# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1340

data_1 
 
_publ_contact_author               'Igor O.Fritsky'
_publ_contact_author_email         'kokozay@chem.kiev.ua'

loop_
_publ_author_name
;
I.O.Fritsky 
;
_journal_name_full                 'J.Chem.Soc., Dalton Trans.'


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
Thallium(I) [N1-{[{[(2-hydroxyiminopropanoyl)amino]-methyl}(methyl)amino]
methyl}-2-hydroxyiminopropanamide(3-) nickolate(II)] 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C9 H14 N5 Ni O4 Tl' 
_chemical_formula_weight          519.33 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 

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' 
 'Ni'  'Ni'   0.3393   1.1124 
 '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' 
 
_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                    8.5860(10) 
_cell_length_b                    10.2560(10) 
_cell_length_c                    16.422(3) 
_cell_angle_alpha                 78.400(10) 
_cell_angle_beta                  83.360(10) 
_cell_angle_gamma                 70.110(10) 
_cell_volume                      1330.3(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     50 
_cell_measurement_theta_min        23.6 
_cell_measurement_theta_max        38.8 
 
_exptl_crystal_description        BLOCK 
_exptl_crystal_colour               Yellow 
_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     2.593 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              976 
_exptl_absorpt_coefficient_mu     13.534 
_exptl_absorpt_correction_type    DIFFABS  
_exptl_absorpt_correction_T_min   0.993
_exptl_absorpt_correction_T_max   1.009 

_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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         'Enraf-Nonius CAD-4 diffractometer' 
_diffrn_measurement_method        'profile data from omega/2theta scans' 
_diffrn_standards_number            3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4193 
_diffrn_reflns_av_R_equivalents   0.0497 
_diffrn_reflns_av_sigmaI/netI     0.0287 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.27 
_diffrn_reflns_theta_max          23.98 
_reflns_number_total              3911 
_reflns_number_observed           3350 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material    'ORTEP, 1964' 

_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 35 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0487P)^2^+0.5883P] 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     'see experimental' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3876 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0367 
_refine_ls_R_factor_obs           0.0274 
_refine_ls_wR_factor_all          0.0723 
_refine_ls_wR_factor_obs          0.0658 
_refine_ls_goodness_of_fit_all    1.015 
_refine_ls_goodness_of_fit_obs    1.061 
_refine_ls_restrained_S_all       1.075 
_refine_ls_restrained_S_obs       1.061 
_refine_ls_shift/esd_max          -0.130 
_refine_ls_shift/esd_mean         0.003 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
TlA Tl 0.13008(3) 0.97215(3) 0.12045(2) 0.03474(10) Uani 1 d . . 
TlB Tl 0.33472(3) 0.35824(3) 0.36849(2) 0.03545(10) Uani 1 d . . 
NiA Ni 0.29729(9) 0.50704(8) -0.03540(5) 0.0242(2) Uani 1 d . . 
NiB Ni 0.01499(9) 0.16702(8) 0.47463(5) 0.0265(2) Uani 1 d . . 
O1A O 0.0390(6) 0.6255(5) 0.0814(3) 0.0376(11) Uani 1 d . . 
H1A H 0.0738(101) 0.6968(86) 0.0387(50) 0.056 Uiso 1 d . . 
O2A O 0.2912(6) 0.1426(5) 0.0967(3) 0.0374(11) Uani 1 d . . 
O3A O 0.1172(6) 0.7957(5) -0.0315(3) 0.0363(11) Uani 1 d . . 
O4A O 0.5633(6) 0.6503(5) -0.2182(3) 0.0378(11) Uani 1 d . . 
O1B O 0.2627(6) 0.1675(6) 0.5771(3) 0.0434(12) Uani 1 d . . 
H1B H 0.3155(106) 0.1073(90) 0.5326(53) 0.065 Uiso 1 d . . 
O2B O -0.3010(6) 0.3731(5) 0.6350(3) 0.0440(12) Uani 1 d . . 
O3B O 0.3654(5) 0.0594(5) 0.4527(3) 0.0377(11) Uani 1 d . . 
O4B O 0.0102(6) 0.0320(5) 0.2682(3) 0.0396(11) Uani 1 d . . 
N1A N 0.1458(6) 0.5080(5) 0.0559(3) 0.0286(12) Uani 1 d . . 
