# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Tristram Chivers'
_publ_contact_author_email       CHIVERS@UCALGARY.CA

_publ_section_title              
;
Thallium(I) complexes of dichalcogenido
imidodiphosphinates {Tl[(EPiPr2)2N]}n (E = Te, Se, S):
Synthesis, NMR spectra and a structural comparison
;
loop_
_publ_author_name
'Tristram Chivers'
'Jamie S. Ritch'

# Attachment 'B920388E_Crystallographic_Data.cif'

data_compound3a
_database_code_depnum_ccdc_archive 'CCDC 750266'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 N P2 Te2 Tl'
_chemical_formula_sum            'C12 H28 N P2 Te2 Tl'
_chemical_formula_weight         707.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   9.3010(19)
_cell_length_b                   15.571(3)
_cell_length_c                   16.289(3)
_cell_angle_alpha                116.29(3)
_cell_angle_beta                 98.64(3)
_cell_angle_gamma                100.70(3)
_cell_volume                     2004.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    33318
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    11.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Nonius KappaCCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33318
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7062
_reflns_number_gt                5887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_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^)+(0.0416P)^2^+6.4073P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7062
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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
Tl2 Tl 0.94944(4) 0.36030(2) 0.41824(2) 0.03259(10) Uani 1 1 d . . .
Te1 Te 0.61486(6) 0.20086(4) 0.38751(4) 0.02933(14) Uani 1 1 d . . .
P1 P 0.4947(2) 0.05559(14) 0.23345(15) 0.0239(4) Uani 1 1 d . . .
C1 C 0.6695(10) 0.1295(8) 0.1390(7) 0.048(2) Uani 1 1 d . . .
H1A H 0.6688 0.1537 0.0928 0.072 Uiso 1 1 calc R . .
H1B H 0.7178 0.0753 0.1214 0.072 Uiso 1 1 calc R . .
H1C H 0.7263 0.1843 0.2023 0.072 Uiso 1 1 calc R . .
C2 C 0.5073(8) 0.0908(6) 0.1399(6) 0.0289(18) Uani 1 1 d . . .
H2A H 0.4573 0.0291 0.0774 0.035 Uiso 1 1 calc R . .
C3 C 0.4188(10) 0.1670(6) 0.1474(6) 0.039(2) Uani 1 1 d . . .
H3A H 0.4120 0.1760 0.0911 0.058 Uiso 1 1 calc R . .
H3B H 0.4715 0.2311 0.2044 0.058 Uiso 1 1 calc R . .
H3C H 0.3164 0.1425 0.1513 0.058 Uiso 1 1 calc R . .
C4 C 0.5578(12) -0.1201(7) 0.1160(8) 0.060(3) Uani 1 1 d . . .
H4A H 0.6088 -0.1707 0.1129 0.090 Uiso 1 1 calc R . .
H4B H 0.5848 -0.0964 0.0723 0.090 Uiso 1 1 calc R . .
H4C H 0.4478 -0.1494 0.0981 0.090 Uiso 1 1 calc R . .
C5 C 0.6078(9) -0.0326(6) 0.2170(7) 0.035(2) Uani 1 1 d . . .
H5A H 0.7163 0.0038 0.2301 0.042 Uiso 1 1 calc R . .
C6 C 0.5962(12) -0.0713(7) 0.2872(9) 0.056(3) Uani 1 1 d . . .
H6A H 0.6537 -0.1203 0.2767 0.084 Uiso 1 1 calc R . .
H6B H 0.4896 -0.1031 0.2782 0.084 Uiso 1 1 calc R . .
H6C H 0.6380 -0.0155 0.3521 0.084 Uiso 1 1 calc R . .
N1 N 0.3239(7) -0.0068(4) 0.2128(5) 0.0256(14) Uani 1 1 d . . .
P2 P 0.1741(2) 0.00448(13) 0.24741(14) 0.0223(4) Uani 1 1 d . . .
C7 C 0.0290(11) -0.1949(6) 0.1132(7) 0.048(2) Uani 1 1 d . . .
H7A H -0.0572 -0.2433 0.0591 0.072 Uiso 1 1 calc R . .
H7B H 0.0285 -0.2087 0.1663 0.072 Uiso 1 1 calc R . .
H7C H 0.1238 -0.2005 0.0947 0.072 Uiso 1 1 calc R . .
C8 C 0.0163(9) -0.0892(6) 0.1433(6) 0.0336(19) Uani 1 1 d . . .
H8A H -0.0808 -0.0853 0.1620 0.040 Uiso 1 1 calc R . .
C9 C 0.0115(11) -0.0656(7) 0.0616(7) 0.046(2) Uani 1 1 d . . .
H9A H -0.0785 -0.1116 0.0095 0.070 Uiso 1 1 calc R . .
H9B H 0.1028 -0.0732 0.0393 0.070 Uiso 1 1 calc R . .
H9C H 0.0070 0.0033 0.0836 0.070 Uiso 1 1 calc R . .
C10 C 0.0094(11) -0.0452(7) 0.3584(8) 0.052(3) Uani 1 1 d . . .
H10A H 0.0107 -0.0639 0.4085 0.078 Uiso 1 1 calc R . .
H10B H -0.0677 -0.0970 0.3006 0.078 Uiso 1 1 calc R . .
H10C H -0.0147 0.0186 0.3791 0.078 Uiso 1 1 calc R . .
C11 C 0.1647(10) -0.0350(6) 0.3381(6) 0.034(2) Uani 1 1 d . . .
H11A H 0.1799 -0.1031 0.3112 0.041 Uiso 1 1 calc R . .
C12 C 0.2925(12) 0.0321(7) 0.4283(7) 0.050(2) Uani 1 1 d . . .
H12A H 0.2936 0.0027 0.4704 0.076 Uiso 1 1 calc R . .
H12B H 0.2764 0.0983 0.4605 0.076 Uiso 1 1 calc R . .
H12C H 0.3897 0.0386 0.4120 0.076 Uiso 1 1 calc R . .
Te2 Te 0.11149(6) 0.16141(4) 0.30101(4) 0.03189(14) Uani 1 1 d . . .
Tl1 Tl 0.40787(4) 0.35200(2) 0.42354(3) 0.03660(11) Uani 1 1 d . . .
Te3 Te 0.72783(6) 0.49032(4) 0.36237(4) 0.03218(14) Uani 1 1 d . . .
P3 P 0.8180(2) 0.56543(14) 0.27018(14) 0.0226(4) Uani 1 1 d . . .
C13 C 0.6418(10) 0.4074(6) 0.0970(6) 0.041(2) Uani 1 1 d . . .
H13A H 0.5557 0.3829 0.0419 0.061 Uiso 1 1 calc R . .
H13B H 0.6195 0.3720 0.1326 0.061 Uiso 1 1 calc R . .
H13C H 0.7326 0.3955 0.0755 0.061 Uiso 1 1 calc R . .
C14 C 0.6690(9) 0.5180(6) 0.1603(6) 0.0302(18) Uani 1 1 d . . .
H14A H 0.5729 0.5283 0.1781 0.036 Uiso 1 1 calc R . .
C15 C 0.7075(9) 0.5766(6) 0.1079(6) 0.036(2) Uani 1 1 d . . .
H15A H 0.6296 0.5476 0.0478 0.055 Uiso 1 1 calc R . .
H15B H 0.8065 0.5731 0.0950 0.055 Uiso 1 1 calc R . .
H15C H 0.7112 0.6465 0.1474 0.055 Uiso 1 1 calc R . .
C16 C 0.6947(10) 0.7271(7) 0.3474(7) 0.042(2) Uani 1 1 d . . .
