# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tlchpzdtc2
_database_code_depnum_ccdc_archive 'CCDC 1048964'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H38 N4 S4 Tl2'
_chemical_formula_sum            'C22 H38 N4 S4 Tl2'
_chemical_formula_weight         895.54

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2864(16)
_cell_length_b                   6.4124(16)
_cell_length_c                   17.400(4)
_cell_angle_alpha                91.512(4)
_cell_angle_beta                 95.518(4)
_cell_angle_gamma                96.508(4)
_cell_volume                     693.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    103
_cell_measurement_theta_min      6.20
_cell_measurement_theta_max      18.23

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.928
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3744
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2413
_reflns_number_gt                1834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+25.8543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     165
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2309
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 1.22430(13) 0.86201(15) 0.46744(6) 0.0604(4) Uani 1 1 d . . . . .
S1 S 0.7783(9) 0.6453(8) 0.4668(3) 0.0508(14) Uani 1 1 d . . . . .
S2 S 0.8320(9) 1.0165(9) 0.3695(4) 0.0597(16) Uani 1 1 d . . . . .
N1 N 0.548(3) 0.676(3) 0.3314(11) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.224(4) 0.487(3) 0.2169(11) 0.071(6) Uani 1 1 d . . . . .
C1 C 0.704(3) 0.771(3) 0.3835(11) 0.040(4) Uani 1 1 d . . . . .
C2 C 0.506(5) 0.771(4) 0.2578(15) 0.068(7) Uani 1 1 d . . . . .
H2A H 0.6022 0.7262 0.2221 0.082 Uiso 1 1 calc R U . . .
H2B H 0.5326 0.9229 0.2646 0.082 Uiso 1 1 calc R U . . .
C3 C 0.275(5) 0.709(4) 0.2246(15) 0.072(8) Uani 1 1 d . . . . .
H3A H 0.1789 0.7659 0.2581 0.086 Uiso 1 1 calc R U . . .
H3B H 0.2517 0.7692 0.1743 0.086 Uiso 1 1 calc R U . . .
C4 C 0.241(4) 0.410(4) 0.2947(14) 0.063(7) Uani 1 1 d . . . . .
H4A H 0.1936 0.2603 0.2925 0.076 Uiso 1 1 calc R U . . .
H4B H 0.1469 0.4787 0.3253 0.076 Uiso 1 1 calc R U . . .
C5 C 0.473(4) 0.448(3) 0.3344(12) 0.049(5) Uani 1 1 d . . . . .
H5A H 0.4759 0.4065 0.3877 0.059 Uiso 1 1 calc R U . . .
H5B H 0.5662 0.3662 0.3080 0.059 Uiso 1 1 calc R U . . .
C6A C -0.014(7) 0.432(4) 0.1805(16) 0.056(9) Uani 0.69(2) 1 d D U P A 1
H6A H -0.1124 0.4666 0.2181 0.067 Uiso 0.69(2) 1 calc R U P A 1
C7A C -0.064(5) 0.547(5) 0.1057(17) 0.067(10) Uani 0.69(2) 1 d D U P A 1
H7A1 H 0.0410 0.5202 0.0703 0.080 Uiso 0.69(2) 1 calc R U P A 1
H7A2 H -0.0466 0.6970 0.1177 0.080 Uiso 0.69(2) 1 calc R U P A 1
C8A C -0.291(6) 0.484(5) 0.065(3) 0.085(13) Uani 0.69(2) 1 d D U P A 1
H8A1 H -0.3987 0.5173 0.0980 0.102 Uiso 0.69(2) 1 calc R U P A 1
H8A2 H -0.3104 0.5588 0.0174 0.102 Uiso 0.69(2) 1 calc R U P A 1
C9A C -0.315(8) 0.245(5) 0.046(2) 0.089(14) Uani 0.69(2) 1 d D U P A 1
H9A1 H -0.4580 0.2009 0.0216 0.107 Uiso 0.69(2) 1 calc R U P A 1
H9A2 H -0.2120 0.2150 0.0107 0.107 Uiso 0.69(2) 1 calc R U P A 1
C10A C -0.277(8) 0.120(7) 0.120(2) 0.096(16) Uani 0.69(2) 1 d D U P A 1
H10A H -0.2876 -0.0285 0.1061 0.115 Uiso 0.69(2) 1 calc R U P A 1
H10B H -0.3857 0.1413 0.1542 0.115 Uiso 0.69(2) 1 calc R U P A 1
C11A C -0.052(7) 0.194(5) 0.161(3) 0.09(2) Uani 0.69(2) 1 d D U P A 1
H11A H -0.0323 0.1192 0.2083 0.112 Uiso 0.69(2) 1 calc R U P A 1
H11B H 0.0560 0.1582 0.1281 0.112 Uiso 0.69(2) 1 calc R U P A 1
C6B C 0.090(12) 0.399(11) 0.154(5) 0.056(9) Uani 0.31(2) 1 d D U P A 2
H6B H 0.1243 0.4661 0.1065 0.067 Uiso 0.31(2) 1 calc R U P A 2
C7B C -0.126(11) 0.454(15) 0.179(4) 0.067(10) Uani 0.31(2) 1 d D U P A 2
H7B1 H -0.1118 0.6001 0.1971 0.080 Uiso 0.31(2) 1 calc R U P A 2
H7B2 H -0.1690 0.3670 0.2207 0.080 Uiso 0.31(2) 1 calc R U P A 2
C8B C -0.300(17) 0.419(12) 0.109(5) 0.085(13) Uani 0.31(2) 1 d D U P A 2
H8B1 H -0.4321 0.4713 0.1212 0.102 Uiso 0.31(2) 1 calc R U P A 2
H8B2 H -0.2504 0.4868 0.0641 0.102 Uiso 0.31(2) 1 calc R U P A 2
C9B C -0.331(15) 0.178(12) 0.097(7) 0.089(14) Uani 0.31(2) 1 d D U P A 2
H9B1 H -0.4466 0.1372 0.0569 0.107 Uiso 0.31(2) 1 calc R U P A 2
H9B2 H -0.3691 0.1132 0.1445 0.107 Uiso 0.31(2) 1 calc R U P A 2
C10B C -0.120(14) 0.104(14) 0.074(5) 0.096(16) Uani 0.31(2) 1 d D U P A 2
H10C H -0.0761 0.1754 0.0289 0.115 Uiso 0.31(2) 1 calc R U P A 2
H10D H -0.1399 -0.0459 0.0627 0.115 Uiso 0.31(2) 1 calc R U P A 2
C11B C 0.05(2) 0.159(11) 0.144(7) 0.09(2) Uani 0.31(2) 1 d D U P A 2
H11C H -0.0002 0.0972 0.1898 0.112 Uiso 0.31(2) 1 calc R U P A 2
H11D H 0.1829 0.1030 0.1340 0.112 Uiso 0.31(2) 1 calc R U P A 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 S1 2.984(6) . ?
Tl1 S2 2.986(7) 2_776 ?
Tl1 S2 3.131(6) . ?
Tl1 Tl1 3.7428(19) 2_776 ?
Tl1 Tl1 3.7656(18) 2_876 ?
S1 C1 1.730(19) . ?
S2 C1 1.72(2) . ?
S2 Tl1 2.986(7) 2_776 ?
N1 C1 1.35(2) . ?
N1 C2 1.45(3) . ?
N1 C5 1.49(3) . ?
N2 C6B 1.38(8) . ?
N2 C3 1.42(3) . ?
N2 C4 1.45(3) . ?
N2 C6A 1.57(4) . ?
C2 C3 1.52(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.54(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6A C11A 1.538(10) . ?
C6A C7A 1.538(10) . ?
C6A H6A 0.9800 . ?
C7A C8A 1.540(10) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.540(10) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.539(10) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.541(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C6B C7B 1.539(10) . ?
C6B C11B 1.539(10) . ?
C6B H6B 0.9800 . ?
C7B C8B 1.540(10) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.539(10) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.540(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.540(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?