N2A N 0.3559(6) 0.3123(5) -0.0024(3) 0.0274(11) Uani 1 d . . 
N3A N 0.2408(6) 0.7022(5) -0.0690(3) 0.0280(12) Uani 1 d . . 
N4A N 0.4509(6) 0.5021(5) -0.1245(3) 0.0275(11) Uani 1 d . . 
N5A N 0.5143(6) 0.2540(5) -0.1315(3) 0.0263(11) Uani 1 d . . 
N1B N 0.0976(6) 0.2062(5) 0.5640(3) 0.0312(12) Uani 1 d . . 
N2B N -0.1882(6) 0.2604(5) 0.5236(3) 0.0301(12) Uani 1 d . . 
N3B N 0.2174(6) 0.0783(5) 0.4227(3) 0.0287(12) Uani 1 d . . 
N4B N -0.0715(6) 0.1338(6) 0.3850(3) 0.0304(12) Uani 1 d . . 
N5B N -0.3428(6) 0.3063(5) 0.4001(3) 0.0291(12) Uani 1 d . . 
C1A C 0.0455(9) 0.3660(8) 0.1755(4) 0.040(2) Uani 1 d . . 
H1A1 H 0.0640(59) 0.4161(54) 0.2149(15) 0.086(7) Uiso 1 calc R . 
H1A2 H 0.0762(55) 0.2674(10) 0.1985(21) 0.086(7) Uiso 1 calc R . 
H1A3 H -0.0697(10) 0.4009(61) 0.1634(8) 0.086(7) Uiso 1 calc R . 
C2A C 0.1459(8) 0.3866(7) 0.0989(4) 0.0301(14) Uani 1 d . . 
C3A C 0.2719(8) 0.2690(7) 0.0628(4) 0.0286(14) Uani 1 d . . 
C4A C 0.4861(8) 0.2083(6) -0.0432(4) 0.0301(14) Uani 1 d . . 
H4A1 H 0.5888(8) 0.1851(6) -0.0159(4) 0.034(6) Uiso 1 calc R . 
H4A2 H 0.4569(8) 0.1230(6) -0.0356(4) 0.034(6) Uiso 1 calc R . 
C5A C 0.3754(9) 0.2683(7) -0.1800(4) 0.038(2) Uani 1 d . . 
H5A1 H 0.2781(20) 0.3389(46) -0.1625(26) 0.086(7) Uiso 1 calc R . 
H5A2 H 0.3552(49) 0.1799(18) -0.1715(30) 0.086(7) Uiso 1 calc R . 
H5A3 H 0.4016(31) 0.2955(63) -0.2380(5) 0.086(7) Uiso 1 calc R . 
C6A C 0.5711(8) 0.3756(6) -0.1503(4) 0.0326(15) Uani 1 d . . 
H6A1 H 0.5955(8) 0.3951(6) -0.2097(4) 0.034(6) Uiso 1 calc R . 
H6A2 H 0.6733(8) 0.3530(6) -0.1226(4) 0.034(6) Uiso 1 calc R . 
C7A C 0.4619(8) 0.6266(7) -0.1610(4) 0.0282(14) Uani 1 d . . 
C8A C 0.3346(8) 0.7450(6) -0.1275(4) 0.0277(14) Uani 1 d . . 
C9A C 0.3245(9) 0.8936(7) -0.1575(5) 0.040(2) Uani 1 d . . 
H9A1 H 0.2530(59) 0.9325(20) -0.2033(25) 0.086(7) Uiso 1 calc R . 
H9A2 H 0.4333(14) 0.8982(9) -0.1754(35) 0.086(7) Uiso 1 calc R . 
H9A3 H 0.2808(70) 0.9465(15) -0.1132(12) 0.086(7) Uiso 1 calc R . 
C1B C 0.0365(11) 0.2995(8) 0.6945(5) 0.049(2) Uani 1 d . . 
H1B1 H -0.0611(18) 0.3251(60) 0.7306(16) 0.086(7) Uiso 1 calc R . 
H1B2 H 0.0809(69) 0.3758(42) 0.6807(5) 0.086(7) Uiso 1 calc R . 
H1B3 H 0.1178(55) 0.2174(21) 0.7221(20) 0.086(7) Uiso 1 calc R . 