H16A H 0.7162 0.7997 0.3859 0.063 Uiso 1 1 calc R . .
H16B H 0.6449 0.6942 0.3790 0.063 Uiso 1 1 calc R . .
H16C H 0.6279 0.7046 0.2848 0.063 Uiso 1 1 calc R . .
C17 C 0.8436(9) 0.7005(6) 0.3356(6) 0.0303(18) Uani 1 1 d . . .
H17A H 0.8854 0.7295 0.2974 0.036 Uiso 1 1 calc R . .
C18 C 0.9614(10) 0.7490(6) 0.4318(6) 0.037(2) Uani 1 1 d . . .
H18A H 0.9919 0.8217 0.4581 0.056 Uiso 1 1 calc R . .
H18B H 1.0505 0.7242 0.4232 0.056 Uiso 1 1 calc R . .
H18C H 0.9172 0.7322 0.4756 0.056 Uiso 1 1 calc R . .
N2 N 0.9671(7) 0.5494(5) 0.2355(5) 0.0267(14) Uani 1 1 d . . .
P4 P 1.1229(2) 0.52519(14) 0.25522(14) 0.0216(4) Uani 1 1 d . . .
C19 C 0.9886(9) 0.3208(6) 0.1683(6) 0.036(2) Uani 1 1 d . . .
H19A H 0.9612 0.2569 0.1096 0.054 Uiso 1 1 calc R . .
H19B H 0.8976 0.3428 0.1784 0.054 Uiso 1 1 calc R . .
H19C H 1.0330 0.3126 0.2220 0.054 Uiso 1 1 calc R . .
C20 C 1.1043(8) 0.3992(5) 0.1607(6) 0.0260(17) Uani 1 1 d . . .
H20A H 1.0619 0.3966 0.0992 0.031 Uiso 1 1 calc R . .
C21 C 1.2568(9) 0.3745(6) 0.1559(7) 0.039(2) Uani 1 1 d . . .
H21A H 1.2385 0.3049 0.1074 0.059 Uiso 1 1 calc R . .
H21B H 1.3082 0.3842 0.2177 0.059 Uiso 1 1 calc R . .
H21C H 1.3207 0.4188 0.1394 0.059 Uiso 1 1 calc R . .
C22 C 1.2896(10) 0.7182(6) 0.3151(7) 0.044(2) Uani 1 1 d . . .
H22A H 1.3741 0.7627 0.3107 0.066 Uiso 1 1 calc R . .
H22B H 1.3127 0.7232 0.3780 0.066 Uiso 1 1 calc R . .
H22C H 1.1970 0.7379 0.3053 0.066 Uiso 1 1 calc R . .
C23 C 1.2663(9) 0.6113(6) 0.2394(6) 0.0317(19) Uani 1 1 d . . .
H23A H 1.3644 0.5950 0.2492 0.038 Uiso 1 1 calc R . .
C24 C 1.2276(12) 0.5984(7) 0.1395(7) 0.051(3) Uani 1 1 d . . .
H24A H 1.3028 0.6488 0.1358 0.076 Uiso 1 1 calc R . .
H24B H 1.1266 0.6066 0.1251 0.076 Uiso 1 1 calc R . .
H24C H 1.2288 0.5316 0.0936 0.076 Uiso 1 1 calc R . .
Te4 Te 1.22390(5) 0.53512(4) 0.40622(4) 0.02657(13) Uani 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
Tl2 0.03649(19) 0.02725(18) 0.0376(2) 0.01614(15) 0.01287(14) 0.01327(13)
Te1 0.0254(3) 0.0259(3) 0.0290(3) 0.0093(2) 0.0019(2) 0.0050(2)
P1 0.0234(10) 0.0201(10) 0.0261(11) 0.0093(9) 0.0051(8) 0.0076(8)
C1 0.035(5) 0.065(7) 0.048(6) 0.032(5) 0.014(4) 0.007(4)
C2 0.027(4) 0.024(4) 0.025(4) 0.005(3) 0.004(3) 0.005(3)
C3 0.046(5) 0.037(5) 0.035(5) 0.019(4) 0.006(4) 0.014(4)
C4 0.065(7) 0.031(5) 0.065(8) 0.002(5) 0.016(6) 0.028(5)
C5 0.024(4) 0.031(4) 0.051(6) 0.018(4) 0.011(4) 0.014(3)
C6 0.057(6) 0.046(6) 0.093(9) 0.054(6) 0.016(6) 0.025(5)
N1 0.026(3) 0.019(3) 0.027(4) 0.008(3) 0.007(3) 0.008(3)
P2 0.0216(10) 0.0184(9) 0.0264(11) 0.0101(9) 0.0062(8) 0.0065(7)
C7 0.053(6) 0.022(4) 0.046(6) 0.007(4) -0.002(5) -0.001(4)
C8 0.025(4) 0.034(5) 0.039(5) 0.018(4) 0.006(4) 0.005(3)
C9 0.043(5) 0.037(5) 0.050(6) 0.018(5) -0.003(4) 0.010(4)
C10 0.060(6) 0.051(6) 0.063(7) 0.035(6) 0.040(6) 0.019(5)
C11 0.049(5) 0.025(4) 0.033(5) 0.019(4) 0.009(4) 0.010(4)
C12 0.068(7) 0.054(6) 0.043(6) 0.034(5) 0.017(5) 0.019(5)
Te2 0.0300(3) 0.0231(3) 0.0435(4) 0.0140(3) 0.0116(2) 0.0133(2)
Tl1 0.03598(19) 0.02769(18) 0.0426(2) 0.01591(16) 0.00340(15) 0.00984(13)
Te3 0.0294(3) 0.0383(3) 0.0433(4) 0.0288(3) 0.0151(2) 0.0136(2)
P3 0.0222(10) 0.0246(10) 0.0256(11) 0.0143(9) 0.0076(8) 0.0102(8)
C13 0.038(5) 0.037(5) 0.037(6) 0.014(4) 0.000(4) 0.005(4)
C14 0.023(4) 0.034(4) 0.033(5) 0.015(4) 0.005(3) 0.011(3)
C15 0.035(5) 0.046(5) 0.032(5) 0.024(4) 0.004(4) 0.012(4)
C16 0.049(5) 0.043(5) 0.051(6) 0.028(5) 0.021(5) 0.030(4)
C17 0.032(4) 0.023(4) 0.036(5) 0.012(4) 0.007(4) 0.013(3)
C18 0.050(5) 0.024(4) 0.032(5) 0.010(4) 0.003(4) 0.013(4)
N2 0.022(3) 0.031(4) 0.033(4) 0.018(3) 0.008(3) 0.012(3)
P4 0.0192(9) 0.0212(10) 0.0268(11) 0.0122(9) 0.0073(8) 0.0082(7)
C19 0.040(5) 0.022(4) 0.037(5) 0.009(4) 0.008(4) 0.006(3)
C20 0.032(4) 0.024(4) 0.021(4) 0.009(3) 0.008(3) 0.011(3)
C21 0.031(5) 0.035(5) 0.045(6) 0.009(4) 0.015(4) 0.017(4)
C22 0.044(5) 0.031(5) 0.065(7) 0.027(5) 0.023(5) 0.010(4)
C23 0.026(4) 0.030(4) 0.045(6) 0.020(4) 0.015(4) 0.010(3)
C24 0.068(7) 0.044(6) 0.056(7) 0.032(5) 0.033(5) 0.014(5)
Te4 0.0254(3) 0.0258(3) 0.0276(3) 0.0123(2) 0.0031(2) 0.0100(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
Tl2 Te1 3.4148(14) . ?
Tl2 Te4 3.4149(13) 2_766 ?
Tl2 Te3 3.4342(10) . ?
Tl2 Te4 3.4652(13) . ?
Tl2 Te2 3.5872(13) 1_655 ?
Tl2 Te3 3.743(2) 2_766 ?
Tl2 Tl2 3.7905(18) 2_766 ?
Te1 P1 2.419(2) . ?
Te1 Tl1 3.2230(11) . ?
P1 N1 1.599(6) . ?
P1 C5 1.833(8) . ?
P1 C2 1.846(8) . ?
C1 C2 1.522(11) . ?
C2 C3 1.539(11) . ?
C4 C5 1.525(13) . ?
C5 C6 1.520(13) . ?
N1 P2 1.591(6) . ?
P2 C11 1.841(8) . ?
P2 C8 1.850(8) . ?
P2 Te2 2.421(2) . ?
C7 C8 1.529(11) . ?
C8 C9 1.527(13) . ?
C10 C11 1.525(12) . ?
C11 C12 1.522(13) . ?
Te2 Tl1 3.2329(19) . ?
Tl1 Te4 3.6196(19) 2_766 ?
Tl1 Te4 3.6764(11) 1_455 ?
Tl1 Te3 3.8302(15) 2_666 ?
Tl1 Te3 3.8602(13) . ?
Tl1 Tl1 4.000(2) 2_666 ?
Tl1 Tl2 4.2788(10) 1_455 ?
Te3 P3 2.428(2) . ?
P3 N2 1.595(6) . ?
P3 C17 1.835(8) . ?
P3 C14 1.837(8) . ?
C13 C14 1.509(11) . ?
C14 C15 1.533(11) . ?
C16 C17 1.533(11) . ?
C17 C18 1.534(11) . ?
N2 P4 1.586(6) . ?
P4 C20 1.835(7) . ?
P4 C23 1.840(8) . ?
P4 Te4 2.423(2) . ?
C19 C20 1.533(11) . ?
C20 C21 1.541(10) . ?
C22 C23 1.518(12) . ?
C23 C24 1.525(13) . ?
Te4 Tl2 3.4149(13) 2_766 ?

