# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1879




data_1    
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C41 H50 Cl3 N9 O16 Tl' 
_chemical_formula_weight          1235.62 
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.072(14) 
_cell_length_b                    13.025(17) 
_cell_length_c                    17.76(2) 
_cell_angle_alpha                 89.353(10) 
_cell_angle_beta                  72.936(10) 
_cell_angle_gamma                 70.987(10) 
_cell_volume                      2514(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     all
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.633 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1238 
_exptl_absorpt_coefficient_mu     3.448 
_exptl_absorpt_correction_type    'DIFABS(Walker and Stuart, 1983)'
_exptl_absorpt_correction_T_min   0.389
_exptl_absorpt_correction_T_max   1.000
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Marresearch Image Plate'
_diffrn_measurement_method
  '95 frames at 2^o intervals, counting time 2 min.'

_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          all
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7935 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0520 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.46 
_diffrn_reflns_theta_max          24.98 
_reflns_number_total              7935 
_reflns_number_gt                 5785 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'XDS (Kabsch, 1991)'
_computing_cell_refinement        XDS
_computing_data_reduction         XDS
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'PLATON(Spek,1994)'

_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 w=1/[\s^2^(Fo^2^)+(0.1275P)^2^+5.5443P] 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        0.0076(12) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7935 
_refine_ls_number_parameters      643 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1166 
_refine_ls_R_factor_gt            0.0782 
_refine_ls_wR_factor_ref          0.2180 
_refine_ls_wR_factor_gt           0.1962 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.063 
_refine_ls_shift/su_max           0.005 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Tl1 Tl 0.18190(5) 0.04577(4) 0.31372(3) 0.0526(2) Uani 0.5881(6) d P . . 
Tl2 Tl 0.32308(7) -0.20381(6) 0.29126(5) 0.0526(2) Uani 0.4119(6) d P . . 
Cl1 Cl 0.1640(3) 0.3832(2) 0.56699(18) 0.0804(8) Uani 1 d . . . 
O11 O 0.211(3) 0.4247(15) 0.5028(9) 0.267(12) Uani 1 d . . . 
O12 O 0.0667(15) 0.354(2) 0.5560(9) 0.265(12) Uani 1 d . . . 
O13 O 0.1177(17) 0.4425(11) 0.6401(7) 0.179(6) Uani 1 d . . . 
O14 O 0.2298(16) 0.2849(10) 0.5746(14) 0.227(9) Uani 1 d . . . 
Cl2 Cl 0.2932(4) 0.4028(2) 0.10383(19) 0.0960(10) Uani 1 d . . . 
O21 O 0.253(2) 0.3279(16) 0.0897(13) 0.282(14) Uani 1 d . . . 
O22 O 0.3564(17) 0.4390(10) 0.0442(8) 0.200(8) Uani 1 d . . . 
O23 O 0.2177(12) 0.4825(9) 0.1625(7) 0.154(5) Uani 1 d . . . 
O24 O 0.372(3) 0.336(2) 0.132(2) 0.362(19) Uani 1 d . . . 
Cl3 Cl 0.6848(4) 0.2453(3) 0.2595(3) 0.1217(14) Uani 1 d . . . 
O31 O 0.5656(10) 0.2786(11) 0.3021(15) 0.253(12) Uani 1 d . . . 
O32 O 0.7350(16) 0.3239(11) 0.2241(10) 0.180(6) Uani 1 d . . . 
O33 O 0.7195(17) 0.1590(12) 0.1982(11) 0.202(7) Uani 1 d . . . 
O34 O 0.7602(14) 0.1923(17) 0.3046(10) 0.197(7) Uani 1 d . . . 
N200 N 0.4449(8) -0.4167(7) 0.2711(5) 0.076(2) Uani 1 d . . . 
N100 N 0.0606(7) 0.2620(5) 0.3377(5) 0.0573(18) Uani 1 d . . . 
C1A C -0.0310(8) 0.2821(7) 0.4158(6) 0.061(2) Uani 1 d . . . 
H1A1 H -0.1054 0.3397 0.4146 0.073 Uiso 1 calc R . . 
H1A2 H 0.0002 0.3066 0.4541 0.073 Uiso 1 calc R . . 
C2A C -0.0613(8) 0.1824(7) 0.4409(6) 0.062(2) Uani 1 d . . . 
H2A1 H -0.1221 0.1986 0.4929 0.075 Uiso 1 calc R . . 
H2A2 H -0.0960 0.1595 0.4041 0.075 Uiso 1 calc R . . 
N3A N 0.0482(7) 0.0954(5) 0.4435(5) 0.0555(18) Uani 1 d . . . 
C4A C 0.0867(8) 0.0919(7) 0.5054(6) 0.058(2) Uani 1 d . . . 