C2B C -0.0072(8) 0.2686(6) 0.6166(4) 0.0307(14) Uani 1 d . . 
C3B C -0.1811(8) 0.3048(6) 0.5926(4) 0.0319(15) Uani 1 d . . 
C4B C -0.3499(8) 0.2898(7) 0.4908(4) 0.0325(15) Uani 1 d . . 
H4B1 H -0.4262(8) 0.3754(7) 0.5077(4) 0.034(6) Uiso 1 calc R . 
H4B2 H -0.3926(8) 0.2135(7) 0.5148(4) 0.034(6) Uiso 1 calc R . 
C5B C -0.2935(9) 0.4283(7) 0.3584(4) 0.039(2) Uani 1 d . . 
H5B1 H -0.1810(27) 0.4128(30) 0.3700(33) 0.086(7) Uiso 1 calc R . 
H5B2 H -0.3650(51) 0.5113(14) 0.3785(29) 0.086(7) Uiso 1 calc R . 
H5B3 H -0.3024(75) 0.4404(40) 0.2994(6) 0.086(7) Uiso 1 calc R . 
C6B C -0.2463(8) 0.1788(7) 0.3691(4) 0.0318(15) Uani 1 d . . 
H6B1 H -0.2579(8) 0.1939(7) 0.3095(4) 0.034(6) Uiso 1 calc R . 
H6B2 H -0.2906(8) 0.1042(7) 0.3948(4) 0.034(6) Uiso 1 calc R . 
C7B C 0.0394(8) 0.0668(6) 0.3326(4) 0.0276(14) Uani 1 d . . 
C8B C 0.2137(8) 0.0351(7) 0.3553(4) 0.0286(14) Uani 1 d . . 
C9B C 0.3593(9) -0.0362(8) 0.3056(4) 0.041(2) Uani 1 d . . 
H9B1 H 0.3550(39) 0.0154(35) 0.2497(11) 0.086(7) Uiso 1 calc R . 
H9B2 H 0.3601(41) -0.1297(23) 0.3047(31) 0.086(7) Uiso 1 calc R . 
H9B3 H 0.4582(9) -0.0411(56) 0.3297(21) 0.086(7) Uiso 1 calc R . 
 
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 
TlA 0.0349(2) 0.0322(2) 0.0356(2) -0.00930(11) 0.00151(11) -0.00820(11) 
TlB 0.0317(2) 0.0365(2) 0.0365(2) -0.00278(11) -0.00019(11) -0.01147(12) 
NiA 0.0249(4) 0.0212(4) 0.0240(4) -0.0023(3) -0.0020(3) -0.0049(3) 
NiB 0.0251(4) 0.0256(4) 0.0249(4) -0.0042(3) -0.0061(3) -0.0020(3) 
O1A 0.031(2) 0.032(3) 0.046(3) -0.012(2) 0.006(2) -0.004(2) 
O2A 0.041(3) 0.026(2) 0.041(3) 0.005(2) -0.003(2) -0.010(2) 
O3A 0.032(2) 0.030(2) 0.041(3) -0.013(2) 0.002(2) -0.001(2) 
O4A 0.040(3) 0.040(3) 0.034(2) -0.006(2) 0.004(2) -0.018(2) 
O1B 0.032(3) 0.053(3) 0.045(3) -0.015(3) -0.012(2) -0.008(2) 
O2B 0.044(3) 0.043(3) 0.042(3) -0.022(2) 0.007(2) -0.006(2) 
O3B 0.021(2) 0.048(3) 0.041(3) -0.011(2) -0.008(2) -0.002(2) 
O4B 0.038(3) 0.047(3) 0.037(3) -0.017(2) -0.001(2) -0.013(2) 
N1A 0.024(3) 0.030(3) 0.028(3) -0.002(2) -0.006(2) -0.006(2) 
N2A 0.027(3) 0.024(3) 0.026(3) -0.001(2) 0.000(2) -0.004(2) 
N3A 0.031(3) 0.025(3) 0.023(3) -0.002(2) -0.007(2) -0.002(2) 
N4A 0.031(3) 0.027(3) 0.023(3) -0.005(2) 0.000(2) -0.007(2) 
N5A 0.027(3) 0.024(3) 0.024(3) -0.004(2) -0.007(2) -0.003(2) 