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
Te1 Tl2 Te4 67.50(4) . 2_766 ?
Te1 Tl2 Te3 85.45(2) . . ?
Te4 Tl2 Te3 70.04(2) 2_766 . ?
Te1 Tl2 Te4 163.860(18) . . ?
Te4 Tl2 Te4 113.14(3) 2_766 . ?
Te3 Tl2 Te4 79.98(2) . . ?
Te1 Tl2 Te2 93.31(3) . 1_655 ?
Te4 Tl2 Te2 145.75(2) 2_766 1_655 ?
Te3 Tl2 Te2 139.10(2) . 1_655 ?
Te4 Tl2 Te2 93.19(3) . 1_655 ?
Te1 Tl2 Te3 127.80(3) . 2_766 ?
Te4 Tl2 Te3 76.39(3) 2_766 2_766 ?
Te3 Tl2 Te3 116.41(3) . 2_766 ?
Te4 Tl2 Te3 65.95(3) . 2_766 ?
Te2 Tl2 Te3 96.44(4) 1_655 2_766 ?
Te1 Tl2 Tl2 122.24(4) . 2_766 ?
Te4 Tl2 Tl2 57.20(3) 2_766 2_766 ?
Te3 Tl2 Tl2 62.18(3) . 2_766 ?
Te4 Tl2 Tl2 55.94(3) . 2_766 ?
Te2 Tl2 Tl2 142.71(2) 1_655 2_766 ?
Te3 Tl2 Tl2 54.23(4) 2_766 2_766 ?
P1 Te1 Tl1 107.83(6) . . ?
P1 Te1 Tl2 119.04(6) . . ?
Tl1 Te1 Tl2 98.48(3) . . ?
N1 P1 C5 105.7(3) . . ?
N1 P1 C2 108.9(3) . . ?
C5 P1 C2 105.6(4) . . ?
N1 P1 Te1 119.0(3) . . ?
C5 P1 Te1 107.3(3) . . ?
C2 P1 Te1 109.5(2) . . ?
C1 C2 C3 110.6(7) . . ?
C1 C2 P1 113.5(6) . . ?
C3 C2 P1 110.8(6) . . ?
C6 C5 C4 109.8(8) . . ?
C6 C5 P1 109.6(6) . . ?
C4 C5 P1 112.1(6) . . ?
P2 N1 P1 141.4(4) . . ?
N1 P2 C11 110.9(4) . . ?
N1 P2 C8 105.2(4) . . ?
C11 P2 C8 104.9(4) . . ?
N1 P2 Te2 120.2(2) . . ?
C11 P2 Te2 108.4(3) . . ?
C8 P2 Te2 106.1(3) . . ?
C9 C8 C7 111.3(8) . . ?
C9 C8 P2 110.4(6) . . ?
C7 C8 P2 111.0(6) . . ?
C12 C11 C10 112.1(8) . . ?
C12 C11 P2 112.0(6) . . ?
C10 C11 P2 112.3(6) . . ?
P2 Te2 Tl1 112.26(5) . . ?
Te1 Tl1 Te2 88.97(3) . . ?
Te1 Tl1 Te4 67.07(3) . 2_766 ?
Te2 Tl1 Te4 149.00(2) . 2_766 ?
Te1 Tl1 Te4 161.363(19) . 1_455 ?
Te2 Tl1 Te4 95.53(3) . 1_455 ?
Te4 Tl1 Te4 113.52(3) 2_766 1_455 ?
Te1 Tl1 Te3 133.71(3) . 2_666 ?
Te2 Tl1 Te3 101.11(4) . 2_666 ?
Te4 Tl1 Te3 83.73(4) 2_766 2_666 ?
Te4 Tl1 Te3 63.11(2) 1_455 2_666 ?
Te1 Tl1 Te3 81.46(2) . . ?
Te2 Tl1 Te3 134.78(3) . . ?
Te4 Tl1 Te3 63.30(3) 2_766 . ?
Te4 Tl1 Te3 82.56(2) 1_455 . ?
Te3 Tl1 Te3 117.32(3) 2_666 . ?
Te1 Tl1 Tl1 121.22(3) . 2_666 ?
Te2 Tl1 Tl1 149.80(3) . 2_666 ?
Te4 Tl1 Tl1 57.44(4) 2_766 2_666 ?
Te4 Tl1 Tl1 56.08(3) 1_455 2_666 ?
Te3 Tl1 Tl1 59.03(3) 2_666 2_666 ?
Te3 Tl1 Tl1 58.30(3) . 2_666 ?
Te1 Tl1 Tl2 141.41(2) . 1_455 ?
Te2 Tl1 Tl2 54.94(3) . 1_455 ?
Te4 Tl1 Tl2 138.37(2) 2_766 1_455 ?
Te4 Tl1 Tl2 50.96(2) 1_455 1_455 ?
Te3 Tl1 Tl2 54.64(4) 2_666 1_455 ?
Te3 Tl1 Tl2 132.468(19) . 1_455 ?
Tl1 Tl1 Tl2 95.59(4) 2_666 1_455 ?
P3 Te3 Tl2 115.62(5) . . ?
P3 Te3 Tl1 151.99(5) . . ?
Tl2 Te3 Tl1 86.98(2) . . ?
N2 P3 C17 107.6(4) . . ?
N2 P3 C14 104.4(4) . . ?
C17 P3 C14 105.8(4) . . ?
N2 P3 Te3 120.5(2) . . ?
C17 P3 Te3 108.9(3) . . ?
C14 P3 Te3 108.7(3) . . ?
C13 C14 C15 111.2(7) . . ?
C13 C14 P3 111.3(6) . . ?
C15 C14 P3 110.9(5) . . ?
C16 C17 C18 111.2(7) . . ?
C16 C17 P3 113.3(6) . . ?
C18 C17 P3 111.1(5) . . ?
P4 N2 P3 145.5(5) . . ?
N2 P4 C20 107.5(4) . . ?
N2 P4 C23 106.6(3) . . ?
C20 P4 C23 106.2(4) . . ?
N2 P4 Te4 120.0(3) . . ?
C20 P4 Te4 108.1(3) . . ?
C23 P4 Te4 107.6(3) . . ?
C19 C20 C21 112.0(7) . . ?
C19 C20 P4 110.5(5) . . ?
C21 C20 P4 113.5(5) . . ?
C22 C23 C24 112.0(7) . . ?
C22 C23 P4 110.1(6) . . ?
C24 C23 P4 112.3(6) . . ?
P4 Te4 Tl2 116.99(5) . 2_766 ?
P4 Te4 Tl2 104.34(6) . . ?
Tl2 Te4 Tl2 66.86(3) 2_766 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.215