H4A H 0.0331 0.1391 0.5495 0.070 Uiso 1 calc R . . 
C5A C 0.2007(8) 0.0244(7) 0.5127(5) 0.053(2) Uani 1 d . . . 
C6A C 0.2284(10) 0.0450(7) 0.5793(6) 0.063(2) Uani 1 d . . . 
H6A H 0.1693 0.0983 0.6181 0.075 Uiso 1 calc R . . 
C7A C 0.3393(10) -0.0093(8) 0.5917(6) 0.066(3) Uani 1 d . . . 
C8A C 0.4214(10) -0.0911(8) 0.5341(6) 0.069(3) Uani 1 d . . . 
H8A H 0.4966 -0.1305 0.5411 0.083 Uiso 1 calc R . . 
C9A C 0.3981(9) -0.1178(7) 0.4664(6) 0.065(2) Uani 1 d . . . 
C10A C 0.2852(9) -0.0579(7) 0.4536(5) 0.059(2) Uani 1 d . . . 
O11A O 0.2607(8) -0.0816(5) 0.3910(4) 0.084(2) Uani 1 d . . . 
C12A C 0.4896(10) -0.2043(8) 0.4133(7) 0.074(3) Uani 1 d . . . 
H12A H 0.5580 -0.2417 0.4289 0.089 Uiso 1 calc R . . 
N13A N 0.4889(8) -0.2369(7) 0.3457(5) 0.073(2) Uani 1 d . . . 
C14A C 0.5863(10) -0.3325(9) 0.2986(7) 0.083(3) Uani 1 d . . . 
H14A H 0.6584 -0.3477 0.3162 0.100 Uiso 1 calc R . . 
H14B H 0.6089 -0.3177 0.2436 0.100 Uiso 1 calc R . . 
C15A C 0.5446(11) -0.4313(8) 0.3060(7) 0.084(3) Uani 1 d . . . 
H15A H 0.6138 -0.4955 0.2795 0.101 Uiso 1 calc R . . 
H15B H 0.5164 -0.4429 0.3614 0.101 Uiso 1 calc R . . 
C16A C 0.3686(12) 0.0150(10) 0.6651(7) 0.087(3) Uani 1 d . . . 
H16A H 0.3543 -0.0370 0.7022 0.104 Uiso 1 calc R . . 
H16B H 0.3167 0.0872 0.6886 0.104 Uiso 1 calc R . . 
H16C H 0.4533 0.0103 0.6513 0.104 Uiso 1 calc R . . 
C1B C 0.0021(10) 0.2863(7) 0.2754(6) 0.068(3) Uani 1 d . . . 
H1B1 H -0.0051 0.3601 0.2619 0.082 Uiso 1 calc R . . 
H1B2 H -0.0802 0.2824 0.2948 0.082 Uiso 1 calc R . . 
C2B C 0.0746(11) 0.2077(8) 0.2022(6) 0.070(3) Uani 1 d . . . 
H2B1 H 0.0369 0.2297 0.1607 0.084 Uiso 1 calc R . . 
H2B2 H 0.1579 0.2097 0.1836 0.084 Uiso 1 calc R . . 
N3B N 0.0784(7) 0.0959(6) 0.2193(4) 0.0579(18) Uani 1 d . . . 
C4B C 0.0169(9) 0.0518(7) 0.1935(5) 0.057(2) Uani 1 d . . . 
H4B H -0.0273 0.0921 0.1618 0.068 Uiso 1 calc R . . 
C5B C 0.0078(8) -0.0529(7) 0.2075(6) 0.057(2) Uani 1 d . . . 
C6B C -0.0657(10) -0.0848(8) 0.1718(6) 0.068(3) Uani 1 d . . . 
H6B H -0.1050 -0.0368 0.1410 0.082 Uiso 1 calc R . . 
C7B C -0.0828(10) -0.1862(8) 0.1802(7) 0.069(3) Uani 1 d . . . 
C8B C -0.0252(9) -0.2535(8) 0.2245(6) 0.064(2) Uani 1 d . . . 
H8B H -0.0371 -0.3204 0.2315 0.077 Uiso 1 calc R . . 
C9B C 0.0518(8) -0.2285(6) 0.2607(5) 0.052(2) Uani 1 d . . . 
C10B C 0.0670(8) -0.1236(7) 0.2551(5) 0.055(2) Uani 1 d . . . 
O11B O 0.1319(6) -0.0992(5) 0.2922(4) 0.0710(18) Uani 1 d . . . 
C12B C 0.1108(9) -0.3095(7) 0.3035(5) 0.057(2) Uani 1 d . . . 
H12B H 0.0923 -0.3736 0.3072 0.069 Uiso 1 calc R . . 
