*
C59	0.6409 (8)	0.2120 (6)	0.3115 (4)	0.116 (3)
H59	0.6540	0.1986	0.3532	0.139*
C60	0.5462 (7)	0.1815 (5)	0.2903 (4)	0.119 (3)
H60	0.4869	0.1494	0.3158	0.143*
C61	0.5338 (6)	0.1973 (4)	0.2293 (4)	0.084 (2)
H61	0.4681	0.1737	0.2123	0.100*
Cl1	0.40619 (10)	0.95865 (8)	0.28228 (4)	0.0407 (3)
Cl2	0.61426 (10)	0.71680 (8)	0.27708 (4)	0.0388 (3)
H62	0.078 (3)	0.656 (3)	0.3574 (14)	0.027 (9)*
N1	0.3615 (3)	0.7467 (3)	0.36546 (13)	0.0343 (8)
N2	0.2567 (3)	0.7000 (3)	0.38169 (13)	0.0357 (8)
N3	0.1461 (3)	0.8778 (2)	0.27156 (12)	0.0285 (7)
N4	0.0744 (3)	0.8078 (2)	0.29676 (13)	0.0305 (7)
N5	0.3508 (3)	0.6592 (2)	0.27053 (12)	0.0289 (7)
N6	0.2442 (3)	0.6257 (2)	0.29837 (13)	0.0307 (7)
O1	0.3692 (2)	0.84719 (19)	0.18516 (10)	0.0293 (6)
Ti1	0.37752 (7)	0.81311 (5)	0.26523 (3)	0.0287 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
B1	0.029 (2)	0.037 (3)	0.029 (2)	−0.011 (2)	0.0066 (19)	−0.009 (2)
C1	0.043 (3)	0.071 (3)	0.031 (2)	−0.022 (2)	0.012 (2)	−0.008 (2)
C2	0.044 (3)	0.111 (4)	0.024 (2)	−0.028 (3)	0.003 (2)	−0.012 (3)
C3	0.034 (2)	0.064 (3)	0.028 (2)	−0.009 (2)	0.0033 (18)	−0.017 (2)
C4	0.037 (2)	0.063 (3)	0.022 (2)	−0.014 (2)	0.0044 (17)	−0.018 (2)
C5	0.038 (2)	0.059 (3)	0.022 (2)	−0.011 (2)	0.0077 (18)	−0.013 (2)
C6	0.036 (2)	0.066 (3)	0.032 (2)	−0.012 (2)	0.0077 (19)	−0.012 (2)
C7	0.058 (3)	0.076 (4)	0.038 (3)	−0.027 (3)	0.006 (2)	−0.018 (2)
C8	0.069 (4)	0.064 (3)	0.049 (3)	−0.015 (3)	−0.007 (3)	−0.029 (3)
C9	0.045 (3)	0.073 (3)	0.046 (3)	−0.004 (3)	−0.003 (2)	−0.035 (3)
C10	0.052 (3)	0.057 (3)	0.046 (3)	−0.006 (2)	0.004 (2)	−0.014 (2)
C11	0.089 (4)	0.116 (5)	0.070 (4)	−0.070 (4)	0.009 (3)	−0.027 (3)
C12	0.057 (3)	0.113 (5)	0.101 (5)	0.014 (3)	−0.016 (3)	−0.080 (4)
C13	0.026 (2)	0.044 (3)	0.041 (2)	−0.0126 (19)	0.0042 (17)	−0.021 (2)
C14	0.028 (2)	0.036 (2)	0.047 (3)	−0.0027 (18)	−0.0017 (19)	−0.016 (2)
C15	0.030 (2)	0.032 (2)	0.033 (2)	−0.0072 (18)	−0.0004 (17)	−0.0114 (18)
C16	0.025 (2)	0.032 (2)	0.041 (2)	−0.0015 (17)	0.0005 (17)	−0.0138 (19)
C17	0.037 (2)	0.034 (2)	0.041 (2)	−0.0002 (19)	−0.0026 (19)	−0.014 (2)
C18	0.050 (3)	0.034 (2)	0.042 (3)	−0.003 (2)	0.005 (2)	−0.007 (2)
C19	0.041 (3)	0.033 (2)	0.056 (3)	−0.007 (2)	0.009 (2)	−0.015 (2)
C20	0.038 (2)	0.033 (2)	0.051 (3)	−0.0085 (19)	0.003 (2)	−0.021 (2)
C21	0.028 (2)	0.033 (2)	0.039 (2)	−0.0022 (18)	0.0009 (17)	−0.0146 (19)