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
S1 Tl1 S2 83.95(15) . 2_776 ?
S1 Tl1 S2 57.94(14) . . ?
S2 Tl1 S2 104.59(15) 2_776 . ?
S1 Tl1 Tl1 58.12(12) . 2_776 ?
S2 Tl1 Tl1 54.04(12) 2_776 2_776 ?
S2 Tl1 Tl1 50.54(14) . 2_776 ?
S1 Tl1 Tl1 162.76(12) . 2_876 ?
S2 Tl1 Tl1 79.40(11) 2_776 2_876 ?
S2 Tl1 Tl1 131.00(11) . 2_876 ?
Tl1 Tl1 Tl1 113.70(5) 2_776 2_876 ?
C1 S1 Tl1 89.3(7) . . ?
C1 S2 Tl1 88.9(7) . 2_776 ?
C1 S2 Tl1 84.7(6) . . ?
Tl1 S2 Tl1 75.41(15) 2_776 . ?
C1 N1 C2 119.0(17) . . ?
C1 N1 C5 121.1(17) . . ?
C2 N1 C5 116.3(17) . . ?
C6B N2 C3 120(4) . . ?
C6B N2 C4 127(4) . . ?
C3 N2 C4 106.4(19) . . ?
C3 N2 C6A 110(2) . . ?
C4 N2 C6A 108(2) . . ?
N1 C1 S2 121.7(14) . . ?
N1 C1 S1 119.6(16) . . ?
S2 C1 S1 118.7(11) . . ?
N1 C2 C3 111(2) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C2 112(2) . . ?
N2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C5 112(2) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C4 107.8(17) . . ?
N1 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.5 . . ?
C11A C6A C7A 108(3) . . ?
C11A C6A N2 108(3) . . ?
C7A C6A N2 113(3) . . ?
C11A C6A H6A 109.3 . . ?
C7A C6A H6A 109.3 . . ?
N2 C6A H6A 109.3 . . ?
C6A C7A C8A 114(3) . . ?
C6A C7A H7A1 108.7 . . ?
C8A C7A H7A1 108.7 . . ?
C6A C7A H7A2 108.7 . . ?
C8A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
C9A C8A C7A 108(3) . . ?
C9A C8A H8A1 110.2 . . ?
C7A C8A H8A1 110.2 . . ?
C9A C8A H8A2 110.2 . . ?
C7A C8A H8A2 110.2 . . ?
H8A1 C8A H8A2 108.5 . . ?
C10A C9A C8A 112(3) . . ?
C10A C9A H9A1 109.2 . . ?
C8A C9A H9A1 109.2 . . ?
C10A C9A H9A2 109.2 . . ?
C8A C9A H9A2 109.2 . . ?
H9A1 C9A H9A2 107.9 . . ?
C9A C10A C11A 110(3) . . ?
C9A C10A H10A 109.8 . . ?
C11A C10A H10A 109.8 . . ?
C9A C10A H10B 109.8 . . ?
C11A C10A H10B 109.8 . . ?
H10A C10A H10B 108.2 . . ?
C6A C11A C10A 114(3) . . ?
C6A C11A H11A 108.9 . . ?
C10A C11A H11A 108.9 . . ?
C6A C11A H11B 108.9 . . ?
C10A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
N2 C6B C7B 99(5) . . ?
N2 C6B C11B 119(6) . . ?
C7B C6B C11B 102(9) . . ?
N2 C6B H6B 111.5 . . ?
C7B C6B H6B 111.5 . . ?
C11B C6B H6B 111.5 . . ?
C6B C7B C8B 110(7) . . ?
C6B C7B H7B1 109.7 . . ?
C8B C7B H7B1 109.7 . . ?
C6B C7B H7B2 109.7 . . ?
C8B C7B H7B2 109.7 . . ?
H7B1 C7B H7B2 108.2 . . ?
C9B C8B C7B 103(7) . . ?
C9B C8B H8B1 111.2 . . ?
C7B C8B H8B1 111.2 . . ?
C9B C8B H8B2 111.2 . . ?
C7B C8B H8B2 111.2 . . ?
H8B1 C8B H8B2 109.1 . . ?
C8B C9B C10B 109(8) . . ?
C8B C9B H9B1 109.8 . . ?
C10B C9B H9B1 109.8 . . ?
C8B C9B H9B2 109.8 . . ?
C10B C9B H9B2 109.8 . . ?
H9B1 C9B H9B2 108.3 . . ?
C9B C10B C11B 107(9) . . ?
C9B C10B H10C 110.4 . . ?
C11B C10B H10C 110.4 . . ?
C9B C10B H10D 110.4 . . ?
C11B C10B H10D 110.4 . . ?
H10C C10B H10D 108.6 . . ?
C6B C11B C10B 108(6) . . ?
C6B C11B H11C 110.1 . . ?
C10B C11B H11C 110.1 . . ?
C6B C11B H11D 110.1 . . ?
C10B C11B H11D 110.1 . . ?
H11C C11B H11D 108.4 . . ?

_refine_diff_density_max         3.062
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.314

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tlchpzdtc3
_database_code_depnum_ccdc_archive 'CCDC 1058418'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;

#####################################################################
#                     CHEMICAL INFORMATION                          #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H57 N6 S6 Tl, C6 H6'
_chemical_formula_sum            'C39 H63 N6 S6 Tl'
_chemical_formula_weight         1012.68
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
#                    UNIT CELL INFORMATION                          #
#####################################################################
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   10.218(3)
_cell_length_b                   14.477(4)
_cell_length_c                   16.718(4)
_cell_angle_alpha                77.688(4)
_cell_angle_beta                 75.525(4)
_cell_angle_gamma                88.076(5)
_cell_volume                     2338.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    337
_cell_measurement_theta_min      8.41
_cell_measurement_theta_max      19.63

#####################################################################
#                      CRYSTAL INFORMATION                          #
#####################################################################
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_special_details           ?

#####################################################################
#                      ABSORPTION CORRECTION                        #
#####################################################################
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  0.502

#####################################################################
#                         DATA COLLECTION                           #
#####################################################################
_diffrn_ambient_temperature      295(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  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24418
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.25
_reflns_number_total             8469
_reflns_number_gt                5452
_reflns_threshold_expression     I>2σ(I)

#####################################################################
#                       COMPUTING PROGRAMS                          #
#####################################################################
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELX97-L (Sheldrick, 2008)'

#####################################################################
#                     REFINEMENT INFORMATION                        #
#####################################################################
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement.  R-factors based on
F² 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/[σ²(Fo²)+(0.0724P)²+0.0000P] where P=(Fo²+2Fc²)/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         8469
_refine_ls_number_parameters     499
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.941
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.089