#===END

data_compound3b
_database_code_depnum_ccdc_archive 'CCDC 750267'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 N P2 Se2 Tl'
_chemical_formula_sum            'C12 H28 N P2 Se2 Tl'
_chemical_formula_weight         610.58

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   9.2446(18)
_cell_length_b                   14.268(3)
_cell_length_c                   14.924(3)
_cell_angle_alpha                80.12(3)
_cell_angle_beta                 81.47(3)
_cell_angle_gamma                84.22(3)
_cell_volume                     1912.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30976
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.03

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    12.408
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Nonius KappaCCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30976
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6702
_reflns_number_gt                5734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_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^)+(0.0330P)^2^+15.1774P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6702
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_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
Tl2 Tl 0.47433(3) 0.92514(2) 0.11722(2) 0.03104(10) Uani 1 1 d . . .
Tl1 Tl 0.01362(4) 0.90110(2) 0.11304(2) 0.04243(11) Uani 1 1 d . . .
Se4 Se 0.76037(8) 0.90189(5) -0.03263(5) 0.02382(16) Uani 1 1 d . . .
Se3 Se 0.33098(8) 0.87177(5) -0.05677(6) 0.02805(18) Uani 1 1 d . . .
Se1 Se -0.25587(8) 0.80412(6) 0.21792(5) 0.03139(19) Uani 1 1 d . . .
Se2 Se 0.17521(9) 0.81711(6) 0.27608(6) 0.03392(19) Uani 1 1 d . . .
P2 P 0.0550(2) 0.72212(13) 0.38404(13) 0.0217(4) Uani 1 1 d . . .
P3 P 0.4544(2) 0.74008(12) -0.08677(13) 0.0223(4) Uani 1 1 d . . .
P4 P 0.7705(2) 0.78879(12) -0.11512(13) 0.0211(4) Uani 1 1 d . . .
P1 P -0.2632(2) 0.77721(13) 0.36577(13) 0.0220(4) Uani 1 1 d . . .
N1 N -0.1175(6) 0.7378(4) 0.4091(4) 0.0267(14) Uani 1 1 d . . .
N2 N 0.6262(7) 0.7380(4) -0.1182(4) 0.0267(14) Uani 1 1 d . . .
C8 C -0.4002(8) 0.6905(5) 0.4109(5) 0.0280(17) Uani 1 1 d . . .
H2A H -0.4930 0.7144 0.3847 0.034 Uiso 1 1 calc R . .
C20 C 0.8432(8) 0.8356(5) -0.2333(5) 0.0274(16) Uani 1 1 d . . .
H14A H 0.8503 0.7822 -0.2696 0.033 Uiso 1 1 calc R . .
C17 C 0.4212(8) 0.6458(5) 0.0132(5) 0.0283(17) Uani 1 1 d . . .
H20A H 0.4869 0.5884 -0.0002 0.034 Uiso 1 1 calc R . .
C21 C 0.9973(9) 0.8689(6) -0.2416(6) 0.040(2) Uani 1 1 d . . .
H15A H 1.0260 0.9007 -0.3045 0.060 Uiso 1 1 calc R . .
H15B H 1.0667 0.8136 -0.2270 0.060 Uiso 1 1 calc R . .
H15C H 0.9980 0.9136 -0.1987 0.060 Uiso 1 1 calc R . .
C18 C 0.4653(9) 0.6748(6) 0.0985(6) 0.0345(18) Uani 1 1 d . . .
H21A H 0.4818 0.6177 0.1438 0.052 Uiso 1 1 calc R . .
H21B H 0.3868 0.7175 0.1249 0.052 Uiso 1 1 calc R . .
H21C H 0.5557 0.7079 0.0817 0.052 Uiso 1 1 calc R . .
C23 C 0.9099(8) 0.6958(5) -0.0769(5) 0.0265(16) Uani 1 1 d . . .
H17A H 1.0006 0.7278 -0.0753 0.032 Uiso 1 1 calc R . .
C11 C -0.3355(8) 0.8853(5) 0.4132(6) 0.0282(17) Uani 1 1 d . . .
H5A H -0.3360 0.8704 0.4812 0.034 Uiso 1 1 calc R . .
C14 C 0.3771(8) 0.7008(6) -0.1799(6) 0.0312(18) Uani 1 1 d . . .
H23A H 0.2693 0.6973 -0.1604 0.037 Uiso 1 1 calc R . .
C24 C 0.8622(9) 0.6448(5) 0.0203(6) 0.0347(19) Uani 1 1 d . . .
H18A H 0.9433 0.6011 0.0415 0.052 Uiso 1 1 calc R . .
H18B H 0.7775 0.6087 0.0202 0.052 Uiso 1 1 calc R . .
H18C H 0.8352 0.6921 0.0616 0.052 Uiso 1 1 calc R . .
C16 C 0.2650(9) 0.6160(6) 0.0312(7) 0.043(2) Uani 1 1 d . . .
H19A H 0.2559 0.5640 0.0835 0.064 Uiso 1 1 calc R . .
H19B H 0.2413 0.5941 -0.0233 0.064 Uiso 1 1 calc R . .
H19C H 0.1971 0.6705 0.0450 0.064 Uiso 1 1 calc R . .
C5 C 0.1005(9) 0.5992(5) 0.3619(6) 0.0341(19) Uani 1 1 d . . .
H8A H 0.0444 0.5567 0.4126 0.041 Uiso 1 1 calc R . .
C15 C 0.3974(10) 0.7739(7) -0.2674(6) 0.041(2) Uani 1 1 d . . .
H22A H 0.3423 0.7572 -0.3129 0.061 Uiso 1 1 calc R . .
H22B H 0.5018 0.7739 -0.2919 0.061 Uiso 1 1 calc R . .
H22C H 0.3612 0.8374 -0.2535 0.061 Uiso 1 1 calc R . .
C22 C 0.9497(10) 0.6238(5) -0.1428(6) 0.038(2) Uani 1 1 d . . .
H16A H 1.0192 0.5731 -0.1176 0.057 Uiso 1 1 calc R . .
H16B H 0.9948 0.6559 -0.2023 0.057 Uiso 1 1 calc R . .
H16C H 0.8609 0.5959 -0.1510 0.057 Uiso 1 1 calc R . .
C19 C 0.7397(10) 0.9146(6) -0.2757(6) 0.040(2) Uani 1 1 d . . .
H13A H 0.7695 0.9281 -0.3422 0.060 Uiso 1 1 calc R . .
H13B H 0.7433 0.9723 -0.2490 0.060 Uiso 1 1 calc R . .