N13B N 0.1886(7) -0.3010(6) 0.3379(4) 0.0585(19) Uani 1 d . . . 
C14B C 0.2544(10) -0.3953(8) 0.3727(6) 0.073(3) Uani 1 d . . . 
H14C H 0.1988 -0.4332 0.3991 0.087 Uiso 1 calc R . . 
H14D H 0.2846 -0.3709 0.4116 0.087 Uiso 1 calc R . . 
C15B C 0.3590(11) -0.4701(8) 0.3095(7) 0.076(3) Uani 1 d . . . 
H15C H 0.4005 -0.5338 0.3321 0.091 Uiso 1 calc R . . 
H15D H 0.3283 -0.4944 0.2708 0.091 Uiso 1 calc R . . 
C16B C -0.1711(13) -0.2106(11) 0.1436(8) 0.097(4) Uani 1 d . . . 
H16D H -0.1917 -0.2718 0.1664 0.116 Uiso 1 calc R . . 
H16E H -0.1330 -0.2276 0.0876 0.116 Uiso 1 calc R . . 
H16F H -0.2446 -0.1481 0.1537 0.116 Uiso 1 calc R . . 
C1C C 0.1502(9) 0.3141(7) 0.3316(6) 0.064(2) Uani 1 d . . . 
H1C1 H 0.1134 0.3800 0.3676 0.077 Uiso 1 calc R . . 
H1C2 H 0.1751 0.3350 0.2783 0.077 Uiso 1 calc R . . 
C2C C 0.2628(8) 0.2403(7) 0.3508(6) 0.059(2) Uani 1 d . . . 
H2C1 H 0.3204 0.2788 0.3474 0.071 Uiso 1 calc R . . 
H2C2 H 0.2387 0.2201 0.4043 0.071 Uiso 1 calc R . . 
N3C N 0.3212(7) 0.1433(6) 0.2959(5) 0.0569(18) Uani 1 d . . . 
C4C C 0.4116(9) 0.1373(7) 0.2362(6) 0.058(2) Uani 1 d . . . 
H4C H 0.4418 0.1950 0.2324 0.070 Uiso 1 calc R . . 
C5C C 0.4724(8) 0.0513(7) 0.1739(5) 0.052(2) Uani 1 d . . . 
C6C C 0.5664(8) 0.0641(8) 0.1104(6) 0.060(2) Uani 1 d . . . 
H6C H 0.5848 0.1279 0.1119 0.073 Uiso 1 calc R . . 
C7C C 0.6340(9) -0.0117(8) 0.0453(6) 0.063(2) Uani 1 d . . . 
C8C C 0.6029(9) -0.1041(8) 0.0460(6) 0.062(2) Uani 1 d . . . 
H8C H 0.6462 -0.1564 0.0030 0.075 Uiso 1 calc R . . 
C9C C 0.5124(8) -0.1254(7) 0.1054(6) 0.059(2) Uani 1 d . . . 
C10C C 0.4443(8) -0.0444(7) 0.1715(5) 0.058(2) Uani 1 d . . . 
O11C O 0.3578(6) -0.0623(6) 0.2287(5) 0.081(2) Uani 1 d . . . 
C12C C 0.4913(9) -0.2263(8) 0.1006(6) 0.067(3) Uani 1 d . . . 
H12C H 0.5370 -0.2718 0.0542 0.080 Uiso 1 calc R . . 
N13C N 0.4177(7) -0.2619(6) 0.1519(5) 0.066(2) Uani 1 d . . . 
C14C C 0.4182(10) -0.3731(7) 0.1403(6) 0.068(3) Uani 1 d . . . 
H14E H 0.4510 -0.3982 0.0845 0.082 Uiso 1 calc R . . 
H14F H 0.3348 -0.3746 0.1596 0.082 Uiso 1 calc R . . 
C15C C 0.4955(11) -0.4453(8) 0.1843(7) 0.078(3) Uani 1 d . . . 
H15E H 0.5026 -0.5202 0.1728 0.093 Uiso 1 calc R . . 
H15F H 0.5776 -0.4405 0.1661 0.093 Uiso 1 calc R . . 
C16C C 0.7333(11) 0.0054(11) -0.0204(7) 0.089(3) Uani 1 d . . . 
H16G H 0.7310 -0.0219 -0.0697 0.106 Uiso 1 calc R . . 
H16H H 0.8115 -0.0328 -0.0131 0.106 Uiso 1 calc R . . 
H16I H 0.7216 0.0819 -0.0209 0.106 Uiso 1 calc R . . 
N300 N -0.052(3) 0.171(2) 0.0341(14) 0.238(13) Uani 1 d . . . 