#####################################################################
#      ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS        #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl Tl -2.8358 9.6688 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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 0.12679(3) 0.800803(18) 0.289226(16) 0.07986(14) Uani 1 1 d . . .
S1 S 0.3147(2) 0.92276(17) 0.27058(13) 0.1076(7) Uani 1 1 d . . .
S2 S 0.1077(2) 0.87453(14) 0.43261(12) 0.0941(6) Uani 1 1 d . . .
S3 S -0.1189(2) 0.82499(17) 0.28656(12) 0.1007(6) Uani 1 1 d . . .
S4 S 0.0885(2) 0.87801(16) 0.12604(12) 0.0968(6) Uani 1 1 d . . .
S5 S 0.2672(3) 0.66487(15) 0.22624(17) 0.1203(8) Uani 1 1 d . . .
S6 S 0.0746(3) 0.62770(15) 0.39224(15) 0.1333(10) Uani 1 1 d . . .
N1 N 0.3090(6) 0.9977(4) 0.4023(3) 0.0852(16) Uani 1 1 d . A .
N2 N 0.4244(6) 1.1449(4) 0.4566(3) 0.0838(15) Uani 1 1 d . . .
N3 N -0.1773(6) 0.8790(4) 0.1390(3) 0.0842(16) Uani 1 1 d . . .
N4 N -0.3781(6) 0.8583(4) 0.0519(4) 0.0839(16) Uani 1 1 d . . .
N5 N 0.2010(9) 0.4935(5) 0.3189(5) 0.117(2) Uani 1 1 d . B .
N6 N 0.1228(7) 0.3169(4) 0.2943(5) 0.107(2) Uani 1 1 d . . .
C1 C 0.2475(7) 0.9369(5) 0.3731(4) 0.0779(18) Uani 1 1 d . . .
C2 C 0.4395(8) 1.0447(7) 0.3560(5) 0.116(3) Uani 1 1 d . . .
H2A H 0.4531 1.0460 0.2962 0.139 Uiso 1 1 calc R A .
H2B H 0.5116 1.0084 0.3751 0.139 Uiso 1 1 calc R . .
C3 C 0.4474(8) 1.1439(6) 0.3682(5) 0.103(2) Uani 1 1 d . A .
H3A H 0.5359 1.1715 0.3381 0.123 Uiso 1 1 calc R . .
H3B H 0.3803 1.1819 0.3450 0.123 Uiso 1 1 calc R . .
C4 C 0.2868(8) 1.1093(6) 0.4961(5) 0.099(2) Uani 1 1 d . A .
H4A H 0.2248 1.1490 0.4692 0.119 Uiso 1 1 calc R . .
H4B H 0.2643 1.1127 0.5553 0.119 Uiso 1 1 calc R . .
C5 C 0.2698(8) 1.0092(6) 0.4889(4) 0.100(2) Uani 1 1 d . . .
H5A H 0.3242 0.9685 0.5213 0.120 Uiso 1 1 calc R A .
H5B H 0.1760 0.9893 0.5132 0.120 Uiso 1 1 calc R . .
C6A C 0.448(3) 1.246(2) 0.4771(18) 0.105(4) Uani 0.50 1 d PDU A 1
H6A H 0.3824 1.2960 0.4717 0.126 Uiso 0.50 1 calc PR A 1
C7A C 0.600(3) 1.2651(15) 0.4372(18) 0.136(6) Uani 0.50 1 d PDU A 1
H7A1 H 0.6210 1.2628 0.3778 0.163 Uiso 0.50 1 calc PR A 1
H7A2 H 0.6522 1.2173 0.4650 0.163 Uiso 0.50 1 calc PR A 1
C8A C 0.637(3) 1.3640(17) 0.4472(17) 0.166(7) Uani 0.50 1 d PDU A 1
H8A1 H 0.7309 1.3780 0.4180 0.200 Uiso 0.50 1 calc PR A 1
H8A2 H 0.5829 1.4103 0.4192 0.200 Uiso 0.50 1 calc PR A 1
C9A C 0.616(3) 1.3765(18) 0.5379(16) 0.157(5) Uani 0.50 1 d PDU A 1
H9A1 H 0.5863 1.4398 0.5428 0.189 Uiso 0.50 1 calc PR A 1
H9A2 H 0.6994 1.3654 0.5561 0.189 Uiso 0.50 1 calc PR A 1
C10A C 0.507(3) 1.3026(14) 0.5908(17) 0.155(6) Uani 0.50 1 d PDU A 1
H10A H 0.4210 1.3341 0.5977 0.186 Uiso 0.50 1 calc PR A 1
H10B H 0.5240 1.2838 0.6465 0.186 Uiso 0.50 1 calc PR A 1
C11A C 0.490(3) 1.2106(15) 0.5603(19) 0.134(5) Uani 0.50 1 d PDU A 1
H11A H 0.5739 1.1768 0.5510 0.160 Uiso 0.50 1 calc PR A 1
H11B H 0.4204 1.1693 0.6013 0.160 Uiso 0.50 1 calc PR A 1
C6B C 0.457(3) 1.231(2) 0.4704(17) 0.105(4) Uani 0.50 1 d PDU A 2
H6B H 0.3769 1.2655 0.4585 0.126 Uiso 0.50 1 calc PR A 2
C7B C 0.565(3) 1.3021(15) 0.4101(17) 0.136(6) Uani 0.50 1 d PDU A 2
H7B1 H 0.5446 1.3184 0.3551 0.163 Uiso 0.50 1 calc PR A 2
H7B2 H 0.6523 1.2724 0.4030 0.163 Uiso 0.50 1 calc PR A 2
C8B C 0.572(3) 1.3934(17) 0.4429(17) 0.166(7) Uani 0.50 1 d PDU A 2
H8B1 H 0.6476 1.4339 0.4079 0.200 Uiso 0.50 1 calc PR A 2
H8B2 H 0.4890 1.4285 0.4449 0.200 Uiso 0.50 1 calc PR A 2
C9B C 0.592(3) 1.3550(18) 0.5318(17) 0.157(5) Uani 0.50 1 d PDU A 2
H9B1 H 0.6381 1.3994 0.5518 0.189 Uiso 0.50 1 calc PR A 2
H9B2 H 0.6344 1.2940 0.5377 0.189 Uiso 0.50 1 calc PR A 2
C10B C 0.439(3) 1.3489(13) 0.5708(18) 0.155(6) Uani 0.50 1 d PDU A 2
H10C H 0.3872 1.3906 0.5370 0.186 Uiso 0.50 1 calc PR A 2
H10D H 0.4132 1.3560 0.6290 0.186 Uiso 0.50 1 calc PR A 2
C11B C 0.438(3) 1.2447(14) 0.5611(19) 0.134(5) Uani 0.50 1 d PDU A 2
H11C H 0.5090 1.2118 0.5839 0.160 Uiso 0.50 1 calc PR A 2
H11D H 0.3523 1.2149 0.5951 0.160 Uiso 0.50 1 calc PR A 2
C12 C -0.0785(7) 0.8623(4) 0.1786(4) 0.0772(18) Uani 1 1 d . . .
C13 C -0.3216(7) 0.8686(6) 0.1820(5) 0.094(2) Uani 1 1 d . . .
H13A H -0.3610 0.9307 0.1807 0.113 Uiso 1 1 calc R . .
H13B H -0.3322 0.8373 0.2407 0.113 Uiso 1 1 calc R . .
C14 C -0.3942(8) 0.8127(5) 0.1409(4) 0.088(2) Uani 1 1 d . . .
H14A H -0.3584 0.7494 0.1450 0.106 Uiso 1 1 calc R . .
H14B H -0.4894 0.8075 0.1698 0.106 Uiso 1 1 calc R . .
C15 C -0.2338(8) 0.8617(6) 0.0090(4) 0.094(2) Uani 1 1 d . . .
H15A H -0.2215 0.8909 -0.0503 0.113 Uiso 1 1 calc R . .
H15B H -0.2001 0.7979 0.0129 0.113 Uiso 1 1 calc R . .
C16 C -0.1547(8) 0.9176(6) 0.0487(5) 0.098(2) Uani 1 1 d . . .
H16A H -0.0591 0.9160 0.0218 0.118 Uiso 1 1 calc R . .
H16B H -0.1821 0.9830 0.0397 0.118 Uiso 1 1 calc R . .
C17 C -0.4686(9) 0.8175(6) 0.0123(6) 0.102(2) Uani 1 1 d . . .
H17 H -0.5568 0.8115 0.0533 0.122 Uiso 1 1 calc R . .
C18 C -0.4362(10) 0.7184(6) -0.0007(6) 0.111(3) Uani 1 1 d . . .
H18A H -0.4336 0.6776 0.0530 0.133 Uiso 1 1 calc R . .
H18B H -0.3474 0.7188 -0.0388 0.133 Uiso 1 1 calc R . .
C19 C -0.5407(14) 0.6781(8) -0.0372(9) 0.174(5) Uani 1 1 d . . .
