# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 1999
# CCDC Number: 440/139

data_tls10



_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_melting_point           ?

_chemical_formula_moiety          ?

_chemical_formula_sum

 'C17 H26 B N6 Tl'

_chemical_formula_weight          529.62



loop_

 _atom_type_symbol

 _atom_type_description

 _atom_type_scat_dispersion_real

 _atom_type_scat_dispersion_imag

 _atom_type_scat_source

 'C'  'C'   0.0033   0.0016

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'H'  'H'   0.0000   0.0000

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'N'  'N'   0.0061   0.0033

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'Tl'  'Tl'  -2.8358   9.6688

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'B'  'B'   0.0013   0.0007

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting            Monoclinic

_symmetry_space_group_name_H-M    P2(1)/n



loop_

 _symmetry_equiv_pos_as_xyz

 'x, y, z'

 '-x+1/2, y+1/2, -z+1/2'

 '-x, -y, -z'

 'x-1/2, -y-1/2, z-1/2'



_cell_length_a                    10.300(3)

_cell_length_b                    10.286(3)

_cell_length_c                    18.917(5)

_cell_angle_alpha                 90.00

_cell_angle_beta                  99.770(7)

_cell_angle_gamma                 90.00

_cell_volume                      1975.1(10)

_cell_formula_units_Z             4

_cell_measurement_temperature     233(2)

_cell_measurement_reflns_used     ?

_cell_measurement_theta_min       ?

_cell_measurement_theta_max       ?



_exptl_crystal_description        ?

_exptl_crystal_colour             ?

_exptl_crystal_size_max           0.20

_exptl_crystal_size_mid           0.20

_exptl_crystal_size_min           0.10

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     1.781

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              1024

_exptl_absorpt_coefficient_mu     8.189

_exptl_absorpt_correction_type    none

_exptl_absorpt_correction_T_min   0.2912

_exptl_absorpt_correction_T_max   0.4948

_exptl_absorpt_process_details    ?



_exptl_special_details

;

 ?

;



_diffrn_ambient_temperature       233(2)

_diffrn_radiation_wavelength      0.71073

_diffrn_radiation_type            MoK\a

_diffrn_radiation_source          'fine-focus sealed tube'

_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device_type   'CCD area detector'

_diffrn_measurement_method        'phi and omega scans'

_diffrn_detector_area_resol_mean  ?

_diffrn_standards_number          ?

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         ?

_diffrn_reflns_number             9798

_diffrn_reflns_av_R_equivalents   0.0367

_diffrn_reflns_av_sigmaI/netI     0.0427

_diffrn_reflns_limit_h_min        -11

_diffrn_reflns_limit_h_max        13

_diffrn_reflns_limit_k_min        -13

_diffrn_reflns_limit_k_max        13

_diffrn_reflns_limit_l_min        -12

_diffrn_reflns_limit_l_max        25

_diffrn_reflns_theta_min          2.12

_diffrn_reflns_theta_max          28.21

_reflns_number_total              4224

_reflns_number_gt                 3216

_reflns_threshold_expression      >2sigma(I)



_computing_data_collection        'Bruker SMART'

_computing_cell_refinement        'Bruker SMART'

_computing_data_reduction         'Bruker SHELXTL'

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics     'Bruker SHELXTL'

_computing_publication_material   'Bruker SHELXTL'



_refine_special_details

;

 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F^2^, conventional R-factors R are based

 on F, with F set to zero for negative F^2^. The threshold expression of

 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F^2^ are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef  Fsqd

_refine_ls_matrix_type            full

_refine_ls_weighting_scheme       calc

_refine_ls_weighting_details

 'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary      direct

_atom_sites_solution_secondary    difmap

_atom_sites_solution_hydrogens    geom

_refine_ls_hydrogen_treatment     mixed

_refine_ls_extinction_method      SHELXL

_refine_ls_extinction_coef        0.00243(17)

_refine_ls_extinction_expression

 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'

_refine_ls_number_reflns          4224

_refine_ls_number_parameters      237

_refine_ls_number_restraints      0

_refine_ls_R_factor_all           0.0545

_refine_ls_R_factor_gt            0.0375

_refine_ls_wR_factor_ref          0.0897

_refine_ls_wR_factor_gt           0.0849

_refine_ls_goodness_of_fit_ref    1.086

_refine_ls_restrained_S_all       1.086

_refine_ls_shift/su_max           0.003

_refine_ls_shift/su_mean          0.000



loop_

 _atom_site_label

 _atom_site_type_symbol

 _atom_site_fract_x

 _atom_site_fract_y

 _atom_site_fract_z

 _atom_site_U_iso_or_equiv

 _atom_site_adp_type

 _atom_site_occupancy

 _atom_site_symmetry_multiplicity

 _atom_site_calc_flag

 _atom_site_refinement_flags

 _atom_site_disorder_assembly

 _atom_site_disorder_group

Tl Tl 0.74925(2) 0.009703(19) 0.225524(12) 0.04337(11) Uani 1 1 d . . .