C22	0.078 (3)	0.049 (3)	0.038 (3)	−0.017 (3)	−0.004 (2)	−0.012 (2)
C23	0.080 (4)	0.038 (3)	0.075 (4)	−0.026 (3)	0.020 (3)	−0.020 (2)
C24	0.051 (3)	0.044 (3)	0.042 (3)	−0.013 (2)	0.004 (2)	−0.019 (2)
C25	0.030 (2)	0.044 (2)	0.030 (2)	−0.0087 (19)	0.0083 (17)	−0.0143 (19)
C26	0.038 (2)	0.036 (2)	0.048 (3)	−0.012 (2)	0.015 (2)	−0.020 (2)
C27	0.034 (2)	0.033 (2)	0.032 (2)	−0.0085 (18)	0.0020 (17)	−0.0095 (18)
C28	0.038 (2)	0.032 (2)	0.039 (2)	−0.0132 (19)	0.0133 (19)	−0.0166 (19)
C29	0.052 (3)	0.046 (3)	0.038 (2)	−0.020 (2)	0.008 (2)	−0.015 (2)
C30	0.071 (3)	0.040 (3)	0.039 (3)	−0.024 (2)	0.016 (2)	−0.008 (2)
C31	0.061 (3)	0.049 (3)	0.048 (3)	−0.027 (2)	0.027 (2)	−0.027 (2)
C32	0.042 (3)	0.049 (3)	0.051 (3)	−0.019 (2)	0.018 (2)	−0.028 (2)
C33	0.039 (2)	0.035 (2)	0.043 (2)	−0.013 (2)	0.014 (2)	−0.019 (2)
C34	0.062 (3)	0.074 (4)	0.049 (3)	−0.025 (3)	0.001 (2)	−0.002 (3)
C35	0.084 (4)	0.075 (4)	0.059 (3)	−0.052 (3)	0.036 (3)	−0.029 (3)
C36	0.034 (2)	0.045 (3)	0.052 (3)	−0.010 (2)	0.010 (2)	−0.016 (2)
C37	0.029 (2)	0.031 (2)	0.029 (2)	−0.0097 (17)	0.0024 (16)	−0.0110 (17)
C38	0.033 (2)	0.044 (2)	0.026 (2)	−0.0203 (19)	0.0000 (17)	−0.0073 (18)
C39	0.034 (2)	0.054 (3)	0.036 (2)	−0.021 (2)	0.0121 (19)	−0.013 (2)
C40	0.038 (2)	0.047 (3)	0.032 (2)	−0.010 (2)	0.0071 (18)	−0.012 (2)
C41	0.043 (2)	0.039 (2)	0.036 (2)	−0.017 (2)	0.0072 (19)	−0.0144 (19)
C42	0.035 (2)	0.035 (2)	0.029 (2)	−0.0154 (18)	0.0046 (17)	−0.0088 (18)
C43	0.034 (2)	0.043 (2)	0.033 (2)	−0.0206 (19)	0.0059 (17)	−0.0133 (19)
C44	0.045 (3)	0.089 (4)	0.039 (3)	−0.032 (3)	0.003 (2)	−0.009 (2)
C45	0.055 (3)	0.069 (3)	0.067 (3)	−0.041 (3)	0.019 (2)	−0.036 (3)
C46	0.030 (2)	0.047 (3)	0.043 (2)	−0.018 (2)	0.0019 (18)	−0.011 (2)
C47	0.041 (3)	0.057 (3)	0.060 (3)	−0.007 (2)	0.012 (2)	−0.027 (3)
C48	0.159 (7)	0.067 (4)	0.133 (6)	0.038 (4)	0.074 (5)	0.000 (4)
C49	0.095 (5)	0.216 (9)	0.146 (7)	−0.011 (5)	0.020 (5)	−0.148 (7)
C50	0.098 (5)	0.128 (6)	0.193 (8)	−0.048 (5)	0.102 (5)	−0.091 (6)
C51	0.039 (2)	0.047 (3)	0.034 (2)	−0.025 (2)	0.0031 (18)	−0.0091 (19)
C52	0.068 (3)	0.070 (3)	0.045 (3)	−0.046 (3)	0.009 (2)	−0.010 (2)
C53	0.042 (3)	0.058 (3)	0.043 (3)	−0.025 (2)	0.004 (2)	−0.019 (2)
C54	0.045 (3)	0.041 (3)	0.062 (3)	−0.023 (2)	−0.005 (2)	−0.008 (2)
C55	0.198 (11)	0.135 (9)	0.267 (15)	−0.042 (8)	−0.072 (10)	−0.064 (9)
C56	0.159 (8)	0.068 (5)	0.099 (6)	0.027 (5)	−0.062 (6)	−0.028 (5)
