# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'James Gardinier'
_publ_contact_author_address     
;
Chemistry
Marquette University
Milwaukee
WI
53201-1881
UNITED STATES OF AMERICA
;

_publ_contact_author_email       JAMES.GARDINIER@MARQUETTE.EDU

_publ_section_title              
;
A 'Metallic Tape' Stabilized by an Unprecedented
(mu5-k2, k2, k2, k1, k1-) Scorpionate Binding Mode.
;
loop_
_publ_author_name
'James Gardinier'
'Chengeto Gwengo'
'Sergey V. Lindeman'
'Rosalice M. Silva'

data_gard1na2
_database_code_depnum_ccdc_archive 'CCDC 631340'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Tl)^+^,(C6 H4 B N6 S6)^-^, (C3 H7 N O)'
_chemical_formula_sum            'C9 H11 B N7 O S6 Tl'
_chemical_formula_weight         640.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -4.1627 8.0900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.1394(2)
_cell_length_b                   18.5785(5)
_cell_length_c                   22.8438(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.218(2)
_cell_angle_gamma                90.00
_cell_volume                     3877.92(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6138
_cell_measurement_theta_min      3
_cell_measurement_theta_max      61

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    22.196
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1254
_exptl_absorpt_correction_T_max  0.3056
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23305
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         61.60
_reflns_number_total             5552
_reflns_number_gt                5120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'

_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^)+(0.0166P)^2^+11.6234P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5552
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.15301(2) 0.581022(11) 0.446276(10) 0.02228(8) Uani 1 1 d . . .
Tl2 Tl -0.38779(2) 0.613866(12) 0.434749(10) 0.02262(8) Uani 1 1 d . . .
S1 S 0.13167(14) 0.40611(7) 0.47153(6) 0.0217(3) Uani 1 1 d . . .
S2 S 0.28315(13) 0.38098(7) 0.35664(6) 0.0193(3) Uani 1 1 d . . .
S3 S -0.10468(15) 0.61544(7) 0.35241(7) 0.0270(3) Uani 1 1 d . . .
S4 S -0.27950(15) 0.56620(8) 0.24682(7) 0.0295(3) Uani 1 1 d . . .
S5 S -0.43287(14) 0.43889(7) 0.45519(6) 0.0232(3) Uani 1 1 d . . .
S6 S -0.41062(13) 0.28198(7) 0.42353(6) 0.0204(3) Uani 1 1 d . . .
N1 N 0.0217(4) 0.4225(2) 0.36144(19) 0.0160(10) Uani 1 1 d . . .
N2 N 0.0468(4) 0.4151(2) 0.3025(2) 0.0206(10) Uani 1 1 d . . .
N3 N -0.2120(4) 0.4812(2) 0.32889(19) 0.0179(10) Uani 1 1 d . . .
N4 N -0.2931(5) 0.4393(2) 0.2894(2) 0.0253(11) Uani 1 1 d . . .
N5 N -0.2196(4) 0.3723(2) 0.39445(19) 0.0154(10) Uani 1 1 d . . .
N6 N -0.1718(4) 0.3080(2) 0.37146(19) 0.0186(10) Uani 1 1 d . . .
B1 B -0.1341(6) 0.4436(3) 0.3813(3) 0.0146(13) Uani 1 1 d . . .
C1 C 0.1339(5) 0.4054(2) 0.3972(2) 0.0141(11) Uani 1 1 d . . .
C2 C 0.1784(6) 0.3935(3) 0.2939(3) 0.0216(13) Uani 1 1 d . . .
C3 C -0.1932(5) 0.5504(3) 0.3138(2) 0.0223(13) Uani 1 1 d . . .
C4 C -0.3338(6) 0.4778(3) 0.2454(3) 0.0293(14) Uani 1 1 d . . .
C5 C -0.3450(5) 0.3697(3) 0.4234(2) 0.0172(12) Uani 1 1 d . . .
C6 C -0.2614(6) 0.2571(3) 0.3833(2) 0.0202(12) Uani 1 1 d . . .