N1B 0.028(3) 0.029(3) 0.035(3) 0.002(2) -0.014(2) -0.007(2) 
N2B 0.028(3) 0.028(3) 0.029(3) -0.007(2) -0.008(2) 0.002(2) 
N3B 0.024(3) 0.024(3) 0.033(3) 0.002(2) -0.005(2) -0.004(2) 
N4B 0.024(3) 0.034(3) 0.028(3) -0.008(2) -0.003(2) -0.002(2) 
N5B 0.027(3) 0.026(3) 0.028(3) 0.002(2) -0.004(2) -0.003(2) 
C1A 0.037(4) 0.048(4) 0.032(4) -0.001(3) 0.001(3) -0.014(3) 
C2A 0.024(3) 0.036(4) 0.026(3) -0.004(3) -0.005(3) -0.004(3) 
C3A 0.025(3) 0.029(4) 0.031(3) -0.001(3) -0.012(3) -0.007(3) 
C4A 0.037(4) 0.017(3) 0.030(3) -0.004(3) -0.006(3) -0.001(3) 
C5A 0.037(4) 0.035(4) 0.043(4) -0.011(3) -0.011(3) -0.009(3) 
C6A 0.030(3) 0.029(3) 0.034(3) -0.007(3) -0.003(3) -0.002(3) 
C7A 0.030(3) 0.035(4) 0.023(3) -0.004(3) -0.009(3) -0.012(3) 
C8A 0.029(3) 0.024(3) 0.028(3) -0.002(3) -0.011(3) -0.004(3) 
C9A 0.036(4) 0.030(4) 0.050(4) 0.006(3) -0.011(3) -0.010(3) 
C1B 0.062(5) 0.050(5) 0.039(4) -0.017(4) -0.012(4) -0.014(4) 
C2B 0.040(4) 0.022(3) 0.029(3) -0.005(3) -0.007(3) -0.006(3) 
C3B 0.042(4) 0.018(3) 0.032(3) 0.001(3) -0.005(3) -0.007(3) 
C4B 0.027(3) 0.036(4) 0.031(3) -0.008(3) -0.001(3) -0.004(3) 
C5B 0.037(4) 0.031(4) 0.046(4) 0.010(3) -0.009(3) -0.012(3) 
C6B 0.028(3) 0.032(4) 0.030(3) -0.012(3) -0.004(3) 0.001(3) 
C7B 0.033(3) 0.021(3) 0.024(3) 0.000(3) -0.001(3) -0.005(3) 
C8B 0.028(3) 0.028(3) 0.024(3) 0.003(3) -0.004(3) -0.005(3) 
C9B 0.032(4) 0.048(4) 0.038(4) -0.011(3) 0.007(3) -0.007(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 
TlA O2A 2.524(5) 1_565 ? 
TlA O4B 2.629(4) 1_565 ? 
TlA O3A 2.862(4) 2_575 ? 
TlA N5A 3.143(5) 2_665 ? 
TlB O4A 2.529(4) 2_665 ? 
TlB O2B 2.661(5) 2_566 ? 
TlB N5B 2.727(5) 1_655 ? 
TlB O3B 3.034(5) . ? 
TlB N3B 3.283(5) . ? 
NiA N4A 1.850(5) . ? 
NiA N2A 1.866(5) . ? 
NiA N1A 1.867(5) . ? 
NiA N3A 1.872(5) . ? 
NiB N2B 1.859(5) . ? 
NiB N4B 1.860(5) . ? 
NiB N3B 1.863(5) . ? 
NiB N1B 1.869(5) . ? 
O1A N1A 1.353(7) . ? 
O2A C3A 1.266(7) . ? 
O2A TlA 2.524(5) 1_545 ? 
O3A N3A 1.348(7) . ? 
O4A C7A 1.250(7) . ? 
O4A TlB 2.529(4) 2_665 ? 
O1B N1B 1.366(7) . ? 
O2B C3B 1.255(8) . ? 
O2B TlB 2.661(5) 2_566 ? 
O3B N3B 1.354(7) . ? 
O4B C7B 1.258(8) . ? 
O4B TlA 2.629(4) 1_545 ? 
N1A C2A 1.302(8) . ? 
N2A C3A 1.308(8) . ? 
N2A C4A 1.462(8) . ? 
N3A C8A 1.287(8) . ? 
N4A C7A 1.326(8) . ? 
N4A C6A 1.462(8) . ? 