H19A H -0.5099 0.6180 -0.0510 0.209 Uiso 1 1 calc R . .
H19B H -0.6261 0.6669 0.0052 0.209 Uiso 1 1 calc R . .
C20 C -0.5611(16) 0.7417(8) -0.1122(9) 0.187(6) Uani 1 1 d . . .
H20A H -0.6313 0.7158 -0.1312 0.224 Uiso 1 1 calc R . .
H20B H -0.4784 0.7471 -0.1568 0.224 Uiso 1 1 calc R . .
C21 C -0.6011(12) 0.8392(7) -0.0958(7) 0.147(4) Uani 1 1 d . . .
H21A H -0.6876 0.8352 -0.0546 0.176 Uiso 1 1 calc R . .
H21B H -0.6098 0.8811 -0.1478 0.176 Uiso 1 1 calc R . .
C22 C -0.4904(11) 0.8786(7) -0.0620(7) 0.135(3) Uani 1 1 d . . .
H22A H -0.4062 0.8873 -0.1056 0.162 Uiso 1 1 calc R . .
H22B H -0.5172 0.9400 -0.0496 0.162 Uiso 1 1 calc R . .
C23 C 0.1815(9) 0.5858(5) 0.3139(5) 0.099(2) Uani 1 1 d . . .
C24 C 0.1309(13) 0.4217(6) 0.3892(6) 0.147(4) Uani 1 1 d . . .
H24A H 0.0755 0.4512 0.4326 0.177 Uiso 1 1 calc R B .
H24B H 0.1960 0.3823 0.4134 0.177 Uiso 1 1 calc R . .
C25 C 0.0421(11) 0.3609(6) 0.3590(6) 0.135(4) Uani 1 1 d . B .
H25A H -0.0048 0.3126 0.4063 0.162 Uiso 1 1 calc R . .
H25B H -0.0252 0.4000 0.3369 0.162 Uiso 1 1 calc R . .
C26 C 0.1874(10) 0.3901(6) 0.2235(6) 0.119(3) Uani 1 1 d . B .
H26A H 0.1193 0.4285 0.2018 0.143 Uiso 1 1 calc R . .
H26B H 0.2409 0.3616 0.1787 0.143 Uiso 1 1 calc R . .
C27 C 0.2772(10) 0.4512(7) 0.2507(7) 0.135(3) Uani 1 1 d . . .
H27A H 0.3483 0.4132 0.2693 0.162 Uiso 1 1 calc R B .
H27B H 0.3192 0.5007 0.2030 0.162 Uiso 1 1 calc R . .
C28A C 0.0687(18) 0.2528(10) 0.2485(10) 0.087(3) Uani 0.50 1 d PDU B 1
H28A H 0.1431 0.2411 0.2021 0.105 Uiso 0.50 1 calc PR B 1
C29A C -0.0523(19) 0.2855(13) 0.2114(11) 0.110(5) Uani 0.50 1 d PDU B 1
H29A H -0.0276 0.3427 0.1680 0.132 Uiso 0.50 1 calc PR B 1
H29B H -0.1270 0.2997 0.2555 0.132 Uiso 0.50 1 calc PR B 1
C30A C -0.096(2) 0.2072(14) 0.1731(14) 0.140(5) Uani 0.50 1 d PDU B 1
H30A H -0.1742 0.2270 0.1515 0.168 Uiso 0.50 1 calc PR B 1
H30B H -0.0231 0.1961 0.1265 0.168 Uiso 0.50 1 calc PR B 1
C31A C -0.130(3) 0.1158(19) 0.2413(15) 0.135(6) Uani 0.50 1 d PDU B 1
H31A H -0.2063 0.1271 0.2857 0.162 Uiso 0.50 1 calc PR B 1
H31B H -0.1572 0.0672 0.2165 0.162 Uiso 0.50 1 calc PR B 1
C32A C -0.013(3) 0.0791(18) 0.2807(16) 0.122(7) Uani 0.50 1 d PDU B 1
H32A H 0.0605 0.0598 0.2387 0.146 Uiso 0.50 1 calc PR B 1
H32B H -0.0430 0.0249 0.3267 0.146 Uiso 0.50 1 calc PR B 1
C33A C 0.035(2) 0.1595(9) 0.3141(10) 0.104(4) Uani 0.50 1 d PDU B 1
H33A H -0.0349 0.1707 0.3620 0.124 Uiso 0.50 1 calc PR B 1
H33B H 0.1148 0.1393 0.3341 0.124 Uiso 0.50 1 calc PR B 1
C28B C 0.0314(17) 0.2375(12) 0.2980(10) 0.087(3) Uani 0.50 1 d PD B 2
H28B H -0.0022 0.2035 0.3567 0.105 Uiso 0.50 1 calc PR B 2
C29B C -0.0875(18) 0.2730(13) 0.2606(11) 0.110(5) Uani 0.50 1 d PD B 2
H29C H -0.0540 0.3135 0.2053 0.132 Uiso 0.50 1 calc PR B 2
H29D H -0.1455 0.3102 0.2966 0.132 Uiso 0.50 1 calc PR B 2
C30B C -0.170(2) 0.1897(15) 0.2526(15) 0.140(5) Uani 0.50 1 d PD B 2
H30C H -0.2126 0.1547 0.3090 0.168 Uiso 0.50 1 calc PR B 2
H30D H -0.2419 0.2153 0.2263 0.168 Uiso 0.50 1 calc PR B 2
C31B C -0.091(3) 0.120(2) 0.2020(17) 0.135(6) Uani 0.50 1 d PD B 2
H31C H -0.0598 0.1499 0.1426 0.162 Uiso 0.50 1 calc PR B 2
H31D H -0.1466 0.0650 0.2072 0.162 Uiso 0.50 1 calc PR B 2
C32B C 0.029(3) 0.0918(18) 0.2410(16) 0.122(7) Uani 0.50 1 d PD B 2
H32C H 0.0864 0.0509 0.2085 0.146 Uiso 0.50 1 calc PR B 2
H32D H -0.0052 0.0548 0.2978 0.146 Uiso 0.50 1 calc PR B 2
C33B C 0.1189(17) 0.1724(10) 0.2463(11) 0.104(4) Uani 0.50 1 d PD B 2
H33C H 0.1901 0.1466 0.2730 0.124 Uiso 0.50 1 calc PR B 2
H33D H 0.1606 0.2079 0.1899 0.124 Uiso 0.50 1 calc PR B 2
C34A C -0.307(3) 0.507(2) 0.1489(19) 0.212(11) Uani 0.50 1 d PGU C 1
H34A H -0.3726 0.4740 0.1358 0.254 Uiso 0.50 1 calc PR C 1
C35A C -0.195(3) 0.546(2) 0.0859(14) 0.207(9) Uani 0.50 1 d PGU C 1
H35A H -0.1855 0.5398 0.0306 0.248 Uiso 0.50 1 calc PR C 1
C36A C -0.096(3) 0.595(2) 0.1056(19) 0.225(12) Uani 0.50 1 d PGU C 1
H36A H -0.0211 0.6212 0.0634 0.269 Uiso 0.50 1 calc PR C 1
C37A C -0.110(3) 0.604(2) 0.188(2) 0.196(10) Uani 0.50 1 d PGU C 1
H37A H -0.0438 0.6368 0.2015 0.235 Uiso 0.50 1 calc PR C 1
C38A C -0.222(4) 0.565(2) 0.2513(16) 0.228(12) Uani 0.50 1 d PGU C 1
H38A H -0.2309 0.5709 0.3067 0.274 Uiso 0.50 1 calc PR C 1
C39A C -0.320(3) 0.516(2) 0.2317(17) 0.206(10) Uani 0.50 1 d PGU C 1
H39A H -0.3953 0.4895 0.2738 0.248 Uiso 0.50 1 calc PR C 1
C34B C -0.254(3) 0.533(2) 0.1663(19) 0.212(11) Uani 0.50 1 d PGU D 2
H34B H -0.3353 0.5027 0.1983 0.254 Uiso 0.50 1 calc PR D 2
C35B C -0.217(3) 0.540(2) 0.0794(19) 0.207(9) Uani 0.50 1 d PGU D 2
H35B H -0.2728 0.5140 0.0532 0.248 Uiso 0.50 1 calc PR D 2
C36B C -0.096(3) 0.585(2) 0.0316(15) 0.225(12) Uani 0.50 1 d PGU D 2
H36B H -0.0712 0.5899 -0.0266 0.269 Uiso 0.50 1 calc PR D 2
C37B C -0.013(3) 0.624(2) 0.0707(19) 0.196(10) Uani 0.50 1 d PGU D 2
H37B H 0.0679 0.6544 0.0387 0.235 Uiso 0.50 1 calc PR D 2
C38B C -0.050(3) 0.617(2) 0.158(2) 0.228(12) Uani 0.50 1 d PGU D 2
H38B H 0.0054 0.6431 0.1838 0.274 Uiso 0.50 1 calc PR D 2
C39B C -0.171(3) 0.572(3) 0.2055(15) 0.206(10) Uani 0.50 1 d PGU D 2
H39B H -0.1962 0.5672 0.2636 0.248 Uiso 0.50 1 calc PR D 2