H1B H -0.123(5) 0.479(3) 0.421(2) 0.026(15) Uiso 1 1 d . . .
H2 H 0.207(6) 0.382(3) 0.256(3) 0.028(17) Uiso 1 1 d . . .
H4 H -0.395(5) 0.460(2) 0.213(2) 0.011(12) Uiso 1 1 d . . .
H6 H -0.245(5) 0.211(3) 0.371(2) 0.016(14) Uiso 1 1 d . . .
S1A S -0.63847(15) 0.56947(7) 0.33148(7) 0.0251(3) Uani 1 1 d . . .
S2A S -0.83742(15) 0.62078(8) 0.23399(7) 0.0286(3) Uani 1 1 d . . .
S3A S -0.93999(15) 0.75085(7) 0.45975(7) 0.0299(3) Uani 1 1 d . . .
S4A S -0.94362(14) 0.90098(7) 0.41198(6) 0.0240(3) Uani 1 1 d . . .
S5A S -0.39636(15) 0.78165(8) 0.45302(6) 0.0287(3) Uani 1 1 d . . .
S6A S -0.25606(14) 0.80484(7) 0.33590(6) 0.0260(3) Uani 1 1 d . . .
N1A N -0.7546(4) 0.7033(2) 0.31512(19) 0.0178(10) Uani 1 1 d . . .
N2A N -0.8435(5) 0.7462(2) 0.2794(2) 0.0249(11) Uani 1 1 d . . .
N3A N -0.7525(4) 0.8106(2) 0.38258(19) 0.0178(10) Uani 1 1 d . . .
N4A N -0.7179(5) 0.8735(2) 0.3524(2) 0.0248(11) Uani 1 1 d . . .
N5A N -0.5150(4) 0.7609(2) 0.34451(19) 0.0169(10) Uani 1 1 d . . .
N6A N -0.4943(5) 0.7655(2) 0.2852(2) 0.0211(10) Uani 1 1 d . . .
B1A B -0.6699(6) 0.7402(3) 0.3672(3) 0.0169(13) Uani 1 1 d . . .
C1A C -0.7383(6) 0.6350(3) 0.2983(2) 0.0206(12) Uani 1 1 d . . .
C2A C -0.8921(6) 0.7089(3) 0.2359(3) 0.0285(14) Uani 1 1 d . . .
C3A C -0.8685(5) 0.8147(3) 0.4171(2) 0.0217(13) Uani 1 1 d . . .
C4A C -0.8090(6) 0.9236(3) 0.3643(3) 0.0245(13) Uani 1 1 d . . .
C5A C -0.4016(6) 0.7811(3) 0.3791(2) 0.0207(12) Uani 1 1 d . . .
C6A C -0.3642(6) 0.7884(3) 0.2748(3) 0.0228(13) Uani 1 1 d . . .
H1BA H -0.658(5) 0.703(3) 0.410(2) 0.015(13) Uiso 1 1 d . . .
H2A H -0.947(5) 0.733(3) 0.209(2) 0.013(13) Uiso 1 1 d . . .
H4A H -0.797(6) 0.972(3) 0.351(2) 0.031(16) Uiso 1 1 d . . .
H6A H -0.337(6) 0.794(3) 0.239(3) 0.028(18) Uiso 1 1 d . . .
O1S O 0.4875(4) 0.86308(19) 0.62444(18) 0.0334(10) Uani 1 1 d . . .
N1S N 0.3920(5) 0.9597(2) 0.5763(2) 0.0256(11) Uani 1 1 d . . .
C1S C 0.4642(6) 0.9271(3) 0.6201(3) 0.0306(14) Uani 1 1 d . . .
H1S H 0.5009 0.9569 0.6509 0.037 Uiso 1 1 calc R . .
C2S C 0.3233(7) 0.9169(4) 0.5305(3) 0.0451(18) Uani 1 1 d . . .
H2S1 H 0.3262 0.9432 0.4933 0.068 Uiso 1 1 calc R . .
