Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)₃}] and [Tl{HB(3-Ms-5-Mepz)₂(3-Me-5-Mspz)}]

Tris(pyrazolyl)borate (scorpionate) ligands can be considered as the most pro­lific ligands in contemporary coordination chemistry due to the availability of various steric and electronic substituents at the pyrazolyl rings that allow fine-tuning of the open-coordination site for metal centres. The thallium(I) complexes of anionic tridentate-chelating scorpionate ligands, namely [tris(3-mesityl-5-methyl-1H-pyrazol-1-yl-[kappa]N²)hydroborato]thallium(I) monohydrate, [Tl(C₃₉H₄₆BN₆)]·H₂O, (I), and [bis(3-mesityl-5-methyl-1H-pyrazol-1-yl-[kappa]N²)(5-mesityl-3-methyl-1H-pyrazol-1-yl-[kappa]N²)hydroborato]thallium(I), [Tl(C₃₉H₄₆BN₆)], (II), show a {Tl^IN₃} coordination, with average Tl^I-N bond lengths of 2.53 and 2.55 Å in (I) and (II), respectively. The overall Tl^I coordination geometry is distorted trigonal pyramidal, with the average N-Tl^I-N angle being approximately 73° for both. The dihedral angle between the planes of the pyrazolyl and benzene rings of the mesityl group is 82° in (I), while the corresponding angles in (II) are in the range 64-104°. The structural differences between the two ligands are expected to contribute to the different reactivities of the transition metal coordination complexes towards activation of small molecules such as dioxygen and ethylene.

Computing details

For both compounds, data collection: CrystalClear-SM Expert (Rigaku, 2013); cell refinement: CrystalClear-SM Expert (Rigaku, 2013); data reduction: CrystalClear-SM Expert (Rigaku, 2013); program(s) used to solve structure: Il Milione (Burla et al., 2007); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2015); molecular graphics: CrystalStructure (Rigaku, 2014); software used to prepare material for publication: CrystalStructure (Rigaku, 2014).

(20140719_l65tl_73) [Tris(3-mesityl-5-methyl-1H-pyrazol-1-yl-κN²)hydroborato]thallium(I) monohydrate

Crystal data

[Tl(C39H46BN6)]	Dx = 1.444 Mg m^−3
Mr = 832.03	Mo Kα radiation, λ = 0.71075 Å
Trigonal, R3:H	Cell parameters from 8683 reflections
a = 11.7826 (11) Å	θ = 3.0–27.5°
c = 47.7550 (4) Å	µ = 4.25 mm^−1
V = 5741.6 (8) Å^3	T = 182 K
Z = 6	Block, colourless
F(000) = 2508	0.21 × 0.19 × 0.16 mm

Data collection

Rigaku XtaLAB P200 diffractometer	2759 reflections with F^2 > 2.0σ(F^2)
Detector resolution: 5.814 pixels mm^-1	Rint = 0.020
ω scans	θmax = 27.5°, θmin = 3.5°
Absorption correction: numerical (NUMABS; Rigaku, 1999)	h = −15→15
Tmin = 0.428, Tmax = 0.507	k = −14→14
20998 measured reflections	l = −61→61
2922 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.021	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.060	H-atom parameters constrained
S = 1.17	w = 1/[σ^2(Fo^2) + (0.0396P)^2 + 2.9797P] where P = (Fo^2 + 2Fc^2)/3
2922 reflections	(Δ/σ)max = 0.001
146 parameters	Δρmax = 0.99 e Å^−3
0 restraints	Δρmin = −0.69 e Å^−3
Primary atom site location: structure-invariant direct methods

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 was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

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

	x	y	z	Uiso*/Ueq
Tl1	0.666667	0.333333	0.09482 (2)	0.03570 (7)
N1	0.50567 (19)	0.20237 (19)	0.05638 (4)	0.0360 (4)
N2	0.53507 (18)	0.21796 (19)	0.02817 (4)	0.0321 (4)
C1	0.3303 (2)	0.0537 (2)	0.08736 (5)	0.0397 (5)
C2	0.3406 (3)	−0.0450 (3)	0.10139 (6)	0.0468 (6)
C3	0.2913 (3)	−0.0785 (3)	0.12860 (6)	0.0546 (7)
C4	0.2334 (3)	−0.0174 (3)	0.14203 (6)	0.0560 (7)
C5	0.2203 (4)	0.0767 (3)	0.12758 (7)	0.0636 (8)
C6	0.2667 (3)	0.1130 (3)	0.10028 (7)	0.0553 (7)
C7	0.4022 (4)	−0.1174 (4)	0.08737 (9)	0.0714 (9)
C8	0.1850 (4)	−0.0524 (5)	0.17226 (8)	0.0778 (11)
C9	0.2482 (6)	0.2153 (4)	0.08513 (10)	0.0971 (17)
C10	0.3879 (2)	0.0964 (2)	0.05895 (5)	0.0364 (5)
C11	0.3392 (3)	0.0430 (3)	0.03254 (6)	0.0444 (5)
C12	0.4342 (2)	0.1211 (2)	0.01368 (5)	0.0358 (5)
C13	0.4367 (3)	0.1051 (3)	−0.01756 (6)	0.0484 (6)
B1	0.666667	0.333333	0.01764 (8)	0.0323 (8)
H1	0.66666	0.33333	−0.0033	0.0387*
H3	0.1785	0.11815	0.13649	0.0764*
H5	0.29797	−0.14578	0.13811	0.0655*
H7A	0.34299	−0.17589	0.07287	0.0857*
H7B	0.4174	−0.16904	0.1014	0.0857*
H7C	0.48581	−0.05381	0.07883	0.0857*
H8A	0.24143	−0.07722	0.18249	0.0934*
H8B	0.09476	−0.12587	0.1723	0.0934*
H8C	0.18796	0.02365	0.18134	0.0934*
H9A	0.17933	0.17265	0.07097	0.1165*
H9B	0.33047	0.2782	0.076	0.1165*
H9C	0.22285	0.26141	0.0986	0.1165*
H11	0.25693	−0.03214	0.02848	0.0532*
H13A	0.50585	0.08543	−0.02239	0.0581*
H13B	0.45406	0.18647	−0.02683	0.0581*
H13C	0.35177	0.03312	−0.02378	0.0581*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tl1	0.04501 (8)	0.04501 (8)	0.01706 (8)	0.02250 (4)	0.0000	0.0000
N1	0.0374 (9)	0.0404 (10)	0.0205 (8)	0.0121 (8)	0.0030 (7)	−0.0013 (7)
N2	0.0368 (9)	0.0382 (9)	0.0194 (8)	0.0173 (8)	−0.0015 (7)	−0.0038 (7)
C1	0.0342 (11)	0.0351 (11)	0.0368 (12)	0.0075 (9)	0.0052 (9)	0.0007 (9)
C2	0.0381 (12)	0.0506 (14)	0.0440 (14)	0.0164 (11)	0.0012 (10)	0.0051 (11)
C3	0.0460 (14)	0.0566 (16)	0.0465 (15)	0.0147 (12)	0.0011 (12)	0.0125 (13)
C4	0.0486 (14)	0.0563 (16)	0.0399 (14)	0.0089 (13)	0.0109 (12)	0.0069 (12)
C5	0.073 (2)	0.0558 (17)	0.0542 (18)	0.0267 (15)	0.0300 (16)	0.0072 (14)
C6	0.0663 (18)	0.0444 (14)	0.0500 (16)	0.0239 (13)	0.0242 (14)	0.0097 (12)
C7	0.085 (2)	0.087 (2)	0.065 (2)	0.060 (2)	0.0115 (19)	0.0156 (19)
C8	0.077 (2)	0.088 (3)	0.0459 (18)	0.024 (2)	0.0194 (17)	0.0164 (18)
C9	0.159 (5)	0.082 (3)	0.086 (3)	0.087 (3)	0.069 (3)	0.040 (2)
C10	0.0362 (11)	0.0347 (11)	0.0335 (11)	0.0142 (9)	0.0023 (9)	−0.0029 (9)
C11	0.0405 (12)	0.0386 (12)	0.0431 (13)	0.0116 (10)	−0.0058 (10)	−0.0096 (10)
C12	0.0440 (12)	0.0376 (11)	0.0292 (11)	0.0229 (10)	−0.0079 (9)	−0.0101 (9)
C13	0.0631 (17)	0.0539 (15)	0.0289 (12)	0.0298 (13)	−0.0118 (11)	−0.0131 (11)
B1	0.0402 (13)	0.0402 (13)	0.0165 (16)	0.0201 (6)	0.0000	0.0000

Geometric parameters (Å, º)