C57	0.055 (4)	0.054 (4)	0.118 (6)	−0.011 (3)	−0.005 (4)	−0.015 (4)
C58	0.081 (5)	0.060 (4)	0.122 (6)	−0.016 (3)	0.014 (5)	−0.027 (4)
C59	0.091 (5)	0.106 (6)	0.138 (7)	0.004 (5)	0.017 (5)	−0.056 (5)
C60	0.077 (5)	0.088 (5)	0.199 (9)	0.005 (4)	−0.067 (5)	−0.084 (6)
C61	0.058 (4)	0.040 (3)	0.151 (7)	−0.022 (3)	−0.019 (4)	−0.015 (4)
Cl1	0.0371 (6)	0.0444 (6)	0.0488 (6)	−0.0148 (5)	0.0058 (5)	−0.0244 (5)
Cl2	0.0271 (5)	0.0455 (6)	0.0418 (6)	−0.0090 (5)	0.0069 (4)	−0.0129 (5)
N1	0.0302 (18)	0.041 (2)	0.0316 (18)	−0.0074 (15)	0.0050 (14)	−0.0154 (15)
N2	0.0297 (18)	0.048 (2)	0.0301 (18)	−0.0113 (16)	0.0093 (14)	−0.0139 (16)
N3	0.0278 (17)	0.0305 (18)	0.0268 (17)	−0.0089 (14)	0.0035 (13)	−0.0083 (14)
N4	0.0264 (17)	0.0333 (18)	0.0348 (18)	−0.0106 (15)	0.0084 (14)	−0.0139 (15)
N5	0.0282 (17)	0.0326 (18)	0.0271 (17)	−0.0104 (14)	0.0095 (14)	−0.0103 (14)
N6	0.0282 (17)	0.0305 (18)	0.0330 (18)	−0.0095 (14)	0.0100 (14)	−0.0088 (14)
O1	0.0314 (14)	0.0336 (15)	0.0264 (14)	−0.0143 (12)	0.0064 (11)	−0.0099 (11)
Ti1	0.0262 (4)	0.0337 (4)	0.0275 (4)	−0.0093 (3)	0.0058 (3)	−0.0114 (3)

Geometric parameters (Å, º)

B1—N6	1.525 (5)	C35—H35A	0.9800
B1—N2	1.529 (5)	C35—H35B	0.9800
B1—N4	1.535 (5)	C35—H35C	0.9800
B1—H62	1.08 (3)	C36—H36A	0.9800
C1—N2	1.330 (5)	C36—H36B	0.9800
C1—C2	1.354 (6)	C36—H36C	0.9800
C1—H1	0.9500	C37—O1	1.376 (4)
C2—C3	1.399 (6)	C37—C42	1.414 (5)
C2—H2	0.9500	C37—C38	1.414 (5)
C3—N1	1.352 (5)	C38—C39	1.395 (5)
C3—C4	1.485 (6)	C38—C51	1.545 (5)
C4—C9	1.394 (6)	C39—C40	1.364 (5)
C4—C5	1.395 (5)	C39—H39	0.9500
C5—C6	1.395 (6)	C40—C41	1.387 (5)
C5—C10	1.487 (6)	C40—C47	1.529 (6)
C6—C7	1.377 (6)	C41—C42	1.388 (5)
C6—H6	0.9500	C41—H41	0.9500
C7—C8	1.370 (6)	C42—C43	1.554 (5)
C7—C11	1.518 (6)	C43—C46	1.526 (5)
C8—C9	1.381 (6)	C43—C44	1.529 (5)
C8—H8	0.9500	C43—C45	1.533 (5)
C9—C12	1.512 (6)	C44—H44A	0.9800
C10—H10A	0.9800	C44—H44B	0.9800
C10—H10B	0.9800	C44—H44C	0.9800
C10—H10C	0.9800	C45—H45A	0.9800
C11—H11A	0.9800	C45—H45B	0.9800
C11—H11B	0.9800	C45—H45C	0.9800
C11—H11C	0.9800	C46—H46A	0.9800
C12—H12A	0.9800	C46—H46B	0.9800
C12—H12B	0.9800	C46—H46C	0.9800
C12—H12C	0.9800	C47—C48	1.476 (7)
C13—N4	1.339 (4)	C47—C49	1.486 (7)
C13—C14	1.359 (5)	C47—C50	1.508 (7)
C13—H13	0.9500	C48—H48A	0.9800
C14—C15	1.391 (5)	C48—H48B	0.9800
C14—H14	0.9500	C48—H48C	0.9800
C15—N3	1.360 (4)	C49—H49A	0.9800
C15—C16	1.474 (5)	C49—H49B	0.9800