H2S2 H 0.2213 0.9073 0.5404 0.068 Uiso 1 1 calc R . .
H2S3 H 0.3759 0.8712 0.5267 0.068 Uiso 1 1 calc R . .
C3S C 0.3599(8) 1.0353(4) 0.5779(4) 0.063(2) Uani 1 1 d . . .
H3S1 H 0.3962 1.0584 0.5425 0.094 Uiso 1 1 calc R . .
H3S2 H 0.4078 1.0569 0.6125 0.094 Uiso 1 1 calc R . .
H3S3 H 0.2539 1.0423 0.5799 0.094 Uiso 1 1 calc R . .
O1Q O 1.0359(4) 0.9477(2) 0.63867(17) 0.0302(10) Uani 1 1 d . . .
N1Q N 0.8965(4) 0.8572(2) 0.6006(2) 0.0213(10) Uani 1 1 d . . .
C1Q C 0.9841(6) 0.8867(3) 0.6401(3) 0.0245(13) Uani 1 1 d . . .
H1Q H 1.0102 0.8579 0.6731 0.029 Uiso 1 1 calc R . .
C2Q C 0.8473(6) 0.8980(3) 0.5489(3) 0.0287(14) Uani 1 1 d . . .
H2Q1 H 0.7468 0.9147 0.5544 0.043 Uiso 1 1 calc R . .
H2Q2 H 0.8503 0.8670 0.5143 0.043 Uiso 1 1 calc R . .
H2Q3 H 0.9117 0.9395 0.5435 0.043 Uiso 1 1 calc R . .
C3Q C 0.8382(6) 0.7851(3) 0.6051(3) 0.0334(16) Uani 1 1 d . . .
H3Q1 H 0.8777 0.7621 0.6407 0.050 Uiso 1 1 calc R . .
H3Q2 H 0.8661 0.7570 0.5708 0.050 Uiso 1 1 calc R . .
H3Q3 H 0.7312 0.7873 0.6070 0.050 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
Tl1 0.02228(12) 0.02211(13) 0.02254(16) -0.00043(9) 0.00244(9) -0.00162(9)
Tl2 0.02030(12) 0.02542(13) 0.02208(16) 0.00399(9) -0.00128(9) -0.00075(9)
S1 0.0181(7) 0.0311(8) 0.0158(9) 0.0022(6) -0.0009(5) 0.0017(5)
S2 0.0163(6) 0.0202(7) 0.0216(9) -0.0001(5) 0.0034(5) 0.0027(5)
S3 0.0261(7) 0.0226(7) 0.0322(10) 0.0051(6) 0.0008(6) -0.0037(6)
S4 0.0300(8) 0.0343(8) 0.0240(10) 0.0078(6) -0.0031(6) 0.0068(6)
S5 0.0198(7) 0.0208(7) 0.0292(9) -0.0079(6) 0.0091(6) 0.0005(5)
S6 0.0191(7) 0.0184(7) 0.0239(9) 0.0005(5) 0.0031(5) 0.0002(5)
N1 0.016(2) 0.022(2) 0.010(3) -0.0003(18) 0.0019(18) -0.0018(18)
N2 0.018(2) 0.031(3) 0.013(3) -0.0041(19) 0.0014(18) -0.0001(19)
N3 0.019(2) 0.018(2) 0.017(3) -0.0015(18) -0.0030(18) 0.0016(18)
N4 0.019(2) 0.033(3) 0.024(3) -0.005(2) -0.007(2) 0.005(2)
N5 0.011(2) 0.018(2) 0.017(3) -0.0019(18) 0.0011(17) 0.0018(17)
N6 0.019(2) 0.019(2) 0.017(3) -0.0038(18) 0.0001(18) 0.0045(19)
B1 0.012(3) 0.016(3) 0.015(4) -0.001(2) 0.000(2) 0.001(2)
C1 0.013(3) 0.009(2) 0.021(3) 0.001(2) -0.001(2) -0.0024(19)
C2 0.020(3) 0.023(3) 0.022(4) -0.004(2) 0.004(2) -0.003(2)