N5A C4A 1.450(8) . ? 
N5A C6A 1.453(8) . ? 
N5A C5A 1.461(8) . ? 
N1B C2B 1.271(8) . ? 
N2B C3B 1.318(8) . ? 
N2B C4B 1.459(8) . ? 
N3B C8B 1.279(8) . ? 
N4B C7B 1.313(8) . ? 
N4B C6B 1.451(8) . ? 
N5B C6B 1.445(8) . ? 
N5B C4B 1.462(8) . ? 
N5B C5B 1.470(8) . ? 
N5B TlB 2.727(5) 1_455 ? 
C1A C2A 1.462(9) . ? 
C2A C3A 1.492(9) . ? 
C7A C8A 1.483(9) . ? 
C8A C9A 1.481(9) . ? 
C1B C2B 1.494(9) . ? 
C2B C3B 1.491(9) . ? 
C7B C8B 1.494(9) . ? 
C8B C9B 1.466(9) . ? 
 
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 
O2A TlA O4B 93.29(15) 1_565 1_565 ? 
O2A TlA O3A 83.52(14) 1_565 2_575 ? 
O4B TlA O3A 94.68(13) 1_565 2_575 ? 
O2A TlA N5A 83.05(14) 1_565 2_665 ? 
O4B TlA N5A 110.93(13) 1_565 2_665 ? 
O3A TlA N5A 151.63(12) 2_575 2_665 ? 
O4A TlB O2B 96.95(15) 2_665 2_566 ? 
O4A TlB N5B 86.1(2) 2_665 1_655 ? 
O2B TlB N5B 85.2(2) 2_566 1_655 ? 
O4A TlB O3B 107.22(14) 2_665 . ? 
O2B TlB O3B 154.72(13) 2_566 . ? 
N5B TlB O3B 89.06(13) 1_655 . ? 
O4A TlB N3B 102.98(14) 2_665 . ? 
O2B TlB N3B 153.66(14) 2_566 . ? 
N5B TlB N3B 112.94(14) 1_655 . ? 
O3B TlB N3B 24.35(12) . . ? 
N4A NiA N2A 95.9(2) . . ? 
N4A NiA N1A 178.6(2) . . ? 
N2A NiA N1A 82.9(2) . . ? 
N4A NiA N3A 83.6(2) . . ? 
N2A NiA N3A 179.4(2) . . ? 
N1A NiA N3A 97.6(2) . . ? 
N2B NiB N4B 96.1(2) . . ? 
N2B NiB N3B 178.1(2) . . ? 
N4B NiB N3B 83.2(2) . . ? 
N2B NiB N1B 82.8(2) . . ? 
N4B NiB N1B 178.2(2) . . ? 
N3B NiB N1B 97.9(2) . . ? 
C3A O2A TlA 138.3(4) . 1_545 ? 
C7A O4A TlB 147.2(4) . 2_665 ? 
C3B O2B TlB 117.0(4) . 2_566 ? 
N3B O3B TlB 88.2(3) . . ? 
C7B O4B TlA 144.8(4) . 1_545 ? 
C2A N1A O1A 117.9(5) . . ? 
C2A N1A NiA 117.3(4) . . ? 
O1A N1A NiA 124.7(4) . . ? 
C3A N2A C4A 119.2(5) . . ? 
C3A N2A NiA 115.6(4) . . ? 
C4A N2A NiA 125.2(4) . . ? 
C8A N3A O3A 120.4(5) . . ? 
C8A N3A NiA 116.1(4) . . ? 
O3A N3A NiA 123.4(4) . . ? 
C7A N4A C6A 118.6(5) . . ? 
C7A N4A NiA 114.9(4) . . ? 
C6A N4A NiA 126.1(4) . . ? 
C4A N5A C6A 113.7(5) . . ? 
C4A N5A C5A 112.7(5) . . ? 
C6A N5A C5A 113.5(5) . . ? 
C2B N1B O1B 118.8(5) . . ? 
C2B N1B NiB 117.4(4) . . ? 
O1B N1B NiB 123.7(4) . . ? 
C3B N2B C4B 119.0(5) . . ? 
C3B N2B NiB 115.6(4) . . ? 
C4B N2B NiB 125.4(4) . . ? 
C8B N3B O3B 119.5(5) . . ? 
