# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Tl2NdAg3Se4
_database_code_depnum_ccdc_archive 'CCDC 1510533'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag3 Nd Se4 Tl2'
_chemical_formula_weight         1192.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
Nd Nd -0.1943 3.0179 '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           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   15.9937(14)
_cell_length_b                   4.3420(4)
_cell_length_c                   14.3676(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     997.75(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11165
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      29.98

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    57.577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3160
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 APEX II
;

_diffrn_ambient_temperature      296(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 Apex CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11165
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         29.98
_reflns_number_total             1630
_reflns_number_gt                1543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0207P)²+9.1182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00711(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1630
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.40269(2) 0.2500 0.32672(2) 0.02482(11) Uani 1 2 d S . .
Tl2 Tl 0.18794(3) 0.2500 0.23834(3) 0.03584(13) Uani 1 2 d S . .
Nd Nd 0.37984(3) 0.2500 0.02619(3) 0.01184(11) Uani 1 2 d S . .
Ag1 Ag 0.49418(5) 0.2500 0.80567(5) 0.02662(16) Uani 1 2 d S . .
Ag2 Ag 0.29295(4) 0.2500 0.53330(5) 0.02548(16) Uani 1 2 d S . .
Ag3 Ag 0.07010(5) 0.2500 0.01218(6) 0.03085(18) Uani 1 2 d S . .
Se1 Se 0.16394(5) 0.2500 0.65462(5) 0.01395(16) Uani 1 2 d S . .
Se2 Se 0.05542(5) 0.2500 0.40284(5) 0.01190(15) Uani 1 2 d S . .
Se3 Se 0.72530(5) 0.2500 0.57722(6) 0.01699(17) Uani 1 2 d S . .
Se4 Se 0.44458(5) 0.2500 0.62726(6) 0.01765(17) Uani 1 2 d S . .


_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 Se3 3.2877(7) 5_656 ?
Tl1 Se3 3.2877(7) 5_666 ?
Tl1 Ag1 3.3244(6) 5_656 ?
Tl1 Ag1 3.3244(6) 5_666 ?
Tl1 Ag2 3.4482(8) . ?
Tl1 Ag3 3.4645(7) 2_565 ?
Tl1 Ag3 3.4645(7) 2 ?
Tl1 Ag3 3.5393(9) 6_656 ?
Tl1 Tl2 3.6619(7) . ?
Tl2 Se2 3.1746(9) . ?
Nd Se3 2.8839(9) 6_556 ?
Nd Se1 2.9340(6) 2_564 ?
Nd Se1 2.9340(6) 2_554 ?
Nd Se2 2.9875(9) 6_656 ?
Nd Se2 2.9877(6) 2_554 ?
Nd Se2 2.9877(6) 2_564 ?
Nd Ag2 3.5158(7) 2_554 ?
Nd Ag2 3.5158(7) 2_564 ?
Nd Ag1 3.6582(8) 1_554 ?
Ag1 Se4 2.6833(11) . ?
Ag1 Se2 2.7003(6) 2_565 ?
Ag1 Se2 2.7003(6) 2 ?
Ag1 Se1 2.7744(11) 6_657 ?
Ag1 Tl1 3.3244(6) 5_656 ?
Ag1 Tl1 3.3244(6) 5_666 ?
Ag1 Nd 3.6582(8) 1_556 ?
Ag2 Se1 2.7011(11) . ?
Ag2 Se3 2.7055(7) 5_656 ?
Ag2 Se3 2.7055(7) 5_666 ?
Ag2 Se4 2.7755(11) . ?
Ag2 Ag3 3.0988(8) 2_565 ?
Ag2 Ag3 3.0988(8) 2 ?
Ag2 Nd 3.5158(7) 2 ?
Ag2 Nd 3.5158(7) 2_565 ?
Ag3 Se4 2.7390(7) 2_564 ?
Ag3 Se4 2.7390(7) 2_554 ?
Ag3 Se3 2.7949(12) 6_556 ?
Ag3 Se4 2.8361(12) 6_556 ?
Ag3 Ag2 3.0988(8) 2_564 ?
Ag3 Ag2 3.0988(8) 2_554 ?
Ag3 Ag3 3.1406(12) 5 ?
Ag3 Ag3 3.1406(12) 5_565 ?
Ag3 Tl1 3.4645(7) 2_554 ?
Ag3 Tl1 3.4645(7) 2_564 ?
Ag3 Tl1 3.5393(9) 6_556 ?
Se1 Ag1 2.7744(11) 6_557 ?
Se1 Nd 2.9340(6) 2 ?
Se1 Nd 2.9340(6) 2_565 ?
Se2 Ag1 2.7003(6) 2_554 ?
Se2 Ag1 2.7003(6) 2_564 ?
Se2 Nd 2.9875(9) 6_556 ?
Se2 Nd 2.9877(6) 2_565 ?
Se2 Nd 2.9877(6) 2 ?
Se3 Ag2 2.7055(7) 5_656 ?
Se3 Ag2 2.7055(7) 5_666 ?
Se3 Ag3 2.7949(12) 6_656 ?
Se3 Nd 2.8839(9) 6_656 ?
Se3 Tl1 3.2877(7) 5_656 ?
Se3 Tl1 3.2877(7) 5_666 ?
Se4 Ag3 2.7390(7) 2 ?
Se4 Ag3 2.7390(7) 2_565 ?
Se4 Ag3 2.8361(12) 6_656 ?

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
Se3 Tl1 Se3 82.65(2) 5_656 5_666 ?
Se3 Tl1 Ag1 96.770(14) 5_656 5_656 ?
Se3 Tl1 Ag1 168.63(2) 5_666 5_656 ?
Se3 Tl1 Ag1 168.63(2) 5_656 5_666 ?
Se3 Tl1 Ag1 96.770(14) 5_666 5_666 ?
Ag1 Tl1 Ag1 81.544(19) 5_656 5_666 ?
Se3 Tl1 Ag2 47.290(14) 5_656 . ?
Se3 Tl1 Ag2 47.290(14) 5_666 . ?
Ag1 Tl1 Ag2 138.162(10) 5_656 . ?
Ag1 Tl1 Ag2 138.162(10) 5_666 . ?
Se3 Tl1 Ag3 99.74(2) 5_656 2_565 ?
Se3 Tl1 Ag3 48.82(2) 5_666 2_565 ?
Ag1 Tl1 Ag3 141.90(2) 5_656 2_565 ?
Ag1 Tl1 Ag3 88.195(16) 5_666 2_565 ?
Ag2 Tl1 Ag3 53.266(16) . 2_565 ?
Se3 Tl1 Ag3 48.82(2) 5_656 2 ?
Se3 Tl1 Ag3 99.74(2) 5_666 2 ?
Ag1 Tl1 Ag3 88.195(16) 5_656 2 ?
Ag1 Tl1 Ag3 141.90(2) 5_666 2 ?
Ag2 Tl1 Ag3 53.266(16) . 2 ?
Ag3 Tl1 Ag3 77.605(19) 2_565 2 ?
Se3 Tl1 Ag3 101.33(2) 5_656 6_656 ?
Se3 Tl1 Ag3 101.33(2) 5_666 6_656 ?
Ag1 Tl1 Ag3 89.94(2) 5_656 6_656 ?
Ag1 Tl1 Ag3 89.94(2) 5_666 6_656 ?
Ag2 Tl1 Ag3 79.75(2) . 6_656 ?
Ag3 Tl1 Ag3 53.271(18) 2_565 6_656 ?
Ag3 Tl1 Ag3 53.271(18) 2 6_656 ?
Se3 Tl1 Tl2 63.994(17) 5_656 . ?
Se3 Tl1 Tl2 63.994(17) 5_666 . ?
Ag1 Tl1 Tl2 105.485(17) 5_656 . ?
Ag1 Tl1 Tl2 105.485(17) 5_666 . ?
Ag2 Tl1 Tl2 79.690(17) . . ?
Ag3 Tl1 Tl2 112.612(16) 2_565 . ?
Ag3 Tl1 Tl2 112.612(16) 2 . ?
Ag3 Tl1 Tl2 159.442(19) 6_656 . ?
Se2 Tl2 Tl1 111.60(2) . . ?
Se3 Nd Se1 96.86(2) 6_556 2_564 ?
Se3 Nd Se1 96.86(2) 6_556 2_554 ?
Se1 Nd Se1 95.45(3) 2_564 2_554 ?
Se3 Nd Se2 168.95(3) 6_556 6_656 ?
Se1 Nd Se2 90.55(2) 2_564 6_656 ?
Se1 Nd Se2 90.55(2) 2_554 6_656 ?
Se3 Nd Se2 89.51(2) 6_556 2_554 ?
Se1 Nd Se2 173.44(3) 2_564 2_554 ?
Se1 Nd Se2 85.301(17) 2_554 2_554 ?
Se2 Nd Se2 82.92(2) 6_656 2_554 ?
Se3 Nd Se2 89.51(2) 6_556 2_564 ?
Se1 Nd Se2 85.301(17) 2_564 2_564 ?
Se1 Nd Se2 173.44(3) 2_554 2_564 ?
Se2 Nd Se2 82.92(2) 6_656 2_564 ?
Se2 Nd Se2 93.21(2) 2_554 2_564 ?
Se3 Nd Ag2 48.797(15) 6_556 2_554 ?
Se1 Nd Ag2 104.54(2) 2_564 2_554 ?
Se1 Nd Ag2 48.488(19) 2_554 2_554 ?
Se2 Nd Ag2 136.796(13) 6_656 2_554 ?
Se2 Nd Ag2 80.849(17) 2_554 2_554 ?
Se2 Nd Ag2 137.59(2) 2_564 2_554 ?
Se3 Nd Ag2 48.797(15) 6_556 2_564 ?
Se1 Nd Ag2 48.488(19) 2_564 2_564 ?
Se1 Nd Ag2 104.54(2) 2_554 2_564 ?
Se2 Nd Ag2 136.796(13) 6_656 2_564 ?
Se2 Nd Ag2 137.59(2) 2_554 2_564 ?
Se2 Nd Ag2 80.849(17) 2_564 2_564 ?