#####################################################################
#                       MOLECULAR GEOMETRY                          #
#####################################################################
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 2.534(2) . ?
Tl1 S1 2.568(2) . ?
Tl1 S5 2.642(2) . ?
Tl1 S6 2.706(2) . ?
Tl1 S2 2.7869(19) . ?
Tl1 S4 2.837(2) . ?
S1 C1 1.733(6) . ?
S2 C1 1.685(7) . ?
S3 C12 1.716(7) . ?
S4 C12 1.710(7) . ?
S5 C23 1.713(8) . ?
S6 C23 1.689(9) . ?
N1 C1 1.335(8) . ?
N1 C5 1.447(8) . ?
N1 C2 1.470(9) . ?
N2 C6B 1.38(3) . ?
N2 C3 1.440(8) . ?
N2 C4 1.455(9) . ?
N2 C6A 1.60(4) . ?
N3 C12 1.329(8) . ?
N3 C16 1.456(8) . ?
N3 C13 1.467(9) . ?
N4 C14 1.464(9) . ?
N4 C15 1.467(9) . ?
N4 C17 1.467(9) . ?
N5 C23 1.333(10) . ?
N5 C24 1.443(11) . ?
N5 C27 1.450(11) . ?
N6 C25 1.439(10) . ?
N6 C26 1.442(10) . ?
N6 C28B 1.487(19) . ?
N6 C28A 1.518(18) . ?
C2 C3 1.501(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.499(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6A C11A 1.535(10) . ?
C6A C7A 1.539(10) . ?
C6A H6A 0.9800 . ?
C7A C8A 1.546(10) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.527(10) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.533(10) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.554(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C6B C11B 1.534(10) . ?
C6B C7B 1.537(10) . ?
C6B H6B 0.9800 . ?
C7B C8B 1.546(10) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.532(10) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.533(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.552(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C13 C14 1.487(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.425(11) . ?
C17 C18 1.509(11) . ?
C17 H17 0.9800 . ?
C18 C19 1.540(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.445(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.517(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.558(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.524(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.505(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28A C29A 1.534(9) . ?
C28A C33A 1.535(9) . ?
C28A H28A 0.9800 . ?
C29A C30A 1.541(10) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A C31A 1.537(10) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.533(10) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.535(10) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C28B C29B 1.526(9) . ?
C28B C33B 1.529(9) . ?
C28B H28B 0.9800 . ?
C29B C30B 1.543(10) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B C31B 1.536(10) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.536(10) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33B 1.536(10) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C34A H34A 0.9300 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9300 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9300 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9300 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9300 . ?
C39A H39A 0.9300 . ?
C34B C35B 1.3900 . ?
C34B C39B 1.3900 . ?
C34B H34B 0.9300 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9300 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9300 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9300 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9300 . ?
C39B H39B 0.9300 . ?