C3 0.017(3) 0.031(3) 0.019(4) 0.004(2) 0.007(2) 0.006(2)
C4 0.027(3) 0.033(3) 0.027(4) -0.005(3) -0.006(3) 0.009(3)
C5 0.015(3) 0.021(3) 0.015(3) -0.003(2) -0.005(2) 0.000(2)
C6 0.025(3) 0.016(3) 0.020(4) -0.001(2) 0.003(2) 0.005(2)
S1A 0.0263(7) 0.0194(7) 0.0295(9) -0.0029(6) -0.0001(6) -0.0003(5)
S2A 0.0317(8) 0.0330(8) 0.0211(9) -0.0040(6) -0.0025(6) -0.0063(6)
S3A 0.0303(8) 0.0228(7) 0.0373(10) -0.0005(6) 0.0166(7) -0.0028(6)
S4A 0.0222(7) 0.0201(7) 0.0298(10) -0.0032(6) 0.0015(6) 0.0015(5)
S5A 0.0328(8) 0.0351(8) 0.0183(9) -0.0032(6) -0.0031(6) -0.0098(6)
S6A 0.0210(7) 0.0294(8) 0.0278(9) -0.0006(6) 0.0034(6) -0.0075(6)
N1A 0.016(2) 0.022(2) 0.016(3) 0.0025(18) 0.0005(18) -0.0014(18)
N2A 0.022(2) 0.030(3) 0.022(3) 0.004(2) -0.005(2) -0.003(2)
N3A 0.021(2) 0.018(2) 0.014(3) 0.0042(18) 0.0012(19) -0.0008(18)
N4A 0.032(3) 0.022(3) 0.021(3) 0.005(2) 0.007(2) 0.000(2)
N5A 0.018(2) 0.021(2) 0.011(3) 0.0026(18) -0.0003(18) -0.0044(18)
N6A 0.022(3) 0.027(3) 0.015(3) 0.0007(19) 0.0023(19) 0.0012(19)
B1A 0.016(3) 0.018(3) 0.017(4) -0.004(2) 0.000(2) -0.002(2)
C1A 0.022(3) 0.023(3) 0.016(3) 0.000(2) 0.004(2) -0.005(2)
C2A 0.027(3) 0.037(4) 0.021(4) 0.009(3) -0.007(3) -0.004(3)
C3A 0.020(3) 0.024(3) 0.021(4) -0.003(2) -0.006(2) -0.003(2)
C4A 0.028(3) 0.021(3) 0.025(4) 0.000(2) -0.001(2) 0.002(3)
C5A 0.025(3) 0.015(3) 0.023(4) 0.000(2) 0.000(2) -0.002(2)
C6A 0.027(3) 0.027(3) 0.015(4) 0.001(2) 0.006(2) 0.002(2)
O1S 0.043(2) 0.019(2) 0.038(3) 0.0027(17) -0.009(2) 0.0040(18)
N1S 0.022(2) 0.024(3) 0.031(3) 0.002(2) -0.007(2) 0.0025(19)
C1S 0.030(3) 0.030(4) 0.032(4) 0.004(3) 0.001(3) -0.001(3)
C2S 0.049(4) 0.051(4) 0.035(5) 0.005(3) -0.014(3) 0.001(3)
C3S 0.066(5) 0.032(4) 0.090(7) 0.005(4) -0.020(5) 0.015(4)
O1Q 0.033(2) 0.024(2) 0.033(3) -0.0043(17) -0.0054(18) -0.0062(18)
N1Q 0.018(2) 0.020(2) 0.026(3) -0.001(2) -0.001(2) -0.0008(18)
C1Q 0.022(3) 0.025(3) 0.027(4) -0.004(2) 0.003(2) 0.002(2)
C2Q 0.036(3) 0.021(3) 0.029(4) -0.004(2) -0.004(3) -0.004(2)
C3Q 0.022(3) 0.015(3) 0.063(5) -0.007(3) 0.002(3) -0.005(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 S3 3.2153(14) . ?