Tl1—N1	2.5342 (19)	C11—C12	1.372 (3)
Tl1—N1^i	2.5342 (19)	C12—C13	1.506 (4)
Tl1—N1^ii	2.5342 (19)	C3—H5	0.950
N1—N2	1.380 (3)	C5—H3	0.950
N1—C10	1.329 (2)	C7—H7A	0.980
N2—C12	1.356 (3)	C7—H7B	0.980
N2—B1	1.548 (2)	C7—H7C	0.980
C1—C2	1.399 (5)	C8—H8A	0.980
C1—C6	1.398 (5)	C8—H8B	0.980
C1—C10	1.487 (3)	C8—H8C	0.980
C2—C3	1.397 (4)	C9—H9A	0.980
C2—C7	1.524 (7)	C9—H9B	0.980
C3—C4	1.373 (6)	C9—H9C	0.980
C4—C5	1.379 (6)	C11—H11	0.950
C4—C8	1.531 (5)	C13—H13A	0.980
C5—C6	1.395 (5)	C13—H13B	0.980
C6—C9	1.512 (7)	C13—H13C	0.980
C10—C11	1.398 (4)	B1—H1	1.000
Tl1···N2^i	3.504 (2)	C7···H7B^x	3.2536
Tl1···N2^ii	3.504 (2)	C7···H13A^vi	3.2461
Tl1···C10^i	3.514 (2)	C8···H3^vii	3.0314
Tl1···C10^ii	3.514 (2)	C8···H3^iii	3.5795
N1···N2^i	3.138 (3)	C8···H5^xi	3.5484
N1···N2^ii	3.047 (3)	C9···H13C^xii	3.2439
N1···C2	3.351 (3)	C10···H13A^vi	3.4486
N1···C6	3.235 (4)	C11···H13A^vi	2.9364
N1···C9	3.402 (7)	C11···H13B^xiii	3.1811
N2···C1	3.590 (3)	C12···H11^xii	3.5040
C1···C4	2.804 (4)	C12···H13A^vi	2.8827
C2···C5	2.768 (6)	C13···H7A^vi	3.4995
C2···C11	3.450 (4)	C13···H7C^vi	3.2114
C3···C6	2.767 (5)	C13···H9B^xiii	3.3544
C6···C11	3.547 (5)	C13···H11^xii	3.0996
C7···C10	2.940 (6)	C13···H13A^vi	3.2649
C7···C11	3.519 (6)	H3···C4^viii	3.0141
C9···C10	2.922 (8)	H3···C5^viii	3.1963
C13···B1	3.180 (3)	H3···C8^viii	3.0314
N1···H1	3.3429	H3···C8^iii	3.5795
N1···H7C	3.0998	H3···H3^viii	3.2094
N1···H9B	2.7896	H3···H3^vii	3.2094
N1···H11	3.1467	H3···H8A^iii	3.2826
N2···H11	3.1252	H3···H8B^viii	2.3486
N2···H13A	2.8016	H3···H8C^viii	3.4427
N2···H13B	2.7556	H3···H8C^iii	3.1891
N2···H13C	3.2953	H5···C8^iv	3.5484
C1···H3	3.2616	H5···H7B^x	3.2470
C1···H5	3.2634	H5···H8A^iv	3.0407
C1···H7A	2.8680	H5···H8A^xi	3.5571
C1···H7B	3.3295	H5···H8B^iv	3.1538
C1···H7C	2.7295	H5···H9C^vii	3.3093
C1···H9A	2.8694	H7A···C7^x	3.2987
C1···H9B	2.6989	H7A···C13^vi	3.4995
C1···H9C	3.3132	H7A···H7A^x	3.1192
C1···H11	2.9670	H7A···H7A^ix	3.1192
C3···H3	3.2184	H7A···H7B^x	2.8565
C3···H7A	3.0772	H7A···H7C^x	3.3920
C3···H7B	2.5725	H7A···H9C^vii	3.5634
C3···H7C	3.2125	H7A···H13A^vi	2.8673
C3···H8A	2.6414	H7A···H13B^vi	3.2963
C3···H8B	2.9556	H7A···H13B^xiii	2.7221
C3···H8C	3.2773	H7B···C7^ix	3.2536
C5···H5	3.2188	H7B···H5^ix	3.2470
C5···H8A	3.2678	H7B···H7A^ix	2.8565
C5···H8B	2.9860	H7B···H7B^x	2.9040
C5···H8C	2.6247	H7B···H7B^ix	2.9040
C5···H9A	3.0603	H7B···H8A^iv	3.1595
C5···H9B	3.2104	H7C···C13^vi	3.2114
C5···H9C	2.5665	H7C···H7A^ix	3.3920
C7···H5	2.6609	H7C···H13A^vi	2.7294
C7···H9B^i	3.3082	H7C···H13B^vi	3.1967
C8···H3	2.6674	H7C···H13C^vi	3.1885
C8···H5	2.6658	H8A···C2^xi	3.5509
C9···H3	2.6572	H8A···C3^xi	3.2893
C9···H7C^ii	3.1525	H8A···H3^iii	3.2826
C10···H7A	3.0531	H8A···H5^iv	3.5571
C10···H7C	2.7222	H8A···H5^xi	3.0407
C10···H9A	3.0626	H8A···H7B^xi	3.1595
C10···H9B	2.6748	H8A···H8B^iv	3.2567
C11···H7A	3.2372	H8A···H9C^iii	3.2876
C11···H7C	3.3383	H8B···C2^xi	3.5705
C11···H9A	3.4822	H8B···C3^xi	3.0816
C11···H9B	3.5046	H8B···C4^xi	3.2767
C11···H13A	3.1633	H8B···C5^vii	3.2499
C11···H13B	3.2311	H8B···H3^vii	2.3486
C11···H13C	2.6994	H8B···H5^xi	3.1538
C12···H1	2.7503	H8B···H8A^xi	3.2567
C13···H1	2.7839	H8B···H8C^vii	2.7940
C13···H11	2.9173	H8C···Tl1^iii	3.4380
B1···H13A	3.2003	H8C···C4^iii	3.5065
B1···H13A^i	3.2003	H8C···C5^iii	3.1314
B1···H13A^ii	3.2003	H8C···C6^iii	3.4527
B1···H13B	3.0732	H8C···H3^vii	3.4427
B1···H13B^i	3.0732	H8C···H3^iii	3.1891
B1···H13B^ii	3.0732	H8C···H8B^viii	2.7940
H1···H13A	2.7237	H9A···H9A^viii	3.5936
H1···H13A^i	2.7238	H9A···H9A^vii	3.5936
H1···H13A^ii	2.7237	H9A···H11^viii	3.3743
H1···H13B	2.4894	H9A···H13C^xii	2.9602
H1···H13B^i	2.4895	H9B···C13^xii	3.3544
H1···H13B^ii	2.4895	H9B···H13A^xii	3.4684
H3···H8A	3.5187	H9B···H13B^xii	3.4484
H3···H8B	3.0541	H9B···H13C^xii	2.6665
H3···H8C	2.4421	H9C···C1^viii	3.3946
H3···H9A	3.1932	H9C···C2^viii	3.1006
H3···H9B	3.4250	H9C···C3^viii	2.9574
H3···H9C	2.3483	H9C···C4^viii	3.1423
H5···H7A	3.2097	H9C···C5^viii	3.3766
H5···H7B	2.3483	H9C···C6^viii	3.5003
H5···H7C	3.4188	H9C···H5^viii	3.3093
H5···H8A	2.4751	H9C···H7A^viii	3.5634
H5···H8B	3.0026	H9C···H8A^iii	3.2876
H5···H8C	3.5377	H11···C12^xiii	3.5040
H7A···H11	3.1793	H11···C13^xiii	3.0996
H7B···H9B^i	3.4325	H11···H9A^vii	3.3743
H7B···H9C^i	3.2993	H11···H13A^vi	3.1696
H7C···H9B^i	2.4159	H11···H13B^xiii	2.4675
H7C···H9C^i	3.0429	H11···H13C^xiii	3.0820
H11···H13A	3.5156	H13A···N2^vi	3.3710
H11···H13C	2.6850	H13A···C7^vi	3.2461
H13A···H13B^i	3.1644	H13A···C10^vi	3.4486
Tl1···H8C^iii	3.4380	H13A···C11^vi	2.9364
Tl1···H8C^iv	3.4380	H13A···C12^vi	2.8827
Tl1···H8C^v	3.4380	H13A···C13^vi	3.2649
N2···H13A^vi	3.3710	H13A···H7A^vi	2.8673
C1···H9C^vii	3.3946	H13A···H7C^vi	2.7294
C2···H8A^iv	3.5509	H13A···H9B^xiii	3.4684
C2···H8B^iv	3.5705	H13A···H11^vi	3.1696
C2···H9C^vii	3.1006	H13A···H13A^vi	2.8926
C3···H8A^iv	3.2893	H13A···H13C^vi	3.4598
C3···H8B^iv	3.0816	H13B···C11^xii	3.1811
C3···H9C^vii	2.9574	H13B···H7A^vi	3.2963
C4···H3^vii	3.0141	H13B···H7A^xii	2.7221
C4···H8B^iv	3.2767	H13B···H7C^vi	3.1967
C4···H8C^iii	3.5065	H13B···H9B^xiii	3.4484
C4···H9C^vii	3.1423	H13B···H11^xii	2.4675
C5···H3^vii	3.1963	H13C···C9^xiii	3.2439
C5···H8B^viii	3.2499	H13C···H7C^vi	3.1885
C5···H8C^iii	3.1314	H13C···H9A^xiii	2.9602
C5···H9C^vii	3.3766	H13C···H9B^xiii	2.6665
C6···H8C^iii	3.4527	H13C···H11^xii	3.0820
C6···H9C^vii	3.5003	H13C···H13A^vi	3.4598
C7···H7A^ix	3.2987
N1—Tl1—N1^i	73.32 (7)	C2—C3—H5	118.951
N1—Tl1—N1^ii	73.32 (7)	C4—C3—H5	118.948
N1^i—Tl1—N1^ii	73.32 (7)	C4—C5—H3	118.992
Tl1—N1—N2	124.36 (12)	C6—C5—H3	119.035
Tl1—N1—C10	128.11 (15)	C2—C7—H7A	109.465
N2—N1—C10	106.85 (17)	C2—C7—H7B	109.470
N1—N2—C12	109.28 (16)	C2—C7—H7C	109.468
N1—N2—B1	120.56 (19)	H7A—C7—H7B	109.470
C12—N2—B1	130.2 (2)	H7A—C7—H7C	109.491
C2—C1—C6	119.7 (3)	H7B—C7—H7C	109.463
C2—C1—C10	120.3 (3)	C4—C8—H8A	109.467
C6—C1—C10	120.1 (3)	C4—C8—H8B	109.464
C1—C2—C3	118.9 (3)	C4—C8—H8C	109.478
C1—C2—C7	121.2 (3)	H8A—C8—H8B	109.473
C3—C2—C7	119.8 (3)	H8A—C8—H8C	109.468
C2—C3—C4	122.1 (3)	H8B—C8—H8C	109.477
C3—C4—C5	118.2 (3)	C6—C9—H9A	109.484
C3—C4—C8	121.0 (4)	C6—C9—H9B	109.478
C5—C4—C8	120.8 (4)	C6—C9—H9C	109.466
C4—C5—C6	122.0 (4)	H9A—C9—H9B	109.458
C1—C6—C5	119.0 (4)	H9A—C9—H9C	109.471
C1—C6—C9	120.9 (3)	H9B—C9—H9C	109.469
C5—C6—C9	120.0 (4)	C10—C11—H11	126.977
N1—C10—C1	119.16 (19)	C12—C11—H11	126.963
N1—C10—C11	109.9 (2)	C12—C13—H13A	109.454
C1—C10—C11	130.94 (18)	C12—C13—H13B	109.463
C10—C11—C12	106.06 (19)	C12—C13—H13C	109.464
N2—C12—C11	107.9 (2)	H13A—C13—H13B	109.486
N2—C12—C13	123.2 (2)	H13A—C13—H13C	109.486
C11—C12—C13	128.8 (2)	H13B—C13—H13C	109.475
N2—B1—N2^i	109.99 (19)	N2—B1—H1	108.949
N2—B1—N2^ii	109.98 (19)	N2^i—B1—H1	108.956
N2^i—B1—N2^ii	109.99 (19)	N2^ii—B1—H1	108.952
N1—Tl1—N1^i—N2^i	43.20 (17)	B1—N2—C12—C11	−179.5 (2)
N1—Tl1—N1^i—C10^i	−147.6 (2)	B1—N2—C12—C13	3.1 (5)
N1^i—Tl1—N1—N2	−33.91 (17)	C2—C1—C6—C5	3.2 (3)
N1^i—Tl1—N1—C10	135.3 (2)	C2—C1—C6—C9	−177.01 (19)
N1—Tl1—N1^ii—N2^ii	−33.91 (17)	C6—C1—C2—C3	−2.6 (3)
N1—Tl1—N1^ii—C10^ii	135.3 (2)	C6—C1—C2—C7	176.4 (2)
N1^ii—Tl1—N1—N2	43.20 (17)	C2—C1—C10—N1	−97.3 (3)
N1^ii—Tl1—N1—C10	−147.6 (2)	C2—C1—C10—C11	82.4 (4)
N1^i—Tl1—N1^ii—N2^ii	43.20 (17)	C10—C1—C2—C3	176.86 (17)
N1^i—Tl1—N1^ii—C10^ii	−147.6 (2)	C10—C1—C2—C7	−4.1 (3)
N1^ii—Tl1—N1^i—N2^i	−33.91 (17)	C6—C1—C10—N1	82.1 (3)
N1^ii—Tl1—N1^i—C10^i	135.3 (2)	C6—C1—C10—C11	−98.2 (3)
Tl1—N1—N2—C12	171.33 (14)	C10—C1—C6—C5	−176.24 (18)
Tl1—N1—N2—B1	−8.9 (3)	C10—C1—C6—C9	3.6 (3)
Tl1—N1—C10—C1	8.5 (4)	C1—C2—C3—C4	−0.2 (3)
Tl1—N1—C10—C11	−171.24 (15)	C7—C2—C3—C4	−179.2 (2)
N2—N1—C10—C1	179.2 (2)	C2—C3—C4—C5	2.2 (4)
N2—N1—C10—C11	−0.5 (3)	C2—C3—C4—C8	−177.6 (2)
C10—N1—N2—C12	0.2 (3)	C3—C4—C5—C6	−1.6 (4)
C10—N1—N2—B1	180.0 (2)	C8—C4—C5—C6	178.3 (2)
N1—N2—C12—C11	0.3 (3)	C4—C5—C6—C1	−1.1 (4)
N1—N2—C12—C13	−177.1 (2)	C4—C5—C6—C9	179.1 (2)
N1—N2—B1—N2^i	66.0 (3)	N1—C10—C11—C12	0.7 (4)
N1—N2—B1—N2^ii	−55.3 (3)	C1—C10—C11—C12	−179.0 (3)
C12—N2—B1—N2^i	−114.3 (3)	C10—C11—C12—N2	−0.6 (4)
C12—N2—B1—N2^ii	124.4 (3)	C10—C11—C12—C13	176.6 (3)