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 129.99(8) . . ?
S3 Tl1 S5 121.29(8) . . ?
S1 Tl1 S5 101.19(7) . . ?
S3 Tl1 S6 92.78(9) . . ?
S1 Tl1 S6 130.32(9) . . ?
S5 Tl1 S6 66.37(8) . . ?
S3 Tl1 S2 95.44(6) . . ?
S1 Tl1 S2 66.82(6) . . ?
S5 Tl1 S2 134.66(8) . . ?
S6 Tl1 S2 88.01(7) . . ?
S3 Tl1 S4 66.21(6) . . ?
S1 Tl1 S4 92.04(7) . . ?
S5 Tl1 S4 88.39(8) . . ?
S6 Tl1 S4 132.78(7) . . ?
S2 Tl1 S4 133.50(7) . . ?
C1 S1 Tl1 89.9(2) . . ?
C1 S2 Tl1 83.7(2) . . ?
C12 S3 Tl1 92.4(3) . . ?
C12 S4 Tl1 82.6(2) . . ?
C23 S5 Tl1 88.1(3) . . ?
C23 S6 Tl1 86.5(3) . . ?
C1 N1 C5 123.3(6) . . ?
C1 N1 C2 123.4(6) . . ?
C5 N1 C2 112.1(5) . . ?
C6B N2 C3 112.8(12) . . ?
C6B N2 C4 116.5(13) . . ?
C3 N2 C4 106.2(5) . . ?
C6B N2 C6A 5(2) . . ?
C3 N2 C6A 115.3(11) . . ?
C4 N2 C6A 111.3(10) . . ?
C12 N3 C16 123.6(6) . . ?
C12 N3 C13 124.0(6) . . ?
C16 N3 C13 112.2(6) . . ?
C14 N4 C15 108.5(5) . . ?
C14 N4 C17 112.7(6) . . ?
C15 N4 C17 116.0(6) . . ?
C23 N5 C24 123.4(8) . . ?
C23 N5 C27 125.2(8) . . ?
C24 N5 C27 110.7(7) . . ?
C25 N6 C26 108.5(6) . . ?
C25 N6 C28B 101.0(8) . . ?
C26 N6 C28B 129.9(9) . . ?
C25 N6 C28A 125.3(10) . . ?
C26 N6 C28A 100.1(8) . . ?
C28B N6 C28A 31.1(6) . . ?
N1 C1 S2 122.1(5) . . ?
N1 C1 S1 118.3(5) . . ?
S2 C1 S1 119.6(4) . . ?
N1 C2 C3 112.3(6) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 110.7(7) . . ?
N2 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C5 111.7(6) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C4 112.4(6) . . ?
N1 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C11A C6A C7A 85(2) . . ?
C11A C6A N2 98.8(19) . . ?
C7A C6A N2 102.7(19) . . ?
C11A C6A H6A 120.9 . . ?
C7A C6A H6A 120.9 . . ?
N2 C6A H6A 120.9 . . ?
C6A C7A C8A 109(2) . . ?
C6A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
C6A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
C9A C8A C7A 116(2) . . ?
C9A C8A H8A1 108.3 . . ?
C7A C8A H8A1 108.3 . . ?
C9A C8A H8A2 108.3 . . ?
C7A C8A H8A2 108.3 . . ?
H8A1 C8A H8A2 107.4 . . ?
C8A C9A C10A 104.9(19) . . ?
C8A C9A H9A1 110.8 . . ?
C10A C9A H9A1 110.8 . . ?
C8A C9A H9A2 110.8 . . ?
C10A C9A H9A2 110.8 . . ?
H9A1 C9A H9A2 108.8 . . ?
C9A C10A C11A 120(2) . . ?
C9A C10A H10A 107.3 . . ?
C11A C10A H10A 107.3 . . ?
C9A C10A H10B 107.3 . . ?
C11A C10A H10B 107.3 . . ?
H10A C10A H10B 106.9 . . ?
C6A C11A C10A 104(2) . . ?
C6A C11A H11A 110.9 . . ?
C10A C11A H11A 110.9 . . ?
C6A C11A H11B 110.9 . . ?
C10A C11A H11B 110.9 . . ?
H11A C11A H11B 108.9 . . ?
N2 C6B C11B 119.6(19) . . ?
N2 C6B C7B 125(2) . . ?
C11B C6B C7B 110(3) . . ?
N2 C6B H6B 97.7 . . ?
C11B C6B H6B 97.7 . . ?
C7B C6B H6B 97.7 . . ?
C6B C7B C8B 112(2) . . ?
C6B C7B H7B1 109.1 . . ?
C8B C7B H7B1 109.1 . . ?
C6B C7B H7B2 109.1 . . ?
C8B C7B H7B2 109.1 . . ?
H7B1 C7B H7B2 107.9 . . ?
C9B C8B C7B 102.5(19) . . ?
C9B C8B H8B1 111.3 . . ?
C7B C8B H8B1 111.3 . . ?
C9B C8B H8B2 111.3 . . ?
C7B C8B H8B2 111.3 . . ?
H8B1 C8B H8B2 109.2 . . ?
C8B C9B C10B 92(2) . . ?
C8B C9B H9B1 113.3 . . ?
C10B C9B H9B1 113.3 . . ?
C8B C9B H9B2 113.3 . . ?
C10B C9B H9B2 113.3 . . ?
H9B1 C9B H9B2 110.6 . . ?
C9B C10B C11B 89.5(16) . . ?
C9B C10B H10C 113.7 . . ?
C11B C10B H10C 113.7 . . ?
C9B C10B H10D 113.7 . . ?
C11B C10B H10D 113.7 . . ?
H10C C10B H10D 111.0 . . ?
C6B C11B C10B 115(2) . . ?
C6B C11B H11C 108.5 . . ?
C10B C11B H11C 108.5 . . ?
C6B C11B H11D 108.5 . . ?
C10B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
N3 C12 S4 122.4(5) . . ?
N3 C12 S3 119.1(5) . . ?
S4 C12 S3 118.5(4) . . ?
N3 C13 C14 111.0(6) . . ?
N3 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C13 110.2(6) . . ?
N4 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C16 110.5(6) . . ?
N4 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 C15 111.0(6) . . ?
N3 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 N4 113.6(7) . . ?
C22 C17 C18 112.0(7) . . ?
N4 C17 C18 115.4(7) . . ?
C22 C17 H17 104.9 . . ?
N4 C17 H17 104.9 . . ?
C18 C17 H17 104.9 . . ?
C17 C18 C19 112.3(8) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.7(10) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 111.7(10) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 108.9(9) . . ?
C20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C17 C22 C21 112.4(9) . . ?
C17 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C17 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N5 C23 S6 121.8(7) . . ?
N5 C23 S5 119.5(7) . . ?
S6 C23 S5 118.7(5) . . ?
N5 C24 C25 109.7(8) . . ?
N5 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
N5 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N6 C25 C24 110.5(8) . . ?
N6 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
N6 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N6 C26 C27 109.9(8) . . ?
N6 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
N6 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N5 C27 C26 111.2(8) . . ?
N5 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N5 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N6 C28A C29A 118.6(12) . . ?
N6 C28A C33A 103.8(11) . . ?
C29A C28A C33A 110.9(14) . . ?
N6 C28A H28A 107.7 . . ?
C29A C28A H28A 107.7 . . ?
C33A C28A H28A 107.7 . . ?
C28A C29A C30A 109.8(16) . . ?
C28A C29A H29A 109.7 . . ?
C30A C29A H29A 109.7 . . ?
C28A C29A H29B 109.7 . . ?
C30A C29A H29B 109.7 . . ?
H29A C29A H29B 108.2 . . ?
C31A C30A C29A 110(2) . . ?
C31A C30A H30A 109.8 . . ?
C29A C30A H30A 109.8 . . ?
C31A C30A H30B 109.8 . . ?
C29A C30A H30B 109.8 . . ?
H30A C30A H30B 108.2 . . ?
C32A C31A C30A 114(2) . . ?
C32A C31A H31A 108.7 . . ?
C30A C31A H31A 108.7 . . ?
C32A C31A H31B 108.7 . . ?
C30A C31A H31B 108.7 . . ?
H31A C31A H31B 107.6 . . ?
C31A C32A C33A 108(3) . . ?
C31A C32A H32A 110.1 . . ?
C33A C32A H32A 110.1 . . ?
C31A C32A H32B 110.1 . . ?
C33A C32A H32B 110.1 . . ?
H32A C32A H32B 108.5 . . ?
C28A C33A C32A 114.2(16) . . ?
C28A C33A H33A 108.7 . . ?
C32A C33A H33A 108.7 . . ?
C28A C33A H33B 108.7 . . ?
C32A C33A H33B 108.7 . . ?
H33A C33A H33B 107.6 . . ?
N6 C28B C29B 111.3(13) . . ?
N6 C28B C33B 105.4(12) . . ?
C29B C28B C33B 110.7(14) . . ?
N6 C28B H28B 109.8 . . ?
C29B C28B H28B 109.8 . . ?
C33B C28B H28B 109.8 . . ?
C28B C29B C30B 111.0(16) . . ?
C28B C29B H29C 109.4 . . ?
C30B C29B H29C 109.4 . . ?
C28B C29B H29D 109.4 . . ?
C30B C29B H29D 109.4 . . ?
H29C C29B H29D 108.0 . . ?
C31B C30B C29B 116(2) . . ?
C31B C30B H30C 108.3 . . ?
C29B C30B H30C 108.3 . . ?
C31B C30B H30D 108.3 . . ?
C29B C30B H30D 108.3 . . ?
H30C C30B H30D 107.4 . . ?
C30B C31B C32B 105(3) . . ?
C30B C31B H31C 110.8 . . ?
C32B C31B H31C 110.8 . . ?
C30B C31B H31D 110.8 . . ?
C32B C31B H31D 110.8 . . ?
H31C C31B H31D 108.8 . . ?
C31B C32B C33B 117(3) . . ?
C31B C32B H32C 108.0 . . ?
C33B C32B H32C 108.0 . . ?
C31B C32B H32D 108.0 . . ?
C33B C32B H32D 108.0 . . ?
H32C C32B H32D 107.3 . . ?
C28B C33B C32B 108.9(18) . . ?
C28B C33B H33C 109.9 . . ?
C32B C33B H33C 109.9 . . ?
C28B C33B H33D 109.9 . . ?
C32B C33B H33D 109.9 . . ?
H33C C33B H33D 108.3 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C39A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C35B C34B C39B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C39B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B C34B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C34B C39B H39B 120.0 . . ?