C16—C17	1.395 (5)	C49—H49C	0.9800
C16—C21	1.407 (5)	C50—H50A	0.9800
C17—C18	1.381 (5)	C50—H50B	0.9800
C17—C22	1.509 (5)	C50—H50C	0.9800
C18—C19	1.394 (6)	C51—C53	1.526 (5)
C18—H18	0.9500	C51—C54	1.531 (5)
C19—C20	1.373 (5)	C51—C52	1.548 (5)
C19—C23	1.515 (5)	C52—H52A	0.9800
C20—C21	1.376 (5)	C52—H52B	0.9800
C20—H20	0.9500	C52—H52C	0.9800
C21—C24	1.506 (5)	C53—H53A	0.9800
C22—H22A	0.9800	C53—H53B	0.9800
C22—H22B	0.9800	C53—H53C	0.9800
C22—H22C	0.9800	C54—H54A	0.9800
C23—H23A	0.9800	C54—H54B	0.9800
C23—H23B	0.9800	C54—H54C	0.9800
C23—H23C	0.9800	C55—C56	1.340 (11)
C24—H24A	0.9800	C55—H55A	0.9800
C24—H24B	0.9800	C55—H55B	0.9800
C24—H24C	0.9800	C55—H55C	0.9800
C25—N5	1.346 (4)	C56—C57	1.417 (10)
C25—C26	1.368 (5)	C56—C61	1.424 (11)
C25—H25	0.9500	C57—C58	1.287 (8)
C26—C27	1.388 (5)	C57—H57	0.9500
C26—H26	0.9500	C58—C59	1.376 (9)
C27—N6	1.345 (4)	C58—H58	0.9500
C27—C28	1.481 (5)	C59—C60	1.298 (9)
C28—C29	1.399 (5)	C59—H59	0.9500
C28—C33	1.401 (5)	C60—C61	1.393 (9)
C29—C30	1.391 (6)	C60—H60	0.9500
C29—C34	1.513 (6)	C61—H61	0.9500
C30—C31	1.374 (6)	Cl1—Ti1	2.2350 (12)
C30—H30	0.9500	Cl2—Ti1	2.2719 (12)
C31—C32	1.371 (6)	N1—N2	1.379 (4)
C31—C35	1.527 (6)	N1—Ti1	2.302 (3)
C32—C33	1.398 (5)	N3—N4	1.370 (4)
C32—H32	0.9500	N3—Ti1	2.196 (3)
C33—C36	1.494 (5)	N5—N6	1.368 (4)
C34—H34A	0.9800	N5—Ti1	2.171 (3)
C34—H34B	0.9800	O1—Ti1	1.806 (2)
C34—H34C	0.9800
N6—B1—N2	107.4 (3)	C39—C38—C51	119.2 (3)
N6—B1—N4	110.0 (3)	C37—C38—C51	124.5 (3)
N2—B1—N4	109.3 (3)	C40—C39—C38	123.7 (4)
N6—B1—H62	109.3 (17)	C40—C39—H39	118.1
N2—B1—H62	111.2 (17)	C38—C39—H39	118.1
N4—B1—H62	109.7 (17)	C39—C40—C41	116.5 (4)
N2—C1—C2	109.0 (4)	C39—C40—C47	122.9 (4)
N2—C1—H1	125.5	C41—C40—C47	120.6 (4)
C2—C1—H1	125.5	C40—C41—C42	123.5 (4)
C1—C2—C3	106.1 (4)	C40—C41—H41	118.2
C1—C2—H2	126.9	C42—C41—H41	118.2
C3—C2—H2	126.9	C41—C42—C37	116.1 (3)
N1—C3—C2	109.2 (4)	C41—C42—C43	116.1 (3)
N1—C3—C4	125.5 (4)	C37—C42—C43	126.9 (3)
C2—C3—C4	125.3 (4)	C46—C43—C44	107.8 (3)
C9—C4—C5	119.4 (4)	C46—C43—C45	106.9 (3)
C9—C4—C3	120.2 (4)	C44—C43—C45	108.8 (3)
C5—C4—C3	120.0 (4)	C46—C43—C42	116.0 (3)
C4—C5—C6	118.4 (4)	C44—C43—C42	105.3 (3)
C4—C5—C10	121.9 (4)	C45—C43—C42	111.8 (3)
C6—C5—C10	119.7 (4)	C43—C44—H44A	109.5
C7—C6—C5	122.7 (4)	C43—C44—H44B	109.5
C7—C6—H6	118.7	H44A—C44—H44B	109.5
C5—C6—H6	118.7	C43—C44—H44C	109.5
C8—C7—C6	117.4 (4)	H44A—C44—H44C	109.5