Symmetry codes: (i) −y+1, x−y, z; (ii) −x+y+1, −x+1, z; (iii) −x+2/3, −y+1/3, −z+1/3; (iv) y+2/3, −x+y+1/3, −z+1/3; (v) x−y+2/3, x+1/3, −z+1/3; (vi) −x+1, −y, −z; (vii) −x+y, −x, z; (viii) −y, x−y, z; (ix) −x+y+1, −x, z; (x) −y, x−y−1, z; (xi) x−y−1/3, x−2/3, −z+1/3; (xii) x−y, x, −z; (xiii) y, −x+y, −z.

(20150127_l65stl_51) [Bis(3-mesityl-5-methyl-1H-pyrazol-1-yl-κN²)(5-mesityl-3-methyl-1H-pyrazol-1-yl-κN²)hydroborato]thallium(I)

Crystal data

[Tl(C39H46BN6)]	Z = 2
Mr = 814.01	F(000) = 816.00
Triclinic, P1	Dx = 1.479 Mg m^−3
a = 11.5262 (13) Å	Mo Kα radiation, λ = 0.71075 Å
b = 11.8485 (15) Å	Cell parameters from 7445 reflections
c = 14.523 (2) Å	θ = 3.0–27.5°
α = 108.735 (4)°	µ = 4.45 mm^−1
β = 100.095 (3)°	T = 178 K
γ = 94.933 (9)°	Block, colourless
V = 1827.5 (4) Å^3	0.15 × 0.12 × 0.05 mm

Data collection

Rigaku XtaLAB P200 diffractometer	7951 reflections with F^2 > 2.0σ(F^2)
Detector resolution: 5.814 pixels mm^-1	Rint = 0.037
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: numerical (NUMABS; Rigaku, 1999)	h = −14→14
Tmin = 0.666, Tmax = 0.801	k = −15→15
60831 measured reflections	l = −18→18
8362 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.015	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.038	H-atom parameters constrained
S = 1.12	w = 1/[σ^2(Fo^2) + (0.0238P)^2 + 0.2336P] where P = (Fo^2 + 2Fc^2)/3
8362 reflections	(Δ/σ)max = 0.006
436 parameters	Δρmax = 0.31 e Å^−3
0 restraints	Δρmin = −0.90 e Å^−3
Primary atom site location: structure-invariant direct methods