Ag2 Nd Ag2 76.266(18) 2_554 2_564 ?
Se3 Nd Ag1 88.98(2) 6_556 1_554 ?
Se1 Nd Ag1 131.605(13) 2_564 1_554 ?
Se1 Nd Ag1 131.605(13) 2_554 1_554 ?
Se2 Nd Ag1 79.96(2) 6_656 1_554 ?
Se2 Nd Ag1 46.607(12) 2_554 1_554 ?
Se2 Nd Ag1 46.607(12) 2_564 1_554 ?
Ag2 Nd Ag1 114.715(17) 2_554 1_554 ?
Ag2 Nd Ag1 114.715(17) 2_564 1_554 ?
Se4 Ag1 Se2 114.02(3) . 2_565 ?
Se4 Ag1 Se2 114.02(3) . 2 ?
Se2 Ag1 Se2 107.03(4) 2_565 2 ?
Se4 Ag1 Se1 119.07(4) . 6_657 ?
Se2 Ag1 Se1 100.44(3) 2_565 6_657 ?
Se2 Ag1 Se1 100.44(3) 2 6_657 ?
Se4 Ag1 Tl1 66.429(19) . 5_656 ?
Se2 Ag1 Tl1 165.15(3) 2_565 5_656 ?
Se2 Ag1 Tl1 85.211(16) 2 5_656 ?
Se1 Ag1 Tl1 68.42(2) 6_657 5_656 ?
Se4 Ag1 Tl1 66.43(2) . 5_666 ?
Se2 Ag1 Tl1 85.211(16) 2_565 5_666 ?
Se2 Ag1 Tl1 165.15(3) 2 5_666 ?
Se1 Ag1 Tl1 68.42(2) 6_657 5_666 ?
Tl1 Ag1 Tl1 81.544(19) 5_656 5_666 ?
Se4 Ag1 Nd 132.81(3) . 1_556 ?
Se2 Ag1 Nd 53.514(18) 2_565 1_556 ?
Se2 Ag1 Nd 53.514(18) 2 1_556 ?
Se1 Ag1 Nd 108.13(3) 6_657 1_556 ?
Tl1 Ag1 Nd 138.035(11) 5_656 1_556 ?
Tl1 Ag1 Nd 138.035(10) 5_666 1_556 ?
Se1 Ag2 Se3 107.24(3) . 5_656 ?
Se1 Ag2 Se3 107.24(3) . 5_666 ?
Se3 Ag2 Se3 106.73(4) 5_656 5_666 ?
Se1 Ag2 Se4 110.70(4) . . ?
Se3 Ag2 Se4 112.32(3) 5_656 . ?
Se3 Ag2 Se4 112.32(3) 5_666 . ?
Se1 Ag2 Ag3 127.09(2) . 2_565 ?
Se3 Ag2 Ag3 125.52(3) 5_656 2_565 ?
Se3 Ag2 Ag3 57.09(2) 5_666 2_565 ?
Se4 Ag2 Ag3 55.25(2) . 2_565 ?
Se1 Ag2 Ag3 127.09(2) . 2 ?
Se3 Ag2 Ag3 57.09(2) 5_656 2 ?
Se3 Ag2 Ag3 125.52(3) 5_666 2 ?
Se4 Ag2 Ag3 55.25(2) . 2 ?
Ag3 Ag2 Ag3 88.95(3) 2_565 2 ?
Se1 Ag2 Tl1 160.79(3) . . ?
Se3 Ag2 Tl1 63.24(2) 5_656 . ?
Se3 Ag2 Tl1 63.24(2) 5_666 . ?
Se4 Ag2 Tl1 88.51(3) . . ?
Ag3 Ag2 Tl1 63.64(2) 2_565 . ?
Ag3 Ag2 Tl1 63.64(2) 2 . ?
Se1 Ag2 Nd 54.429(17) . 2 ?
Se3 Ag2 Nd 53.32(2) 5_656 2 ?
Se3 Ag2 Nd 113.18(3) 5_666 2 ?
Se4 Ag2 Nd 134.501(18) . 2 ?
Ag3 Ag2 Nd 170.18(3) 2_565 2 ?
Ag3 Ag2 Nd 96.900(14) 2 2 ?
Tl1 Ag2 Nd 112.030(19) . 2 ?
Se1 Ag2 Nd 54.429(17) . 2_565 ?
Se3 Ag2 Nd 113.18(3) 5_656 2_565 ?
Se3 Ag2 Nd 53.32(2) 5_666 2_565 ?
Se4 Ag2 Nd 134.501(18) . 2_565 ?
Ag3 Ag2 Nd 96.900(14) 2_565 2_565 ?
Ag3 Ag2 Nd 170.18(3) 2 2_565 ?
Tl1 Ag2 Nd 112.030(19) . 2_565 ?
Nd Ag2 Nd 76.266(18) 2 2_565 ?
Se4 Ag3 Se4 104.86(4) 2_564 2_554 ?
Se4 Ag3 Se3 110.70(3) 2_564 6_556 ?
Se4 Ag3 Se3 110.70(3) 2_554 6_556 ?
Se4 Ag3 Se4 111.45(3) 2_564 6_556 ?
Se4 Ag3 Se4 111.45(3) 2_554 6_556 ?
Se3 Ag3 Se4 107.70(4) 6_556 6_556 ?
Se4 Ag3 Ag2 56.37(2) 2_564 2_564 ?
Se4 Ag3 Ag2 123.83(4) 2_554 2_564 ?
Se3 Ag3 Ag2 54.36(2) 6_556 2_564 ?
Se4 Ag3 Ag2 124.71(2) 6_556 2_564 ?
Se4 Ag3 Ag2 123.83(4) 2_564 2_554 ?
Se4 Ag3 Ag2 56.37(2) 2_554 2_554 ?
Se3 Ag3 Ag2 54.36(2) 6_556 2_554 ?
Se4 Ag3 Ag2 124.71(2) 6_556 2_554 ?
Ag2 Ag3 Ag2 88.95(3) 2_564 2_554 ?
Se4 Ag3 Ag3 123.64(4) 2_564 5 ?
Se4 Ag3 Ag3 57.19(2) 2_554 5 ?
Se3 Ag3 Ag3 125.65(3) 6_556 5 ?
Se4 Ag3 Ag3 54.26(3) 6_556 5 ?
Ag2 Ag3 Ag3 178.98(4) 2_564 5 ?
Ag2 Ag3 Ag3 91.791(15) 2_554 5 ?
Se4 Ag3 Ag3 57.19(2) 2_564 5_565 ?
Se4 Ag3 Ag3 123.64(4) 2_554 5_565 ?
Se3 Ag3 Ag3 125.65(3) 6_556 5_565 ?
Se4 Ag3 Ag3 54.26(3) 6_556 5_565 ?
Ag2 Ag3 Ag3 91.791(15) 2_564 5_565 ?
Ag2 Ag3 Ag3 178.98(4) 2_554 5_565 ?
Ag3 Ag3 Ag3 87.46(4) 5 5_565 ?
Se4 Ag3 Tl1 166.35(3) 2_564 2_554 ?
Se4 Ag3 Tl1 88.761(17) 2_554 2_554 ?
Se3 Ag3 Tl1 62.288(19) 6_556 2_554 ?
Se4 Ag3 Tl1 62.98(2) 6_556 2_554 ?
Ag2 Ag3 Tl1 115.19(3) 2_564 2_554 ?
Ag2 Ag3 Tl1 63.097(17) 2_554 2_554 ?
Ag3 Ag3 Tl1 64.58(2) 5 2_554 ?
Ag3 Ag3 Tl1 115.92(4) 5_565 2_554 ?
Se4 Ag3 Tl1 88.761(16) 2_564 2_564 ?
Se4 Ag3 Tl1 166.35(3) 2_554 2_564 ?
Se3 Ag3 Tl1 62.288(19) 6_556 2_564 ?
Se4 Ag3 Tl1 62.98(2) 6_556 2_564 ?
Ag2 Ag3 Tl1 63.097(17) 2_564 2_564 ?
Ag2 Ag3 Tl1 115.19(3) 2_554 2_564 ?
Ag3 Ag3 Tl1 115.92(4) 5 2_564 ?
Ag3 Ag3 Tl1 64.58(2) 5_565 2_564 ?
Tl1 Ag3 Tl1 77.61(2) 2_554 2_564 ?
Se4 Ag3 Tl1 62.64(2) 2_564 6_556 ?
Se4 Ag3 Tl1 62.64(2) 2_554 6_556 ?
Se3 Ag3 Tl1 166.51(4) 6_556 6_556 ?
Se4 Ag3 Tl1 85.79(3) 6_556 6_556 ?
Ag2 Ag3 Tl1 118.08(2) 2_564 6_556 ?
Ag2 Ag3 Tl1 118.08(2) 2_554 6_556 ?
Ag3 Ag3 Tl1 62.15(3) 5 6_556 ?
Ag3 Ag3 Tl1 62.15(3) 5_565 6_556 ?
Tl1 Ag3 Tl1 126.729(18) 2_554 6_556 ?
Tl1 Ag3 Tl1 126.729(18) 2_564 6_556 ?
Ag2 Se1 Ag1 151.68(4) . 6_557 ?
Ag2 Se1 Nd 77.08(2) . 2 ?
Ag1 Se1 Nd 84.02(2) 6_557 2 ?
Ag2 Se1 Nd 77.08(2) . 2_565 ?
Ag1 Se1 Nd 84.02(2) 6_557 2_565 ?
Nd Se1 Nd 95.45(3) 2 2_565 ?
Ag1 Se2 Ag1 107.03(4) 2_554 2_564 ?
Ag1 Se2 Nd 84.28(2) 2_554 6_556 ?
Ag1 Se2 Nd 84.28(2) 2_564 6_556 ?
Ag1 Se2 Nd 173.08(3) 2_554 2_565 ?
Ag1 Se2 Nd 79.879(15) 2_564 2_565 ?
Nd Se2 Nd 97.08(2) 6_556 2_565 ?
Ag1 Se2 Nd 79.879(15) 2_554 2 ?
Ag1 Se2 Nd 173.08(3) 2_564 2 ?
Nd Se2 Nd 97.08(2) 6_556 2 ?