#####################################################################
#                  SHELXL-97  instruction file (.INS)               #
#                 used in the last cycles of refinement             #
#####################################################################
_iucr_refine_instruction_details 
;
TITL KRSGTL3 - P -1
CELL 0.71073 10.218 14.477 16.718 77.688 75.525 88.076
ZERR    2     0.003  0.004  0.004  0.004  0.004  0.005
LATT  1
SFAC  C   H   N   S   TL
UNIT  78 126  12  12   2
TEMP  22
SIZE  0.27 0.25 0.19
REM  Crystal colour: yellow
MERG  2
OMIT  -2 50.5
L.S.  10
FMAP  2
PLAN  25
ACTA
BOND  $H
WGHT    0.072400
FVAR       0.23931
TL1     5   0.12679   0.80080   0.28923  11.00000   0.08148   0.07740 =
        0.08652  -0.02089  -0.02681  -0.01187
S1      4   0.31470   0.92276   0.27058  11.00000   0.08534   0.13728 =
        0.11406  -0.07379  -0.00688  -0.02321
S2      4   0.10772   0.87453   0.43261  11.00000   0.10022   0.09594 =
        0.09157  -0.02715  -0.02451  -0.02324
S3      4  -0.11895   0.82499   0.28656  11.00000   0.08989   0.14000 =
        0.07802  -0.02896  -0.02462  -0.01138
S4      4   0.08848   0.87801   0.12604  11.00000   0.08247   0.11652 =
        0.09002  -0.00921  -0.02731  -0.01422
S5      4   0.26717   0.66487   0.22624  11.00000   0.11064   0.07693 =
        0.15940  -0.01096  -0.01765  -0.01648
S6      4   0.07458   0.62770   0.39224  11.00000   0.21402   0.07865 =
        0.10622  -0.02074  -0.03552  -0.00804
N1      3   0.30904   0.99770   0.40231  11.00000   0.07496   0.09967 =
        0.08989  -0.03855  -0.01974  -0.00970
N2      3   0.42440   1.14491   0.45659  11.00000   0.07738   0.09845 =
        0.08708  -0.04014  -0.02307  -0.00595
N3      3  -0.17733   0.87900   0.13904  11.00000   0.08162   0.09550 =
        0.07938  -0.01639  -0.02768  -0.00794
N4      3  -0.37811   0.85835   0.05189  11.00000   0.07659   0.08695 =
        0.09882  -0.02831  -0.03409   0.00277
N5      3   0.20103   0.49352   0.31889  11.00000   0.16290   0.06955 =
        0.12116  -0.02109  -0.03524  -0.01819
N6      3   0.12277   0.31688   0.29431  11.00000   0.11463   0.06609 =
        0.14336  -0.02576  -0.03657   0.00962
C1      1   0.24748   0.93691   0.37312  11.00000   0.07746   0.07813 =
        0.09232  -0.03339  -0.03571   0.01187
C2      1   0.43953   1.04470   0.35600  11.00000   0.07473   0.16285 =
        0.12158  -0.08100   0.00480  -0.03837
AFIX  23
H2A     2   0.45309   1.04602   0.29623  11.00000  -1.20000
H2B     2   0.51161   1.00839   0.37510  11.00000  -1.20000
AFIX   0
C3      1   0.44745   1.14394   0.36823  11.00000   0.08548   0.12890 =
        0.09786  -0.04072  -0.01134  -0.03362
AFIX  23
H3A     2   0.53594   1.17146   0.33810  11.00000  -1.20000
H3B     2   0.38026   1.18195   0.34504  11.00000  -1.20000
AFIX   0
C4      1   0.28682   1.10933   0.49605  11.00000   0.09588   0.11992 =
        0.08753  -0.04836  -0.00610  -0.02315
AFIX  23
H4A     2   0.22480   1.14904   0.46922  11.00000  -1.20000
H4B     2   0.26427   1.11268   0.55526  11.00000  -1.20000
AFIX   0
C5      1   0.26982   1.00915   0.48895  11.00000   0.09999   0.12704 =
        0.07827  -0.03727  -0.01293  -0.03072
AFIX  23
H5A     2   0.32419   0.96851   0.52135  11.00000  -1.20000
H5B     2   0.17597   0.98932   0.51317  11.00000  -1.20000
AFIX   0
EADP  C6A C6B
EADP  C7A C7B
EADP  C8A C8B
EADP  C9A C9B
EADP  C10A C10B
EADP  C11A C11B
SIMU  C6A > C11B
PART  1
DFIX  1.54 0.01 C6A C7A C7A C8A C8A C9A C9A C10A C10A C11A C6A C11A
C6A     1   0.44802   1.24551   0.47707  10.50000   0.09990   0.10724 =
        0.13216  -0.06614  -0.03601  -0.01698
AFIX  13
H6A     2   0.38242   1.29598   0.47175  10.50000  -1.20000
AFIX   0
C7A     1   0.60002   1.26507   0.43719  10.50000   0.13193   0.12389 =
        0.16515  -0.05583  -0.03615  -0.02436
AFIX  23
H7A1    2   0.62096   1.26284   0.37776  10.50000  -1.20000
H7A2    2   0.65219   1.21732   0.46504  10.50000  -1.20000
AFIX   0
C8A     1   0.63675   1.36399   0.44722  10.50000   0.18138   0.11969 =
        0.20588  -0.06672  -0.02965  -0.03846
AFIX  23
H8A1    2   0.73086   1.37804   0.41796  10.50000  -1.20000
H8A2    2   0.58290   1.41029   0.41924  10.50000  -1.20000
AFIX   0
C9A     1   0.61617   1.37650   0.53795  10.50000   0.20771   0.11332 =
        0.19710  -0.08517  -0.08235  -0.05918
AFIX  23
H9A1    2   0.58627   1.43982   0.54284  10.50000  -1.20000
H9A2    2   0.69941   1.36538   0.55613  10.50000  -1.20000
AFIX   0
C10A    1   0.50720   1.30263   0.59078  10.50000   0.19265   0.11138 =
        0.16373  -0.07008  -0.00867  -0.04409
AFIX  23
H10A    2   0.42105   1.33413   0.59766  10.50000  -1.20000
H10B    2   0.52398   1.28384   0.64654  10.50000  -1.20000
AFIX   0
C11A    1   0.48980   1.21064   0.56027  10.50000   0.15398   0.12388 =
        0.13316  -0.06153  -0.02038  -0.03420
AFIX  23
H11A    2   0.57392   1.17677   0.55102  10.50000  -1.20000
H11B    2   0.42039   1.16935   0.60127  10.50000  -1.20000
AFIX   0
PART  2
DFIX  1.54 0.01 C6B C7B C7B C8B C8B C9B C9B C10B C10B C11B C6B C11B
C6B     1   0.45671   1.23133   0.47036  10.50000   0.09990   0.10724 =
        0.13216  -0.06614  -0.03601  -0.01698
AFIX  13
H6B     2   0.37690   1.26547   0.45851  10.50000  -1.20000
AFIX   0
C7B     1   0.56479   1.30208   0.41006  10.50000   0.13193   0.12389 =
        0.16515  -0.05583  -0.03615  -0.02436
AFIX  23
H7B1    2   0.54462   1.31840   0.35511  10.50000  -1.20000
H7B2    2   0.65227   1.27237   0.40303  10.50000  -1.20000
AFIX   0
C8B     1   0.57196   1.39341   0.44290  10.50000   0.18138   0.11969 =
        0.20588  -0.06672  -0.02965  -0.03846
AFIX  23
H8B1    2   0.64757   1.43388   0.40787  10.50000  -1.20000
H8B2    2   0.48904   1.42847   0.44489  10.50000  -1.20000
AFIX   0
C9B     1   0.59156   1.35504   0.53181  10.50000   0.20771   0.11332 =
        0.19710  -0.08517  -0.08235  -0.05918
AFIX  23
H9B1    2   0.63811   1.39937   0.55179  10.50000  -1.20000
H9B2    2   0.63441   1.29399   0.53775  10.50000  -1.20000
AFIX   0
C10B    1   0.43857   1.34890   0.57078  10.50000   0.19265   0.11138 =
        0.16373  -0.07008  -0.00867  -0.04409
AFIX  23
H10C    2   0.38720   1.39064   0.53700  10.50000  -1.20000
H10D    2   0.41322   1.35603   0.62902  10.50000  -1.20000
AFIX   0
C11B    1   0.43764   1.24469   0.56114  10.50000   0.15398   0.12388 =
        0.13316  -0.06153  -0.02038  -0.03420
AFIX  23
H11C    2   0.50896   1.21181   0.58392  10.50000  -1.20000
H11D    2   0.35234   1.21494   0.59510  10.50000  -1.20000
AFIX   0
PART  0
C12     1  -0.07846   0.86235   0.17861  11.00000   0.08684   0.06214 =
        0.08820  -0.01800  -0.02876  -0.01107
C13     1  -0.32163   0.86860   0.18201  11.00000   0.07076   0.12148 =
        0.09226  -0.03120  -0.01519  -0.00581
AFIX  23
H13A    2  -0.36098   0.93066   0.18065  11.00000  -1.20000
H13B    2  -0.33218   0.83729   0.24072  11.00000  -1.20000
AFIX   0
C14     1  -0.39419   0.81267   0.14092  11.00000   0.08060   0.09151 =
        0.09408  -0.01941  -0.02290  -0.00707
AFIX  23
H14A    2  -0.35841   0.74938   0.14498  11.00000  -1.20000
H14B    2  -0.48945   0.80747   0.16982  11.00000  -1.20000
AFIX   0
C15     1  -0.23384   0.86168   0.00900  11.00000   0.09040   0.11330 =
        0.08214  -0.01718  -0.02865  -0.00116
AFIX  23
H15A    2  -0.22149   0.89086  -0.05035  11.00000  -1.20000
H15B    2  -0.20011   0.79785   0.01287  11.00000  -1.20000
AFIX   0
C16     1  -0.15473   0.91759   0.04875  11.00000   0.08592   0.10745 =
        0.09297   0.00889  -0.03018  -0.01969
AFIX  23
H16A    2  -0.05910   0.91601   0.02182  11.00000  -1.20000
H16B    2  -0.18212   0.98302   0.03966  11.00000  -1.20000
AFIX   0
C17     1  -0.46858   0.81750   0.01231  11.00000   0.10399   0.09698 =
        0.12232  -0.03291  -0.05453   0.00909
AFIX  13
H17     2  -0.55681   0.81151   0.05326  11.00000  -1.20000
AFIX   0
C18     1  -0.43623   0.71843  -0.00065  11.00000   0.12740   0.09668 =
        0.13298  -0.03826  -0.06534   0.01391
AFIX  23
H18A    2  -0.43359   0.67759   0.05305  11.00000  -1.20000
H18B    2  -0.34736   0.71881  -0.03882  11.00000  -1.20000
AFIX   0
C19     1  -0.54068   0.67814  -0.03721  11.00000   0.21818   0.11749 =
        0.25085  -0.06710  -0.15414   0.01317
AFIX  23
H19A    2  -0.50989   0.61799  -0.05096  11.00000  -1.20000
H19B    2  -0.62606   0.66691   0.00517  11.00000  -1.20000
AFIX   0
C20     1  -0.56107   0.74173  -0.11216  11.00000   0.27600   0.13345 =
        0.22690  -0.06616  -0.17921   0.02331
AFIX  23
H20A    2  -0.63131   0.71580  -0.13122  11.00000  -1.20000
H20B    2  -0.47837   0.74713  -0.15677  11.00000  -1.20000
AFIX   0
C21     1  -0.60110   0.83918  -0.09584  11.00000   0.17130   0.13721 =
        0.18531  -0.05925  -0.12453   0.03272
AFIX  23
H21A    2  -0.68757   0.83524  -0.05464  11.00000  -1.20000
H21B    2  -0.60982   0.88115  -0.14777  11.00000  -1.20000
AFIX   0
C22     1  -0.49036   0.87861  -0.06198  11.00000   0.15982   0.11054 =
        0.16198  -0.03206  -0.08943   0.00856
AFIX  23
H22A    2  -0.40624   0.88729  -0.10558  11.00000  -1.20000
H22B    2  -0.51719   0.93998  -0.04960  11.00000  -1.20000
AFIX   0
C23     1   0.18150   0.58584   0.31393  11.00000   0.12591   0.07428 =
        0.11379  -0.01571  -0.06020  -0.01552
C24     1   0.13092   0.42168   0.38918  11.00000   0.24372   0.06255 =
        0.12361  -0.01113  -0.02781  -0.02143
AFIX  23
H24A    2   0.07547   0.45124   0.43257  11.00000  -1.20000
H24B    2   0.19596   0.38234   0.41341  11.00000  -1.20000
AFIX   0
C25     1   0.04210   0.36094   0.35905  11.00000   0.14370   0.08011 =