Tl1 S1 3.2494(14) 3_566 ?
Tl1 S1A 3.2814(15) 1_655 ?
Tl1 S3A 3.2837(14) 1_655 ?
Tl1 S1 3.3068(13) . ?
Tl1 S5 3.3913(14) 3_566 ?
Tl2 S5A 3.1462(15) . ?
Tl2 S1 3.1603(13) 3_566 ?
Tl2 S5 3.1849(14) 3_466 ?
Tl2 S3 3.2312(15) . ?
Tl2 S5 3.3112(13) . ?
Tl2 S1A 3.3563(14) . ?
S1 C1 1.699(6) . ?
S1 Tl2 3.1603(13) 3_566 ?
S1 Tl1 3.2494(14) 3_566 ?
S2 C2 1.722(6) . ?
S2 C1 1.725(5) . ?
S3 C3 1.692(6) . ?
S4 C4 1.715(6) . ?
S4 C3 1.732(6) . ?
S5 C5 1.687(5) . ?
S5 Tl2 3.1849(14) 3_466 ?
S5 Tl1 3.3913(14) 3_566 ?
S6 C6 1.723(6) . ?
S6 C5 1.737(5) . ?
N1 C1 1.336(6) . ?
N1 N2 1.378(6) . ?
N1 B1 1.554(7) . ?
N2 C2 1.286(7) . ?
N3 C3 1.343(7) . ?
N3 N4 1.393(6) . ?
N3 B1 1.546(7) . ?
N4 C4 1.283(7) . ?
N5 C5 1.336(6) . ?
N5 N6 1.380(6) . ?
N5 B1 1.570(7) . ?
N6 C6 1.284(7) . ?
B1 H1B 1.12(5) . ?
C2 H2 0.93(6) . ?
C4 H4 0.98(5) . ?
C6 H6 0.92(5) . ?
S1A C1A 1.691(5) . ?
S1A Tl1 3.2815(15) 1_455 ?
S2A C2A 1.712(6) . ?
S2A C1A 1.730(5) . ?
S3A C3A 1.676(6) . ?
S3A Tl1 3.2837(14) 1_455 ?
S4A C4A 1.714(6) . ?
S4A C3A 1.747(5) . ?
S5A C5A 1.687(6) . ?
S6A C6A 1.719(6) . ?
S6A C5A 1.731(6) . ?
N1A C1A 1.335(7) . ?
N1A N2A 1.391(6) . ?
N1A B1A 1.564(7) . ?
N2A C2A 1.283(7) . ?
N3A C3A 1.337(7) . ?
N3A N4A 1.398(6) . ?
N3A B1A 1.553(7) . ?
N4A C4A 1.282(7) . ?
N5A C5A 1.343(6) . ?
N5A N6A 1.376(6) . ?
N5A B1A 1.566(7) . ?
N6A C6A 1.290(7) . ?
B1A H1BA 1.19(5) . ?
C2A H2A 0.90(5) . ?
C4A H4A 0.95(6) . ?
C6A H6A 0.86(6) . ?
O1S C1S 1.213(6) . ?
N1S C1S 1.334(7) . ?
N1S C3S 1.436(8) . ?
N1S C2S 1.447(8) . ?
C1S H1S 0.9500 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O1Q C1Q 1.230(6) . ?
N1Q C1Q 1.313(7) . ?
N1Q C3Q 1.447(7) . ?
N1Q C2Q 1.466(7) . ?
C1Q H1Q 0.9500 . ?
C2Q H2Q1 0.9800 . ?
C2Q H2Q2 0.9800 . ?
C2Q H2Q3 0.9800 . ?
C3Q H3Q1 0.9800 . ?
C3Q H3Q2 0.9800 . ?
C3Q H3Q3 0.9800 . ?

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
S3 Tl1 S1 77.68(4) . 3_566 ?