Nd Se2 Nd 93.21(2) 2_565 2 ?
Ag1 Se2 Tl2 79.12(2) 2_554 . ?
Ag1 Se2 Tl2 79.12(2) 2_564 . ?
Nd Se2 Tl2 151.84(3) 6_556 . ?
Nd Se2 Tl2 102.13(2) 2_565 . ?
Nd Se2 Tl2 102.13(2) 2 . ?
Ag2 Se3 Ag2 106.73(4) 5_656 5_666 ?
Ag2 Se3 Ag3 68.56(3) 5_656 6_656 ?
Ag2 Se3 Ag3 68.56(3) 5_666 6_656 ?
Ag2 Se3 Nd 77.88(2) 5_656 6_656 ?
Ag2 Se3 Nd 77.88(2) 5_666 6_656 ?
Ag3 Se3 Nd 121.63(4) 6_656 6_656 ?
Ag2 Se3 Tl1 69.471(18) 5_656 5_656 ?
Ag2 Se3 Tl1 135.16(3) 5_666 5_656 ?
Ag3 Se3 Tl1 68.90(2) 6_656 5_656 ?
Nd Se3 Tl1 138.585(11) 6_656 5_656 ?
Ag2 Se3 Tl1 135.16(3) 5_656 5_666 ?
Ag2 Se3 Tl1 69.471(18) 5_666 5_666 ?
Ag3 Se3 Tl1 68.90(2) 6_656 5_666 ?
Nd Se3 Tl1 138.585(11) 6_656 5_666 ?
Tl1 Se3 Tl1 82.65(2) 5_656 5_666 ?
Ag1 Se4 Ag3 127.01(2) . 2 ?
Ag1 Se4 Ag3 127.01(2) . 2_565 ?
Ag3 Se4 Ag3 104.86(4) 2 2_565 ?
Ag1 Se4 Ag2 136.30(4) . . ?
Ag3 Se4 Ag2 68.38(2) 2 . ?
Ag3 Se4 Ag2 68.38(2) 2_565 . ?
Ag1 Se4 Ag3 117.74(4) . 6_656 ?
Ag3 Se4 Ag3 68.55(3) 2 6_656 ?
Ag3 Se4 Ag3 68.55(3) 2_565 6_656 ?
Ag2 Se4 Ag3 105.95(4) . 6_656 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.311
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.343

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 

_shelx_F_squared_multiplier      1.000

####################################################################### 
# 
# 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_Tl2NdAg3Te4
_database_code_depnum_ccdc_archive 'CCDC 1510534'
# Added during the CSD deposition process: Tuesday 18 October 2016 03:39 PM
# end Validation Reply Form


_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_Tl2NdAg3Te4         
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: Checked. Ag deficiency. 
;
_vrf_PLAT094_Tl2NdAg3Te4         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.04 Report
RESPONSE: Checked. 
;
_vrf_PLAT241_Tl2NdAg3Te4         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Ag7 Check
RESPONSE: Ok - Ag positions often have higher U values in these materials. 
;
_vrf_PLAT242_Tl2NdAg3Te4         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Te2 Check
RESPONSE: Ok. 
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2.95 Nd Te4 Tl2'
_chemical_formula_weight         1381.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
Nd Nd -0.1943 3.0179 '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           orthorhombic
_symmetry_space_group_name_H-M   Cmc21

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

_cell_length_a                   4.5968(2)
_cell_length_b                   16.8620(6)
_cell_length_c                   44.7131(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3465.8(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10902
_cell_measurement_theta_min      0.91
_cell_measurement_theta_max      29.99

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6825
_exptl_absorpt_coefficient_mu    46.949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 APEX II
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10902
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         29.99
_reflns_number_total             4516
_reflns_number_gt                3978
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0169P)²+125.7456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(7)
_refine_ls_number_reflns         4516
_refine_ls_number_parameters     190
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_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 0.0000 0.02096(6) 0.69738(3) 0.0370(3) Uani 1 2 d S . .
Tl2 Tl 0.0000 0.20305(7) 0.01797(3) 0.0373(3) Uani 1 2 d S . .
Tl3 Tl 0.0000 0.21388(6) 0.66936(2) 0.0272(2) Uani 1 2 d S . .
Tl4 Tl 0.0000 0.37914(8) 0.36641(3) 0.0509(4) Uani 1 2 d S . .
Tl5 Tl 0.0000 0.39566(6) 0.04522(3) 0.0297(2) Uani 1 2 d S . .
Tl6 Tl 0.0000 0.57584(7) 0.33995(3) 0.0403(3) Uani 1 2 d S . .
Nd1 Nd 0.0000 0.22922(7) 0.77118(3) 0.0179(3) Uani 1 2 d S . .
Nd2 Nd 0.0000 0.58630(9) 0.44210(3) 0.0195(3) Uani 1 2 d S . .
Nd3 Nd 0.0000 0.59101(8) 0.10740(3) 0.0146(2) Uani 1 2 d S . .
Ag1 Ag 0.0000 0.00246(12) -0.00001(5) 0.0343(5) Uani 1 2 d S . .
Ag2 Ag 0.0000 0.08068(12) 0.27939(6) 0.0390(6) Uani 1 2 d S . .
Ag3 Ag 0.0000 0.09014(14) 0.60360(5) 0.0288(5) Uani 1 2 d S . .
Ag4 Ag 0.0000 0.10309(14) 0.93818(6) 0.0410(6) Uani 1 2 d S . .
Ag5 Ag 0.0000 0.17682(12) 0.21551(5) 0.0335(5) Uani 1 2 d S . .
Ag6 Ag 0.0000 0.27155(13) 0.11134(5) 0.0291(5) Uani 1 2 d S . .
Ag7 Ag 0.0000 0.27788(15) 0.44088(6) 0.0420(6) Uani 1 2 d S . .
Ag8 Ag 0.0000 0.45378(12) 0.27492(5) 0.0347(5) Uani 1 2 d S . .
Ag9 Ag 0.0000 0.17976(18) 0.37946(7) 0.0334(10) Uani 0.653(7) 2 d SP . .
Ag10 Ag 0.0000 0.7783(6) 0.3446(2) 0.035(3) Uani 0.202(7) 2 d SP . .
Te1 Te 0.0000 0.02493(9) 0.39831(3) 0.0211(3) Uani 1 2 d S . .
Te2 Te 0.0000 0.03964(8) 0.06257(3) 0.0147(3) Uani 1 2 d S . .
Te3 Te 0.0000 0.06988(8) 0.80968(4) 0.0191(3) Uani 1 2 d S . .
Te4 Te 0.0000 0.14168(8) 0.15234(3) 0.0146(3) Uani 1 2 d S . .
Te5 Te 0.0000 0.15561(8) 0.48454(3) 0.0181(3) Uani 1 2 d S . .
Te6 Te 0.0000 0.21566(9) 0.31649(3) 0.0174(3) Uani 1 2 d S . .
Te7 Te 0.0000 0.75237(9) 0.40384(4) 0.0249(4) Uani 1 2 d S . .
Te8 Te 0.0000 0.33651(8) 0.22906(3) 0.0161(3) Uani 1 2 d S . .
Te9 Te 0.0000 0.41756(9) 0.47769(4) 0.0221(3) Uani 1 2 d S . .
Te10 Te 0.0000 0.42624(8) 0.14076(4) 0.0174(3) Uani 1 2 d S . .
Te11 Te 0.0000 0.59736(9) 0.23844(4) 0.0224(4) Uani 1 2 d S . .
Te12 Te 0.0000 0.24366(8) 0.57421(4) 0.0175(3) Uani 1 2 d S . .


_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 Te4 3.4024(18) 2 ?
Tl1 Ag5 3.432(2) 2 ?
Tl1 Tl3 3.4859(14) . ?
Tl2 Te2 3.4014(19) . ?
Tl2 Tl5 3.4688(14) . ?
Tl2 Ag1 3.477(2) . ?
Tl3 Te4 3.4342(12) 6 ?
Tl3 Te4 3.4342(12) 6_455 ?
Tl3 Ag6 3.4746(18) 6_455 ?
Tl3 Ag6 3.4746(18) 6 ?
Tl4 Ag10 3.021(7) 5_445 ?
Tl4 Ag10 3.021(7) 5_545 ?
Tl4 Ag9 3.412(3) . ?
Tl4 Tl6 3.5214(17) . ?
Tl5 Te2 3.4320(13) 5 ?
Tl5 Te2 3.4320(13) 5_455 ?
Tl5 Ag3 3.486(2) 6_554 ?
Tl5 Ag3 3.486(2) 6_454 ?
Tl5 Ag1 3.5518(19) 5_455 ?
Tl5 Ag1 3.5518(19) 5 ?
Tl6 Ag9 3.387(3) 5 ?
Tl6 Ag9 3.387(3) 5_455 ?
Tl6 Ag10 3.420(11) . ?
Tl6 Te6 3.4557(14) 5 ?
Tl6 Te6 3.4557(14) 5_455 ?
Tl6 Ag2 3.553(2) 5_455 ?
Tl6 Ag2 3.553(2) 5 ?
Tl6 Ag8 3.562(3) . ?
Nd1 Te8 3.1714(13) 6_455 ?
Nd1 Te8 3.1714(13) 6 ?
Nd1 Te3 3.1912(19) . ?
Nd1 Te6 3.2017(14) 6 ?
Nd1 Te6 3.2017(14) 6_455 ?
Nd1 Te11 3.2700(18) 2_565 ?
Nd1 Ag10 3.285(11) 2_565 ?
Nd1 Ag5 3.7400(19) 6_455 ?
Nd1 Ag5 3.740(2) 6 ?
Nd2 Te1 3.1917(15) 5_455 ?
Nd2 Te1 3.1917(15) 5 ?
Nd2 Te5 3.2014(15) 5 ?
Nd2 Te5 3.2014(15) 5_455 ?
Nd2 Te9 3.260(2) . ?
Nd2 Te7 3.281(2) . ?
Nd3 Te10 3.153(2) . ?
Nd3 Te12 3.158(2) 2_564 ?
Nd3 Te4 3.1702(14) 5 ?