C301 C -0.134(3) 0.234(2) 0.0259(12) 0.170(9) Uani 1 d . . . 
C302 C -0.239(2) 0.3064(18) 0.0140(16) 0.208(12) Uani 1 d . . . 
H30A H -0.2539 0.3779 0.0369 0.0535(3) Uiso 1 calc R . . 
H30B H -0.3082 0.2835 0.0385 0.0535(3) Uiso 1 calc R . . 
H30C H -0.2279 0.3083 -0.0417 0.0535(3) Uiso 1 calc R . . 
O400 O 0.637(2) 0.3574(17) 0.4684(13) 0.125(7) Uiso 0.50 d P . . 
O401 O -0.156(6) -0.493(5) 0.152(4) 0.18(2) Uiso 0.25 d P . . 
O402 O 0.427(6) 0.450(5) 0.507(4) 0.168(19) Uiso 0.25 d P . . 
 
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 
Tl1 0.0535(3) 0.0514(3) 0.0518(3) 0.00360(18) -0.0141(2) -0.0180(2) 
Tl2 0.0535(3) 0.0514(3) 0.0518(3) 0.00360(18) -0.0141(2) -0.0180(2) 
Cl1 0.0801(18) 0.0748(17) 0.0813(19) 0.0084(13) -0.0335(15) -0.0117(13) 
O11 0.52(4) 0.199(15) 0.110(10) 0.043(10) -0.042(17) -0.21(2) 
O12 0.162(13) 0.58(4) 0.117(11) 0.037(16) -0.058(10) -0.19(2) 
O13 0.290(19) 0.144(10) 0.098(8) -0.025(7) -0.018(10) -0.103(11) 
O14 0.213(15) 0.075(7) 0.40(3) 0.061(11) -0.126(17) -0.032(9) 
Cl2 0.141(3) 0.0659(16) 0.0779(19) 0.0092(14) -0.014(2) -0.0478(18) 
O21 0.36(3) 0.203(16) 0.26(2) -0.086(15) 0.08(2) -0.23(2) 
O22 0.316(19) 0.117(9) 0.113(9) -0.012(7) 0.063(11) -0.118(11) 
O23 0.175(11) 0.127(9) 0.121(9) -0.038(7) 0.025(8) -0.062(8) 
O24 0.36(4) 0.24(3) 0.43(4) 0.14(3) -0.19(3) 0.03(2) 
Cl3 0.096(3) 0.077(2) 0.194(5) 0.008(2) -0.057(3) -0.0200(18) 
O31 0.065(7) 0.139(11) 0.52(3) -0.069(15) -0.090(12) 0.016(7) 
O32 0.224(16) 0.137(11) 0.192(14) 0.023(10) -0.068(13) -0.076(11) 
O33 0.218(16) 0.140(11) 0.226(17) -0.050(11) -0.043(13) -0.053(11) 
O34 0.160(12) 0.31(2) 0.189(14) 0.094(14) -0.097(12) -0.133(13) 
N200 0.075(6) 0.066(5) 0.066(5) -0.004(4) -0.019(5) 0.002(4) 
N100 0.058(4) 0.043(4) 0.075(5) 0.012(3) -0.024(4) -0.021(3) 
C1A 0.051(5) 0.050(5) 0.071(6) 0.008(4) -0.011(5) -0.011(4) 
C2A 0.052(5) 0.061(5) 0.062(6) -0.002(4) -0.005(5) -0.014(4) 
N3A 0.056(4) 0.046(4) 0.057(5) 0.007(3) -0.011(4) -0.014(3) 
C4A 0.060(5) 0.051(5) 0.053(5) 0.007(4) 0.001(5) -0.021(4) 
C5A 0.065(5) 0.051(5) 0.050(5) 0.011(4) -0.017(4) -0.027(4) 
C6A 0.076(6) 0.058(5) 0.055(6) 0.012(4) -0.017(5) -0.027(5) 
C7A 0.088(7) 0.069(6) 0.050(5) 0.006(4) -0.024(5) -0.034(5) 
C8A 0.081(7) 0.069(6) 0.066(6) 0.020(5) -0.039(6) -0.023(5) 
C9A 0.074(6) 0.055(5) 0.056(6) 0.004(4) -0.014(5) -0.014(5) 
C10A 0.076(6) 0.045(5) 0.056(5) 0.014(4) -0.029(5) -0.012(4) 
O11A 0.130(7) 0.060(4) 0.069(5) -0.001(3) -0.053(5) -0.020(4) 
C12A 0.068(6) 0.068(6) 0.076(7) 0.007(5) -0.026(6) -0.006(5) 
N13A 0.064(5) 0.067(5) 0.074(6) 0.000(4) -0.021(5) -0.002(4) 