Special details

Refinement. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

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

	x	y	z	Uiso*/Ueq
Tl1	0.44371 (2)	0.93688 (2)	0.86593 (2)	0.02442 (3)
N1	0.40415 (12)	0.85258 (11)	0.68070 (10)	0.0229 (2)
N2	0.34606 (11)	0.74042 (11)	0.62334 (9)	0.0208 (2)
N3	0.22260 (11)	0.84883 (12)	0.80193 (10)	0.0234 (2)
N4	0.17855 (11)	0.75103 (12)	0.71742 (10)	0.0221 (2)
N6	0.33767 (11)	0.62869 (11)	0.74862 (9)	0.0214 (2)
N5	0.42807 (12)	0.70509 (12)	0.82292 (10)	0.0241 (3)
C1	0.51816 (14)	1.02572 (13)	0.66778 (11)	0.0224 (3)
C2	0.45621 (15)	1.12030 (14)	0.70932 (12)	0.0271 (3)
C3	0.52019 (18)	1.23562 (15)	0.76029 (13)	0.0329 (4)
C4	0.64314 (18)	1.25981 (15)	0.77212 (13)	0.0330 (4)
C5	0.70196 (16)	1.16648 (15)	0.72785 (13)	0.0299 (3)
C6	0.64164 (14)	1.04969 (14)	0.67494 (12)	0.0249 (3)
C7	0.32274 (17)	1.10045 (18)	0.69996 (17)	0.0391 (4)
C8	0.7112 (2)	1.38388 (18)	0.83432 (17)	0.0517 (5)
C9	0.70989 (16)	0.95199 (16)	0.62730 (14)	0.0338 (4)
C10	0.45279 (13)	0.90030 (14)	0.62197 (11)	0.0216 (3)
C11	0.42666 (14)	0.81784 (14)	0.52461 (12)	0.0249 (3)
C12	0.35860 (14)	0.71781 (14)	0.52815 (11)	0.0232 (3)
C13	0.30481 (18)	0.60299 (17)	0.44451 (13)	0.0367 (4)
C14	0.15125 (14)	0.99775 (15)	0.92919 (13)	0.0269 (3)
C15	0.20802 (15)	0.98207 (15)	1.01715 (13)	0.0283 (3)
C16	0.23829 (16)	1.08138 (16)	1.10541 (14)	0.0332 (4)
C17	0.21166 (17)	1.19468 (16)	1.10897 (15)	0.0362 (4)
C18	0.14949 (17)	1.20673 (17)	1.02283 (16)	0.0390 (4)
C19	0.11863 (16)	1.11092 (17)	0.93269 (15)	0.0337 (4)
C20	0.23364 (19)	0.86002 (17)	1.01996 (14)	0.0363 (4)
C21	0.2531 (2)	1.30266 (19)	1.20422 (18)	0.0495 (5)
C22	0.0519 (2)	1.1297 (2)	0.84056 (18)	0.0503 (5)
C23	0.12938 (14)	0.89480 (15)	0.83384 (12)	0.0257 (3)
C24	0.02309 (15)	0.82697 (17)	0.76900 (14)	0.0314 (3)
C25	0.05738 (14)	0.73564 (15)	0.69716 (12)	0.0267 (3)
C26	−0.01756 (16)	0.63087 (17)	0.61370 (14)	0.0359 (4)
C27	0.21015 (15)	0.42956 (14)	0.70710 (13)	0.0270 (3)
C28	0.10173 (17)	0.41902 (16)	0.73752 (15)	0.0341 (4)
C29	0.01052 (17)	0.32614 (17)	0.67728 (16)	0.0391 (4)
C30	0.02355 (17)	0.24358 (16)	0.58879 (16)	0.0381 (4)
C31	0.13180 (17)	0.25466 (16)	0.56061 (15)	0.0354 (4)
C32	0.22575 (15)	0.34659 (14)	0.61787 (13)	0.0293 (3)
C33	0.0815 (2)	0.5086 (2)	0.83190 (17)	0.0488 (5)
C34	−0.0785 (2)	0.1461 (2)	0.5228 (2)	0.0534 (6)
C35	0.34086 (17)	0.35648 (17)	0.58332 (15)	0.0374 (4)
C36	0.30832 (14)	0.52791 (14)	0.77050 (12)	0.0243 (3)
C37	0.38234 (15)	0.53885 (15)	0.85990 (13)	0.0293 (3)
C38	0.45525 (14)	0.65047 (15)	0.89005 (12)	0.0253 (3)
C39	0.54929 (17)	0.70990 (18)	0.98312 (14)	0.0355 (4)
B1	0.26482 (15)	0.66948 (15)	0.66755 (13)	0.0208 (3)
H1	0.21718	0.5969	0.61278	0.0250*
H3	0.47846	1.29968	0.7878	0.0395*
H5	0.78562	1.18235	0.73364	0.0358*
H7A	0.30376	1.05901	0.74523	0.0469*
H7B	0.28398	1.051	0.63132	0.0469*
H7C	0.29395	1.17846	0.71728	0.0469*
H8A	0.77826	1.40147	0.8054	0.0620*
H8B	0.7413	1.3862	0.90243	0.0620*
H8C	0.65794	1.44429	0.8354	0.0620*
H9A	0.68067	0.87695	0.63636	0.0406*
H9B	0.7949	0.97617	0.65853	0.0406*
H9C	0.69848	0.93932	0.55602	0.0406*
H11	0.45054	0.82827	0.46812	0.0298*
H13A	0.33189	0.53453	0.46144	0.0440*
H13B	0.32965	0.60469	0.38374	0.0440*
H13C	0.21769	0.59455	0.4336	0.0440*
H16	0.27817	1.07115	1.16458	0.0398*
H18	0.12715	1.2828	1.02525	0.0468*
H20A	0.2889	0.83065	0.97665	0.0435*
H20B	0.15906	0.80307	0.9967	0.0435*
H20C	0.26956	0.86725	1.08835	0.0435*
H21A	0.3297	1.34474	1.20343	0.0594*
H21B	0.26239	1.27522	1.26161	0.0594*
H21C	0.19384	1.35771	1.20912	0.0594*
H22A	0.08755	1.09151	0.78399	0.0603*
H22B	0.05677	1.21627	0.85197	0.0603*
H22C	−0.03189	1.09346	0.82608	0.0603*
H24	−0.05596	0.84099	0.7736	0.0377*
H26A	−0.0036	0.55584	0.62566	0.0431*
H26B	0.00377	0.62888	0.55083	0.0431*
H26C	−0.10195	0.63925	0.60992	0.0431*
H29	−0.06298	0.31926	0.6976	0.0469*
H31	0.1423	0.19793	0.5005	0.0425*
H33A	0.09895	0.59059	0.83086	0.0586*
H33B	0.13417	0.50073	0.88955	0.0586*
H33C	−0.00175	0.49277	0.83654	0.0586*
H34A	−0.07439	0.07367	0.54128	0.0641*
H34B	−0.07265	0.12675	0.45309	0.0641*
H34C	−0.1545	0.17474	0.53144	0.0641*
H35A	0.32632	0.31492	0.51121	0.0449*
H35B	0.39912	0.31927	0.6171	0.0449*
H35C	0.372	0.44169	0.59918	0.0449*
H37	0.3834	0.48227	0.89376	0.0352*
H39A	0.58911	0.7852	0.98094	0.0426*
H39B	0.60796	0.65587	0.98831	0.0426*
H39C	0.51236	0.72754	1.04104	0.0426*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tl1	0.02931 (4)	0.02252 (4)	0.01744 (4)	−0.00006 (2)	0.00217 (2)	0.00401 (2)
N1	0.0300 (6)	0.0192 (6)	0.0188 (6)	−0.0012 (5)	0.0067 (5)	0.0062 (5)
N2	0.0260 (6)	0.0183 (6)	0.0164 (6)	−0.0007 (5)	0.0042 (5)	0.0048 (5)
N3	0.0246 (6)	0.0239 (6)	0.0205 (6)	0.0036 (5)	0.0054 (5)	0.0054 (5)
N4	0.0231 (6)	0.0225 (6)	0.0197 (6)	0.0004 (5)	0.0039 (5)	0.0072 (5)
N6	0.0253 (6)	0.0189 (6)	0.0205 (6)	0.0012 (5)	0.0062 (5)	0.0073 (5)
N5	0.0265 (6)	0.0237 (6)	0.0218 (6)	0.0024 (5)	0.0037 (5)	0.0086 (5)
C1	0.0303 (7)	0.0208 (7)	0.0186 (7)	0.0015 (6)	0.0063 (6)	0.0100 (6)
C2	0.0362 (8)	0.0241 (8)	0.0262 (8)	0.0058 (6)	0.0098 (7)	0.0137 (7)
C3	0.0535 (11)	0.0208 (8)	0.0291 (9)	0.0091 (7)	0.0146 (8)	0.0112 (7)
C4	0.0517 (10)	0.0216 (8)	0.0239 (8)	−0.0042 (7)	0.0070 (7)	0.0083 (7)
C5	0.0351 (8)	0.0281 (8)	0.0250 (8)	−0.0055 (7)	0.0056 (7)	0.0104 (7)
C6	0.0310 (8)	0.0251 (8)	0.0209 (7)	0.0008 (6)	0.0081 (6)	0.0103 (6)
C7	0.0387 (10)	0.0348 (10)	0.0531 (12)	0.0154 (8)	0.0155 (9)	0.0221 (9)
C8	0.0746 (15)	0.0260 (9)	0.0432 (12)	−0.0104 (10)	0.0100 (11)	0.0027 (9)
C9	0.0318 (8)	0.0318 (9)	0.0364 (10)	0.0030 (7)	0.0121 (7)	0.0075 (8)
C10	0.0252 (7)	0.0219 (7)	0.0201 (7)	0.0036 (6)	0.0065 (6)	0.0098 (6)
C11	0.0305 (8)	0.0270 (8)	0.0181 (7)	0.0014 (6)	0.0066 (6)	0.0093 (6)
C12	0.0269 (7)	0.0244 (7)	0.0177 (7)	0.0024 (6)	0.0059 (6)	0.0064 (6)
C13	0.0504 (11)	0.0321 (9)	0.0195 (8)	−0.0072 (8)	0.0079 (7)	0.0012 (7)
C14	0.0268 (7)	0.0269 (8)	0.0293 (9)	0.0063 (6)	0.0132 (6)	0.0086 (7)
C15	0.0336 (8)	0.0265 (8)	0.0264 (8)	0.0049 (6)	0.0150 (7)	0.0067 (7)
C16	0.0385 (9)	0.0328 (9)	0.0280 (9)	0.0025 (7)	0.0146 (7)	0.0068 (7)
C17	0.0390 (9)	0.0282 (9)	0.0391 (10)	0.0015 (7)	0.0214 (8)	0.0024 (8)
C18	0.0411 (10)	0.0275 (9)	0.0536 (12)	0.0113 (7)	0.0238 (9)	0.0123 (9)
C19	0.0326 (8)	0.0328 (9)	0.0417 (10)	0.0112 (7)	0.0160 (8)	0.0150 (8)
C20	0.0553 (11)	0.0313 (9)	0.0265 (9)	0.0099 (8)	0.0133 (8)	0.0124 (7)
C21	0.0591 (13)	0.0317 (10)	0.0494 (13)	−0.0049 (9)	0.0259 (11)	−0.0017 (9)
C22	0.0549 (13)	0.0472 (12)	0.0560 (14)	0.0244 (10)	0.0110 (10)	0.0237 (11)
C23	0.0263 (7)	0.0288 (8)	0.0261 (8)	0.0066 (6)	0.0102 (6)	0.0118 (7)
C24	0.0228 (7)	0.0383 (9)	0.0342 (9)	0.0048 (7)	0.0089 (7)	0.0125 (8)
C25	0.0234 (7)	0.0311 (8)	0.0259 (8)	−0.0002 (6)	0.0034 (6)	0.0121 (7)
C26	0.0275 (8)	0.0391 (10)	0.0339 (10)	−0.0037 (7)	−0.0006 (7)	0.0089 (8)
C27	0.0334 (8)	0.0196 (7)	0.0315 (9)	0.0033 (6)	0.0073 (7)	0.0134 (7)
C28	0.0387 (9)	0.0295 (9)	0.0404 (10)	0.0027 (7)	0.0141 (8)	0.0182 (8)
C29	0.0370 (9)	0.0342 (9)	0.0515 (12)	−0.0015 (7)	0.0114 (8)	0.0230 (9)
C30	0.0378 (9)	0.0247 (8)	0.0511 (12)	−0.0000 (7)	−0.0001 (8)	0.0182 (8)
C31	0.0408 (9)	0.0224 (8)	0.0386 (10)	0.0073 (7)	0.0015 (8)	0.0077 (7)
C32	0.0337 (8)	0.0202 (7)	0.0350 (9)	0.0075 (6)	0.0059 (7)	0.0107 (7)
C33	0.0498 (12)	0.0500 (12)	0.0470 (12)	−0.0018 (10)	0.0254 (10)	0.0118 (10)
C34	0.0440 (11)	0.0350 (11)	0.0696 (16)	−0.0076 (9)	−0.0023 (11)	0.0134 (11)
C35	0.0380 (9)	0.0329 (9)	0.0385 (10)	0.0107 (8)	0.0110 (8)	0.0055 (8)
C36	0.0308 (8)	0.0198 (7)	0.0262 (8)	0.0063 (6)	0.0107 (6)	0.0102 (6)
C37	0.0369 (9)	0.0266 (8)	0.0311 (9)	0.0091 (7)	0.0094 (7)	0.0166 (7)
C38	0.0288 (7)	0.0278 (8)	0.0235 (8)	0.0091 (6)	0.0082 (6)	0.0116 (7)
C39	0.0381 (9)	0.0409 (10)	0.0290 (9)	0.0069 (8)	0.0023 (7)	0.0165 (8)
B1	0.0246 (8)	0.0182 (7)	0.0189 (8)	−0.0004 (6)	0.0050 (6)	0.0061 (6)

Geometric parameters (Å, º)