H13C H 0.6394 0.8944 -0.2634 0.060 Uiso 1 1 calc R . .
C12 C -0.4929(9) 0.9189(6) 0.3955(7) 0.041(2) Uani 1 1 d . . .
H6A H -0.5230 0.9783 0.4201 0.062 Uiso 1 1 calc R . .
H6B H -0.5588 0.8699 0.4258 0.062 Uiso 1 1 calc R . .
H6C H -0.4975 0.9300 0.3293 0.062 Uiso 1 1 calc R . .
C9 C -0.3467(10) 0.5937(6) 0.3797(7) 0.045(2) Uani 1 1 d . . .
H1A H -0.4191 0.5472 0.4053 0.067 Uiso 1 1 calc R . .
H1B H -0.2525 0.5710 0.4015 0.067 Uiso 1 1 calc R . .
H1C H -0.3345 0.6016 0.3125 0.067 Uiso 1 1 calc R . .
C10 C -0.2330(10) 0.9650(6) 0.3767(8) 0.047(2) Uani 1 1 d . . .
H4A H -0.2670 1.0206 0.4069 0.070 Uiso 1 1 calc R . .
H4B H -0.2330 0.9830 0.3103 0.070 Uiso 1 1 calc R . .
H4C H -0.1333 0.9426 0.3895 0.070 Uiso 1 1 calc R . .
C2 C 0.1311(9) 0.7290(6) 0.4895(5) 0.0315(18) Uani 1 1 d . . .
H11A H 0.2399 0.7156 0.4772 0.038 Uiso 1 1 calc R . .
C6 C 0.2629(10) 0.5661(7) 0.3619(7) 0.048(2) Uani 1 1 d . . .
H7A H 0.2811 0.5025 0.3443 0.071 Uiso 1 1 calc R . .
H7B H 0.2895 0.5637 0.4235 0.071 Uiso 1 1 calc R . .
H7C H 0.3223 0.6110 0.3180 0.071 Uiso 1 1 calc R . .
C4 C 0.0488(11) 0.5867(7) 0.2726(7) 0.047(2) Uani 1 1 d . . .
H9A H 0.0512 0.5185 0.2693 0.071 Uiso 1 1 calc R . .
H9B H 0.1136 0.6179 0.2204 0.071 Uiso 1 1 calc R . .
H9C H -0.0518 0.6155 0.2706 0.071 Uiso 1 1 calc R . .
C7 C -0.4339(11) 0.6770(7) 0.5151(7) 0.050(2) Uani 1 1 d . . .
H3A H -0.4990 0.6252 0.5364 0.074 Uiso 1 1 calc R . .
H3B H -0.4820 0.7362 0.5340 0.074 Uiso 1 1 calc R . .
H3C H -0.3423 0.6608 0.5420 0.074 Uiso 1 1 calc R . .
C13 C 0.4419(11) 0.6007(7) -0.1967(7) 0.048(2) Uani 1 1 d . . .
H24A H 0.3923 0.5802 -0.2428 0.072 Uiso 1 1 calc R . .
H24B H 0.4278 0.5557 -0.1392 0.072 Uiso 1 1 calc R . .
H24C H 0.5470 0.6026 -0.2188 0.072 Uiso 1 1 calc R . .
C3 C 0.1015(11) 0.8284(7) 0.5137(7) 0.051(2) Uani 1 1 d . . .
H12A H 0.1475 0.8318 0.5680 0.077 Uiso 1 1 calc R . .
H12B H -0.0046 0.8433 0.5267 0.077 Uiso 1 1 calc R . .
H12C H 0.1424 0.8746 0.4621 0.077 Uiso 1 1 calc R . .
C1 C 0.0728(10) 0.6539(7) 0.5699(6) 0.046(2) Uani 1 1 d . . .
H10A H 0.1219 0.6562 0.6232 0.069 Uiso 1 1 calc R . .
H10B H 0.0924 0.5903 0.5522 0.069 Uiso 1 1 calc R . .
H10C H -0.0332 0.6673 0.5855 0.069 Uiso 1 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
Tl2 0.03245(18) 0.03013(16) 0.02885(18) -0.00364(12) -0.00236(13) 0.00134(12)
Tl1 0.0505(2) 0.0443(2) 0.0343(2) 0.00303(15) -0.01037(16) -0.02116(16)
Se4 0.0252(4) 0.0212(3) 0.0260(4) -0.0066(3) -0.0034(3) -0.0019(3)
Se3 0.0267(4) 0.0234(4) 0.0344(4) -0.0080(3) -0.0035(3) 0.0012(3)
Se1 0.0273(4) 0.0437(5) 0.0224(4) -0.0019(3) -0.0047(3) -0.0027(3)
Se2 0.0288(4) 0.0353(4) 0.0342(5) 0.0041(3) 0.0003(3) -0.0096(3)
P2 0.0205(9) 0.0230(9) 0.0216(10) -0.0021(7) -0.0035(8) -0.0028(7)
P3 0.0220(9) 0.0199(9) 0.0254(10) -0.0064(7) -0.0005(8) -0.0030(7)
P4 0.0226(9) 0.0172(8) 0.0227(10) -0.0044(7) 0.0006(8) 0.0001(7)
P1 0.0205(9) 0.0232(9) 0.0214(10) -0.0019(7) 0.0007(8) -0.0049(7)
N1 0.018(3) 0.037(4) 0.023(3) -0.002(3) 0.000(3) -0.002(3)
N2 0.023(3) 0.022(3) 0.035(4) -0.011(3) 0.000(3) -0.001(2)
C8 0.023(4) 0.027(4) 0.034(5) 0.001(3) -0.005(3) -0.009(3)
C20 0.033(4) 0.025(4) 0.023(4) -0.005(3) 0.003(3) -0.004(3)
C17 0.034(4) 0.015(3) 0.033(4) 0.001(3) 0.002(3) -0.005(3)
C21 0.041(5) 0.040(5) 0.036(5) -0.006(4) 0.006(4) -0.008(4)
C18 0.034(5) 0.037(4) 0.028(4) -0.003(3) 0.008(4) -0.002(3)
C23 0.024(4) 0.020(4) 0.033(4) 0.002(3) -0.004(3) -0.001(3)
C11 0.031(4) 0.026(4) 0.030(4) -0.009(3) -0.005(3) -0.003(3)
C14 0.023(4) 0.038(4) 0.035(5) -0.010(4) -0.003(3) -0.006(3)
C24 0.043(5) 0.025(4) 0.034(5) 0.001(3) -0.007(4) 0.007(3)
C16 0.039(5) 0.044(5) 0.045(6) -0.006(4) 0.007(4) -0.020(4)
C5 0.039(5) 0.020(4) 0.040(5) -0.003(3) 0.002(4) -0.002(3)
C15 0.036(5) 0.055(6) 0.035(5) -0.015(4) -0.004(4) -0.010(4)
C22 0.045(5) 0.023(4) 0.044(5) -0.007(4) -0.006(4) 0.010(3)
C19 0.048(5) 0.042(5) 0.027(5) 0.001(4) -0.002(4) -0.001(4)
C12 0.034(5) 0.045(5) 0.049(6) -0.015(4) -0.013(4) 0.003(4)
C9 0.035(5) 0.031(4) 0.070(7) -0.005(4) -0.007(5) -0.014(4)
C10 0.044(5) 0.018(4) 0.078(7) -0.006(4) -0.009(5) -0.006(4)
C2 0.027(4) 0.042(5) 0.027(4) -0.006(3) -0.006(3) -0.006(3)
C6 0.046(6) 0.045(5) 0.050(6) -0.010(4) -0.006(5) 0.011(4)
C4 0.048(6) 0.046(5) 0.054(6) -0.028(5) -0.001(5) -0.004(4)
C7 0.047(6) 0.052(6) 0.043(6) 0.010(4) 0.009(4) -0.021(4)
C13 0.054(6) 0.043(5) 0.055(6) -0.025(5) -0.013(5) -0.002(4)
C3 0.055(6) 0.057(6) 0.051(6) -0.024(5) -0.015(5) -0.010(5)
C1 0.045(5) 0.065(6) 0.024(5) 0.007(4) -0.004(4) -0.007(5)