C8B N3B NiB 117.5(4) . . ? 
O3B N3B NiB 123.0(4) . . ? 
C8B N3B TlB 106.4(4) . . ? 
O3B N3B TlB 67.4(3) . . ? 
NiB N3B TlB 96.3(2) . . ? 
C7B N4B C6B 119.7(5) . . ? 
C7B N4B NiB 115.0(4) . . ? 
C6B N4B NiB 125.3(4) . . ? 
C6B N5B C4B 113.4(5) . . ? 
C6B N5B C5B 112.4(5) . . ? 
C4B N5B C5B 112.8(5) . . ? 
C6B N5B TlB 106.9(4) . 1_455 ? 
C4B N5B TlB 102.2(4) . 1_455 ? 
C5B N5B TlB 108.3(4) . 1_455 ? 
N1A C2A C1A 125.4(6) . . ? 
N1A C2A C3A 110.9(5) . . ? 
C1A C2A C3A 123.7(6) . . ? 
O2A C3A N2A 126.7(6) . . ? 
O2A C3A C2A 120.0(6) . . ? 
N2A C3A C2A 113.2(5) . . ? 
N5A C4A N2A 114.3(5) . . ? 
N5A C6A N4A 113.5(5) . . ? 
O4A C7A N4A 127.1(6) . . ? 
O4A C7A C8A 120.2(6) . . ? 
N4A C7A C8A 112.6(5) . . ? 
N3A C8A C9A 125.4(6) . . ? 
N3A C8A C7A 112.2(5) . . ? 
C9A C8A C7A 122.4(6) . . ? 
N1B C2B C3B 112.0(5) . . ? 
N1B C2B C1B 124.6(6) . . ? 
C3B C2B C1B 123.4(6) . . ? 
O2B C3B N2B 126.9(6) . . ? 
O2B C3B C2B 120.9(6) . . ? 
N2B C3B C2B 112.2(6) . . ? 
N2B C4B N5B 112.7(5) . . ? 
N5B C6B N4B 113.3(5) . . ? 
O4B C7B N4B 126.2(6) . . ? 
O4B C7B C8B 120.7(6) . . ? 
N4B C7B C8B 113.0(5) . . ? 
N3B C8B C9B 125.4(6) . . ? 
N3B C8B C7B 111.3(5) . . ? 
C9B C8B C7B 123.3(6) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
 O4A TlB O3B N3B -83.4(3) 2_665 . . . ? 
 O2B TlB O3B N3B 114.3(4) 2_566 . . . ? 
 N5B TlB O3B N3B -169.1(3) 1_655 . . . ? 
 N3B TlB O3B N3B 0.0 . . . . ? 
 N4A NiA N1A C2A -30.7(100) . . . . ? 
 N2A NiA N1A C2A 0.3(5) . . . . ? 
 N3A NiA N1A C2A -179.4(5) . . . . ? 
 N4A NiA N1A O1A 147.7(95) . . . . ? 
 N2A NiA N1A O1A 178.7(5) . . . . ? 
 N3A NiA N1A O1A -1.0(5) . . . . ? 
 N4A NiA N2A C3A 179.7(5) . . . . ? 
 N1A NiA N2A C3A 0.4(4) . . . . ? 
 N3A NiA N2A C3A 150.9(209) . . . . ? 
 N4A NiA N2A C4A 0.0(5) . . . . ? 
 N1A NiA N2A C4A -179.2(5) . . . . ? 
 N3A NiA N2A C4A -28.8(213) . . . . ? 
 N4A NiA N3A C8A -6.6(4) . . . . ? 
 N2A NiA N3A C8A 22.2(213) . . . . ? 
 N1A NiA N3A C8A 172.7(4) . . . . ? 
 N4A NiA N3A O3A 177.9(5) . . . . ? 
 N2A NiA N3A O3A -153.3(209) . . . . ? 
 N1A NiA N3A O3A -2.8(5) . . . . ? 
 N2A NiA N4A C7A -172.8(4) . . . . ? 
 N1A NiA N4A C7A -141.9(96) . . . . ? 
 N3A NiA N4A C7A 6.9(4) . . . . ? 
 N2A NiA N4A C6A -0.8(5) . . . . ? 
 N1A NiA N4A C6A 30.1(100) . . . . ? 
 N3A NiA N4A C6A 178.9(5) . . . . ? 