C8—C7—C11	120.9 (5)	H44B—C44—H44C	109.5
C6—C7—C11	121.7 (5)	C43—C45—H45A	109.5
C7—C8—C9	122.4 (5)	C43—C45—H45B	109.5
C7—C8—H8	118.8	H45A—C45—H45B	109.5
C9—C8—H8	118.8	C43—C45—H45C	109.5
C8—C9—C4	119.5 (4)	H45A—C45—H45C	109.5
C8—C9—C12	119.5 (5)	H45B—C45—H45C	109.5
C4—C9—C12	121.0 (4)	C43—C46—H46A	109.5
C5—C10—H10A	109.5	C43—C46—H46B	109.5
C5—C10—H10B	109.5	H46A—C46—H46B	109.5
H10A—C10—H10B	109.5	C43—C46—H46C	109.5
C5—C10—H10C	109.5	H46A—C46—H46C	109.5
H10A—C10—H10C	109.5	H46B—C46—H46C	109.5
H10B—C10—H10C	109.5	C48—C47—C49	112.5 (6)
C7—C11—H11A	109.5	C48—C47—C50	107.3 (5)
C7—C11—H11B	109.5	C49—C47—C50	105.2 (5)
H11A—C11—H11B	109.5	C48—C47—C40	108.7 (4)
C7—C11—H11C	109.5	C49—C47—C40	110.9 (4)
H11A—C11—H11C	109.5	C50—C47—C40	112.4 (4)
H11B—C11—H11C	109.5	C47—C48—H48A	109.5
C9—C12—H12A	109.5	C47—C48—H48B	109.5
C9—C12—H12B	109.5	H48A—C48—H48B	109.5
H12A—C12—H12B	109.5	C47—C48—H48C	109.5
C9—C12—H12C	109.5	H48A—C48—H48C	109.5
H12A—C12—H12C	109.5	H48B—C48—H48C	109.5
H12B—C12—H12C	109.5	C47—C49—H49A	109.5
N4—C13—C14	108.8 (3)	C47—C49—H49B	109.5
N4—C13—H13	125.6	H49A—C49—H49B	109.5
C14—C13—H13	125.6	C47—C49—H49C	109.5
C13—C14—C15	106.3 (3)	H49A—C49—H49C	109.5
C13—C14—H14	126.8	H49B—C49—H49C	109.5
C15—C14—H14	126.8	C47—C50—H50A	109.5
N3—C15—C14	109.0 (3)	C47—C50—H50B	109.5
N3—C15—C16	125.3 (3)	H50A—C50—H50B	109.5
C14—C15—C16	125.3 (3)	C47—C50—H50C	109.5
C17—C16—C21	118.6 (4)	H50A—C50—H50C	109.5
C17—C16—C15	123.4 (4)	H50B—C50—H50C	109.5
C21—C16—C15	117.8 (3)	C53—C51—C54	110.5 (3)
C18—C17—C16	119.3 (4)	C53—C51—C38	112.7 (3)
C18—C17—C22	119.1 (4)	C54—C51—C38	110.8 (3)
C16—C17—C22	121.6 (4)	C53—C51—C52	106.9 (3)
C17—C18—C19	122.1 (4)	C54—C51—C52	106.2 (3)
C17—C18—H18	118.9	C38—C51—C52	109.4 (3)
C19—C18—H18	118.9	C51—C52—H52A	109.5
C20—C19—C18	117.9 (4)	C51—C52—H52B	109.5
C20—C19—C23	121.3 (4)	H52A—C52—H52B	109.5
C18—C19—C23	120.9 (4)	C51—C52—H52C	109.5
C19—C20—C21	121.6 (4)	H52A—C52—H52C	109.5
C19—C20—H20	119.2	H52B—C52—H52C	109.5
C21—C20—H20	119.2	C51—C53—H53A	109.5
C20—C21—C16	120.2 (4)	C51—C53—H53B	109.5
C20—C21—C24	119.9 (4)	H53A—C53—H53B	109.5
C16—C21—C24	119.8 (4)	C51—C53—H53C	109.5
C17—C22—H22A	109.5	H53A—C53—H53C	109.5
C17—C22—H22B	109.5	H53B—C53—H53C	109.5
H22A—C22—H22B	109.5	C51—C54—H54A	109.5
C17—C22—H22C	109.5	C51—C54—H54B	109.5
H22A—C22—H22C	109.5	H54A—C54—H54B	109.5
H22B—C22—H22C	109.5	C51—C54—H54C	109.5