Tl1—N1	2.4915 (14)	C32—C35	1.507 (3)
Tl1—N3	2.5567 (12)	C36—C37	1.384 (2)
Tl1—N5	2.5959 (15)	C37—C38	1.398 (2)
N1—N2	1.3596 (15)	C38—C39	1.497 (2)
N1—C10	1.336 (2)	C3—H3	0.950
N2—C12	1.357 (2)	C5—H5	0.950
N2—B1	1.555 (2)	C7—H7A	0.980
N3—N4	1.3688 (16)	C7—H7B	0.980
N3—C23	1.334 (2)	C7—H7C	0.980
N4—C25	1.359 (2)	C8—H8A	0.980
N4—B1	1.554 (2)	C8—H8B	0.980
N6—N5	1.3732 (15)	C8—H8C	0.980
N6—C36	1.361 (2)	C9—H9A	0.980
N6—B1	1.554 (2)	C9—H9B	0.980
N5—C38	1.342 (3)	C9—H9C	0.980
C1—C2	1.409 (2)	C11—H11	0.950
C1—C6	1.406 (2)	C13—H13A	0.980
C1—C10	1.488 (2)	C13—H13B	0.980
C2—C3	1.394 (2)	C13—H13C	0.980
C2—C7	1.511 (3)	C16—H16	0.950
C3—C4	1.390 (3)	C18—H18	0.950
C4—C5	1.386 (3)	C20—H20A	0.980
C4—C8	1.514 (2)	C20—H20B	0.980
C5—C6	1.397 (2)	C20—H20C	0.980
C6—C9	1.507 (2)	C21—H21A	0.980
C10—C11	1.399 (2)	C21—H21B	0.980
C11—C12	1.384 (2)	C21—H21C	0.980
C12—C13	1.497 (2)	C22—H22A	0.980
C14—C15	1.405 (3)	C22—H22B	0.980
C14—C19	1.411 (3)	C22—H22C	0.980
C14—C23	1.486 (2)	C24—H24	0.950
C15—C16	1.398 (2)	C26—H26A	0.980
C15—C20	1.512 (3)	C26—H26B	0.980
C16—C17	1.390 (3)	C26—H26C	0.980
C17—C18	1.385 (3)	C29—H29	0.950
C17—C21	1.518 (3)	C31—H31	0.950
C18—C19	1.393 (2)	C33—H33A	0.980
C19—C22	1.514 (3)	C33—H33B	0.980
C23—C24	1.405 (2)	C33—H33C	0.980
C24—C25	1.382 (2)	C34—H34A	0.980
C25—C26	1.496 (2)	C34—H34B	0.980
C27—C28	1.405 (3)	C34—H34C	0.980
C27—C32	1.404 (2)	C35—H35A	0.980
C27—C36	1.485 (2)	C35—H35B	0.980
C28—C29	1.393 (2)	C35—H35C	0.980
C28—C33	1.510 (3)	C37—H37	0.950
C29—C30	1.384 (3)	C39—H39A	0.980
C30—C31	1.388 (3)	C39—H39B	0.980
C30—C34	1.515 (3)	C39—H39C	0.980
C31—C32	1.396 (2)	B1—H1	1.000
Tl1···C1	3.5752 (19)	C26···H31^iii	3.2801
N1···N4	2.976 (2)	C26···H34B^iii	3.4495
N1···N5	3.193 (2)	C27···H7C^xi	3.2455
N1···C2	3.055 (2)	C28···H22B^xi	3.3845
N1···C6	3.473 (2)	C29···H5^xii	3.3425
N1···C7	3.102 (3)	C29···H8A^xii	3.5378
N2···N3	3.142 (2)	C29···H13C^iii	3.2105
N2···N6	3.059 (2)	C29···H22B^xi	3.1909
N2···C1	3.574 (2)	C29···H26B^iii	3.4992
N3···N5	2.9698 (19)	C30···H13C^iii	3.5379
N3···C15	3.058 (2)	C30···H26B^iii	2.8846
N3···C19	3.512 (2)	C31···H7B^xi	3.4121
N3···C20	3.106 (3)	C31···H7C^xi	3.0991
N4···N6	3.1899 (19)	C31···H9C^ix	3.3782
N4···C14	3.581 (2)	C31···H26B^iii	2.8079
N4···C36	3.377 (2)	C31···H26C^iii	3.0996
N6···C28	3.467 (2)	C32···H7C^xi	2.8965
N6···C32	3.2809 (18)	C32···H26B^iii	3.3769
N6···C35	3.353 (2)	C32···H26C^iii	3.4280
C1···C4	2.813 (2)	C33···H8A^xii	3.5254
C2···C5	2.787 (3)	C33···H22B^xi	3.5601
C3···C6	2.781 (3)	C34···H7B^iii	3.1472
C6···C11	3.3960 (19)	C34···H9C^xii	3.5987
C7···C10	2.939 (3)	C34···H13C^iii	3.5176
C9···C10	2.956 (2)	C34···H26B^iii	3.2797
C9···C11	3.359 (2)	C34···H34A^xiii	3.2494
C13···B1	3.205 (3)	C35···H3^xi	3.4064
C14···C17	2.814 (2)	C35···H7C^xi	3.3668
C15···C18	2.781 (3)	C35···H9A^ix	3.4389
C16···C19	2.784 (3)	C35···H9C^ix	3.3813
C19···C24	3.390 (2)	C35···H11^ix	3.4081
C20···C23	2.930 (3)	C35···H26C^iii	3.5871
C22···C23	2.973 (3)	C36···H3^xi	3.5210
C22···C24	3.367 (3)	C37···H3^xi	3.0651
C26···B1	3.168 (2)	C37···H8C^xi	3.4964
C27···C30	2.809 (2)	C38···H8C^xi	3.5273
C27···B1	3.111 (3)	C38···H21A^ii	3.0324
C28···C31	2.780 (3)	C39···H3^ii	3.4341
C28···C37	3.348 (2)	C39···H21A^ii	3.1714
C29···C32	2.782 (3)	C39···H37^xiv	3.3788
C32···C37	3.568 (2)	H1···H26B^iii	3.4513
C33···C36	2.920 (3)	H1···H26C^iii	3.4778
C33···C37	3.394 (3)	H3···C35^v	3.4064
C35···C36	2.932 (2)	H3···C36^v	3.5210
C17···C24^i	3.519 (3)	H3···C37^v	3.0651
C17···C39^ii	3.519 (3)	H3···C39^ii	3.4341
C18···C39^ii	3.551 (3)	H3···H35B^v	2.5783
C21···C24^i	3.552 (3)	H3···H37^v	2.6663
C24···C17^i	3.519 (3)	H3···H39B^ii	3.4594
C24···C21^i	3.552 (3)	H3···H39C^ii	2.5928
C26···C31^iii	3.365 (3)	H5···C22^vi	3.3911
C31···C26^iii	3.365 (3)	H5···C29^vii	3.3425
C39···C17^ii	3.519 (3)	H5···H11^iv	3.5943
C39···C18^ii	3.551 (3)	H5···H20C^ii	2.9869
Tl1···H7A	2.9679	H5···H22B^vi	3.2156
Tl1···H20A	3.0453	H5···H22C^vi	2.7632
Tl1···H39A	3.2083	H5···H29^vii	2.5158
N1···H1	3.3177	H5···H34A^vii	3.4195
N1···H7A	2.7557	H5···H34C^vii	3.1079
N1···H7B	3.0422	H7A···H34B^iii	3.5307
N1···H9A	3.3671	H7A···H39C^ii	3.5003
N1···H11	3.1519	H7B···C31^v	3.4121
N2···H11	3.1399	H7B···C34^iii	3.1472
N2···H13A	2.7602	H7B···H9C^iv	2.8010
N2···H13B	3.2943	H7B···H31^v	3.2914
N2···H13C	2.8002	H7B···H34A^iii	3.0309
N2···H35C	3.4873	H7B···H34B^iii	2.8782
N3···H1	3.3317	H7B···H34C^iii	2.9973
N3···H7A	2.9902	H7B···H35B^v	3.4205
N3···H20A	2.6017	H7C···C27^v	3.2455
N3···H20B	3.2365	H7C···C31^v	3.0991
N3···H22A	3.4449	H7C···C32^v	2.8965
N3···H24	3.1540	H7C···C35^v	3.3668
N3···H33A	3.4432	H7C···H31^v	3.4098
N4···H20A	3.5376	H7C···H35B^v	2.8635
N4···H24	3.1334	H7C···H39C^ii	3.5858
N4···H26A	2.7815	H8A···C13^iv	3.5696
N4···H26B	2.7472	H8A···C21^viii	3.5992
N4···H26C	3.2879	H8A···C29^vii	3.5378
N4···H33A	3.0678	H8A···C33^vii	3.5254
N6···H20A	3.5781	H8A···H13B^iv	2.7849
N6···H33A	3.2382	H8A···H13C^iv	3.4948
N6···H35C	2.6719	H8A···H21A^viii	3.3827
N6···H37	3.1381	H8A···H21C^viii	2.9227
N5···H1	3.3490	H8A···H29^vii	2.6608
N5···H20A	3.0501	H8A···H33C^vii	2.5722
N5···H37	3.1607	H8B···C20^ii	3.4652
N5···H39A	2.5333	H8B···H20A^ii	3.5729
N5···H39B	3.1258	H8B···H20B^ii	3.2338
N5···H39C	3.0634	H8B···H20C^ii	3.0416
C1···H3	3.2687	H8B···H33B^ii	2.9208
C1···H5	3.2718	H8B···H33C^vii	3.5225
C1···H7A	2.8956	H8B···H37^ii	3.4884
C1···H7B	2.7195	H8B···H39C^ii	3.4515
C1···H7C	3.3302	H8C···C21^viii	3.3405
C1···H9A	2.6786	H8C···C37^v	3.4964
C1···H9B	3.3104	H8C···C38^v	3.5273
C1···H9C	2.9126	H8C···H13B^iv	3.0779
C1···H11	3.0042	H8C···H21A^viii	2.7311
C3···H5	3.2401	H8C···H21C^viii	3.0843
C3···H7A	3.0441	H8C···H37^v	3.4459
C3···H7B	3.2034	H8C···H39B^v	2.9443
C3···H7C	2.5500	H9A···C16^ii	3.5615
C3···H8A	3.2593	H9A···C35^ix	3.4389
C3···H8B	2.9912	H9A···H16^ii	2.6996
C3···H8C	2.6094	H9A···H21B^ii	2.7306
C5···H3	3.2385	H9A···H24^vi	3.4664
C5···H8A	2.6479	H9A···H31^ix	3.0825
C5···H8B	2.9266	H9A···H35A^ix	2.5585
C5···H8C	3.2855	H9A···H35B^ix	3.5705
C5···H9A	3.2260	H9B···C22^vi	3.5086
C5···H9B	2.5653	H9B···H16^ii	3.0374
C5···H9C	3.0174	H9B···H21B^ii	3.5781
C6···H11	3.5187	H9B···H22A^vi	3.4668
C7···H3	2.6373	H9B···H22C^vi	2.7360
C7···H22A	3.1690	H9B···H24^vi	3.0821
C8···H3	2.6678	H9B···H31^ix	2.8099