Nd3 Te4 3.1702(14) 5_455 ?
Nd3 Te2 3.1705(14) 5_455 ?
Nd3 Te2 3.1705(14) 5 ?
Ag1 Te5 2.754(3) 2_554 ?
Ag1 Te9 2.8454(17) 6_554 ?
Ag1 Te9 2.8454(17) 6_454 ?
Ag1 Te2 2.867(3) . ?
Ag1 Ag4 3.243(3) 1_554 ?
Ag1 Tl5 3.5518(19) 5_545 ?
Ag1 Tl5 3.5518(19) 5_445 ?
Ag2 Te6 2.816(3) . ?
Ag2 Te3 2.878(3) 2_554 ?
Ag2 Te11 2.952(2) 5_445 ?
Ag2 Te11 2.952(2) 5_545 ?
Ag2 Ag8 3.1466(19) 5_445 ?
Ag2 Ag8 3.1466(19) 5_545 ?
Ag2 Ag5 3.284(3) . ?
Ag2 Tl6 3.553(2) 5_545 ?
Ag2 Tl6 3.553(2) 5_445 ?
Ag3 Te10 2.8494(17) 6 ?
Ag3 Te10 2.8494(17) 6_455 ?
Ag3 Te2 2.856(3) 2 ?
Ag3 Te12 2.903(3) . ?
Ag3 Ag6 3.2926(18) 6 ?
Ag3 Ag6 3.2926(18) 6_455 ?
Ag3 Tl5 3.486(2) 6_455 ?
Ag3 Tl5 3.486(2) 6 ?
Ag4 Te1 2.800(3) 2 ?
Ag4 Te7 2.881(3) 2_565 ?
Ag4 Te9 2.9196(19) 6 ?
Ag4 Te9 2.9196(19) 6_455 ?
Ag4 Ag7 3.054(2) 6 ?
Ag4 Ag7 3.0538(19) 6_455 ?
Ag4 Ag1 3.243(3) 1_556 ?
Ag5 Te8 2.760(2) . ?
Ag5 Te11 2.8511(16) 5_445 ?
Ag5 Te11 2.8511(16) 5_545 ?
Ag5 Te4 2.886(3) . ?
Ag5 Tl1 3.432(2) 2_554 ?
Ag5 Nd1 3.7400(19) 6_554 ?
Ag5 Nd1 3.7400(19) 6_454 ?
Ag6 Te12 2.8470(16) 6_454 ?
Ag6 Te12 2.8470(16) 6_554 ?
Ag6 Te4 2.856(3) . ?
Ag6 Te10 2.921(3) . ?
Ag6 Ag3 3.2926(18) 6_554 ?
Ag6 Ag3 3.2926(18) 6_454 ?
Ag6 Tl3 3.4746(18) 6_554 ?
Ag6 Tl3 3.4746(18) 6_454 ?
Ag7 Te5 2.839(3) . ?
Ag7 Te7 2.8654(18) 5_445 ?
Ag7 Te7 2.8654(18) 5_545 ?
Ag7 Te9 2.873(3) . ?
Ag7 Ag4 3.054(2) 6_554 ?
Ag7 Ag4 3.0538(19) 6_454 ?
Ag7 Ag9 3.206(4) . ?
Ag8 Te3 2.8031(17) 6_554 ?
Ag8 Te3 2.8031(17) 6_454 ?
Ag8 Te8 2.849(3) . ?
Ag8 Te11 2.919(3) . ?
Ag8 Ag2 3.1466(19) 5 ?
Ag8 Ag2 3.1466(19) 5_455 ?
Ag9 Te1 2.744(3) . ?
Ag9 Te7 2.823(2) 5_545 ?
Ag9 Te7 2.823(2) 5_445 ?
Ag9 Te6 2.880(4) . ?
Ag9 Ag10 3.236(8) 5_545 ?
Ag9 Ag10 3.236(8) 5_445 ?
Ag9 Tl6 3.387(3) 5_445 ?
Ag9 Tl6 3.387(3) 5_545 ?
Ag10 Te7 2.685(11) . ?
Ag10 Te6 2.824(6) 5_455 ?
Ag10 Te6 2.824(6) 5 ?
Ag10 Te3 2.998(11) 2_564 ?
Ag10 Tl4 3.021(7) 5 ?
Ag10 Tl4 3.021(7) 5_455 ?
Ag10 Ag9 3.236(8) 5_455 ?
Ag10 Ag9 3.236(8) 5 ?
Ag10 Nd1 3.285(11) 2_564 ?
Te1 Ag4 2.800(3) 2_554 ?
Te1 Nd2 3.1917(15) 5_545 ?
Te1 Nd2 3.1917(15) 5_445 ?
Te2 Ag3 2.856(3) 2_554 ?
Te2 Nd3 3.1705(14) 5_545 ?
Te2 Nd3 3.1705(14) 5_445 ?
Te2 Tl5 3.4320(13) 5_445 ?
Te2 Tl5 3.4320(13) 5_545 ?
Te3 Ag8 2.8031(17) 6_455 ?
Te3 Ag8 2.8031(17) 6 ?
Te3 Ag2 2.878(3) 2 ?
Te3 Ag10 2.998(11) 2_565 ?
Te4 Nd3 3.1702(14) 5_445 ?
Te4 Nd3 3.1702(14) 5_545 ?
Te4 Tl1 3.4024(18) 2_554 ?
Te4 Tl3 3.4342(12) 6_554 ?
Te4 Tl3 3.4342(12) 6_454 ?
Te5 Ag1 2.754(3) 2 ?
Te5 Nd2 3.2014(15) 5_445 ?
Te5 Nd2 3.2014(15) 5_545 ?
Te6 Ag10 2.824(6) 5_545 ?
Te6 Ag10 2.824(6) 5_445 ?
Te6 Nd1 3.2017(14) 6_454 ?
Te6 Nd1 3.2017(14) 6_554 ?
Te6 Tl6 3.4557(14) 5_445 ?
Te6 Tl6 3.4557(14) 5_545 ?
Te7 Ag9 2.823(2) 5_455 ?
Te7 Ag9 2.823(2) 5 ?
Te7 Ag7 2.8654(19) 5 ?
Te7 Ag7 2.8654(18) 5_455 ?
Te7 Ag4 2.881(3) 2_564 ?
Te8 Nd1 3.1714(13) 6_554 ?
Te8 Nd1 3.1714(13) 6_454 ?
Te9 Ag1 2.8454(17) 6 ?
Te9 Ag1 2.8454(17) 6_455 ?
Te9 Ag4 2.9196(19) 6_454 ?
Te9 Ag4 2.9196(19) 6_554 ?
Te10 Ag3 2.8494(17) 6_454 ?
Te10 Ag3 2.8494(17) 6_554 ?
Te11 Ag5 2.8511(16) 5 ?
Te11 Ag5 2.8511(16) 5_455 ?
Te11 Ag2 2.952(2) 5 ?
Te11 Ag2 2.952(2) 5_455 ?
Te11 Nd1 3.2700(18) 2_564 ?
Te12 Ag6 2.8470(16) 6 ?
Te12 Ag6 2.8470(16) 6_455 ?
Te12 Nd3 3.158(2) 2_565 ?

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
Te4 Tl1 Ag5 49.95(5) 2 2 ?
Te4 Tl1 Tl3 122.65(5) 2 . ?
Ag5 Tl1 Tl3 172.60(6) 2 . ?
Te2 Tl2 Tl5 123.54(5) . . ?
Te2 Tl2 Ag1 49.26(5) . . ?
Tl5 Tl2 Ag1 172.80(6) . . ?
Te4 Tl3 Te4 84.02(4) 6 6_455 ?
Te4 Tl3 Ag6 103.13(5) 6 6_455 ?
Te4 Tl3 Ag6 48.83(4) 6_455 6_455 ?
Te4 Tl3 Ag6 48.83(4) 6 6 ?
Te4 Tl3 Ag6 103.13(5) 6_455 6 ?
Ag6 Tl3 Ag6 82.83(5) 6_455 6 ?
Te4 Tl3 Tl1 137.857(19) 6 . ?
Te4 Tl3 Tl1 137.857(19) 6_455 . ?
Ag6 Tl3 Tl1 109.53(4) 6_455 . ?
Ag6 Tl3 Tl1 109.53(4) 6 . ?
Ag10 Tl4 Ag10 99.1(3) 5_445 5_545 ?
Ag10 Tl4 Ag9 60.04(19) 5_445 . ?
Ag10 Tl4 Ag9 60.04(19) 5_545 . ?
Ag10 Tl4 Tl6 114.9(2) 5_445 . ?
Ag10 Tl4 Tl6 114.9(2) 5_545 . ?
Ag9 Tl4 Tl6 170.21(8) . . ?
Te2 Tl5 Te2 84.09(4) 5 5_455 ?
Te2 Tl5 Tl2 137.879(19) 5 . ?
Te2 Tl5 Tl2 137.879(19) 5_455 . ?
Te2 Tl5 Ag3 48.75(5) 5 6_554 ?
Te2 Tl5 Ag3 102.92(5) 5_455 6_554 ?
Tl2 Tl5 Ag3 109.11(5) . 6_554 ?
Te2 Tl5 Ag3 102.92(5) 5 6_454 ?
Te2 Tl5 Ag3 48.75(5) 5_455 6_454 ?
Tl2 Tl5 Ag3 109.11(5) . 6_454 ?
Ag3 Tl5 Ag3 82.48(6) 6_554 6_454 ?
Te2 Tl5 Ag1 101.73(4) 5 5_455 ?
Te2 Tl5 Ag1 48.44(4) 5_455 5_455 ?
Tl2 Tl5 Ag1 105.95(4) . 5_455 ?
Ag3 Tl5 Ag1 144.89(6) 6_554 5_455 ?
Ag3 Tl5 Ag1 87.99(4) 6_454 5_455 ?
Te2 Tl5 Ag1 48.44(4) 5 5 ?
Te2 Tl5 Ag1 101.73(4) 5_455 5 ?
Tl2 Tl5 Ag1 105.95(4) . 5 ?
Ag3 Tl5 Ag1 87.99(4) 6_554 5 ?