C19—C23—H23A	109.5	H54A—C54—H54C	109.5
C19—C23—H23B	109.5	H54B—C54—H54C	109.5
H23A—C23—H23B	109.5	C56—C55—H55A	109.5
C19—C23—H23C	109.5	C56—C55—H55B	109.5
H23A—C23—H23C	109.5	H55A—C55—H55B	109.5
H23B—C23—H23C	109.5	C56—C55—H55C	109.5
C21—C24—H24A	109.5	H55A—C55—H55C	109.5
C21—C24—H24B	109.5	H55B—C55—H55C	109.5
H24A—C24—H24B	109.5	C55—C56—C57	118.0 (11)
C21—C24—H24C	109.5	C55—C56—C61	121.3 (10)
H24A—C24—H24C	109.5	C57—C56—C61	120.7 (7)
H24B—C24—H24C	109.5	C58—C57—C56	114.4 (7)
N5—C25—C26	111.1 (3)	C58—C57—H57	122.8
N5—C25—H25	124.4	C56—C57—H57	122.8
C26—C25—H25	124.4	C57—C58—C59	126.3 (8)
C25—C26—C27	105.7 (3)	C57—C58—H58	116.8
C25—C26—H26	127.1	C59—C58—H58	116.8
C27—C26—H26	127.1	C60—C59—C58	121.5 (9)
N6—C27—C26	107.2 (3)	C60—C59—H59	119.2
N6—C27—C28	121.8 (3)	C58—C59—H59	119.2
C26—C27—C28	130.9 (4)	C59—C60—C61	118.2 (9)
C29—C28—C33	120.4 (4)	C59—C60—H60	120.9
C29—C28—C27	119.1 (4)	C61—C60—H60	120.9
C33—C28—C27	120.5 (4)	C60—C61—C56	118.8 (7)
C30—C29—C28	118.5 (4)	C60—C61—H61	120.6
C30—C29—C34	120.1 (4)	C56—C61—H61	120.6
C28—C29—C34	121.3 (4)	C3—N1—N2	105.7 (3)
C31—C30—C29	122.3 (4)	C3—N1—Ti1	137.6 (3)
C31—C30—H30	118.9	N2—N1—Ti1	116.5 (2)
C29—C30—H30	118.9	C1—N2—N1	110.0 (3)
C32—C31—C30	118.4 (4)	C1—N2—B1	127.6 (3)
C32—C31—C35	120.5 (4)	N1—N2—B1	122.3 (3)
C30—C31—C35	121.1 (4)	C15—N3—N4	106.2 (3)
C31—C32—C33	122.3 (4)	C15—N3—Ti1	134.8 (2)
C31—C32—H32	118.9	N4—N3—Ti1	118.8 (2)
C33—C32—H32	118.9	C13—N4—N3	109.7 (3)
C32—C33—C28	118.2 (4)	C13—N4—B1	127.8 (3)
C32—C33—C36	120.1 (4)	N3—N4—B1	121.1 (3)
C28—C33—C36	121.7 (3)	C25—N5—N6	105.3 (3)
C29—C34—H34A	109.5	C25—N5—Ti1	130.4 (2)
C29—C34—H34B	109.5	N6—N5—Ti1	124.3 (2)
H34A—C34—H34B	109.5	C27—N6—N5	110.6 (3)
C29—C34—H34C	109.5	C27—N6—B1	131.7 (3)
H34A—C34—H34C	109.5	N5—N6—B1	116.6 (3)
H34B—C34—H34C	109.5	C37—O1—Ti1	144.4 (2)
C31—C35—H35A	109.5	O1—Ti1—N5	90.95 (11)
C31—C35—H35B	109.5	O1—Ti1—N3	95.71 (11)
H35A—C35—H35B	109.5	N5—Ti1—N3	87.86 (11)
C31—C35—H35C	109.5	O1—Ti1—Cl1	102.11 (8)
H35A—C35—H35C	109.5	N5—Ti1—Cl1	166.94 (8)
H35B—C35—H35C	109.5	N3—Ti1—Cl1	90.67 (8)
C33—C36—H36A	109.5	O1—Ti1—Cl2	94.48 (8)
C33—C36—H36B	109.5	N5—Ti1—Cl2	84.10 (8)
H36A—C36—H36B	109.5	N3—Ti1—Cl2	167.12 (8)
C33—C36—H36C	109.5	Cl1—Ti1—Cl2	94.88 (4)
H36A—C36—H36C	109.5	O1—Ti1—N1	168.01 (11)
H36B—C36—H36C	109.5	N5—Ti1—N1	78.15 (11)
O1—C37—C42	120.9 (3)	N3—Ti1—N1	79.07 (11)