_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
Tl2 Se4 3.2290(13) . ?
Tl2 Se1 3.2888(14) 1_655 ?
Tl2 Se3 3.3138(12) . ?
Tl2 Se4 3.3254(14) 2_675 ?
Tl2 Se3 3.4816(13) 2_675 ?
Tl2 Se2 3.6472(16) . ?
Tl2 Tl2 3.7652(14) 2_675 ?
Tl2 Tl1 4.3176(10) . ?
Tl1 Se2 3.0505(13) . ?
Tl1 Se1 3.0603(13) . ?
Tl1 Se4 3.4212(12) 1_455 ?
Tl1 Se4 3.6039(14) 2_675 ?
Tl1 Se3 3.6215(15) . ?
Tl1 Tl1 4.0317(15) 2_575 ?
Tl1 Se3 4.3748(17) 2_575 ?
Se4 P4 2.1783(19) . ?
Se3 P3 2.177(2) . ?
Se1 P1 2.166(2) . ?
Se1 Tl2 3.2888(14) 1_455 ?
Se2 P2 2.166(2) . ?
P2 N1 1.585(6) . ?
P2 C5 1.836(7) . ?
P2 C2 1.837(8) . ?
P3 N2 1.586(6) . ?
P3 C17 1.841(7) . ?
P3 C14 1.843(8) . ?
P4 N2 1.591(6) . ?
P4 C20 1.828(8) . ?
P4 C23 1.834(7) . ?
P1 N1 1.591(6) . ?
P1 C11 1.831(7) . ?
P1 C8 1.835(7) . ?
C8 C7 1.523(12) . ?
C8 C9 1.543(11) . ?
C20 C19 1.519(11) . ?
C20 C21 1.527(11) . ?
C17 C16 1.519(11) . ?
C17 C18 1.525(11) . ?
C23 C22 1.524(11) . ?
C23 C24 1.530(11) . ?
C11 C10 1.531(11) . ?
C11 C12 1.532(11) . ?
C14 C15 1.525(12) . ?
C14 C13 1.539(12) . ?
C5 C4 1.526(12) . ?
C5 C6 1.528(12) . ?
C2 C3 1.512(12) . ?
C2 C1 1.538(11) . ?