B B 0.9900(6) 0.1860(5) 0.3579(3) 0.0293(12) Uani 1 1 d . . .

N11 N 1.0270(4) 0.0397(4) 0.3549(2) 0.0310(9) Uani 1 1 d . . .

N12 N 0.9639(4) -0.0454(4) 0.3060(2) 0.0354(10) Uani 1 1 d . . .

N21 N 0.8530(4) 0.2029(4) 0.3776(2) 0.0337(10) Uani 1 1 d . . .

N22 N 0.7404(4) 0.1538(4) 0.3367(2) 0.0397(11) Uani 1 1 d . . .

N31 N 1.0004(4) 0.2546(4) 0.2869(2) 0.0278(9) Uani 1 1 d . . .

N32 N 0.9208(4) 0.2134(4) 0.2252(2) 0.0310(9) Uani 1 1 d . . .

C11 C 1.0244(6) -0.1587(5) 0.3197(3) 0.0433(14) Uani 1 1 d . . .

H11A H 1.0009 -0.2354 0.2936 0.052 Uiso 1 1 calc R . .

C12 C 1.1259(6) -0.1496(5) 0.3770(4) 0.0528(16) Uani 1 1 d . . .

H12A H 1.1837 -0.2158 0.3969 0.063 Uiso 1 1 calc R . .

C13 C 1.1240(6) -0.0218(5) 0.3987(4) 0.0447(14) Uani 1 1 d . . .

H13A H 1.1809 0.0158 0.4374 0.054 Uiso 1 1 calc R . .

C21 C 0.6419(6) 0.1937(6) 0.3689(3) 0.0472(15) Uani 1 1 d . . .

H21A H 0.5528 0.1732 0.3529 0.057 Uiso 1 1 calc R . .

C22 C 0.6864(7) 0.2688(6) 0.4287(4) 0.0560(17) Uani 1 1 d . . .

H22A H 0.6364 0.3089 0.4598 0.067 Uiso 1 1 calc R . .

C23 C 0.8207(7) 0.2714(5) 0.4322(3) 0.0487(15) Uani 1 1 d . . .

H23A H 0.8806 0.3147 0.4674 0.058 Uiso 1 1 calc R . .

C31 C 0.9491(5) 0.2867(4) 0.1714(3) 0.0293(11) Uani 1 1 d . . .

C32 C 1.0461(5) 0.3771(4) 0.1982(3) 0.0310(11) Uani 1 1 d . . .

H32A H 1.0826 0.4404 0.1716 0.037 Uiso 1 1 calc R . .

C33 C 1.0785(5) 0.3559(4) 0.2717(3) 0.0280(10) Uani 1 1 d . . .

C41 C 1.1835(5) 0.4245(4) 0.3246(3) 0.0304(11) Uani 1 1 d . . .

C42 C 1.2423(5) 0.5345(5) 0.2840(3) 0.0439(14) Uani 1 1 d . . .

H42A H 1.2823 0.4973 0.2458 0.066 Uiso 1 1 calc R . .

H42B H 1.3086 0.5811 0.3170 0.066 Uiso 1 1 calc R . .

H42C H 1.1728 0.5941 0.2638 0.066 Uiso 1 1 calc R . .

C43 C 1.2966(5) 0.3302(5) 0.3525(3) 0.0402(13) Uani 1 1 d . . .

H43A H 1.2636 0.2603 0.3789 0.060 Uiso 1 1 calc R . .

H43B H 1.3656 0.3765 0.3838 0.060 Uiso 1 1 calc R . .

H43C H 1.3318 0.2944 0.3122 0.060 Uiso 1 1 calc R . .

C44 C 1.1297(6) 0.4870(4) 0.3869(3) 0.0401(13) Uani 1 1 d . . .

H44A H 1.0597 0.5472 0.3683 0.060 Uiso 1 1 calc R . .

H44B H 1.1999 0.5336 0.4173 0.060 Uiso 1 1 calc R . .

H44C H 1.0954 0.4200 0.4148 0.060 Uiso 1 1 calc R . .