C14A 0.057(6) 0.081(7) 0.095(8) -0.014(6) -0.031(6) 0.006(5) 
C15A 0.082(7) 0.060(6) 0.095(8) -0.012(5) -0.046(7) 0.013(5) 
C16A 0.102(9) 0.101(9) 0.070(7) 0.008(6) -0.035(7) -0.042(7) 
C1B 0.087(7) 0.038(4) 0.086(7) 0.016(4) -0.040(6) -0.016(4) 
C2B 0.090(7) 0.061(6) 0.070(6) 0.020(5) -0.033(6) -0.032(5) 
N3B 0.063(4) 0.057(4) 0.058(5) 0.021(3) -0.016(4) -0.030(4) 
C4B 0.065(5) 0.056(5) 0.053(5) 0.011(4) -0.021(5) -0.021(4) 
C5B 0.055(5) 0.053(5) 0.067(6) 0.013(4) -0.021(5) -0.021(4) 
C6B 0.084(7) 0.065(6) 0.069(6) 0.017(4) -0.040(6) -0.028(5) 
C7B 0.070(6) 0.069(6) 0.079(7) 0.005(5) -0.036(6) -0.023(5) 
C8B 0.074(6) 0.061(6) 0.070(6) 0.006(4) -0.025(5) -0.036(5) 
C9B 0.057(5) 0.046(4) 0.050(5) 0.005(3) -0.014(4) -0.015(4) 
C10B 0.050(5) 0.055(5) 0.057(5) 0.001(4) -0.015(4) -0.014(4) 
O11B 0.061(4) 0.062(4) 0.103(5) -0.004(3) -0.046(4) -0.018(3) 
C12B 0.063(6) 0.049(5) 0.054(5) 0.006(4) -0.012(5) -0.019(4) 
N13B 0.063(5) 0.048(4) 0.055(4) 0.008(3) -0.013(4) -0.010(3) 
C14B 0.077(7) 0.058(6) 0.070(7) 0.012(4) -0.026(6) -0.003(5) 
C15B 0.090(7) 0.047(5) 0.081(7) 0.020(5) -0.033(6) -0.005(5) 
C16B 0.110(10) 0.110(9) 0.109(10) 0.017(7) -0.064(9) -0.062(8) 
C1C 0.070(6) 0.056(5) 0.066(6) 0.001(4) -0.008(5) -0.031(5) 
C2C 0.060(5) 0.053(5) 0.067(6) -0.002(4) -0.017(5) -0.024(4) 
N3C 0.059(4) 0.051(4) 0.058(5) 0.002(3) -0.013(4) -0.019(3) 
C4C 0.058(5) 0.054(5) 0.067(6) 0.011(4) -0.026(5) -0.017(4) 
C5C 0.050(5) 0.054(5) 0.049(5) 0.011(4) -0.012(4) -0.017(4) 
C6C 0.049(5) 0.067(6) 0.069(6) 0.017(4) -0.028(5) -0.016(4) 
C7C 0.054(5) 0.085(7) 0.055(6) 0.017(5) -0.024(5) -0.023(5) 
C8C 0.057(5) 0.073(6) 0.053(6) -0.001(4) -0.015(5) -0.017(5) 
C9C 0.049(5) 0.058(5) 0.062(6) 0.000(4) -0.016(5) -0.010(4) 
C10C 0.046(5) 0.065(6) 0.050(5) 0.006(4) -0.008(4) -0.009(4) 
O11C 0.057(4) 0.071(4) 0.089(5) 0.018(4) 0.003(4) -0.010(3) 
C12C 0.067(6) 0.074(6) 0.066(6) -0.002(5) -0.030(5) -0.022(5) 
N13C 0.062(5) 0.059(5) 0.076(6) -0.003(4) -0.014(4) -0.025(4) 
C14C 0.076(6) 0.054(5) 0.072(6) -0.003(4) -0.024(5) -0.019(5) 
C15C 0.082(7) 0.059(6) 0.081(7) -0.005(5) -0.014(6) -0.019(5) 
C16C 0.082(7) 0.110(9) 0.067(7) 0.012(6) -0.007(6) -0.037(7) 
N300 0.25(3) 0.25(3) 0.181(19) 0.062(17) -0.129(19) 0.01(2) 
C301 0.24(3) 0.155(19) 0.116(15) 0.053(13) -0.078(18) -0.055(19) 
C302 0.29(3) 0.155(19) 0.27(3) 0.09(2) -0.19(3) -0.10(2) 
 
_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 
Tl1 O11B 2.230(7) . ? 
Tl1 O11C 2.234(7) . ? 
Tl1 O11A 2.287(7) . ? 
Tl1 N3B 2.339(8) . ? 
Tl1 N3A 2.346(8) . ? 