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
Se4 Tl2 Se1 70.17(3) . 1_655 ?
Se4 Tl2 Se3 77.82(3) . . ?
Se1 Tl2 Se3 126.86(3) 1_655 . ?
Se4 Tl2 Se4 109.89(3) . 2_675 ?
Se1 Tl2 Se4 164.03(2) 1_655 2_675 ?
Se3 Tl2 Se4 67.25(3) . 2_675 ?
Se4 Tl2 Se3 66.32(3) . 2_675 ?
Se1 Tl2 Se3 91.87(3) 1_655 2_675 ?
Se3 Tl2 Se3 112.76(3) . 2_675 ?
Se4 Tl2 Se3 74.25(3) 2_675 2_675 ?
Se4 Tl2 Se2 149.20(2) . . ?
Se1 Tl2 Se2 96.79(3) 1_655 . ?
Se3 Tl2 Se2 89.64(3) . . ?
Se4 Tl2 Se2 90.26(3) 2_675 . ?
Se3 Tl2 Se2 143.81(3) 2_675 . ?
Se4 Tl2 Tl2 56.15(3) . 2_675 ?
Se1 Tl2 Tl2 123.93(3) 1_655 2_675 ?
Se3 Tl2 Tl2 58.50(2) . 2_675 ?
Se4 Tl2 Tl2 53.75(3) 2_675 2_675 ?
Se3 Tl2 Tl2 54.25(3) 2_675 2_675 ?
Se2 Tl2 Tl2 137.79(3) . 2_675 ?
Se4 Tl2 Tl1 132.58(2) . . ?
Se1 Tl2 Tl1 137.76(2) 1_655 . ?
Se3 Tl2 Tl1 54.77(3) . . ?
Se4 Tl2 Tl1 54.41(3) 2_675 . ?
Se3 Tl2 Tl1 128.38(3) 2_675 . ?
Se2 Tl2 Tl1 44.04(2) . . ?
Tl2 Tl2 Tl1 93.80(3) 2_675 . ?
Se4 Tl2 Tl1 31.931(18) . 2_675 ?
Se1 Tl2 Tl1 79.33(3) 1_655 2_675 ?
Se3 Tl2 Tl1 95.08(3) . 2_675 ?
Se4 Tl2 Tl1 92.77(3) 2_675 2_675 ?
Se3 Tl2 Tl1 34.39(2) 2_675 2_675 ?
Se2 Tl2 Tl1 175.102(16) . 2_675 ?
Tl2 Tl2 Tl1 46.76(2) 2_675 2_675 ?
Tl1 Tl2 Tl1 140.560(18) . 2_675 ?
Se4 Tl2 Se2 61.72(2) . 1_655 ?
Se1 Tl2 Se2 20.245(18) 1_655 1_655 ?
Se3 Tl2 Se2 133.87(3) . 1_655 ?
Se4 Tl2 Se2 145.18(2) 2_675 1_655 ?
Se3 Tl2 Se2 71.65(3) 2_675 1_655 ?
Se2 Tl2 Se2 113.57(3) . 1_655 ?
Tl2 Tl2 Se2 108.59(3) 2_675 1_655 ?
Tl1 Tl2 Se2 157.004(14) . 1_655 ?
Tl1 Tl2 Se2 62.03(2) 2_675 1_655 ?
Se2 Tl1 Se1 87.63(3) . . ?
Se2 Tl1 Se4 154.15(2) . 1_455 ?
Se1 Tl1 Se4 70.37(3) . 1_455 ?
Se2 Tl1 Se4 95.68(3) . 2_675 ?
Se1 Tl1 Se4 155.06(3) . 2_675 ?
Se4 Tl1 Se4 110.01(3) 1_455 2_675 ?
Se2 Tl1 Se3 94.44(3) . . ?
Se1 Tl1 Se3 143.36(3) . . ?
Se4 Tl1 Se3 95.45(3) 1_455 . ?
Se4 Tl1 Se3 61.18(3) 2_675 . ?
Se2 Tl1 Tl1 148.45(2) . 2_575 ?
Se1 Tl1 Tl1 121.70(3) . 2_575 ?
Se4 Tl1 Tl1 57.13(3) 1_455 2_575 ?
Se4 Tl1 Tl1 52.88(3) 2_675 2_575 ?
Se3 Tl1 Tl1 69.49(3) . 2_575 ?
Se2 Tl1 Tl2 56.22(3) . . ?
Se1 Tl1 Tl2 143.52(2) . . ?
Se4 Tl1 Tl2 142.40(2) 1_455 . ?
Se4 Tl1 Tl2 48.62(3) 2_675 . ?
Se3 Tl1 Tl2 48.37(2) . . ?
Tl1 Tl1 Tl2 94.67(3) 2_575 . ?
Se2 Tl1 Se3 136.16(3) . 2_575 ?
Se1 Tl1 Se3 79.63(3) . 2_575 ?
Se4 Tl1 Se3 54.64(3) 1_455 2_575 ?
Se4 Tl1 Se3 80.96(2) 2_675 2_575 ?
Se3 Tl1 Se3 120.33(3) . 2_575 ?
Tl1 Tl1 Se3 50.84(3) 2_575 2_575 ?
Tl2 Tl1 Se3 128.68(2) . 2_575 ?
P4 Se4 Tl2 117.77(6) . . ?
P3 Se3 Tl2 104.34(6) . . ?
P3 Se3 Tl1 128.35(6) . . ?
Tl2 Se3 Tl1 76.86(3) . . ?
P1 Se1 Tl1 115.00(6) . . ?
P1 Se1 Tl2 121.99(6) . 1_455 ?
Tl1 Se1 Tl2 102.53(3) . 1_455 ?
P2 Se2 Tl1 115.78(6) . . ?
P2 Se2 Tl2 161.77(6) . . ?
Tl1 Se2 Tl2 79.73(3) . . ?
N1 P2 C5 108.4(4) . . ?
N1 P2 C2 105.5(4) . . ?
C5 P2 C2 106.0(4) . . ?
N1 P2 Se2 121.5(3) . . ?
C5 P2 Se2 108.5(3) . . ?
C2 P2 Se2 105.8(3) . . ?
N2 P3 C17 107.7(4) . . ?
N2 P3 C14 105.4(3) . . ?
C17 P3 C14 105.5(4) . . ?
N2 P3 Se3 120.3(2) . . ?
C17 P3 Se3 109.0(3) . . ?
C14 P3 Se3 107.9(3) . . ?
N2 P4 C20 107.6(4) . . ?
N2 P4 C23 107.6(3) . . ?
C20 P4 C23 104.5(4) . . ?
N2 P4 Se4 119.8(2) . . ?
C20 P4 Se4 108.3(2) . . ?
C23 P4 Se4 108.0(3) . . ?
N1 P1 C11 107.6(3) . . ?
N1 P1 C8 107.2(3) . . ?
C11 P1 C8 105.0(4) . . ?
N1 P1 Se1 119.2(2) . . ?
C11 P1 Se1 109.8(3) . . ?
C8 P1 Se1 107.1(3) . . ?
P2 N1 P1 142.6(4) . . ?
P3 N2 P4 144.1(4) . . ?
C7 C8 C9 109.8(7) . . ?
C7 C8 P1 112.4(6) . . ?
C9 C8 P1 109.8(5) . . ?
C19 C20 C21 110.8(7) . . ?
C19 C20 P4 111.4(5) . . ?
C21 C20 P4 112.7(6) . . ?
C16 C17 C18 111.0(7) . . ?
C16 C17 P3 113.6(6) . . ?
C18 C17 P3 110.7(5) . . ?
C22 C23 C24 110.4(6) . . ?
C22 C23 P4 112.3(6) . . ?
C24 C23 P4 111.5(5) . . ?
C10 C11 C12 110.6(7) . . ?
C10 C11 P1 109.9(6) . . ?
C12 C11 P1 113.7(5) . . ?
C15 C14 C13 111.5(7) . . ?
C15 C14 P3 110.6(5) . . ?
C13 C14 P3 111.9(6) . . ?
C4 C5 C6 110.8(7) . . ?
C4 C5 P2 110.5(6) . . ?
C6 C5 P2 113.7(6) . . ?
C3 C2 C1 111.1(8) . . ?
C3 C2 P2 110.6(6) . . ?
C1 C2 P2 111.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.172

#===END

data_compound3c
_database_code_depnum_ccdc_archive 'CCDC 750268'
#TrackingRef 'Crystallographic_Data.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 N P2 S2 Tl'
_chemical_formula_sum            'C12 H28 N P2 S2 Tl'
_chemical_formula_weight         516.78

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.3507(17)
_cell_length_b                   9.2269(18)
_cell_length_c                   13.319(3)
_cell_angle_alpha                108.92(3)
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                104.88(3)
_cell_volume                     906.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12739
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.49