C51 C 0.8851(5) 0.2648(5) 0.0936(3) 0.0334(11) Uani 1 1 d . . .

C52 C 0.7349(6) 0.2805(6) 0.0845(3) 0.0521(16) Uani 1 1 d . . .

H52A H 0.7010 0.2256 0.1189 0.078 Uiso 1 1 calc R . .

H52B H 0.6952 0.2553 0.0362 0.078 Uiso 1 1 calc R . .

H52C H 0.7136 0.3706 0.0926 0.078 Uiso 1 1 calc R . .

C53 C 0.9218(6) 0.1278(5) 0.0708(3) 0.0503(15) Uani 1 1 d . . .

H53A H 1.0166 0.1219 0.0740 0.075 Uiso 1 1 calc R . .

H53B H 0.8795 0.1116 0.0218 0.075 Uiso 1 1 calc R . .

H53C H 0.8926 0.0637 0.1023 0.075 Uiso 1 1 calc R . .

C54 C 0.9365(6) 0.3648(5) 0.0452(3) 0.0473(15) Uani 1 1 d . . .

H54A H 0.9110 0.4514 0.0578 0.071 Uiso 1 1 calc R . .

H54B H 0.8994 0.3471 -0.0045 0.071 Uiso 1 1 calc R . .

H54C H 1.0318 0.3594 0.0515 0.071 Uiso 1 1 calc R . .

H1 H 1.059(4) 0.231(4) 0.398(2) 0.017(11) Uiso 1 1 d . . .



loop_

 _atom_site_aniso_label

 _atom_site_aniso_U_11

 _atom_site_aniso_U_22

 _atom_site_aniso_U_33

 _atom_site_aniso_U_23

 _atom_site_aniso_U_13

 _atom_site_aniso_U_12

Tl 0.04123(15) 0.04228(15) 0.04556(16) -0.00396(10) 0.00440(10) -0.00823(9)

B 0.039(3) 0.021(3) 0.028(3) 0.001(2) 0.004(3) 0.000(2)

N11 0.034(2) 0.0231(19) 0.035(2) 0.0022(17) 0.0048(19) -0.0020(16)

N12 0.042(3) 0.025(2) 0.039(3) -0.0005(18) 0.007(2) 0.0010(18)

N21 0.043(3) 0.025(2) 0.036(2) 0.0031(17) 0.015(2) 0.0035(18)

N22 0.034(2) 0.047(3) 0.040(3) -0.003(2) 0.010(2) 0.000(2)

N31 0.031(2) 0.025(2) 0.029(2) -0.0005(17) 0.0072(17) -0.0024(16)

N32 0.035(2) 0.029(2) 0.028(2) 0.0007(16) 0.0030(19) -0.0036(17)

C11 0.046(3) 0.027(3) 0.061(4) 0.002(2) 0.022(3) 0.002(2)

C12 0.055(4) 0.029(3) 0.076(5) 0.011(3) 0.016(4) 0.009(3)

C13 0.051(3) 0.031(3) 0.050(4) 0.008(2) 0.002(3) 0.004(2)

C21 0.038(3) 0.047(3) 0.059(4) 0.012(3) 0.019(3) 0.010(3)

C22 0.063(5) 0.048(3) 0.070(4) 0.001(3) 0.046(4) 0.009(3)

C23 0.067(4) 0.042(3) 0.043(3) -0.003(3) 0.026(3) -0.005(3)

C31 0.031(3) 0.029(2) 0.029(3) 0.0000(19) 0.009(2) 0.0035(19)

C32 0.037(3) 0.024(2) 0.035(3) 0.0036(19) 0.012(2) -0.0010(19)

C33 0.027(3) 0.021(2) 0.038(3) -0.0014(19) 0.011(2) 0.0002(18)

C41 0.031(3) 0.026(2) 0.034(3) -0.002(2) 0.004(2) -0.0034(19)

C42 0.041(3) 0.032(3) 0.059(4) -0.002(2) 0.009(3) -0.010(2)

C43 0.035(3) 0.035(3) 0.047(3) -0.001(2) -0.001(3) 0.005(2)

C44 0.050(3) 0.028(3) 0.044(3) -0.008(2) 0.013(3) -0.002(2)

C51 0.038(3) 0.032(3) 0.030(3) 0.000(2) 0.008(2) 0.002(2)

C52 0.046(4) 0.068(4) 0.041(3) -0.003(3) 0.001(3) 0.001(3)

C53 0.076(4) 0.038(3) 0.036(3) -0.005(2) 0.006(3) 0.001(3)

C54 0.067(4) 0.043(3) 0.032(3) 0.001(2) 0.009(3) -0.009(3)



_geom_special_details

;

 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.