Ag3 Tl5 Ag1 144.89(6) 6_454 5 ?
Ag1 Tl5 Ag1 80.65(5) 5_455 5 ?
Ag9 Tl6 Ag9 85.46(8) 5 5_455 ?
Ag9 Tl6 Ag10 56.77(12) 5 . ?
Ag9 Tl6 Ag10 56.77(12) 5_455 . ?
Ag9 Tl6 Te6 49.76(6) 5 5 ?
Ag9 Tl6 Te6 104.87(6) 5_455 5 ?
Ag10 Tl6 Te6 48.50(9) . 5 ?
Ag9 Tl6 Te6 104.87(6) 5 5_455 ?
Ag9 Tl6 Te6 49.76(6) 5_455 5_455 ?
Ag10 Tl6 Te6 48.50(9) . 5_455 ?
Te6 Tl6 Te6 83.38(4) 5 5_455 ?
Ag9 Tl6 Tl4 108.18(6) 5 . ?
Ag9 Tl6 Tl4 108.18(6) 5_455 . ?
Ag10 Tl6 Tl4 156.90(19) . . ?
Te6 Tl6 Tl4 138.12(2) 5 . ?
Te6 Tl6 Tl4 138.12(2) 5_455 . ?
Ag9 Tl6 Ag2 145.54(7) 5 5_455 ?
Ag9 Tl6 Ag2 86.94(5) 5_455 5_455 ?
Ag10 Tl6 Ag2 91.33(14) . 5_455 ?
Te6 Tl6 Ag2 100.56(5) 5 5_455 ?
Te6 Tl6 Ag2 47.36(4) 5_455 5_455 ?
Tl4 Tl6 Ag2 106.13(5) . 5_455 ?
Ag9 Tl6 Ag2 86.94(5) 5 5 ?
Ag9 Tl6 Ag2 145.54(7) 5_455 5 ?
Ag10 Tl6 Ag2 91.33(14) . 5 ?
Te6 Tl6 Ag2 47.36(4) 5 5 ?
Te6 Tl6 Ag2 100.56(5) 5_455 5 ?
Tl4 Tl6 Ag2 106.13(5) . 5 ?
Ag2 Tl6 Ag2 80.62(6) 5_455 5 ?
Ag9 Tl6 Ag8 136.43(4) 5 . ?
Ag9 Tl6 Ag8 136.43(4) 5_455 . ?
Ag10 Tl6 Ag8 128.76(19) . . ?
Te6 Tl6 Ag8 98.42(5) 5 . ?
Te6 Tl6 Ag8 98.42(5) 5_455 . ?
Tl4 Tl6 Ag8 74.34(5) . . ?
Ag2 Tl6 Ag8 52.50(4) 5_455 . ?
Ag2 Tl6 Ag8 52.50(4) 5 . ?
Te8 Nd1 Te8 92.89(5) 6_455 6 ?
Te8 Nd1 Te3 91.50(4) 6_455 . ?
Te8 Nd1 Te3 91.50(4) 6 . ?
Te8 Nd1 Te6 175.92(6) 6_455 6 ?
Te8 Nd1 Te6 87.53(3) 6 6 ?
Te3 Nd1 Te6 84.43(4) . 6 ?
Te8 Nd1 Te6 87.53(3) 6_455 6_455 ?
Te8 Nd1 Te6 175.92(6) 6 6_455 ?
Te3 Nd1 Te6 84.43(4) . 6_455 ?
Te6 Nd1 Te6 91.76(5) 6 6_455 ?
Te8 Nd1 Te11 92.68(4) 6_455 2_565 ?
Te8 Nd1 Te11 92.68(4) 6 2_565 ?
Te3 Nd1 Te11 173.94(6) . 2_565 ?
Te6 Nd1 Te11 91.36(4) 6 2_565 ?
Te6 Nd1 Te11 91.36(4) 6_455 2_565 ?
Te8 Nd1 Ag10 125.45(9) 6_455 2_565 ?
Te8 Nd1 Ag10 125.45(9) 6 2_565 ?
Te3 Nd1 Ag10 55.14(19) . 2_565 ?
Te6 Nd1 Ag10 51.60(8) 6 2_565 ?
Te6 Nd1 Ag10 51.60(8) 6_455 2_565 ?
Te11 Nd1 Ag10 118.80(19) 2_565 2_565 ?
Te8 Nd1 Ag5 46.17(4) 6_455 6_455 ?
Te8 Nd1 Ag5 101.43(5) 6 6_455 ?
Te3 Nd1 Ag5 135.70(3) . 6_455 ?
Te6 Nd1 Ag5 137.67(5) 6 6_455 ?
Te6 Nd1 Ag5 81.78(4) 6_455 6_455 ?
Te11 Nd1 Ag5 47.41(3) 2_565 6_455 ?
Ag10 Nd1 Ag5 132.95(11) 2_565 6_455 ?
Te8 Nd1 Ag5 101.43(5) 6_455 6 ?
Te8 Nd1 Ag5 46.17(4) 6 6 ?
Te3 Nd1 Ag5 135.70(3) . 6 ?
Te6 Nd1 Ag5 81.78(4) 6 6 ?
Te6 Nd1 Ag5 137.67(5) 6_455 6 ?
Te11 Nd1 Ag5 47.41(3) 2_565 6 ?
Ag10 Nd1 Ag5 132.95(11) 2_565 6 ?
Ag5 Nd1 Ag5 75.84(5) 6_455 6 ?
Te1 Nd2 Te1 92.13(6) 5_455 5 ?
Te1 Nd2 Te5 177.37(7) 5_455 5 ?
Te1 Nd2 Te5 87.99(3) 5 5 ?
Te1 Nd2 Te5 87.99(3) 5_455 5_455 ?
Te1 Nd2 Te5 177.37(7) 5 5_455 ?
Te5 Nd2 Te5 91.77(6) 5 5_455 ?
Te1 Nd2 Te9 90.94(5) 5_455 . ?
Te1 Nd2 Te9 90.94(5) 5 . ?
Te5 Nd2 Te9 91.68(5) 5 . ?
Te5 Nd2 Te9 91.68(5) 5_455 . ?
Te1 Nd2 Te7 87.53(5) 5_455 . ?
Te1 Nd2 Te7 87.53(5) 5 . ?
Te5 Nd2 Te7 89.86(5) 5 . ?
Te5 Nd2 Te7 89.86(5) 5_455 . ?
Te9 Nd2 Te7 177.79(7) . . ?
Te10 Nd3 Te12 179.81(7) . 2_564 ?
Te10 Nd3 Te4 86.43(4) . 5 ?
Te12 Nd3 Te4 93.44(4) 2_564 5 ?
Te10 Nd3 Te4 86.43(4) . 5_455 ?
Te12 Nd3 Te4 93.44(4) 2_564 5_455 ?
Te4 Nd3 Te4 92.94(5) 5 5_455 ?
Te10 Nd3 Te2 93.34(4) . 5_455 ?
Te12 Nd3 Te2 86.79(5) 2_564 5_455 ?
Te4 Nd3 Te2 179.77(7) 5 5_455 ?
Te4 Nd3 Te2 87.07(2) 5_455 5_455 ?
Te10 Nd3 Te2 93.34(4) . 5 ?
Te12 Nd3 Te2 86.79(5) 2_564 5 ?
Te4 Nd3 Te2 87.07(2) 5 5 ?
Te4 Nd3 Te2 179.77(7) 5_455 5 ?
Te2 Nd3 Te2 92.93(5) 5_455 5 ?
Te5 Ag1 Te9 111.77(6) 2_554 6_554 ?
Te5 Ag1 Te9 111.77(6) 2_554 6_454 ?
Te9 Ag1 Te9 107.75(9) 6_554 6_454 ?
Te5 Ag1 Te2 117.17(9) 2_554 . ?
Te9 Ag1 Te2 103.79(6) 6_554 . ?
Te9 Ag1 Te2 103.79(6) 6_454 . ?
Te5 Ag1 Ag4 107.01(9) 2_554 1_554 ?
Te9 Ag1 Ag4 56.86(5) 6_554 1_554 ?
Te9 Ag1 Ag4 56.86(5) 6_454 1_554 ?
Te2 Ag1 Ag4 135.82(9) . 1_554 ?
Te5 Ag1 Tl2 178.83(9) 2_554 . ?
Te9 Ag1 Tl2 67.66(5) 6_554 . ?
Te9 Ag1 Tl2 67.66(5) 6_454 . ?
Te2 Ag1 Tl2 64.01(5) . . ?
Ag4 Ag1 Tl2 71.82(7) 1_554 . ?
Te5 Ag1 Tl5 69.64(5) 2_554 5_545 ?
Te9 Ag1 Tl5 85.25(3) 6_554 5_545 ?
Te9 Ag1 Tl5 164.28(7) 6_454 5_545 ?
Te2 Ag1 Tl5 63.60(5) . 5_545 ?
Ag4 Ag1 Tl5 138.63(3) 1_554 5_545 ?
Tl2 Ag1 Tl5 111.21(5) . 5_545 ?
Te5 Ag1 Tl5 69.64(5) 2_554 5_445 ?
Te9 Ag1 Tl5 164.28(7) 6_554 5_445 ?
Te9 Ag1 Tl5 85.25(3) 6_454 5_445 ?
Te2 Ag1 Tl5 63.60(5) . 5_445 ?
Ag4 Ag1 Tl5 138.63(3) 1_554 5_445 ?
Tl2 Ag1 Tl5 111.21(5) . 5_445 ?
Tl5 Ag1 Tl5 80.65(5) 5_545 5_445 ?
Te6 Ag2 Te3 115.83(10) . 2_554 ?
Te6 Ag2 Te11 106.76(6) . 5_445 ?
Te3 Ag2 Te11 112.09(6) 2_554 5_445 ?
Te6 Ag2 Te11 106.76(6) . 5_545 ?
Te3 Ag2 Te11 112.09(6) 2_554 5_545 ?
Te11 Ag2 Te11 102.26(10) 5_445 5_545 ?
Te6 Ag2 Ag8 125.94(7) . 5_445 ?
Te3 Ag2 Ag8 55.24(5) 2_554 5_445 ?