 N2B NiB N1B C2B 2.2(5) . . . . ? 
 N4B NiB N1B C2B 50.5(78) . . . . ? 
 N3B NiB N1B C2B -179.6(5) . . . . ? 
 N2B NiB N1B O1B 180.0(5) . . . . ? 
 N4B NiB N1B O1B -131.7(75) . . . . ? 
 N3B NiB N1B O1B -1.8(5) . . . . ? 
 N4B NiB N2B C3B -179.6(5) . . . . ? 
 N3B NiB N2B C3B -112.5(71) . . . . ? 
 N1B NiB N2B C3B -0.9(4) . . . . ? 
 N4B NiB N2B C4B -1.1(5) . . . . ? 
 N3B NiB N2B C4B 66.0(74) . . . . ? 
 N1B NiB N2B C4B 177.6(5) . . . . ? 
 TlB O3B N3B C8B 96.7(5) . . . . ? 
 TlB O3B N3B NiB -82.7(4) . . . . ? 
 TlB O3B N3B TlB 0.0 . . . . ? 
 N2B NiB N3B C8B -67.9(73) . . . . ? 
 N4B NiB N3B C8B -0.6(5) . . . . ? 
 N1B NiB N3B C8B -179.3(5) . . . . ? 
 N2B NiB N3B O3B 111.5(71) . . . . ? 
 N4B NiB N3B O3B 178.8(5) . . . . ? 
 N1B NiB N3B O3B 0.2(5) . . . . ? 
 N2B NiB N3B TlB 44.3(73) . . . . ? 
 N4B NiB N3B TlB 111.6(2) . . . . ? 
 N1B NiB N3B TlB -67.0(2) . . . . ? 
 O4A TlB N3B C8B -12.6(4) 2_665 . . . ? 
 O2B TlB N3B C8B 125.6(4) 2_566 . . . ? 
 N5B TlB N3B C8B -103.8(4) 1_655 . . . ? 
 O3B TlB N3B C8B -115.7(5) . . . . ? 
 O4A TlB N3B O3B 103.2(3) 2_665 . . . ? 
 O2B TlB N3B O3B -118.7(4) 2_566 . . . ? 
 N5B TlB N3B O3B 11.9(3) 1_655 . . . ? 
 O3B TlB N3B O3B 0.0 . . . . ? 
 O4A TlB N3B NiB -133.7(2) 2_665 . . . ? 
 O2B TlB N3B NiB 4.5(4) 2_566 . . . ? 
 N5B TlB N3B NiB 135.1(2) 1_655 . . . ? 
 O3B TlB N3B NiB 123.2(4) . . . . ? 
 N2B NiB N4B C7B 179.6(5) . . . . ? 
 N3B NiB N4B C7B 1.4(5) . . . . ? 
 N1B NiB N4B C7B 131.4(75) . . . . ? 
 N2B NiB N4B C6B 1.3(5) . . . . ? 
 N3B NiB N4B C6B -177.0(5) . . . . ? 
 N1B NiB N4B C6B -46.9(78) . . . . ? 
 O1A N1A C2A C1A -3.2(9) . . . . ? 
 NiA N1A C2A C1A 175.3(5) . . . . ? 
 O1A N1A C2A C3A -179.3(5) . . . . ? 
 NiA N1A C2A C3A -0.8(7) . . . . ? 
 TlA O2A C3A N2A -114.8(7) 1_545 . . . ? 
 TlA O2A C3A C2A 67.1(8) 1_545 . . . ? 
 C4A N2A C3A O2A 0.5(9) . . . . ? 
 NiA N2A C3A O2A -179.1(5) . . . . ? 
 C4A N2A C3A C2A 178.8(5) . . . . ? 
 NiA N2A C3A C2A -0.9(7) . . . . ? 
 N1A C2A C3A O2A 179.4(6) . . . . ? 
 C1A C2A C3A O2A 3.3(9) . . . . ? 
 N1A C2A C3A N2A 1.1(7) . . . . ? 
 C1A C2A C3A N2A -175.1(6) . . . . ? 
 C6A N5A C4A N2A 62.7(7) . . . . ? 
 C5A N5A C4A N2A -68.2(7) . . . . ? 
 C3A N2A C4A N5A 151.3(5) . . . . ? 
 NiA N2A C4A N5A -29.0(8) . . . . ? 