;



loop_

 _geom_bond_atom_site_label_1

 _geom_bond_atom_site_label_2

 _geom_bond_distance

 _geom_bond_site_symmetry_2

 _geom_bond_publ_flag

Tl N12 2.526(4) . ?

Tl N22 2.588(4) . ?

Tl N32 2.741(4) . ?

B N21 1.529(7) . ?

B N31 1.537(6) . ?

B N11 1.556(6) . ?

N11 C13 1.343(7) . ?

N11 N12 1.357(6) . ?

N12 C11 1.326(6) . ?

N21 C23 1.338(7) . ?

N21 N22 1.376(6) . ?

N22 C21 1.333(7) . ?

N31 N32 1.374(5) . ?

N31 C33 1.376(6) . ?

N32 C31 1.337(6) . ?

C11 C12 1.375(9) . ?

C12 C13 1.378(7) . ?

C21 C22 1.383(9) . ?

C22 C23 1.374(9) . ?

C31 C32 1.395(7) . ?

C31 C51 1.524(7) . ?

C32 C33 1.390(7) . ?

C33 C41 1.518(6) . ?

C41 C44 1.527(7) . ?

C41 C43 1.538(7) . ?

C41 C42 1.548(7) . ?

C51 C54 1.531(7) . ?

C51 C52 1.535(8) . ?

C51 C53 1.539(7) . ?



loop_

 _geom_angle_atom_site_label_1

 _geom_angle_atom_site_label_2

 _geom_angle_atom_site_label_3

 _geom_angle

 _geom_angle_site_symmetry_1

 _geom_angle_site_symmetry_3

 _geom_angle_publ_flag

N12 Tl N22 77.69(14) . . ?

N12 Tl N32 71.00(13) . . ?

N22 Tl N32 71.09(13) . . ?

N21 B N31 111.4(4) . . ?

N21 B N11 111.1(4) . . ?

N31 B N11 111.0(4) . . ?

C13 N11 N12 109.7(4) . . ?

C13 N11 B 126.4(4) . . ?

N12 N11 B 123.9(4) . . ?

C11 N12 N11 106.2(5) . . ?

C11 N12 Tl 130.5(4) . . ?

N11 N12 Tl 122.3(3) . . ?

C23 N21 N22 109.3(5) . . ?

C23 N21 B 127.5(5) . . ?

N22 N21 B 123.1(4) . . ?

C21 N22 N21 105.4(5) . . ?

C21 N22 Tl 133.0(4) . . ?

N21 N22 Tl 121.6(3) . . ?

N32 N31 C33 110.0(4) . . ?

N32 N31 B 118.7(4) . . ?

C33 N31 B 131.3(4) . . ?

C31 N32 N31 107.2(4) . . ?

C31 N32 Tl 131.0(3) . . ?

N31 N32 Tl 121.7(3) . . ?

N12 C11 C12 111.3(5) . . ?

C11 C12 C13 104.6(5) . . ?

N11 C13 C12 108.2(6) . . ?

N22 C21 C22 111.9(6) . . ?

C23 C22 C21 103.9(5) . . ?

N21 C23 C22 109.5(6) . . ?

N32 C31 C32 109.5(4) . . ?

N32 C31 C51 122.4(4) . . ?

C32 C31 C51 128.0(4) . . ?

C33 C32 C31 107.1(4) . . ?

N31 C33 C32 106.1(4) . . ?

N31 C33 C41 126.2(4) . . ?

C32 C33 C41 127.6(4) . . ?

C33 C41 C44 113.2(4) . . ?

C33 C41 C43 110.2(4) . . ?

C44 C41 C43 110.7(4) . . ?

C33 C41 C42 107.9(4) . . ?

C44 C41 C42 107.4(4) . . ?

C43 C41 C42 107.1(4) . . ?

C31 C51 C54 110.0(4) . . ?

C31 C51 C52 110.8(4) . . ?

C54 C51 C52 107.8(5) . . ?

C31 C51 C53 108.6(4) . . ?

C54 C51 C53 108.7(4) . . ?

C52 C51 C53 110.9(5) . . ?



_diffrn_measured_fraction_theta_max    0.865

_diffrn_reflns_theta_full              28.21

_diffrn_measured_fraction_theta_full   0.865

_refine_diff_density_max    1.637

_refine_diff_density_min   -1.897

_refine_diff_density_rms    0.156