C8···H5	2.6694	H9B···H34A^vii	2.8927
C9···H5	2.6470	H9B···H34C^vii	3.4948
C9···H11	3.3281	H9B···H35A^ix	3.5251
C10···H7A	3.0269	H9C···C7^iv	3.5551
C10···H7B	2.7435	H9C···C31^ix	3.3782
C10···H9A	2.6436	H9C···C34^vii	3.5987
C10···H9C	3.1876	H9C···C35^ix	3.3813
C11···H7B	3.4151	H9C···H7B^iv	2.8010
C11···H9A	2.9913	H9C···H11^iv	3.4465
C11···H9C	3.2245	H9C···H31^ix	2.6211
C11···H13A	3.2160	H9C···H34A^vii	3.0219
C11···H13B	2.6846	H9C···H34C^vii	3.2891
C11···H13C	3.1764	H9C···H35A^ix	2.8238
C12···H1	2.7662	H9C···H35B^ix	3.2313
C13···H1	2.8220	H11···C1^iv	3.0585
C13···H11	2.9160	H11···C2^iv	3.1677
C13···H35C	3.4206	H11···C3^iv	3.2425
C14···H16	3.2713	H11···C4^iv	3.2519
C14···H18	3.2712	H11···C5^iv	3.0939
C14···H20A	2.8188	H11···C6^iv	2.9928
C14···H20B	2.7835	H11···C35^ix	3.4081
C14···H20C	3.3387	H11···H5^iv	3.5943
C14···H22A	2.7060	H11···H9C^iv	3.4465
C14···H22B	3.3270	H11···H34C^iii	3.4105
C14···H22C	2.8946	H11···H35A^ix	3.2234
C14···H24	2.9848	H11···H35B^ix	2.7338
C16···H18	3.2372	H13A···H21B^xv	3.3967
C16···H20A	3.1264	H13A···H21C^xv	3.5777
C16···H20B	3.1357	H13A···H26C^iii	3.0109
C16···H20C	2.5324	H13B···C4^iv	3.2088
C16···H21A	2.9881	H13B···C5^iv	3.5911
C16···H21B	2.6116	H13B···C8^iv	3.1675
C16···H21C	3.2622	H13B···H8A^iv	2.7849
C18···H16	3.2376	H13B···H8C^iv	3.0779
C18···H21A	2.9358	H13B···H21A^xv	3.3412
C18···H21B	3.2873	H13B···H21C^xv	3.2401
C18···H21C	2.6514	H13B···H29^iii	3.3974
C18···H22A	3.2136	H13B···H34C^iii	3.4834
C18···H22B	2.5658	H13B···H35B^ix	3.1814
C18···H22C	3.0490	H13B···H35C^ix	3.5075
C19···H24	3.4833	H13C···C26^iii	3.1832
C20···H16	2.6379	H13C···C29^iii	3.2105
C20···H33A	3.4878	H13C···C30^iii	3.5379
C21···H16	2.6683	H13C···C34^iii	3.5176
C21···H18	2.6727	H13C···H8A^iv	3.4948
C22···H7A	3.4827	H13C···H21C^xv	3.5007
C22···H18	2.6506	H13C···H26A^iii	2.7421
C22···H24	3.3016	H13C···H26C^iii	2.7923
C23···H7A	3.3651	H13C···H29^iii	2.8680
C23···H20A	2.8594	H13C···H34C^iii	2.8002
C23···H20B	2.8852	H16···Tl1^ii	3.3174
C23···H22A	2.7099	H16···C6^ii	3.1547
C23···H22C	3.1397	H16···C9^ii	3.1021
C23···H33A	3.5769	H16···H9A^ii	2.6996
C24···H20B	3.5118	H16···H9B^ii	3.0374
C24···H22A	3.0868	H16···H22C^i	3.3516
C24···H22C	3.1473	H16···H24^i	3.0189
C24···H26A	3.1714	H16···H39A^ii	3.5637
C24···H26B	3.2378	H18···H20B^i	3.2963
C24···H26C	2.7097	H18···H33C^i	3.3821
C24···H33A	3.3433	H18···H39A^ii	3.4442
C25···H1	2.7594	H18···H39B^ii	3.1321
C25···H33A	2.9854	H20A···H8B^ii	3.5729
C26···H1	2.7712	H20B···C18^i	3.5066
C26···H24	2.9364	H20B···H8B^ii	3.2338
C26···H33A	3.4015	H20B···H18^i	3.2963
C27···H1	2.7514	H20B···H22C^i	3.1433
C27···H26A	3.2337	H20C···C3^ii	3.5429
C27···H29	3.2653	H20C···C4^ii	2.9817
C27···H31	3.2657	H20C···C5^ii	2.7917
C27···H33A	2.7457	H20C···C6^ii	3.2022
C27···H33B	2.8292	H20C···C8^ii	3.5124
C27···H33C	3.3286	H20C···H5^ii	2.9869
C27···H35A	3.3011	H20C···H8B^ii	3.0416
C27···H35B	2.9241	H20C···H22C^i	3.2104
C27···H35C	2.6610	H21A···N5^ii	2.9670
C27···H37	2.9201	H21A···C8^viii	3.4877
C28···H1	3.5086	H21A···C38^ii	3.0324
C28···H26A	2.8425	H21A···C39^ii	3.1714
C28···H37	3.4867	H21A···H8A^viii	3.3827
C29···H26A	3.0561	H21A···H8C^viii	2.7311
C29···H31	3.2349	H21A···H13B^xvi	3.3412
C29···H33A	3.1616	H21A···H39A^ii	2.9822
C29···H33B	3.1097	H21A···H39B^ii	2.9933
C29···H33C	2.5489	H21B···C9^ii	3.5651
C29···H34A	2.9717	H21B···C24^i	3.3087
C29···H34B	3.2675	H21B···H9A^ii	2.7306
C29···H34C	2.6234	H21B···H9B^ii	3.5781
C31···H29	3.2353	H21B···H13A^xvi	3.3967
C31···H34A	2.9713	H21B···H24^i	2.5252
C31···H34B	2.6199	H21B···H26C^i	2.8714
C31···H34C	3.2681	H21B···H35A^xvi	3.4370
C31···H35A	2.5824	H21C···C8^viii	3.4464
C31···H35B	3.0096	H21C···C24^i	3.3053
C31···H35C	3.2394	H21C···C26^i	3.5248
C32···H1	3.0000	H21C···H8A^viii	2.9227
C33···H20B	3.4710	H21C···H8C^viii	3.0843
C33···H26A	3.2228	H21C···H13A^xvi	3.5777
C33···H29	2.6495	H21C···H13B^xvi	3.2401
C33···H37	3.5050	H21C···H13C^xvi	3.5007
C34···H29	2.6679	H21C···H24^i	2.8297
C34···H31	2.6662	H21C···H26A^i	3.5024
C35···H1	3.2341	H21C···H26C^i	2.9919
C35···H13A	3.1570	H21C···H33A^i	3.4639
C35···H31	2.6566	H21C···H33C^i	3.0651
C36···H1	2.7432	H22A···H9B^x	3.4668
C36···H33A	2.7884	H22A···H34B^iii	3.5452
C36···H33B	2.9301	H22B···C28^v	3.3845
C36···H35B	3.1455	H22B···C29^v	3.1909
C36···H35C	2.6286	H22B···C33^v	3.5601
C37···H33A	3.3542	H22B···H5^x	3.2156
C37···H33B	2.9843	H22B···H29^v	3.0631
C37···H35C	3.5630	H22B···H33B^v	3.2533
C37···H39A	3.3658	H22B···H33C^v	3.4694
C37···H39B	2.8604	H22C···C5^x	3.4510
C37···H39C	2.9032	H22C···C15^i	3.5669
C38···H20A	3.1049	H22C···C16^i	3.4996
C39···H20A	3.4336	H22C···C20^i	3.4587
C39···H37	2.9341	H22C···H5^x	2.7632
B1···H13A	3.1723	H22C···H9B^x	2.7360
B1···H13C	3.1559	H22C···H16^i	3.3516
B1···H26A	3.1389	H22C···H20B^i	3.1433
B1···H26B	3.0980	H22C···H20C^i	3.2104
B1···H33A	3.5862	H24···C16^i	2.9898
B1···H35C	3.0130	H24···C17^i	2.7773
H1···H13A	2.6960	H24···C18^i	3.5084
H1···H13C	2.5945	H24···C21^i	2.8471
H1···H26A	2.6000	H24···H9A^x	3.4664
H1···H26B	2.5704	H24···H9B^x	3.0821
H1···H35C	2.6571	H24···H16^i	3.0189
H3···H7A	3.1642	H24···H21B^i	2.5252
H3···H7B	3.4129	H24···H21C^i	2.8297
H3···H7C	2.3240	H26A···C26^iii	3.5338
H3···H8A	3.4981	H26A···H13C^iii	2.7421
H3···H8B	3.0987	H26A···H21C^i	3.5024
H3···H8C	2.4128	H26A···H26A^iii	3.4788
H5···H8A	2.4829	H26A···H26B^iii	2.7846
H5···H8B	2.9919	H26B···C26^iii	3.2711
H5···H8C	3.5474	H26B···C29^iii	3.4992
H5···H9A	3.4521	H26B···C30^iii	2.8846
H5···H9B	2.3544	H26B···C31^iii	2.8079
H5···H9C	3.1269	H26B···C32^iii	3.3769
H7A···H22A	2.6820	H26B···C34^iii	3.2797
H7B···H22A	3.3964	H26B···H1^iii	3.4513
H7C···H22A	2.9474	H26B···H26A^iii	2.7846
H9A···H11	3.1461	H26B···H26B^iii	2.9202
H9C···H11	2.9195	H26B···H31^iii	2.9560
H11···H13A	3.5932	H26B···H34B^iii	2.9569
H11···H13B	2.6725	H26B···H34C^iii	3.4174
H11···H13C	3.5329	H26C···C13^iii	3.3272
H13A···H35A	2.9143	H26C···C21^i	3.3845
H13A···H35C	2.5695	H26C···C31^iii	3.0996
H13C···H26B	3.2160	H26C···C32^iii	3.4280
H16···H20A	3.2814	H26C···C35^iii	3.5871
H16···H20B	3.3197	H26C···H1^iii	3.4778
H16···H20C	2.2966	H26C···H13A^iii	3.0109
H16···H21A	3.0912	H26C···H13C^iii	2.7923
H16···H21B	2.4170	H26C···H21B^i	2.8714
H16···H21C	3.5026	H26C···H21C^i	2.9919