Te11 Ag2 Ag8 57.09(5) 5_445 5_445 ?
Te11 Ag2 Ag8 126.45(10) 5_545 5_445 ?
Te6 Ag2 Ag8 125.94(7) . 5_545 ?
Te3 Ag2 Ag8 55.24(5) 2_554 5_545 ?
Te11 Ag2 Ag8 126.45(10) 5_445 5_545 ?
Te11 Ag2 Ag8 57.09(5) 5_545 5_545 ?
Ag8 Ag2 Ag8 93.85(8) 5_445 5_545 ?
Te6 Ag2 Ag5 96.51(8) . . ?
Te3 Ag2 Ag5 147.66(9) 2_554 . ?
Te11 Ag2 Ag5 54.09(5) 5_445 . ?
Te11 Ag2 Ag5 54.09(5) 5_545 . ?
Ag8 Ag2 Ag5 106.29(8) 5_445 . ?
Ag8 Ag2 Ag5 106.29(8) 5_545 . ?
Te6 Ag2 Tl6 64.51(5) . 5_545 ?
Te3 Ag2 Tl6 67.72(5) 2_554 5_545 ?
Te11 Ag2 Tl6 168.14(8) 5_445 5_545 ?
Te11 Ag2 Tl6 88.35(3) 5_545 5_545 ?
Ag8 Ag2 Tl6 120.35(9) 5_445 5_545 ?
Ag8 Ag2 Tl6 63.91(6) 5_545 5_545 ?
Ag5 Ag2 Tl6 132.39(4) . 5_545 ?
Te6 Ag2 Tl6 64.51(5) . 5_445 ?
Te3 Ag2 Tl6 67.72(5) 2_554 5_445 ?
Te11 Ag2 Tl6 88.35(3) 5_445 5_445 ?
Te11 Ag2 Tl6 168.14(8) 5_545 5_445 ?
Ag8 Ag2 Tl6 63.91(6) 5_445 5_445 ?
Ag8 Ag2 Tl6 120.35(9) 5_545 5_445 ?
Ag5 Ag2 Tl6 132.39(4) . 5_445 ?
Tl6 Ag2 Tl6 80.62(6) 5_545 5_445 ?
Te10 Ag3 Te10 107.54(9) 6 6_455 ?
Te10 Ag3 Te2 107.48(7) 6 2 ?
Te10 Ag3 Te2 107.48(7) 6_455 2 ?
Te10 Ag3 Te12 110.51(6) 6 . ?
Te10 Ag3 Te12 110.51(6) 6_455 . ?
Te2 Ag3 Te12 113.10(9) 2 . ?
Te10 Ag3 Ag6 56.24(5) 6 6 ?
Te10 Ag3 Ag6 124.78(8) 6_455 6 ?
Te2 Ag3 Ag6 127.61(5) 2 6 ?
Te12 Ag3 Ag6 54.27(4) . 6 ?
Te10 Ag3 Ag6 124.78(8) 6 6_455 ?
Te10 Ag3 Ag6 56.24(5) 6_455 6_455 ?
Te2 Ag3 Ag6 127.61(5) 2 6_455 ?
Te12 Ag3 Ag6 54.27(4) . 6_455 ?
Ag6 Ag3 Ag6 88.54(6) 6 6_455 ?
Te10 Ag3 Tl5 167.16(7) 6 6_455 ?
Te10 Ag3 Tl5 84.92(3) 6_455 6_455 ?
Te2 Ag3 Tl5 64.63(5) 2 6_455 ?
Te12 Ag3 Tl5 66.41(5) . 6_455 ?
Ag6 Ag3 Tl5 119.36(7) 6 6_455 ?
Ag6 Ag3 Tl5 64.52(4) 6_455 6_455 ?
Te10 Ag3 Tl5 84.92(3) 6 6 ?
Te10 Ag3 Tl5 167.16(7) 6_455 6 ?
Te2 Ag3 Tl5 64.63(5) 2 6 ?
Te12 Ag3 Tl5 66.41(5) . 6 ?
Ag6 Ag3 Tl5 64.52(4) 6 6 ?
Ag6 Ag3 Tl5 119.36(7) 6_455 6 ?
Tl5 Ag3 Tl5 82.48(6) 6_455 6 ?
Te1 Ag4 Te7 108.24(10) 2 2_565 ?
Te1 Ag4 Te9 107.05(7) 2 6 ?
Te7 Ag4 Te9 115.05(6) 2_565 6 ?
Te1 Ag4 Te9 107.05(7) 2 6_455 ?
Te7 Ag4 Te9 115.05(6) 2_565 6_455 ?
Te9 Ag4 Te9 103.85(10) 6 6_455 ?
Te1 Ag4 Ag7 122.14(6) 2 6 ?
Te7 Ag4 Ag7 57.66(5) 2_565 6 ?
Te9 Ag4 Ag7 57.45(6) 6 6 ?
Te9 Ag4 Ag7 130.31(10) 6_455 6 ?
Te1 Ag4 Ag7 122.14(6) 2 6_455 ?
Te7 Ag4 Ag7 57.66(5) 2_565 6_455 ?
Te9 Ag4 Ag7 130.31(10) 6 6_455 ?
Te9 Ag4 Ag7 57.45(6) 6_455 6_455 ?
Ag7 Ag4 Ag7 97.64(8) 6 6_455 ?
Te1 Ag4 Ag1 98.00(8) 2 1_556 ?
Te7 Ag4 Ag1 153.76(11) 2_565 1_556 ?
Te9 Ag4 Ag1 54.69(5) 6 1_556 ?
Te9 Ag4 Ag1 54.69(5) 6_455 1_556 ?
Ag7 Ag4 Ag1 108.07(7) 6 1_556 ?
Ag7 Ag4 Ag1 108.07(7) 6_455 1_556 ?
Te8 Ag5 Te11 112.31(6) . 5_445 ?
Te8 Ag5 Te11 112.31(6) . 5_545 ?
Te11 Ag5 Te11 107.44(9) 5_445 5_545 ?
Te8 Ag5 Te4 114.53(8) . . ?
Te11 Ag5 Te4 104.80(6) 5_445 . ?
Te11 Ag5 Te4 104.80(6) 5_545 . ?
Te8 Ag5 Ag2 106.90(8) . . ?
Te11 Ag5 Ag2 57.00(5) 5_445 . ?
Te11 Ag5 Ag2 57.00(5) 5_545 . ?
Te4 Ag5 Ag2 138.57(9) . . ?
Te8 Ag5 Tl1 179.02(9) . 2_554 ?
Te11 Ag5 Tl1 68.18(5) 5_445 2_554 ?
Te11 Ag5 Tl1 68.18(5) 5_545 2_554 ?
Te4 Ag5 Tl1 64.49(5) . 2_554 ?
Ag2 Ag5 Tl1 74.08(6) . 2_554 ?
Te8 Ag5 Nd1 55.99(4) . 6_554 ?
Te11 Ag5 Nd1 117.08(8) 5_445 6_554 ?
Te11 Ag5 Nd1 57.61(4) 5_545 6_554 ?
Te4 Ag5 Nd1 137.59(4) . 6_554 ?
Ag2 Ag5 Nd1 68.30(5) . 6_554 ?
Tl1 Ag5 Nd1 124.67(5) 2_554 6_554 ?
Te8 Ag5 Nd1 55.99(4) . 6_454 ?
Te11 Ag5 Nd1 57.61(4) 5_445 6_454 ?
Te11 Ag5 Nd1 117.08(8) 5_545 6_454 ?
Te4 Ag5 Nd1 137.59(4) . 6_454 ?
Ag2 Ag5 Nd1 68.30(5) . 6_454 ?
Tl1 Ag5 Nd1 124.67(5) 2_554 6_454 ?
Nd1 Ag5 Nd1 75.84(5) 6_554 6_454 ?
Te12 Ag6 Te12 107.67(9) 6_454 6_554 ?
Te12 Ag6 Te4 107.77(6) 6_454 . ?
Te12 Ag6 Te4 107.77(6) 6_554 . ?
Te12 Ag6 Te10 110.06(6) 6_454 . ?
Te12 Ag6 Te10 110.06(6) 6_554 . ?
Te4 Ag6 Te10 113.31(8) . . ?
Te12 Ag6 Ag3 124.48(7) 6_454 6_554 ?
Te12 Ag6 Ag3 55.88(5) 6_554 6_554 ?
Te4 Ag6 Ag3 127.63(5) . 6_554 ?
Te10 Ag6 Ag3 54.19(4) . 6_554 ?
Te12 Ag6 Ag3 55.88(5) 6_454 6_454 ?
Te12 Ag6 Ag3 124.48(7) 6_554 6_454 ?
Te4 Ag6 Ag3 127.63(5) . 6_454 ?
Te10 Ag6 Ag3 54.19(4) . 6_454 ?
Ag3 Ag6 Ag3 88.54(6) 6_554 6_454 ?
Te12 Ag6 Tl3 167.38(6) 6_454 6_554 ?
Te12 Ag6 Tl3 84.71(3) 6_554 6_554 ?
Te4 Ag6 Tl3 64.85(4) . 6_554 ?
Te10 Ag6 Tl3 66.47(5) . 6_554 ?
Ag3 Ag6 Tl3 64.32(5) 6_554 6_554 ?
Ag3 Ag6 Tl3 119.35(7) 6_454 6_554 ?
Te12 Ag6 Tl3 84.71(3) 6_454 6_454 ?
Te12 Ag6 Tl3 167.38(6) 6_554 6_454 ?
Te4 Ag6 Tl3 64.85(4) . 6_454 ?
Te10 Ag6 Tl3 66.47(5) . 6_454 ?
Ag3 Ag6 Tl3 119.35(7) 6_554 6_454 ?
Ag3 Ag6 Tl3 64.32(5) 6_454 6_454 ?
Tl3 Ag6 Tl3 82.83(5) 6_554 6_454 ?
Te5 Ag7 Te7 106.76(7) . 5_445 ?
Te5 Ag7 Te7 106.76(7) . 5_545 ?
Te7 Ag7 Te7 106.66(10) 5_445 5_545 ?
Te5 Ag7 Te9 101.62(9) . . ?