O1—C37—C38	119.1 (3)	Cl1—Ti1—N1	88.82 (9)
C42—C37—C38	120.0 (3)	Cl2—Ti1—N1	89.41 (8)
C39—C38—C37	116.1 (3)
N2—C1—C2—C3	−0.2 (5)	C39—C40—C47—C50	−8.0 (7)
C1—C2—C3—N1	−0.3 (5)	C41—C40—C47—C50	170.5 (5)
C1—C2—C3—C4	177.3 (4)	C39—C38—C51—C53	−89.7 (4)
N1—C3—C4—C9	90.6 (5)	C37—C38—C51—C53	96.1 (4)
C2—C3—C4—C9	−86.6 (6)	C39—C38—C51—C54	145.9 (4)
N1—C3—C4—C5	−96.5 (5)	C37—C38—C51—C54	−28.3 (5)
C2—C3—C4—C5	86.3 (5)	C39—C38—C51—C52	29.1 (5)
C9—C4—C5—C6	−4.9 (6)	C37—C38—C51—C52	−145.0 (4)
C3—C4—C5—C6	−177.9 (3)	C55—C56—C57—C58	−177.6 (7)
C9—C4—C5—C10	172.1 (4)	C61—C56—C57—C58	0.1 (9)
C3—C4—C5—C10	−0.9 (6)	C56—C57—C58—C59	0.9 (10)
C4—C5—C6—C7	1.0 (6)	C57—C58—C59—C60	−2.7 (11)
C10—C5—C6—C7	−176.1 (4)	C58—C59—C60—C61	3.1 (10)
C5—C6—C7—C8	2.3 (6)	C59—C60—C61—C56	−2.2 (9)
C5—C6—C7—C11	−177.8 (4)	C55—C56—C61—C60	178.1 (7)
C6—C7—C8—C9	−1.6 (7)	C57—C56—C61—C60	0.6 (9)
C11—C7—C8—C9	178.4 (4)	C2—C3—N1—N2	0.7 (4)
C7—C8—C9—C4	−2.2 (7)	C4—C3—N1—N2	−176.9 (4)
C7—C8—C9—C12	177.4 (4)	C2—C3—N1—Ti1	−174.2 (3)
C5—C4—C9—C8	5.5 (6)	C4—C3—N1—Ti1	8.2 (7)
C3—C4—C9—C8	178.5 (4)	C2—C1—N2—N1	0.6 (5)
C5—C4—C9—C12	−174.1 (4)	C2—C1—N2—B1	176.6 (4)
C3—C4—C9—C12	−1.1 (6)	C3—N1—N2—C1	−0.8 (4)
N4—C13—C14—C15	−0.3 (4)	Ti1—N1—N2—C1	175.3 (3)
C13—C14—C15—N3	0.6 (4)	C3—N1—N2—B1	−177.0 (3)
C13—C14—C15—C16	−171.9 (4)	Ti1—N1—N2—B1	−0.9 (4)
N3—C15—C16—C17	98.1 (5)	N6—B1—N2—C1	−113.5 (4)
C14—C15—C16—C17	−90.7 (5)	N4—B1—N2—C1	127.3 (4)
N3—C15—C16—C21	−87.2 (5)	N6—B1—N2—N1	62.0 (4)
C14—C15—C16—C21	84.0 (5)	N4—B1—N2—N1	−57.2 (4)
C21—C16—C17—C18	4.9 (5)	C14—C15—N3—N4	−0.7 (4)
C15—C16—C17—C18	179.6 (4)	C16—C15—N3—N4	171.8 (3)
C21—C16—C17—C22	−174.4 (4)	C14—C15—N3—Ti1	173.2 (3)
C15—C16—C17—C22	0.2 (6)	C16—C15—N3—Ti1	−14.3 (6)
C16—C17—C18—C19	−0.7 (6)	C14—C13—N4—N3	−0.1 (4)
C22—C17—C18—C19	178.7 (4)	C14—C13—N4—B1	166.2 (4)
C17—C18—C19—C20	−3.1 (6)	C15—N3—N4—C13	0.5 (4)
C17—C18—C19—C23	177.1 (4)	Ti1—N3—N4—C13	−174.5 (2)
C18—C19—C20—C21	2.7 (6)	C15—N3—N4—B1	−167.0 (3)
C23—C19—C20—C21	−177.6 (4)	Ti1—N3—N4—B1	18.0 (4)
C19—C20—C21—C16	1.6 (6)	N6—B1—N4—C13	125.7 (4)
C19—C20—C21—C24	−176.8 (4)	N2—B1—N4—C13	−116.7 (4)
C17—C16—C21—C20	−5.4 (5)	N6—B1—N4—N3	−69.3 (4)
C15—C16—C21—C20	179.6 (3)	N2—B1—N4—N3	48.3 (4)
C17—C16—C21—C24	173.0 (3)	C26—C25—N5—N6	−0.7 (4)
C15—C16—C21—C24	−2.0 (5)	C26—C25—N5—Ti1	−179.7 (3)
N5—C25—C26—C27	0.0 (5)	C26—C27—N6—N5	−1.1 (4)