S3 Tl1 S1A 84.82(4) . 1_655 ?
S1 Tl1 S1A 162.23(3) 3_566 1_655 ?
S3 Tl1 S3A 71.58(4) . 1_655 ?
S1 Tl1 S3A 70.32(3) 3_566 1_655 ?
S1A Tl1 S3A 107.07(3) 1_655 1_655 ?
S3 Tl1 S1 105.47(3) . . ?
S1 Tl1 S1 85.44(3) 3_566 . ?
S1A Tl1 S1 96.46(3) 1_655 . ?
S3A Tl1 S1 155.71(4) 1_655 . ?
S3 Tl1 S5 174.70(3) . 3_566 ?
S1 Tl1 S5 103.08(3) 3_566 3_566 ?
S1A Tl1 S5 94.63(3) 1_655 3_566 ?
S3A Tl1 S5 103.63(4) 1_655 3_566 ?
S1 Tl1 S5 79.83(3) . 3_566 ?
S5A Tl2 S1 92.68(4) . 3_566 ?
S5A Tl2 S5 100.69(4) . 3_466 ?
S1 Tl2 S5 79.36(4) 3_566 3_466 ?
S5A Tl2 S3 95.21(4) . . ?
S1 Tl2 S3 78.73(4) 3_566 . ?
S5 Tl2 S3 153.41(3) 3_466 . ?
S5A Tl2 S5 161.90(4) . . ?
S1 Tl2 S5 83.21(3) 3_566 . ?
S5 Tl2 S5 61.24(4) 3_466 . ?
S3 Tl2 S5 101.22(3) . . ?
S5A Tl2 S1A 108.55(3) . . ?
S1 Tl2 S1A 158.75(3) 3_566 . ?
S5 Tl2 S1A 97.14(4) 3_466 . ?
S3 Tl2 S1A 97.83(4) . . ?
S5 Tl2 S1A 76.86(3) . . ?
C1 S1 Tl2 130.67(17) . 3_566 ?
C1 S1 Tl1 127.23(17) . 3_566 ?
Tl2 S1 Tl1 102.00(4) 3_566 3_566 ?
C1 S1 Tl1 80.31(16) . . ?
Tl2 S1 Tl1 100.84(4) 3_566 . ?
Tl1 S1 Tl1 94.56(3) 3_566 . ?
C2 S2 C1 88.8(3) . . ?
C3 S3 Tl1 122.75(19) . . ?
C3 S3 Tl2 85.23(18) . . ?
Tl1 S3 Tl2 101.20(4) . . ?
C4 S4 C3 88.9(3) . . ?
C5 S5 Tl2 111.29(19) . 3_466 ?
C5 S5 Tl2 128.68(19) . . ?
Tl2 S5 Tl2 118.76(4) 3_466 . ?
C5 S5 Tl1 81.00(17) . 3_566 ?
Tl2 S5 Tl1 80.56(3) 3_466 3_566 ?
Tl2 S5 Tl1 96.10(3) . 3_566 ?
C6 S6 C5 88.5(3) . . ?
C1 N1 N2 115.6(4) . . ?
C1 N1 B1 125.3(4) . . ?
N2 N1 B1 118.9(4) . . ?
C2 N2 N1 110.8(4) . . ?
C3 N3 N4 115.9(4) . . ?
C3 N3 B1 124.8(4) . . ?
N4 N3 B1 118.7(4) . . ?
C4 N4 N3 109.7(5) . . ?
C5 N5 N6 116.0(4) . . ?
C5 N5 B1 124.1(4) . . ?
N6 N5 B1 119.6(4) . . ?
C6 N6 N5 110.4(4) . . ?
N3 B1 N1 107.4(4) . . ?
N3 B1 N5 107.8(4) . . ?
N1 B1 N5 107.8(4) . . ?
N3 B1 H1B 113(3) . . ?
N1 B1 H1B 109(3) . . ?
N5 B1 H1B 112(3) . . ?
N1 C1 S1 125.7(4) . . ?
N1 C1 S2 109.9(4) . . ?