H18···H21A	3.0088	H26C···H31^iii	2.8965
H18···H21B	3.5451	H26C···H35A^iii	3.0558
H18···H21C	2.4799	H29···C5^xii	3.3008
H18···H22A	3.4325	H29···C8^xii	3.5333
H18···H22B	2.3479	H29···C13^iii	3.5389
H18···H22C	3.1663	H29···H5^xii	2.5158
H20A···H33A	3.2866	H29···H8A^xii	2.6608
H20A···H39A	3.5403	H29···H13B^iii	3.3974
H20A···H39C	3.0711	H29···H13C^iii	2.8680
H20B···H33A	2.7998	H29···H22B^xi	3.0631
H20B···H33B	3.3797	H31···C9^ix	3.0023
H20C···H39C	3.4328	H31···C26^iii	3.2801
H22A···H24	3.2171	H31···H7B^xi	3.2914
H22C···H24	2.8151	H31···H7C^xi	3.4098
H24···H26A	3.5408	H31···H9A^ix	3.0825
H24···H26C	2.7084	H31···H9B^ix	2.8099
H26A···H29	3.3496	H31···H9C^ix	2.6211
H26A···H33A	2.8881	H31···H26B^iii	2.9560
H26A···H33C	3.3747	H31···H26C^iii	2.8965
H29···H33A	3.3570	H31···H34A^xiii	3.0794
H29···H33B	3.2629	H33A···H21C^i	3.4639
H29···H33C	2.3200	H33B···H8B^ii	2.9208
H29···H34A	3.0372	H33B···H22B^xi	3.2533
H29···H34B	3.5269	H33C···C8^xii	3.4376
H29···H34C	2.4517	H33C···H8A^xii	2.5722
H31···H34A	3.0336	H33C···H8B^xii	3.5225
H31···H34B	2.4481	H33C···H18^i	3.3821
H31···H34C	3.5266	H33C···H21C^i	3.0651
H31···H35A	2.3843	H33C···H22B^xi	3.4694
H31···H35B	3.1055	H34A···C9^xii	3.3839
H31···H35C	3.4786	H34A···C34^xiii	3.2494
H33B···H37	2.8912	H34A···H5^xii	3.4195
H37···H39B	2.9732	H34A···H7B^iii	3.0309
H37···H39C	3.0626	H34A···H9B^xii	2.8927
Tl1···H16^ii	3.3174	H34A···H9C^xii	3.0219
Tl1···H39A^ii	3.4260	H34A···H31^xiii	3.0794
N2···H34C^iii	3.3214	H34A···H34A^xiii	2.7050
N4···H34B^iii	3.3567	H34A···H34B^xiii	3.0474
N5···H21A^ii	2.9670	H34B···N4^iii	3.3567
C1···H11^iv	3.0585	H34B···C24^iii	3.5719
C2···H11^iv	3.1677	H34B···C25^iii	3.1340
C2···H35B^v	3.1258	H34B···C26^iii	3.4495
C2···H39C^ii	3.4285	H34B···H7A^iii	3.5307
C3···H11^iv	3.2425	H34B···H7B^iii	2.8782
C3···H20C^ii	3.5429	H34B···H22A^iii	3.5452
C3···H35B^v	2.7926	H34B···H26B^iii	2.9569
C3···H39C^ii	2.8731	H34B···H34A^xiii	3.0474
C4···H11^iv	3.2519	H34C···N2^iii	3.3214
C4···H13B^iv	3.2088	H34C···C5^xii	3.5622
C4···H20C^ii	2.9817	H34C···C11^iii	3.1160
C4···H35B^v	3.5518	H34C···C12^iii	2.9006
C4···H39C^ii	3.4767	H34C···C13^iii	3.2350
C5···H11^iv	3.0939	H34C···H5^xii	3.1079
C5···H13B^iv	3.5911	H34C···H7B^iii	2.9973
C5···H20C^ii	2.7917	H34C···H9B^xii	3.4948
C5···H22C^vi	3.4510	H34C···H9C^xii	3.2891
C5···H29^vii	3.3008	H34C···H11^iii	3.4105
C5···H34C^vii	3.5622	H34C···H13B^iii	3.4834
C6···H11^iv	2.9928	H34C···H13C^iii	2.8002
C6···H16^ii	3.1547	H34C···H26B^iii	3.4174
C6···H20C^ii	3.2022	H35A···C9^ix	3.1007
C7···H9C^iv	3.5551	H35A···C11^ix	3.4081
C7···H35B^v	3.3058	H35A···H9A^ix	2.5585
C8···H13B^iv	3.1675	H35A···H9B^ix	3.5251
C8···H20C^ii	3.5124	H35A···H9C^ix	2.8238
C8···H21A^viii	3.4877	H35A···H11^ix	3.2234
C8···H21C^viii	3.4464	H35A···H21B^xv	3.4370
C8···H29^vii	3.5333	H35A···H26C^iii	3.0558
C8···H33C^vii	3.4376	H35B···C2^xi	3.1258
C9···H16^ii	3.1021	H35B···C3^xi	2.7926
C9···H21B^ii	3.5651	H35B···C4^xi	3.5518
C9···H31^ix	3.0023	H35B···C7^xi	3.3058
C9···H34A^vii	3.3839	H35B···C11^ix	3.2817
C9···H35A^ix	3.1007	H35B···H3^xi	2.5783
C11···H34C^iii	3.1160	H35B···H7B^xi	3.4205
C11···H35A^ix	3.4081	H35B···H7C^xi	2.8635
C11···H35B^ix	3.2817	H35B···H9A^ix	3.5705
C12···H34C^iii	2.9006	H35B···H9C^ix	3.2313
C13···H8A^iv	3.5696	H35B···H11^ix	2.7338
C13···H26C^iii	3.3272	H35B···H13B^ix	3.1814
C13···H29^iii	3.5389	H35C···H13B^ix	3.5075
C13···H34C^iii	3.2350	H37···C39^xiv	3.3788
C14···H39A^ii	3.5248	H37···H3^xi	2.6663
C15···H22C^i	3.5669	H37···H8B^ii	3.4884
C15···H39A^ii	3.4484	H37···H8C^xi	3.4459
C16···H9A^ii	3.5615	H37···H39B^xiv	2.7187
C16···H22C^i	3.4996	H37···H39C^xiv	3.1854
C16···H24^i	2.9898	H39A···Tl1^ii	3.4260
C16···H39A^ii	3.1043	H39A···C14^ii	3.5248
C17···H24^i	2.7773	H39A···C15^ii	3.4484
C17···H39A^ii	2.8622	H39A···C16^ii	3.1043
C17···H39B^ii	3.3849	H39A···C17^ii	2.8622
C18···H20B^i	3.5066	H39A···C18^ii	3.0169
C18···H24^i	3.5084	H39A···C19^ii	3.3541
C18···H39A^ii	3.0169	H39A···C21^ii	3.4447
C18···H39B^ii	3.1682	H39A···H16^ii	3.5637
C19···H39A^ii	3.3541	H39A···H18^ii	3.4442
C20···H8B^ii	3.4652	H39A···H21A^ii	2.9822
C20···H22C^i	3.4587	H39B···C17^ii	3.3849
C21···H8A^viii	3.5992	H39B···C18^ii	3.1682
C21···H8C^viii	3.3405	H39B···C21^ii	3.5976
C21···H24^i	2.8471	H39B···H3^ii	3.4594
C21···H26C^i	3.3845	H39B···H8C^xi	2.9443
C21···H39A^ii	3.4447	H39B···H18^ii	3.1321
C21···H39B^ii	3.5976	H39B···H21A^ii	2.9933
C22···H5^x	3.3911	H39B···H37^xiv	2.7187
C22···H9B^x	3.5086	H39C···C2^ii	3.4285
C24···H21B^i	3.3087	H39C···C3^ii	2.8731
C24···H21C^i	3.3053	H39C···C4^ii	3.4767
C24···H34B^iii	3.5719	H39C···H3^ii	2.5928
C25···H34B^iii	3.1340	H39C···H7A^ii	3.5003
C26···H13C^iii	3.1832	H39C···H7C^ii	3.5858
C26···H21C^i	3.5248	H39C···H8B^ii	3.4515
C26···H26A^iii	3.5338	H39C···H37^xiv	3.1854
C26···H26B^iii	3.2711
N1—Tl1—N3	71.99 (5)	C6—C5—H5	119.085
N1—Tl1—N5	75.00 (5)	C2—C7—H7A	109.464
N3—Tl1—N5	72.92 (5)	C2—C7—H7B	109.472
Tl1—N1—N2	125.48 (11)	C2—C7—H7C	109.473
Tl1—N1—C10	125.98 (8)	H7A—C7—H7B	109.468
N2—N1—C10	107.65 (12)	H7A—C7—H7C	109.469
N1—N2—C12	109.27 (14)	H7B—C7—H7C	109.481
N1—N2—B1	119.51 (12)	C4—C8—H8A	109.473
C12—N2—B1	130.48 (11)	C4—C8—H8B	109.473
Tl1—N3—N4	123.98 (10)	C4—C8—H8C	109.472
Tl1—N3—C23	128.27 (9)	H8A—C8—H8B	109.472
N4—N3—C23	107.22 (11)	H8A—C8—H8C	109.476
N3—N4—C25	109.67 (13)	H8B—C8—H8C	109.462
N3—N4—B1	119.88 (11)	C6—C9—H9A	109.471
C25—N4—B1	130.06 (11)	C6—C9—H9B	109.467
N5—N6—C36	109.69 (13)	C6—C9—H9C	109.467
N5—N6—B1	122.21 (13)	H9A—C9—H9B	109.479
C36—N6—B1	126.68 (12)	H9A—C9—H9C	109.474
Tl1—N5—N6	120.44 (10)	H9B—C9—H9C	109.470
Tl1—N5—C38	124.46 (9)	C10—C11—H11	127.347
N6—N5—C38	106.71 (13)	C12—C11—H11	127.350
C2—C1—C6	119.82 (13)	C12—C13—H13A	109.462
C2—C1—C10	119.22 (14)	C12—C13—H13B	109.474
C6—C1—C10	120.86 (14)	C12—C13—H13C	109.477
C1—C2—C3	118.84 (16)	H13A—C13—H13B	109.470
C1—C2—C7	121.96 (14)	H13A—C13—H13C	109.467
C3—C2—C7	119.20 (16)	H13B—C13—H13C	109.478
C2—C3—C4	122.08 (17)	C15—C16—H16	119.100
C3—C4—C5	118.21 (14)	C17—C16—H16	119.105
C3—C4—C8	120.77 (18)	C17—C18—H18	118.935
C5—C4—C8	121.00 (19)	C19—C18—H18	118.923
C4—C5—C6	121.84 (17)	C15—C20—H20A	109.474
C1—C6—C5	119.10 (15)	C15—C20—H20B	109.469
C1—C6—C9	121.33 (13)	C15—C20—H20C	109.473
C5—C6—C9	119.58 (15)	H20A—C20—H20B	109.472