C25—C26—C27—N6	0.6 (4)	C28—C27—N6—N5	178.4 (3)
C25—C26—C27—C28	−178.8 (4)	C26—C27—N6—B1	−168.7 (4)
N6—C27—C28—C29	−102.2 (4)	C28—C27—N6—B1	10.8 (6)
C26—C27—C28—C29	77.2 (6)	C25—N5—N6—C27	1.1 (4)
N6—C27—C28—C33	76.0 (5)	Ti1—N5—N6—C27	−179.8 (2)
C26—C27—C28—C33	−104.6 (5)	C25—N5—N6—B1	170.7 (3)
C33—C28—C29—C30	0.2 (6)	Ti1—N5—N6—B1	−10.1 (4)
C27—C28—C29—C30	178.5 (4)	N2—B1—N6—C27	110.9 (4)
C33—C28—C29—C34	−176.7 (4)	N4—B1—N6—C27	−130.2 (4)
C27—C28—C29—C34	1.6 (6)	N2—B1—N6—N5	−56.0 (4)
C28—C29—C30—C31	−0.4 (6)	N4—B1—N6—N5	62.8 (4)
C34—C29—C30—C31	176.5 (4)	C42—C37—O1—Ti1	92.2 (5)
C29—C30—C31—C32	0.9 (6)	C38—C37—O1—Ti1	−84.6 (5)
C29—C30—C31—C35	−177.5 (4)	C37—O1—Ti1—N5	−59.6 (4)
C30—C31—C32—C33	−1.2 (6)	C37—O1—Ti1—N3	−147.6 (4)
C35—C31—C32—C33	177.2 (4)	C37—O1—Ti1—Cl1	120.5 (4)
C31—C32—C33—C28	1.1 (6)	C37—O1—Ti1—Cl2	24.5 (4)
C31—C32—C33—C36	−177.9 (4)	C37—O1—Ti1—N1	−84.1 (7)
C29—C28—C33—C32	−0.5 (6)	C25—N5—Ti1—O1	55.6 (3)
C27—C28—C33—C32	−178.8 (3)	N6—N5—Ti1—O1	−123.3 (3)
C29—C28—C33—C36	178.4 (4)	C25—N5—Ti1—N3	151.3 (3)
C27—C28—C33—C36	0.2 (6)	N6—N5—Ti1—N3	−27.6 (3)
O1—C37—C38—C39	156.0 (3)	C25—N5—Ti1—Cl1	−125.0 (4)
C42—C37—C38—C39	−20.8 (5)	N6—N5—Ti1—Cl1	56.2 (5)
O1—C37—C38—C51	−29.7 (5)	C25—N5—Ti1—Cl2	−38.8 (3)
C42—C37—C38—C51	153.5 (3)	N6—N5—Ti1—Cl2	142.3 (3)
C37—C38—C39—C40	5.3 (6)	C25—N5—Ti1—N1	−129.4 (3)
C51—C38—C39—C40	−169.3 (4)	N6—N5—Ti1—N1	51.7 (3)
C38—C39—C40—C41	9.7 (6)	C15—N3—Ti1—O1	−59.6 (3)
C38—C39—C40—C47	−171.7 (4)	N4—N3—Ti1—O1	113.7 (2)
C39—C40—C41—C42	−10.2 (6)	C15—N3—Ti1—N5	−150.3 (3)
C47—C40—C41—C42	171.2 (4)	N4—N3—Ti1—N5	22.9 (2)
C40—C41—C42—C37	−4.5 (6)	C15—N3—Ti1—Cl1	42.7 (3)
C40—C41—C42—C43	165.5 (4)	N4—N3—Ti1—Cl1	−144.1 (2)
O1—C37—C42—C41	−156.4 (3)	C15—N3—Ti1—Cl2	158.3 (3)
C38—C37—C42—C41	20.4 (5)	N4—N3—Ti1—Cl2	−28.4 (5)
O1—C37—C42—C43	34.8 (5)	C15—N3—Ti1—N1	131.3 (3)
C38—C37—C42—C43	−148.4 (4)	N4—N3—Ti1—N1	−55.4 (2)
C41—C42—C43—C46	161.8 (3)	C3—N1—Ti1—O1	155.7 (5)
C37—C42—C43—C46	−29.5 (5)	N2—N1—Ti1—O1	−18.8 (7)
C41—C42—C43—C44	−79.2 (4)	C3—N1—Ti1—N5	130.7 (4)
C37—C42—C43—C44	89.6 (4)	N2—N1—Ti1—N5	−43.8 (2)
C41—C42—C43—C45	38.8 (5)	C3—N1—Ti1—N3	−139.2 (4)
C37—C42—C43—C45	−152.4 (4)	N2—N1—Ti1—N3	46.3 (2)
C39—C40—C47—C48	110.5 (6)	C3—N1—Ti1—Cl1	−48.3 (4)
C41—C40—C47—C48	−70.9 (6)	N2—N1—Ti1—Cl1	137.2 (2)
C39—C40—C47—C49	−125.4 (6)	C3—N1—Ti1—Cl2	46.6 (4)
C41—C40—C47—C49	53.1 (6)	N2—N1—Ti1—Cl2	−127.9 (2)