Tl1 N3C 2.369(8) . ? 
Tl1 N100 2.689(7) . ? 
Tl1 Tl2 3.107(4) . ? 
Tl2 O11A 2.178(7) . ? 
Tl2 O11C 2.234(7) . ? 
Tl2 O11B 2.261(7) . ? 
Tl2 N13B 2.335(8) . ? 
Tl2 N13A 2.386(9) . ? 
Tl2 N13C 2.414(9) . ? 
Tl2 N200 2.653(9) . ? 
Cl1 O14 1.298(12) . ? 
Cl1 O11 1.313(14) . ? 
Cl1 O13 1.382(11) . ? 
Cl1 O12 1.411(16) . ? 
Cl2 O21 1.275(13) . ? 
Cl2 O24 1.29(2) . ? 
Cl2 O22 1.294(11) . ? 
Cl2 O23 1.359(10) . ? 
Cl3 O31 1.339(14) . ? 
Cl3 O34 1.398(15) . ? 
Cl3 O32 1.407(15) . ? 
Cl3 O33 1.441(15) . ? 
N200 C15B 1.438(15) . ? 
N200 C15A 1.469(14) . ? 
N200 C15C 1.483(14) . ? 
N100 C1C 1.431(11) . ? 
N100 C1B 1.459(12) . ? 
N100 C1A 1.461(12) . ? 
C1A C2A 1.490(13) . ? 
C2A N3A 1.446(11) . ? 
N3A C4A 1.309(12) . ? 
C4A C5A 1.413(13) . ? 
C5A C6A 1.372(13) . ? 
C5A C10A 1.406(12) . ? 
C6A C7A 1.376(14) . ? 
C7A C8A 1.381(14) . ? 
C7A C16A 1.509(14) . ? 
C8A C9A 1.385(14) . ? 
C9A C12A 1.408(13) . ? 
C9A C10A 1.415(14) . ? 
C10A O11A 1.296(11) . ? 
C12A N13A 1.280(13) . ? 
N13A C14A 1.458(12) . ? 
C14A C15A 1.519(17) . ? 
C1B C2B 1.511(14) . ? 
C2B N3B 1.474(11) . ? 
N3B C4B 1.254(11) . ? 
C4B C5B 1.417(12) . ? 
C5B C6B 1.393(13) . ? 
C5B C10B 1.406(13) . ? 
C6B C7B 1.401(14) . ? 
C7B C8B 1.334(14) . ? 
C7B C16B 1.514(15) . ? 
C8B C9B 1.392(13) . ? 
C9B C12B 1.417(12) . ? 
C9B C10B 1.436(12) . ? 
C10B O11B 1.272(11) . ? 
C12B N13B 1.293(12) . ? 
N13B C14B 1.469(12) . ? 
C14B C15B 1.481(14) . ? 
C1C C2C 1.517(13) . ? 
C2C N3C 1.445(11) . ? 
N3C C4C 1.260(11) . ? 
C4C C5C 1.427(12) . ? 
C5C C10C 1.397(12) . ? 
C5C C6C 1.398(12) . ? 
C6C C7C 1.387(14) . ? 
C7C C8C 1.372(14) . ? 
C7C C16C 1.482(14) . ? 
C8C C9C 1.377(13) . ? 
C9C C12C 1.426(13) . ? 
C9C C10C 1.438(12) . ? 
C10C O11C 1.307(11) . ? 
C12C N13C 1.272(13) . ? 
N13C C14C 1.463(11) . ? 
C14C C15C 1.486(15) . ? 
N300 C301 1.11(3) . ? 
C301 C302 1.38(3) . ? 
 
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 
O11B Tl1 O11C 78.5(3) . . ? 
O11B Tl1 O11A 74.0(3) . . ? 
O11C Tl1 O11A 77.1(3) . . ? 
O11B Tl1 N3B 75.9(3) . . ? 
O11C Tl1 N3B 95.4(3) . . ? 
O11A Tl1 N3B 149.9(3) . . ? 
O11B Tl1 N3A 95.9(3) . . ? 
O11C Tl1 N3A 149.7(3) . . ? 
O11A Tl1 N3A 72.8(3) . . ? 
N3B Tl1 N3A 112.2(3) . . ? 
O11B Tl1 N3C 153.1(3) . . ? 
O11C Tl1 N3C 74.6(3) . . ? 
O11A Tl1 N3C 98.9(3) . . ? 
N3B Tl1 N3C 107.2(3) . . ? 
N3A Tl1 N3C 106.9(3) . . ? 
O11B Tl1 N100 134.2(2) . . ? 
O11C Tl1 N100 134.9(2) . . ? 
O11A Tl1 N100 133.7(2) . . ? 
N3B Tl1 N100 71.4(3) . . ? 