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    9.303
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1548
_exptl_absorpt_correction_T_max  0.7073
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski and Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Nonius KappaCCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12739
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4105
_reflns_number_gt                3971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_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^)+(0.0385P)^2^+3.7017P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_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
Tl1 Tl 0.28084(2) 0.54484(2) 0.546051(14) 0.02839(7) Uani 1 1 d . . .
S1 S -0.02184(15) 0.25366(13) 0.44859(9) 0.0236(2) Uani 1 1 d . . .
P1 P 0.01055(14) 0.09587(12) 0.31320(8) 0.0169(2) Uani 1 1 d . . .
C1 C -0.3325(6) -0.0113(6) 0.2014(4) 0.0310(10) Uani 1 1 d . . .
H1A H -0.4392 -0.1026 0.1634 0.046 Uiso 1 1 calc R . .
H1B H -0.2954 0.0375 0.1500 0.046 Uiso 1 1 calc R . .
H1C H -0.3518 0.0701 0.2627 0.046 Uiso 1 1 calc R . .
C2 C -0.1934(6) -0.0718(5) 0.2455(3) 0.0210(8) Uani 1 1 d . . .
H2A H -0.1753 -0.1530 0.1812 0.025 Uiso 1 1 calc R . .
C3 C -0.2528(6) -0.1580(6) 0.3199(4) 0.0290(10) Uani 1 1 d . . .
H3A H -0.3569 -0.2510 0.2782 0.044 Uiso 1 1 calc R . .
H3B H -0.2773 -0.0827 0.3819 0.044 Uiso 1 1 calc R . .
H3C H -0.1624 -0.1959 0.3475 0.044 Uiso 1 1 calc R . .
C4 C 0.1733(7) -0.1396(6) 0.2679(4) 0.0302(10) Uani 1 1 d . . .
H4A H 0.2539 -0.1857 0.2973 0.045 Uiso 1 1 calc R . .
H4B H 0.2133 -0.1032 0.2120 0.045 Uiso 1 1 calc R . .
H4C H 0.0596 -0.2224 0.2349 0.045 Uiso 1 1 calc R . .
C5 C 0.1627(5) 0.0052(5) 0.3614(4) 0.0201(8) Uani 1 1 d . . .
H5A H 0.1216 -0.0350 0.4172 0.024 Uiso 1 1 calc R . .
C6 C 0.3416(6) 0.1310(6) 0.4168(4) 0.0270(9) Uani 1 1 d . . .
H6A H 0.4212 0.0788 0.4392 0.040 Uiso 1 1 calc R . .
H6B H 0.3368 0.2171 0.4817 0.040 Uiso 1 1 calc R . .
H6C H 0.3813 0.1779 0.3651 0.040 Uiso 1 1 calc R . .
N1 N 0.0641(5) 0.1550(4) 0.2196(3) 0.0201(7) Uani 1 1 d . . .
P2 P 0.16088(14) 0.31554(13) 0.20303(8) 0.0185(2) Uani 1 1 d . . .
C7 C -0.0982(7) 0.4492(6) 0.2321(4) 0.0300(10) Uani 1 1 d . . .
H7A H -0.1805 0.4936 0.2027 0.045 Uiso 1 1 calc R . .
H7B H -0.0187 0.5324 0.3005 0.045 Uiso 1 1 calc R . .
H7C H -0.1599 0.3556 0.2468 0.045 Uiso 1 1 calc R . .
C8 C 0.0026(6) 0.3956(5) 0.1480(4) 0.0254(9) Uani 1 1 d . . .
H8A H 0.0667 0.4936 0.1361 0.031 Uiso 1 1 calc R . .
C9 C -0.1174(7) 0.2734(7) 0.0378(4) 0.0332(11) Uani 1 1 d . . .
H9A H -0.2020 0.3190 0.0125 0.050 Uiso 1 1 calc R . .
H9B H -0.1767 0.1734 0.0463 0.050 Uiso 1 1 calc R . .
H9C H -0.0507 0.2494 -0.0162 0.050 Uiso 1 1 calc R . .
C10 C 0.4013(6) 0.1822(7) 0.1265(4) 0.0312(10) Uani 1 1 d . . .
H10A H 0.4510 0.1434 0.0651 0.047 Uiso 1 1 calc R . .
H10B H 0.3495 0.0920 0.1474 0.047 Uiso 1 1 calc R . .
H10C H 0.4915 0.2672 0.1893 0.047 Uiso 1 1 calc R . .
C11 C 0.2641(6) 0.2508(5) 0.0919(4) 0.0222(8) Uani 1 1 d . . .
H11A H 0.1740 0.1610 0.0284 0.027 Uiso 1 1 calc R . .
C12 C 0.3375(8) 0.3862(7) 0.0522(5) 0.0364(12) Uani 1 1 d . . .
H12A H 0.3961 0.3473 -0.0042 0.055 Uiso 1 1 calc R . .
H12B H 0.4193 0.4802 0.1143 0.055 Uiso 1 1 calc R . .
H12C H 0.2440 0.4177 0.0211 0.055 Uiso 1 1 calc R . .
S2 S 0.33886(16) 0.50301(14) 0.32923(9) 0.0278(2) Uani 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
Tl1 0.02671(11) 0.02686(11) 0.02500(11) 0.00444(7) 0.00550(7) 0.00576(7)
S1 0.0298(5) 0.0195(5) 0.0191(5) 0.0048(4) 0.0082(4) 0.0066(4)
P1 0.0204(5) 0.0129(4) 0.0158(5) 0.0061(4) 0.0046(4) 0.0024(4)
C1 0.023(2) 0.030(2) 0.036(3) 0.014(2) 0.0013(19) 0.0038(19)
C2 0.023(2) 0.0167(19) 0.0185(19) 0.0056(15) 0.0032(15) 0.0011(16)
C3 0.029(2) 0.024(2) 0.031(2) 0.0163(19) 0.0043(19) -0.0035(18)
C4 0.036(3) 0.019(2) 0.035(3) 0.0091(19) 0.008(2) 0.0113(19)
C5 0.022(2) 0.0154(18) 0.0218(19) 0.0089(16) 0.0041(15) 0.0025(15)
C6 0.023(2) 0.028(2) 0.027(2) 0.0116(19) 0.0020(17) 0.0065(18)
N1 0.0262(18) 0.0161(16) 0.0169(16) 0.0078(13) 0.0074(14) 0.0021(14)
P2 0.0245(5) 0.0137(5) 0.0162(5) 0.0061(4) 0.0070(4) 0.0030(4)
C7 0.035(3) 0.024(2) 0.035(3) 0.013(2) 0.016(2) 0.012(2)
C8 0.035(2) 0.020(2) 0.028(2) 0.0150(18) 0.0132(19) 0.0100(18)
C9 0.039(3) 0.036(3) 0.029(2) 0.016(2) 0.005(2) 0.016(2)
C10 0.027(2) 0.037(3) 0.031(2) 0.013(2) 0.0127(19) 0.011(2)
C11 0.028(2) 0.019(2) 0.0187(19) 0.0077(16) 0.0082(16) 0.0042(17)
C12 0.050(3) 0.029(2) 0.033(3) 0.015(2) 0.023(2) 0.005(2)
S2 0.0313(6) 0.0200(5) 0.0222(5) 0.0048(4) 0.0053(4) -0.0025(4)

_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 S2 2.9196(13) . ?
Tl1 S1 2.9223(19) . ?
Tl1 S1 3.1885(14) 2_566 ?
Tl1 S2 3.5528(16) 2_666 ?
S1 P1 2.0232(16) . ?
P1 N1 1.593(4) . ?
P1 C5 1.836(4) . ?
P1 C2 1.839(4) . ?
C1 C2 1.530(6) . ?
C2 C3 1.523(6) . ?
C4 C5 1.536(6) . ?
C5 C6 1.530(6) . ?
N1 P2 1.596(4) . ?
P2 C11 1.836(4) . ?
P2 C8 1.840(5) . ?
P2 S2 2.0141(19) . ?
C7 C8 1.532(6) . ?
C8 C9 1.525(7) . ?
C10 C11 1.525(7) . ?
C11 C12 1.533(6) . ?

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
S2 Tl1 S1 90.36(5) . . ?
S2 Tl1 S1 100.07(4) . 2_566 ?
S1 Tl1 S1 86.70(4) . 2_566 ?
S2 Tl1 S2 99.13(4) . 2_666 ?
S1 Tl1 S2 116.05(4) . 2_666 ?
S1 Tl1 S2 149.99(3) 2_566 2_666 ?
P1 S1 Tl1 109.60(6) . . ?
N1 P1 C5 110.5(2) . . ?
N1 P1 C2 105.73(19) . . ?
C5 P1 C2 105.3(2) . . ?
N1 P1 S1 119.94(14) . . ?
C5 P1 S1 106.82(15) . . ?
C2 P1 S1 107.63(15) . . ?
C3 C2 C1 110.5(4) . . ?
C3 C2 P1 112.9(3) . . ?
C1 C2 P1 110.4(3) . . ?
C6 C5 C4 109.6(4) . . ?
C6 C5 P1 111.1(3) . . ?
C4 C5 P1 112.1(3) . . ?
P1 N1 P2 140.7(2) . . ?
N1 P2 C11 106.1(2) . . ?
N1 P2 C8 109.6(2) . . ?
C11 P2 C8 104.6(2) . . ?
N1 P2 S2 120.40(15) . . ?
C11 P2 S2 107.69(16) . . ?
C8 P2 S2 107.24(16) . . ?
C9 C8 C7 111.2(4) . . ?
C9 C8 P2 111.9(3) . . ?
C7 C8 P2 110.0(3) . . ?
C10 C11 C12 111.2(4) . . ?
C10 C11 P2 110.6(3) . . ?
C12 C11 P2 112.7(3) . . ?
P2 S2 Tl1 115.24(6) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.151