Te7 Ag7 Te9 117.01(7) 5_445 . ?
Te7 Ag7 Te9 117.01(7) 5_545 . ?
Te5 Ag7 Ag4 120.29(7) . 6_554 ?
Te7 Ag7 Ag4 132.80(10) 5_445 6_554 ?
Te7 Ag7 Ag4 58.14(6) 5_545 6_554 ?
Te9 Ag7 Ag4 58.93(5) . 6_554 ?
Te5 Ag7 Ag4 120.29(7) . 6_454 ?
Te7 Ag7 Ag4 58.14(6) 5_445 6_454 ?
Te7 Ag7 Ag4 132.80(10) 5_545 6_454 ?
Te9 Ag7 Ag4 58.93(5) . 6_454 ?
Ag4 Ag7 Ag4 97.64(8) 6_554 6_454 ?
Te5 Ag7 Ag9 102.37(10) . . ?
Te7 Ag7 Ag9 55.07(5) 5_445 . ?
Te7 Ag7 Ag9 55.07(5) 5_545 . ?
Te9 Ag7 Ag9 156.01(11) . . ?
Ag4 Ag7 Ag9 107.77(7) 6_554 . ?
Ag4 Ag7 Ag9 107.77(7) 6_454 . ?
Te3 Ag8 Te3 110.16(10) 6_554 6_454 ?
Te3 Ag8 Te8 107.48(6) 6_554 . ?
Te3 Ag8 Te8 107.48(6) 6_454 . ?
Te3 Ag8 Te11 115.33(5) 6_554 . ?
Te3 Ag8 Te11 115.33(5) 6_454 . ?
Te8 Ag8 Te11 99.98(8) . . ?
Te3 Ag8 Ag2 57.50(5) 6_554 5 ?
Te3 Ag8 Ag2 131.34(10) 6_454 5 ?
Te8 Ag8 Ag2 121.18(7) . 5 ?
Te11 Ag8 Ag2 58.10(6) . 5 ?
Te3 Ag8 Ag2 131.34(10) 6_554 5_455 ?
Te3 Ag8 Ag2 57.50(5) 6_454 5_455 ?
Te8 Ag8 Ag2 121.18(7) . 5_455 ?
Te11 Ag8 Ag2 58.10(6) . 5_455 ?
Ag2 Ag8 Ag2 93.85(8) 5 5_455 ?
Te3 Ag8 Tl6 68.27(6) 6_554 . ?
Te3 Ag8 Tl6 68.27(6) 6_454 . ?
Te8 Ag8 Tl6 171.34(9) . . ?
Te11 Ag8 Tl6 88.68(6) . . ?
Ag2 Ag8 Tl6 63.60(6) 5 . ?
Ag2 Ag8 Tl6 63.60(6) 5_455 . ?
Te1 Ag9 Te7 107.10(8) . 5_545 ?
Te1 Ag9 Te7 107.10(8) . 5_445 ?
Te7 Ag9 Te7 109.00(12) 5_545 5_445 ?
Te1 Ag9 Te6 120.03(12) . . ?
Te7 Ag9 Te6 106.64(8) 5_545 . ?
Te7 Ag9 Te6 106.64(8) 5_445 . ?
Te1 Ag9 Ag7 103.17(11) . . ?
Te7 Ag9 Ag7 56.32(6) 5_545 . ?
Te7 Ag9 Ag7 56.32(6) 5_445 . ?
Te6 Ag9 Ag7 136.80(12) . . ?
Te1 Ag9 Ag10 129.53(16) . 5_545 ?
Te7 Ag9 Ag10 52.07(17) 5_545 5_545 ?
Te7 Ag9 Ag10 122.80(19) 5_445 5_545 ?
Te6 Ag9 Ag10 54.62(17) . 5_545 ?
Ag7 Ag9 Ag10 98.51(19) . 5_545 ?
Te1 Ag9 Ag10 129.53(16) . 5_445 ?
Te7 Ag9 Ag10 122.80(19) 5_545 5_445 ?
Te7 Ag9 Ag10 52.07(17) 5_445 5_445 ?
Te6 Ag9 Ag10 54.62(17) . 5_445 ?
Ag7 Ag9 Ag10 98.51(19) . 5_445 ?
Ag10 Ag9 Ag10 90.5(3) 5_545 5_445 ?
Te1 Ag9 Tl6 70.61(6) . 5_445 ?
Te7 Ag9 Tl6 168.00(10) 5_545 5_445 ?
Te7 Ag9 Tl6 82.72(4) 5_445 5_445 ?
Te6 Ag9 Tl6 66.35(6) . 5_445 ?
Ag7 Ag9 Tl6 135.53(5) . 5_445 ?
Ag10 Ag9 Tl6 119.75(19) 5_545 5_445 ?
Ag10 Ag9 Tl6 62.12(17) 5_445 5_445 ?
Te1 Ag9 Tl6 70.61(6) . 5_545 ?
Te7 Ag9 Tl6 82.72(4) 5_545 5_545 ?
Te7 Ag9 Tl6 168.00(10) 5_445 5_545 ?
Te6 Ag9 Tl6 66.35(6) . 5_545 ?
Ag7 Ag9 Tl6 135.53(5) . 5_545 ?
Ag10 Ag9 Tl6 62.12(17) 5_545 5_545 ?
Ag10 Ag9 Tl6 119.75(19) 5_445 5_545 ?
Tl6 Ag9 Tl6 85.46(8) 5_445 5_545 ?
Te1 Ag9 Tl4 171.95(13) . . ?
Te7 Ag9 Tl4 68.82(7) 5_545 . ?
Te7 Ag9 Tl4 68.82(7) 5_445 . ?
Te6 Ag9 Tl4 68.02(7) . . ?
Ag7 Ag9 Tl4 68.78(8) . . ?
Ag10 Ag9 Tl4 53.98(16) 5_545 . ?
Ag10 Ag9 Tl4 53.98(16) 5_445 . ?
Tl6 Ag9 Tl4 114.87(7) 5_445 . ?
Tl6 Ag9 Tl4 114.87(7) 5_545 . ?
Te7 Ag10 Te6 112.2(3) . 5_455 ?
Te7 Ag10 Te6 112.2(3) . 5 ?
Te6 Ag10 Te6 109.0(3) 5_455 5 ?
Te7 Ag10 Te3 130.7(4) . 2_564 ?
Te6 Ag10 Te3 95.0(3) 5_455 2_564 ?
Te6 Ag10 Te3 95.0(3) 5 2_564 ?
Te7 Ag10 Tl4 76.9(2) . 5 ?
Te6 Ag10 Tl4 166.7(4) 5_455 5 ?
Te6 Ag10 Tl4 74.63(5) 5 5 ?
Te3 Ag10 Tl4 71.8(2) 2_564 5 ?
Te7 Ag10 Tl4 76.9(2) . 5_455 ?
Te6 Ag10 Tl4 74.63(5) 5_455 5_455 ?
Te6 Ag10 Tl4 166.7(4) 5 5_455 ?
Te3 Ag10 Tl4 71.8(2) 2_564 5_455 ?
Tl4 Ag10 Tl4 99.1(3) 5 5_455 ?
Te7 Ag10 Ag9 56.02(18) . 5_455 ?
Te6 Ag10 Ag9 56.25(12) 5_455 5_455 ?
Te6 Ag10 Ag9 126.9(4) 5 5_455 ?
Te3 Ag10 Ag9 133.55(16) 2_564 5_455 ?
Tl4 Ag10 Ag9 132.3(4) 5 5_455 ?
Tl4 Ag10 Ag9 65.98(11) 5_455 5_455 ?
Te7 Ag10 Ag9 56.02(18) . 5 ?
Te6 Ag10 Ag9 126.9(4) 5_455 5 ?
Te6 Ag10 Ag9 56.25(12) 5 5 ?
Te3 Ag10 Ag9 133.55(16) 2_564 5 ?
Tl4 Ag10 Ag9 65.98(11) 5 5 ?
Tl4 Ag10 Ag9 132.3(4) 5_455 5 ?
Ag9 Ag10 Ag9 90.5(3) 5_455 5 ?
Te7 Ag10 Nd1 168.4(4) . 2_564 ?
Te6 Ag10 Nd1 62.69(19) 5_455 2_564 ?
Te6 Ag10 Nd1 62.69(19) 5 2_564 ?
Te3 Ag10 Nd1 60.8(2) 2_564 2_564 ?
Tl4 Ag10 Nd1 110.1(3) 5 2_564 ?
Tl4 Ag10 Nd1 110.1(3) 5_455 2_564 ?
Ag9 Ag10 Nd1 117.5(2) 5_455 2_564 ?
Ag9 Ag10 Nd1 117.5(2) 5 2_564 ?
Te7 Ag10 Tl6 84.1(3) . . ?
Te6 Ag10 Tl6 66.4(2) 5_455 . ?
Te6 Ag10 Tl6 66.4(2) 5 . ?
Te3 Ag10 Tl6 145.2(4) 2_564 . ?
Tl4 Ag10 Tl6 125.6(2) 5 . ?
Tl4 Ag10 Tl6 125.6(2) 5_455 . ?
Ag9 Ag10 Tl6 61.11(18) 5_455 . ?
Ag9 Ag10 Tl6 61.11(18) 5 . ?
Nd1 Ag10 Tl6 84.3(2) 2_564 . ?
Ag9 Te1 Ag4 158.35(11) . 2_554 ?
Ag9 Te1 Nd2 83.11(6) . 5_545 ?
Ag4 Te1 Nd2 81.92(6) 2_554 5_545 ?
Ag9 Te1 Nd2 83.11(6) . 5_445 ?
Ag4 Te1 Nd2 81.92(6) 2_554 5_445 ?
Nd2 Te1 Nd2 92.13(6) 5_545 5_445 ?
Ag3 Te2 Ag1 117.35(8) 2_554 . ?
Ag3 Te2 Nd3 78.65(5) 2_554 5_545 ?
Ag1 Te2 Nd3 132.59(3) . 5_545 ?
Ag3 Te2 Nd3 78.65(5) 2_554 5_445 ?
Ag1 Te2 Nd3 132.59(3) . 5_445 ?