S1 C1 S2 124.4(3) . . ?
N2 C2 S2 114.9(5) . . ?
N2 C2 H2 120(4) . . ?
S2 C2 H2 125(4) . . ?
N3 C3 S3 127.8(4) . . ?
N3 C3 S4 109.3(4) . . ?
S3 C3 S4 122.9(3) . . ?
N4 C4 S4 116.1(5) . . ?
N4 C4 H4 124(3) . . ?
S4 C4 H4 120(3) . . ?
N5 C5 S5 127.3(4) . . ?
N5 C5 S6 109.5(4) . . ?
S5 C5 S6 123.1(3) . . ?
N6 C6 S6 115.6(4) . . ?
N6 C6 H6 121(3) . . ?
S6 C6 H6 123(3) . . ?
C1A S1A Tl1 89.66(19) . 1_455 ?
C1A S1A Tl2 119.43(18) . . ?
Tl1 S1A Tl2 79.72(3) 1_455 . ?
C2A S2A C1A 88.9(3) . . ?
C3A S3A Tl1 121.4(2) . 1_455 ?
C4A S4A C3A 88.9(3) . . ?
C5A S5A Tl2 82.05(18) . . ?
C6A S6A C5A 89.0(3) . . ?
C1A N1A N2A 116.3(4) . . ?
C1A N1A B1A 125.3(4) . . ?
N2A N1A B1A 118.1(4) . . ?
C2A N2A N1A 109.5(5) . . ?
C3A N3A N4A 115.7(4) . . ?
C3A N3A B1A 125.2(4) . . ?
N4A N3A B1A 118.5(4) . . ?
C4A N4A N3A 110.4(5) . . ?
C5A N5A N6A 116.3(4) . . ?
C5A N5A B1A 124.4(5) . . ?
N6A N5A B1A 119.1(4) . . ?
C6A N6A N5A 110.3(4) . . ?
N3A B1A N1A 107.8(4) . . ?
N3A B1A N5A 108.4(4) . . ?
N1A B1A N5A 106.9(4) . . ?
N3A B1A H1BA 110(2) . . ?
N1A B1A H1BA 114(2) . . ?
N5A B1A H1BA 110(2) . . ?
N1A C1A S1A 128.2(4) . . ?
N1A C1A S2A 109.3(4) . . ?
S1A C1A S2A 122.5(3) . . ?
N2A C2A S2A 116.1(4) . . ?
N2A C2A H2A 117(3) . . ?
S2A C2A H2A 127(3) . . ?
N3A C3A S3A 128.7(4) . . ?
N3A C3A S4A 109.2(4) . . ?
S3A C3A S4A 122.1(3) . . ?
N4A C4A S4A 115.8(4) . . ?
N4A C4A H4A 123(3) . . ?
S4A C4A H4A 121(3) . . ?
N5A C5A S5A 126.6(4) . . ?
N5A C5A S6A 109.1(4) . . ?
S5A C5A S6A 124.3(3) . . ?
N6A C6A S6A 115.3(5) . . ?
N6A C6A H6A 120(4) . . ?
S6A C6A H6A 125(4) . . ?
C1S N1S C3S 121.5(5) . . ?
C1S N1S C2S 119.7(5) . . ?
C3S N1S C2S 118.1(5) . . ?
O1S C1S N1S 126.1(6) . . ?
O1S C1S H1S 117.0 . . ?
N1S C1S H1S 117.0 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C1Q N1Q C3Q 123.9(5) . . ?
C1Q N1Q C2Q 120.7(5) . . ?
C3Q N1Q C2Q 115.4(4) . . ?
O1Q C1Q N1Q 126.5(6) . . ?
O1Q C1Q H1Q 116.7 . . ?
N1Q C1Q H1Q 116.7 . . ?
N1Q C2Q H2Q1 109.5 . . ?
N1Q C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
N1Q C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
N1Q C3Q H3Q1 109.5 . . ?
N1Q C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
N1Q C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.919
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.104