N3A Tl1 N100 69.0(2) . . ? 
N3C Tl1 N100 69.2(2) . . ? 
O11B Tl1 Tl2 46.66(18) . . ? 
O11C Tl1 Tl2 45.95(18) . . ? 
O11A Tl1 Tl2 44.48(17) . . ? 
N3B Tl1 Tl2 110.37(19) . . ? 
N3A Tl1 Tl2 109.63(17) . . ? 
N3C Tl1 Tl2 110.37(19) . . ? 
N100 Tl1 Tl2 178.19(17) . . ? 
O11A Tl2 O11C 79.4(3) . . ? 
O11A Tl2 O11B 75.5(3) . . ? 
O11C Tl2 O11B 77.8(3) . . ? 
O11A Tl2 N13B 100.1(3) . . ? 
O11C Tl2 N13B 147.9(3) . . ? 
O11B Tl2 N13B 71.1(3) . . ? 
O11A Tl2 N13A 73.2(3) . . ? 
O11C Tl2 N13A 94.3(3) . . ? 
O11B Tl2 N13A 148.7(3) . . ? 
N13B Tl2 N13A 116.6(3) . . ? 
O11A Tl2 N13C 150.9(3) . . ? 
O11C Tl2 N13C 71.6(3) . . ? 
O11B Tl2 N13C 100.4(3) . . ? 
N13B Tl2 N13C 105.8(3) . . ? 
N13A Tl2 N13C 105.7(3) . . ? 
O11A Tl2 N200 132.9(3) . . ? 
O11C Tl2 N200 133.6(3) . . ? 
O11B Tl2 N200 134.4(3) . . ? 
N13B Tl2 N200 69.3(3) . . ? 
N13A Tl2 N200 72.0(3) . . ? 
N13C Tl2 N200 70.3(3) . . ? 
O11A Tl2 Tl1 47.36(19) . . ? 
O11C Tl2 Tl1 45.94(18) . . ? 
O11B Tl2 Tl1 45.81(16) . . ? 
N13B Tl2 Tl1 111.11(19) . . ? 
N13A Tl2 Tl1 107.9(2) . . ? 
N13C Tl2 Tl1 109.35(19) . . ? 
N200 Tl2 Tl1 179.6(2) . . ? 
O14 Cl1 O11 114.9(15) . . ? 
O14 Cl1 O13 108.2(13) . . ? 
O11 Cl1 O13 121.0(9) . . ? 
O14 Cl1 O12 95.3(14) . . ? 
O11 Cl1 O12 107.9(14) . . ? 
O13 Cl1 O12 106.0(11) . . ? 
O21 Cl2 O24 91.9(19) . . ? 
O21 Cl2 O22 117.9(12) . . ? 
O24 Cl2 O22 105.8(19) . . ? 
O21 Cl2 O23 117.6(10) . . ? 
O24 Cl2 O23 107.0(18) . . ? 
O22 Cl2 O23 112.8(8) . . ? 
O31 Cl3 O34 111.5(13) . . ? 
O31 Cl3 O32 118.3(10) . . ? 
O34 Cl3 O32 104.8(10) . . ? 
O31 Cl3 O33 114.2(11) . . ? 
O34 Cl3 O33 99.6(12) . . ? 
O32 Cl3 O33 106.4(11) . . ? 
C15B N200 C15A 114.0(9) . . ? 
C15B N200 C15C 113.1(9) . . ? 
C15A N200 C15C 110.5(9) . . ? 
C15B N200 Tl2 107.5(6) . . ? 
C15A N200 Tl2 105.2(6) . . ? 
C15C N200 Tl2 105.8(6) . . ? 
C1C N100 C1B 112.8(8) . . ? 
C1C N100 C1A 113.6(8) . . ? 
C1B N100 C1A 111.2(8) . . ? 
C1C N100 Tl1 107.1(5) . . ? 
C1B N100 Tl1 104.9(5) . . ? 
C1A N100 Tl1 106.5(5) . . ? 
N100 C1A C2A 111.8(7) . . ? 
N3A C2A C1A 110.3(8) . . ? 
C4A N3A C2A 119.9(8) . . ? 
C4A N3A Tl1 123.1(6) . . ? 
C2A N3A Tl1 107.9(6) . . ? 
N3A C4A C5A 127.3(8) . . ? 
C6A C5A C10A 120.6(9) . . ? 
C6A C5A C4A 117.1(9) . . ? 
C10A C5A C4A 122.2(8) . . ? 
C5A C6A C7A 123.3(9) . . ? 
C6A C7A C8A 115.9(9) . . ? 
C6A C7A C16A 122.6(10) . . ? 
C8A C7A C16A 121.5(10) . . ? 