 C4A N5A C6A N4A -63.1(7) . . . . ? 
 C5A N5A C6A N4A 67.5(7) . . . . ? 
 C7A N4A C6A N5A -158.1(5) . . . . ? 
 NiA N4A C6A N5A 30.2(7) . . . . ? 
 TlB O4A C7A N4A 66.2(10) 2_665 . . . ? 
 TlB O4A C7A C8A -113.0(7) 2_665 . . . ? 
 C6A N4A C7A O4A 2.0(9) . . . . ? 
 NiA N4A C7A O4A 174.6(5) . . . . ? 
 C6A N4A C7A C8A -178.7(5) . . . . ? 
 NiA N4A C7A C8A -6.1(6) . . . . ? 
 O3A N3A C8A C9A 2.5(9) . . . . ? 
 NiA N3A C8A C9A -173.1(5) . . . . ? 
 O3A N3A C8A C7A -179.5(5) . . . . ? 
 NiA N3A C8A C7A 4.8(6) . . . . ? 
 O4A C7A C8A N3A -179.9(5) . . . . ? 
 N4A C7A C8A N3A 0.8(7) . . . . ? 
 O4A C7A C8A C9A -1.9(9) . . . . ? 
 N4A C7A C8A C9A 178.8(5) . . . . ? 
 O1B N1B C2B C3B 179.4(5) . . . . ? 
 NiB N1B C2B C3B -2.8(7) . . . . ? 
 O1B N1B C2B C1B -2.1(10) . . . . ? 
 NiB N1B C2B C1B 175.8(5) . . . . ? 
 TlB O2B C3B N2B -109.0(6) 2_566 . . . ? 
 TlB O2B C3B C2B 69.0(7) 2_566 . . . ? 
 C4B N2B C3B O2B -0.7(10) . . . . ? 
 NiB N2B C3B O2B 177.9(5) . . . . ? 
 C4B N2B C3B C2B -178.9(5) . . . . ? 
 NiB N2B C3B C2B -0.2(7) . . . . ? 
 N1B C2B C3B O2B -176.4(6) . . . . ? 
 C1B C2B C3B O2B 5.1(10) . . . . ? 
 N1B C2B C3B N2B 1.9(8) . . . . ? 
 C1B C2B C3B N2B -176.6(6) . . . . ? 
 C3B N2B C4B N5B 149.2(6) . . . . ? 
 NiB N2B C4B N5B -29.3(8) . . . . ? 
 C6B N5B C4B N2B 65.2(7) . . . . ? 
 C5B N5B C4B N2B -64.0(7) . . . . ? 
 TlB N5B C4B N2B 179.9(4) 1_455 . . . ? 
 C4B N5B C6B N4B -65.5(7) . . . . ? 
 C5B N5B C6B N4B 63.9(7) . . . . ? 
 TlB N5B C6B N4B -177.3(4) 1_455 . . . ? 
 C7B N4B C6B N5B -148.8(6) . . . . ? 
 NiB N4B C6B N5B 29.5(8) . . . . ? 
 TlA O4B C7B N4B 155.1(5) 1_545 . . . ? 
 TlA O4B C7B C8B -23.7(10) 1_545 . . . ? 
 C6B N4B C7B O4B -2.2(10) . . . . ? 
 NiB N4B C7B O4B 179.4(5) . . . . ? 
 C6B N4B C7B C8B 176.7(5) . . . . ? 
 NiB N4B C7B C8B -1.7(7) . . . . ? 
 O3B N3B C8B C9B 0.3(9) . . . . ? 
 NiB N3B C8B C9B 179.7(5) . . . . ? 
 TlB N3B C8B C9B 73.3(7) . . . . ? 
 O3B N3B C8B C7B -179.6(5) . . . . ? 
 NiB N3B C8B C7B -0.1(7) . . . . ? 
 TlB N3B C8B C7B -106.6(5) . . . . ? 
 O4B C7B C8B N3B -179.8(6) . . . . ? 
 N4B C7B C8B N3B 1.2(8) . . . . ? 
 O4B C7B C8B C9B 0.3(9) . . . . ? 
 N4B C7B C8B C9B -178.7(6) . . . . ? 
 
_refine_diff_density_max    0.990 
_refine_diff_density_min   -1.099 
_refine_diff_density_rms    0.152