        0.15114  -0.00859   0.00635  -0.01758
AFIX  23
H25A    2  -0.00480   0.31264   0.40634  11.00000  -1.20000
H25B    2  -0.02517   0.40001   0.33693  11.00000  -1.20000
AFIX   0
C26     1   0.18741   0.39005   0.22353  11.00000   0.12775   0.09207 =
        0.14679  -0.04683  -0.03313   0.01657
AFIX  23
H26A    2   0.11928   0.42852   0.20179  11.00000  -1.20000
H26B    2   0.24085   0.36163   0.17870  11.00000  -1.20000
AFIX   0
C27     1   0.27717   0.45118   0.25074  11.00000   0.11927   0.09553 =
        0.17384  -0.02905  -0.00690  -0.00557
AFIX  23
H27A    2   0.34834   0.41317   0.26929  11.00000  -1.20000
H27B    2   0.31921   0.50070   0.20299  11.00000  -1.20000
AFIX   0
SIMU  C28A > C33A
EADP  C28A C28B
EADP  C29A C29B
EADP  C30A C30B
EADP  C31A C31B
EADP  C32A C32B
EADP  C33A C33B
PART  1
DFIX 1.54 0.01 C28A C29A C29A C30A C30A C31A C31A C32A C32A C33A C28A C33A
C28A    1   0.06866   0.25275   0.24847  10.50000   0.09764   0.08059 =
        0.08771  -0.02593  -0.02363   0.00372
AFIX  13
H28A    2   0.14315   0.24107   0.20213  10.50000  -1.20000
AFIX   0
C29A    1  -0.05228   0.28551   0.21142  10.50000   0.11696   0.10408 =
        0.11102  -0.01017  -0.04334   0.02399
AFIX  23
H29A    2  -0.02758   0.34266   0.16802  10.50000  -1.20000
H29B    2  -0.12702   0.29968   0.25549  10.50000  -1.20000
AFIX   0
C30A    1  -0.09575   0.20725   0.17314  10.50000   0.13228   0.15240 =
        0.16562  -0.06279  -0.06654  -0.00276
AFIX  23
H30A    2  -0.17423   0.22704   0.15154  10.50000  -1.20000
H30B    2  -0.02315   0.19605   0.12652  10.50000  -1.20000
AFIX   0
C31A    1  -0.12992   0.11583   0.24130  10.50000   0.13414   0.12089 =
        0.16988  -0.05802  -0.05170  -0.01070
AFIX  23
H31A    2  -0.20632   0.12708   0.28573  10.50000  -1.20000
H31B    2  -0.15720   0.06723   0.21646  10.50000  -1.20000
AFIX   0
C32A    1  -0.01293   0.07907   0.28075  10.50000   0.17093   0.08019 =
        0.13464  -0.02044  -0.07772   0.00051
AFIX  23
H32A    2   0.06052   0.05979   0.23872  10.50000  -1.20000
H32B    2  -0.04299   0.02486   0.32667  10.50000  -1.20000
AFIX   0
C33A    1   0.03502   0.15947   0.31406  10.50000   0.13585   0.06971 =
        0.11811  -0.02320  -0.05278   0.00494
AFIX  23
H33A    2  -0.03493   0.17073   0.36198  10.50000  -1.20000
H33B    2   0.11480   0.13934   0.33411  10.50000  -1.20000
AFIX   0
PART  2
DFIX 1.54 0.01 C28B C29B C29B C30B C30B C31B C31B C32B C32B C33B C28B C33B
C28B    1   0.03138   0.23751   0.29796  10.50000   0.09764   0.08059 =
        0.08771  -0.02593  -0.02363   0.00372
AFIX  13
H28B    2  -0.00218   0.20350   0.35668  10.50000  -1.20000
AFIX   0
C29B    1  -0.08748   0.27296   0.26063  10.50000   0.11696   0.10408 =
        0.11102  -0.01017  -0.04334   0.02399
AFIX  23
H29C    2  -0.05396   0.31346   0.20529  10.50000  -1.20000
H29D    2  -0.14545   0.31016   0.29659  10.50000  -1.20000
AFIX   0
C30B    1  -0.17015   0.18965   0.25262  10.50000   0.13228   0.15240 =
        0.16562  -0.06279  -0.06654  -0.00276
AFIX  23
H30C    2  -0.21255   0.15467   0.30905  10.50000  -1.20000
H30D    2  -0.24185   0.21529   0.22632  10.50000  -1.20000
AFIX   0
C31B    1  -0.09084   0.11998   0.20195  10.50000   0.13414   0.12089 =
        0.16988  -0.05802  -0.05170  -0.01070
AFIX  23
H31C    2  -0.05983   0.14991   0.14262  10.50000  -1.20000
H31D    2  -0.14656   0.06502   0.20717  10.50000  -1.20000
AFIX   0
C32B    1   0.02948   0.09182   0.24103  10.50000   0.17093   0.08019 =
        0.13464  -0.02044  -0.07772   0.00051
AFIX  23
H32C    2   0.08636   0.05087   0.20853  10.50000  -1.20000
H32D    2  -0.00525   0.05479   0.29778  10.50000  -1.20000
AFIX   0
C33B    1   0.11890   0.17240   0.24630  10.50000   0.13585   0.06971 =
        0.11811  -0.02320  -0.05278   0.00494
AFIX  23
H33C    2   0.19008   0.14658   0.27301  10.50000  -1.20000
H33D    2   0.16058   0.20787   0.18993  10.50000  -1.20000
ISOR  C34A > C39B
AFIX  66
SIMU  C34A > C39A
EADP  C34A C34B
EADP  C35A C35B
EADP  C36A C36B
EADP  C37A C37B
EADP  C38A C38B
EADP  C39A C39B
PART  1
C34A    1  -0.30669   0.50661   0.14895  10.50000   0.24269   0.16201 =
        0.29418  -0.08169  -0.16257   0.06305
AFIX  43
H34A    2  -0.37259   0.47397   0.13578  10.50000  -1.20000
AFIX  65
C35A    1  -0.19461   0.54605   0.08592  10.50000   0.26117   0.16024 =
        0.28468  -0.11098  -0.18147   0.08410
AFIX  43
H35A    2  -0.18552   0.53981   0.03058  10.50000  -1.20000
AFIX  65
C36A    1  -0.09612   0.59483   0.10561  10.50000   0.28493   0.14916 =
        0.30884  -0.12034  -0.15722   0.13560
AFIX  43
H36A    2  -0.02113   0.62122   0.06344  10.50000  -1.20000
AFIX  65
C37A    1  -0.10971   0.60415   0.18832  10.50000   0.24779   0.12792 =
        0.30567  -0.11983  -0.19029   0.10122
AFIX  43
H37A    2  -0.04381   0.63678   0.20149  10.50000  -1.20000
AFIX  65
C38A    1  -0.22179   0.56471   0.25135  10.50000   0.26226   0.15506 =
        0.31273  -0.09360  -0.12750   0.08779
AFIX  43
H38A    2  -0.23089   0.57095   0.30669  10.50000  -1.20000
AFIX  65
C39A    1  -0.32029   0.51593   0.23167  10.50000   0.25845   0.16843 =
        0.24027  -0.09292  -0.11510   0.06150
AFIX  43
H39A    2  -0.39528   0.48954   0.27384  10.50000  -1.20000
AFIX  66
PART  2
C34B    1  -0.25448   0.53311   0.16634  10.50000   0.24269   0.16201 =
        0.29418  -0.08169  -0.16257   0.06305
AFIX  43
H34B    2  -0.33530   0.50270   0.19833  10.50000  -1.20000
AFIX  65
C35B    1  -0.21703   0.53989   0.07940  10.50000   0.26117   0.16024 =
        0.28468  -0.11098  -0.18147   0.08410
AFIX  43
H35B    2  -0.27278   0.51403   0.05323  10.50000  -1.20000
AFIX  65
C36B    1  -0.09624   0.58534   0.03158  10.50000   0.28493   0.14916 =
        0.30884  -0.12034  -0.15722   0.13560
AFIX  43
H36B    2  -0.07118   0.58988  -0.02659  10.50000  -1.20000
AFIX  65
C37B    1  -0.01292   0.62399   0.07069  10.50000   0.24779   0.12792 =
        0.30567  -0.11983  -0.19029   0.10122
AFIX  43
H37B    2   0.06790   0.65440   0.03870  10.50000  -1.20000
AFIX  65
C38B    1  -0.05037   0.61721   0.15763  10.50000   0.26226   0.15506 =
        0.31273  -0.09360  -0.12750   0.08779
AFIX  43
H38B    2   0.00538   0.64307   0.18380  10.50000  -1.20000
AFIX  65
C39B    1  -0.17116   0.57176   0.20545  10.50000   0.25845   0.16843 =
        0.24027  -0.09292  -0.11510   0.06150
AFIX  43
H39B    2  -0.19622   0.56722   0.26362  10.50000  -1.20000
PART 0
HKLF      4
REM  KRSGTL3 - P -1
REM R1 =  0.0449 for   5452 Fo > 4sig(Fo)  and  0.0784 for all   8469 data
REM    499 parameters refined using    324 restraints
END
WGHT      0.0723      0.0000
REM Highest difference peak  1.244,  deepest hole -0.383,  1-sigma level  0.089
Q1      0   0.07940   0.86150   0.29160  11.00000   0.05000   1.24000 =
        0.00000   0.00000   0.00000   0.00000
Q2      0   0.08880   0.77890   0.25000  11.00000   0.05000   0.86000 =
        0.00000   0.00000   0.00000   0.00000
Q3      0   0.17570   0.80670   0.32630  11.00000   0.05000   0.85000 =
        0.00000   0.00000   0.00000   0.00000
Q4      0  -0.59770   0.85800   0.01320  11.00000   0.05000   0.66000 =
        0.00000   0.00000   0.00000   0.00000
Q5      0   0.34330   1.28580   0.51420  11.00000   0.05000   0.62000 =
        0.00000   0.00000   0.00000   0.00000
Q6      0   0.07090   0.63520   0.05530  11.00000   0.05000   0.59000 =
        0.00000   0.00000   0.00000   0.00000
Q7      0   0.07410   0.75920   0.34270  11.00000   0.05000   0.59000 =
        0.00000   0.00000   0.00000   0.00000
Q8      0   0.21040   0.71880   0.28610  11.00000   0.05000   0.58000 =
        0.00000   0.00000   0.00000   0.00000
Q9      0   0.01760   0.64530   0.01390  11.00000   0.05000   0.56000 =
        0.00000   0.00000   0.00000   0.00000
Q10     0  -0.65490   0.72450  -0.04390  11.00000   0.05000   0.50000 =
        0.00000   0.00000   0.00000   0.00000
Q11     0  -0.33990   0.53800   0.13680  11.00000   0.05000   0.46000 =
        0.00000   0.00000   0.00000   0.00000
Q12     0  -0.29790   0.54120   0.24560  11.00000   0.05000   0.36000 =
        0.00000   0.00000   0.00000   0.00000
Q13     0  -0.16710   0.55650   0.07240  11.00000   0.05000   0.36000 =
        0.00000   0.00000   0.00000   0.00000
Q14     0  -0.00600   0.65860   0.09970  11.00000   0.05000   0.35000 =
        0.00000   0.00000   0.00000   0.00000
Q15     0   0.17910   0.80650   0.24800  11.00000   0.05000   0.35000 =
        0.00000   0.00000   0.00000   0.00000
Q16     0  -0.01640   0.80600   0.32320  11.00000   0.05000   0.34000 =
        0.00000   0.00000   0.00000   0.00000
Q17     0   0.17230   0.89100   0.36590  11.00000   0.05000   0.33000 =
        0.00000   0.00000   0.00000   0.00000
Q18     0   0.23830   0.65980   0.27700  11.00000   0.05000   0.33000 =
        0.00000   0.00000   0.00000   0.00000
Q19     0   0.18330   0.64180   0.23640  11.00000   0.05000   0.32000 =
        0.00000   0.00000   0.00000   0.00000
Q20     0   0.61760   1.30590   0.51420  11.00000   0.05000   0.32000 =
        0.00000   0.00000   0.00000   0.00000
Q21     0   0.39290   1.30710   0.42360  11.00000   0.05000   0.32000 =
        0.00000   0.00000   0.00000   0.00000
Q22     0   0.36430   1.36270   0.53570  11.00000   0.05000   0.31000 =
        0.00000   0.00000   0.00000   0.00000
Q23     0   0.05370   0.80660   0.14580  11.00000   0.05000   0.31000 =
        0.00000   0.00000   0.00000   0.00000
Q24     0  -0.31820   0.53410   0.19000  11.00000   0.05000   0.29000 =
        0.00000   0.00000   0.00000   0.00000
Q25     0   0.27520   0.81980   0.25520  11.00000   0.05000   0.29000 =
        0.00000   0.00000   0.00000   0.00000
;