C7A C8A C9A 123.7(10) . . ? 
C8A C9A C12A 117.6(10) . . ? 
C8A C9A C10A 119.3(9) . . ? 
C12A C9A C10A 123.2(9) . . ? 
O11A C10A C5A 122.2(9) . . ? 
O11A C10A C9A 120.6(8) . . ? 
C5A C10A C9A 117.1(8) . . ? 
C10A O11A Tl2 142.9(7) . . ? 
C10A O11A Tl1 123.8(6) . . ? 
Tl2 O11A Tl1 88.2(3) . . ? 
N13A C12A C9A 127.0(10) . . ? 
C12A N13A C14A 121.4(9) . . ? 
C12A N13A Tl2 130.3(7) . . ? 
C14A N13A Tl2 105.6(7) . . ? 
N13A C14A C15A 110.9(10) . . ? 
N200 C15A C14A 111.2(9) . . ? 
N100 C1B C2B 111.7(8) . . ? 
N3B C2B C1B 110.6(8) . . ? 
C4B N3B C2B 120.5(8) . . ? 
C4B N3B Tl1 131.4(6) . . ? 
C2B N3B Tl1 107.2(6) . . ? 
N3B C4B C5B 126.8(9) . . ? 
C6B C5B C10B 119.7(8) . . ? 
C6B C5B C4B 116.4(8) . . ? 
C10B C5B C4B 123.9(8) . . ? 
C5B C6B C7B 122.7(9) . . ? 
C8B C7B C6B 117.4(9) . . ? 
C8B C7B C16B 123.5(10) . . ? 
C6B C7B C16B 118.9(10) . . ? 
C7B C8B C9B 123.3(9) . . ? 
C8B C9B C12B 117.2(8) . . ? 
C8B C9B C10B 120.0(8) . . ? 
C12B C9B C10B 122.7(8) . . ? 
O11B C10B C5B 123.7(8) . . ? 
O11B C10B C9B 119.5(8) . . ? 
C5B C10B C9B 116.8(8) . . ? 
C10B O11B Tl1 137.4(6) . . ? 
C10B O11B Tl2 125.9(6) . . ? 
Tl1 O11B Tl2 87.5(2) . . ? 
N13B C12B C9B 125.0(8) . . ? 
C12B N13B C14B 119.8(8) . . ? 
C12B N13B Tl2 123.7(6) . . ? 
C14B N13B Tl2 106.5(6) . . ? 
N13B C14B C15B 109.5(8) . . ? 
N200 C15B C14B 110.8(9) . . ? 
N100 C1C C2C 111.9(7) . . ? 
N3C C2C C1C 110.0(8) . . ? 
C4C N3C C2C 120.3(8) . . ? 
C4C N3C Tl1 128.1(6) . . ? 
C2C N3C Tl1 108.1(6) . . ? 
N3C C4C C5C 126.8(9) . . ? 
C10C C5C C6C 117.8(8) . . ? 
C10C C5C C4C 124.8(8) . . ? 
C6C C5C C4C 117.4(8) . . ? 
C7C C6C C5C 124.5(9) . . ? 
C8C C7C C6C 115.4(9) . . ? 
C8C C7C C16C 122.1(10) . . ? 
C6C C7C C16C 122.5(10) . . ? 
C7C C8C C9C 125.0(9) . . ? 
C8C C9C C12C 119.8(8) . . ? 
C8C C9C C10C 117.8(9) . . ? 
C12C C9C C10C 122.4(9) . . ? 
O11C C10C C5C 121.4(8) . . ? 
O11C C10C C9C 119.1(9) . . ? 
C5C C10C C9C 119.6(8) . . ? 
C10C O11C Tl1 133.8(6) . . ? 
C10C O11C Tl2 137.9(6) . . ? 
Tl1 O11C Tl2 88.1(2) . . ? 
N13C C12C C9C 128.0(9) . . ? 
C12C N13C C14C 120.3(8) . . ? 
C12C N13C Tl2 128.7(7) . . ? 
C14C N13C Tl2 107.1(6) . . ? 
N13C C14C C15C 108.8(8) . . ? 
N200 C15C C14C 112.8(8) . . ? 
N300 C301 C302 176(3) . . ? 
 
_refine_diff_density_max    0.809 
_refine_diff_density_min   -0.948 
_refine_diff_density_rms    0.112 



_publ_section_references

;

Kabsch, W. (1988), J.Appl.Cryst 21 916-932.

Sheldrick, G.M. (1990) SHELX86, Acta Cryst. A46 467-480.

Sheldrick, G.M. (1993) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (1994) PLATON-94 program, Utrecht University, The Netherlands

Walker, N. and Stuart, D., Acta Crystl 1983 A39 158.


;