N1—C10—C1	117.58 (13)	H20A—C20—H20C	109.467
N1—C10—C11	109.69 (14)	H20B—C20—H20C	109.472
C1—C10—C11	132.70 (17)	C17—C21—H21A	109.472
C10—C11—C12	105.30 (16)	C17—C21—H21B	109.470
N2—C12—C11	108.09 (12)	C17—C21—H21C	109.472
N2—C12—C13	123.75 (16)	H21A—C21—H21B	109.473
C11—C12—C13	128.16 (16)	H21A—C21—H21C	109.480
C15—C14—C19	119.63 (15)	H21B—C21—H21C	109.460
C15—C14—C23	118.91 (16)	C19—C22—H22A	109.465
C19—C14—C23	121.45 (17)	C19—C22—H22B	109.471
C14—C15—C16	119.10 (17)	C19—C22—H22C	109.469
C14—C15—C20	121.96 (14)	H22A—C22—H22B	109.479
C16—C15—C20	118.91 (17)	H22A—C22—H22C	109.467
C15—C16—C17	121.79 (19)	H22B—C22—H22C	109.476
C16—C17—C18	118.22 (16)	C23—C24—H24	127.142
C16—C17—C21	120.59 (19)	C25—C24—H24	127.138
C18—C17—C21	121.17 (19)	C25—C26—H26A	109.476
C17—C18—C19	122.14 (19)	C25—C26—H26B	109.476
C14—C19—C18	118.94 (19)	C25—C26—H26C	109.475
C14—C19—C22	121.21 (16)	H26A—C26—H26B	109.467
C18—C19—C22	119.86 (19)	H26A—C26—H26C	109.469
N3—C23—C14	118.73 (13)	H26B—C26—H26C	109.463
N3—C23—C24	109.71 (13)	C28—C29—H29	118.933
C14—C23—C24	131.44 (16)	C30—C29—H29	118.943
C23—C24—C25	105.72 (15)	C30—C31—H31	118.974
N4—C25—C24	107.66 (12)	C32—C31—H31	118.978
N4—C25—C26	122.65 (15)	C28—C33—H33A	109.471
C24—C25—C26	129.59 (15)	C28—C33—H33B	109.472
C28—C27—C32	120.06 (14)	C28—C33—H33C	109.475
C28—C27—C36	119.57 (15)	H33A—C33—H33B	109.469
C32—C27—C36	120.36 (16)	H33A—C33—H33C	109.467
C27—C28—C29	118.89 (17)	H33B—C33—H33C	109.474
C27—C28—C33	121.18 (15)	C30—C34—H34A	109.473
C29—C28—C33	119.90 (19)	C30—C34—H34B	109.475
C28—C29—C30	122.1 (2)	C30—C34—H34C	109.468
C29—C30—C31	118.12 (15)	H34A—C34—H34B	109.470
C29—C30—C34	121.1 (2)	H34A—C34—H34C	109.467
C31—C30—C34	120.78 (18)	H34B—C34—H34C	109.474
C30—C31—C32	122.05 (17)	C32—C35—H35A	109.470
C27—C32—C31	118.75 (17)	C32—C35—H35B	109.468
C27—C32—C35	121.06 (13)	C32—C35—H35C	109.470
C31—C32—C35	120.19 (16)	H35A—C35—H35B	109.474
N6—C36—C27	123.17 (15)	H35A—C35—H35C	109.469
N6—C36—C37	107.76 (13)	H35B—C35—H35C	109.477
C27—C36—C37	129.04 (18)	C36—C37—H37	127.145
C36—C37—C38	105.71 (17)	C38—C37—H37	127.140
N5—C38—C37	110.12 (14)	C38—C39—H39A	109.471
N5—C38—C39	121.31 (16)	C38—C39—H39B	109.475
C37—C38—C39	128.54 (19)	C38—C39—H39C	109.474
N2—B1—N4	109.76 (14)	H39A—C39—H39B	109.475
N2—B1—N6	112.23 (12)	H39A—C39—H39C	109.467
N4—B1—N6	107.22 (13)	H39B—C39—H39C	109.465
C2—C3—H3	118.965	N2—B1—H1	109.194
C4—C3—H3	118.959	N4—B1—H1	109.195
C4—C5—H5	119.076	N5—B1—H1	109.186
N1—Tl1—N3—N4	32.04 (10)	C10—C1—C2—C3	174.04 (14)
N1—Tl1—N3—C23	−138.50 (13)	C10—C1—C2—C7	−6.1 (2)
N3—Tl1—N1—N2	−49.87 (10)	C6—C1—C10—N1	114.93 (17)
N3—Tl1—N1—C10	142.27 (11)	C6—C1—C10—C11	−67.4 (2)
N1—Tl1—N5—N6	−45.35 (10)	C10—C1—C6—C5	−173.18 (14)
N1—Tl1—N5—C38	170.77 (11)	C10—C1—C6—C9	6.5 (3)
N5—Tl1—N1—N2	26.67 (9)	C1—C2—C3—C4	−0.6 (3)
N5—Tl1—N1—C10	−141.19 (11)	C7—C2—C3—C4	179.58 (17)
N3—Tl1—N5—N6	30.03 (9)	C2—C3—C4—C5	2.7 (3)
N3—Tl1—N5—C38	−113.85 (11)	C2—C3—C4—C8	−175.43 (16)
N5—Tl1—N3—N4	−47.30 (11)	C3—C4—C5—C6	−1.9 (3)
N5—Tl1—N3—C23	142.16 (13)	C8—C4—C5—C6	176.28 (18)
Tl1—N1—N2—C12	−169.63 (7)	C4—C5—C6—C1	−1.1 (3)
Tl1—N1—N2—B1	19.22 (17)	C4—C5—C6—C9	179.29 (16)
Tl1—N1—C10—C1	−12.43 (19)	N1—C10—C11—C12	0.39 (18)
Tl1—N1—C10—C11	169.35 (8)	C1—C10—C11—C12	−177.46 (16)
N2—N1—C10—C1	177.92 (11)	C10—C11—C12—N2	−0.34 (18)
N2—N1—C10—C11	−0.30 (17)	C10—C11—C12—C13	179.10 (14)
C10—N1—N2—C12	0.08 (16)	C15—C14—C19—C18	3.5 (3)
C10—N1—N2—B1	−171.07 (11)	C15—C14—C19—C22	−176.92 (15)
N1—N2—C12—C11	0.17 (17)	C19—C14—C15—C16	−4.3 (3)
N1—N2—C12—C13	−179.30 (13)	C19—C14—C15—C20	173.61 (15)
N1—N2—B1—N4	49.49 (17)	C15—C14—C23—N3	−60.7 (2)
N1—N2—B1—N6	−69.63 (17)	C15—C14—C23—C24	114.7 (2)
C12—N2—B1—N4	−119.50 (16)	C23—C14—C15—C16	174.37 (14)
C12—N2—B1—N6	121.38 (16)	C23—C14—C15—C20	−7.7 (2)
B1—N2—C12—C11	170.03 (14)	C19—C14—C23—N3	117.90 (19)
B1—N2—C12—C13	−9.4 (3)	C19—C14—C23—C24	−66.6 (3)
Tl1—N3—N4—C25	−172.69 (9)	C23—C14—C19—C18	−175.13 (15)
Tl1—N3—N4—B1	13.8 (2)	C23—C14—C19—C22	4.5 (3)
Tl1—N3—C23—C14	−12.3 (2)	C14—C15—C16—C17	1.3 (3)
Tl1—N3—C23—C24	171.27 (9)	C20—C15—C16—C17	−176.65 (16)
N4—N3—C23—C14	175.85 (14)	C15—C16—C17—C18	2.4 (3)
N4—N3—C23—C24	−0.5 (2)	C15—C16—C17—C21	−175.81 (16)
C23—N3—N4—C25	−0.46 (19)	C16—C17—C18—C19	−3.3 (3)
C23—N3—N4—B1	−173.95 (14)	C21—C17—C18—C19	174.96 (18)
N3—N4—C25—C24	1.3 (2)	C17—C18—C19—C14	0.3 (3)
N3—N4—C25—C26	−175.35 (15)	C17—C18—C19—C22	−179.27 (17)
N3—N4—B1—N2	−67.91 (19)	N3—C23—C24—C25	1.3 (2)
N3—N4—B1—N6	54.24 (19)	C14—C23—C24—C25	−174.49 (19)
C25—N4—B1—N2	120.10 (19)	C23—C24—C25—N4	−1.5 (2)
C25—N4—B1—N6	−117.74 (19)	C23—C24—C25—C26	174.78 (18)
B1—N4—C25—C24	173.88 (16)	C28—C27—C32—C31	0.2 (3)
B1—N4—C25—C26	−2.7 (3)	C28—C27—C32—C35	179.59 (16)
N5—N6—C36—C27	177.38 (13)	C32—C27—C28—C29	−0.7 (3)
N5—N6—C36—C37	−0.83 (17)	C32—C27—C28—C33	−178.57 (16)
C36—N6—N5—Tl1	−148.81 (11)	C28—C27—C36—N6	−104.2 (2)
C36—N6—N5—C38	0.70 (16)	C28—C27—C36—C37	73.6 (2)
N5—N6—B1—N2	46.00 (18)	C36—C27—C28—C29	−179.91 (16)
N5—N6—B1—N4	−74.60 (17)	C36—C27—C28—C33	2.2 (3)
B1—N6—N5—Tl1	18.40 (19)	C32—C27—C36—N6	76.6 (2)
B1—N6—N5—C38	167.91 (12)	C32—C27—C36—C37	−105.6 (2)
C36—N6—B1—N2	−149.06 (13)	C36—C27—C32—C31	179.44 (15)
C36—N6—B1—N4	90.34 (16)	C36—C27—C32—C35	−1.2 (3)
B1—N6—C36—C27	10.9 (2)	C27—C28—C29—C30	0.4 (3)
B1—N6—C36—C37	−167.34 (13)	C33—C28—C29—C30	178.3 (2)
Tl1—N5—C38—C37	147.67 (9)	C28—C29—C30—C31	0.4 (3)
Tl1—N5—C38—C39	−30.7 (2)	C28—C29—C30—C34	−177.81 (19)
N6—N5—C38—C37	−0.29 (17)	C29—C30—C31—C32	−0.8 (3)
N6—N5—C38—C39	−178.63 (12)	C34—C30—C31—C32	177.3 (2)
C2—C1—C6—C5	3.2 (3)	C30—C31—C32—C27	0.6 (3)
C2—C1—C6—C9	−177.11 (15)	C30—C31—C32—C35	−178.82 (18)
C6—C1—C2—C3	−2.4 (3)	N6—C36—C37—C38	0.63 (18)
C6—C1—C2—C7	177.38 (15)	C27—C36—C37—C38	−177.44 (15)
C2—C1—C10—N1	−61.5 (2)	C36—C37—C38—N5	−0.21 (19)
C2—C1—C10—C11	116.21 (19)	C36—C37—C38—C39	177.98 (15)

Symmetry codes: (i) −x, −y+2, −z+2; (ii) −x+1, −y+2, −z+2; (iii) −x, −y+1, −z+1; (iv) −x+1, −y+2, −z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x+1, y+1, z; (viii) −x+1, −y+3, −z+2; (ix) −x+1, −y+1, −z+1; (x) x−1, y, z; (xi) x, y−1, z; (xii) x−1, y−1, z; (xiii) −x, −y, −z+1; (xiv) −x+1, −y+1, −z+2; (xv) x, y−1, z−1; (xvi) x, y+1, z+1.