Nd3 Te2 Nd3 92.93(5) 5_545 5_445 ?
Ag3 Te2 Tl2 175.92(8) 2_554 . ?
Ag1 Te2 Tl2 66.73(6) . . ?
Nd3 Te2 Tl2 98.59(4) 5_545 . ?
Nd3 Te2 Tl2 98.59(4) 5_445 . ?
Ag3 Te2 Tl5 66.62(4) 2_554 5_445 ?
Ag1 Te2 Tl5 67.96(4) . 5_445 ?
Nd3 Te2 Tl5 145.25(6) 5_545 5_445 ?
Nd3 Te2 Tl5 81.41(3) 5_445 5_445 ?
Tl2 Te2 Tl5 116.14(4) . 5_445 ?
Ag3 Te2 Tl5 66.62(4) 2_554 5_545 ?
Ag1 Te2 Tl5 67.96(4) . 5_545 ?
Nd3 Te2 Tl5 81.41(3) 5_545 5_545 ?
Nd3 Te2 Tl5 145.25(6) 5_445 5_545 ?
Tl2 Te2 Tl5 116.14(4) . 5_545 ?
Tl5 Te2 Tl5 84.09(4) 5_445 5_545 ?
Ag8 Te3 Ag8 110.16(10) 6_455 6 ?
Ag8 Te3 Ag2 67.26(5) 6_455 2 ?
Ag8 Te3 Ag2 67.26(5) 6 2 ?
Ag8 Te3 Ag10 114.21(10) 6_455 2_565 ?
Ag8 Te3 Ag10 114.21(10) 6 2_565 ?
Ag2 Te3 Ag10 176.7(2) 2 2_565 ?
Ag8 Te3 Nd1 79.67(6) 6_455 . ?
Ag8 Te3 Nd1 79.67(6) 6 . ?
Ag2 Te3 Nd1 119.26(7) 2 . ?
Ag10 Te3 Nd1 64.0(2) 2_565 . ?
Ag6 Te4 Ag5 118.08(7) . . ?
Ag6 Te4 Nd3 78.45(5) . 5_445 ?
Ag5 Te4 Nd3 132.50(3) . 5_445 ?
Ag6 Te4 Nd3 78.45(5) . 5_545 ?
Ag5 Te4 Nd3 132.50(3) . 5_545 ?
Nd3 Te4 Nd3 92.94(5) 5_445 5_545 ?
Ag6 Te4 Tl1 176.36(7) . 2_554 ?
Ag5 Te4 Tl1 65.56(5) . 2_554 ?
Nd3 Te4 Tl1 99.09(4) 5_445 2_554 ?
Nd3 Te4 Tl1 99.09(4) 5_545 2_554 ?
Ag6 Te4 Tl3 66.32(4) . 6_554 ?
Ag5 Te4 Tl3 68.75(4) . 6_554 ?
Nd3 Te4 Tl3 144.77(6) 5_445 6_554 ?
Nd3 Te4 Tl3 81.16(3) 5_545 6_554 ?
Tl1 Te4 Tl3 116.13(4) 2_554 6_554 ?
Ag6 Te4 Tl3 66.32(4) . 6_454 ?
Ag5 Te4 Tl3 68.75(4) . 6_454 ?
Nd3 Te4 Tl3 81.16(3) 5_445 6_454 ?
Nd3 Te4 Tl3 144.77(6) 5_545 6_454 ?
Tl1 Te4 Tl3 116.13(4) 2_554 6_454 ?
Tl3 Te4 Tl3 84.02(4) 6_554 6_454 ?
Ag1 Te5 Ag7 151.10(9) 2 . ?
Ag1 Te5 Nd2 78.19(5) 2 5_445 ?
Ag7 Te5 Nd2 81.81(6) . 5_445 ?
Ag1 Te5 Nd2 78.19(5) 2 5_545 ?
Ag7 Te5 Nd2 81.81(6) . 5_545 ?
Nd2 Te5 Nd2 91.77(6) 5_445 5_545 ?
Ag2 Te6 Ag10 124.34(17) . 5_545 ?
Ag2 Te6 Ag10 124.34(18) . 5_445 ?
Ag10 Te6 Ag10 109.0(3) 5_545 5_445 ?
Ag2 Te6 Ag9 113.95(9) . . ?
Ag10 Te6 Ag9 69.1(2) 5_545 . ?
Ag10 Te6 Ag9 69.1(2) 5_445 . ?
Ag2 Te6 Nd1 82.06(5) . 6_454 ?
Ag10 Te6 Nd1 139.2(2) 5_545 6_454 ?
Ag10 Te6 Nd1 65.7(2) 5_445 6_454 ?
Ag9 Te6 Nd1 132.82(3) . 6_454 ?
Ag2 Te6 Nd1 82.06(5) . 6_554 ?
Ag10 Te6 Nd1 65.7(2) 5_545 6_554 ?
Ag10 Te6 Nd1 139.2(2) 5_445 6_554 ?
Ag9 Te6 Nd1 132.82(3) . 6_554 ?
Nd1 Te6 Nd1 91.76(5) 6_454 6_554 ?
Ag2 Te6 Tl6 68.13(5) . 5_445 ?
Ag10 Te6 Tl6 131.4(2) 5_545 5_445 ?
Ag10 Te6 Tl6 65.1(2) 5_445 5_445 ?
Ag9 Te6 Tl6 63.88(5) . 5_445 ?
Nd1 Te6 Tl6 84.99(3) 6_454 5_445 ?
Nd1 Te6 Tl6 150.18(6) 6_554 5_445 ?
Ag2 Te6 Tl6 68.13(5) . 5_545 ?
Ag10 Te6 Tl6 65.1(2) 5_545 5_545 ?
Ag10 Te6 Tl6 131.4(2) 5_445 5_545 ?
Ag9 Te6 Tl6 63.88(5) . 5_545 ?
Nd1 Te6 Tl6 150.18(6) 6_454 5_545 ?
Nd1 Te6 Tl6 84.99(3) 6_554 5_545 ?
Tl6 Te6 Tl6 83.38(4) 5_445 5_545 ?
Ag10 Te7 Ag9 71.91(14) . 5_455 ?
Ag10 Te7 Ag9 71.91(14) . 5 ?
Ag9 Te7 Ag9 109.00(12) 5_455 5 ?
Ag10 Te7 Ag7 123.09(9) . 5 ?
Ag9 Te7 Ag7 160.28(10) 5_455 5 ?
Ag9 Te7 Ag7 68.61(7) 5 5 ?
Ag10 Te7 Ag7 123.09(9) . 5_455 ?
Ag9 Te7 Ag7 68.61(7) 5_455 5_455 ?
Ag9 Te7 Ag7 160.28(10) 5 5_455 ?
Ag7 Te7 Ag7 106.66(10) 5 5_455 ?
Ag10 Te7 Ag4 112.9(2) . 2_564 ?
Ag9 Te7 Ag4 124.94(6) 5_455 2_564 ?
Ag9 Te7 Ag4 124.94(6) 5 2_564 ?
Ag7 Te7 Ag4 64.21(6) 5 2_564 ?
Ag7 Te7 Ag4 64.21(6) 5_455 2_564 ?
Ag10 Te7 Nd2 130.8(2) . . ?
Ag9 Te7 Nd2 80.29(7) 5_455 . ?
Ag9 Te7 Nd2 80.29(7) 5 . ?
Ag7 Te7 Nd2 80.02(6) 5 . ?
Ag7 Te7 Nd2 80.02(6) 5_455 . ?
Ag4 Te7 Nd2 116.37(8) 2_564 . ?
Ag5 Te8 Ag8 146.64(8) . . ?
Ag5 Te8 Nd1 77.84(5) . 6_554 ?
Ag8 Te8 Nd1 79.35(5) . 6_554 ?
Ag5 Te8 Nd1 77.84(5) . 6_454 ?
Ag8 Te8 Nd1 79.35(5) . 6_454 ?
Nd1 Te8 Nd1 92.89(5) 6_554 6_454 ?
Ag1 Te9 Ag1 107.75(9) 6 6_455 ?
Ag1 Te9 Ag7 126.11(5) 6 . ?
Ag1 Te9 Ag7 126.11(5) 6_455 . ?
Ag1 Te9 Ag4 154.76(9) 6 6_454 ?
Ag1 Te9 Ag4 68.45(6) 6_455 6_454 ?
Ag7 Te9 Ag4 63.62(6) . 6_454 ?
Ag1 Te9 Ag4 68.45(6) 6 6_554 ?
Ag1 Te9 Ag4 154.76(9) 6_455 6_554 ?
Ag7 Te9 Ag4 63.62(6) . 6_554 ?
Ag4 Te9 Ag4 103.85(10) 6_454 6_554 ?
Ag1 Te9 Nd2 75.96(5) 6 . ?
Ag1 Te9 Nd2 75.96(5) 6_455 . ?
Ag7 Te9 Nd2 115.84(8) . . ?
Ag4 Te9 Nd2 78.98(6) 6_454 . ?
Ag4 Te9 Nd2 78.98(6) 6_554 . ?
Ag3 Te10 Ag3 107.54(9) 6_454 6_554 ?
Ag3 Te10 Ag6 69.57(6) 6_454 . ?
Ag3 Te10 Ag6 69.57(6) 6_554 . ?
Ag3 Te10 Nd3 79.03(6) 6_454 . ?
Ag3 Te10 Nd3 79.03(6) 6_554 . ?
Ag6 Te10 Nd3 125.01(7) . . ?
Ag5 Te11 Ag5 107.44(9) 5 5_455 ?
Ag5 Te11 Ag8 126.20(4) 5 . ?
Ag5 Te11 Ag8 126.20(4) 5_455 . ?
Ag5 Te11 Ag2 68.91(6) 5 5 ?
Ag5 Te11 Ag2 153.57(9) 5_455 5 ?
Ag8 Te11 Ag2 64.81(5) . 5 ?
Ag5 Te11 Ag2 153.57(9) 5 5_455 ?
Ag5 Te11 Ag2 68.91(6) 5_455 5_455 ?
Ag8 Te11 Ag2 64.81(5) . 5_455 ?
Ag2 Te11 Ag2 102.26(10) 5 5_455 ?
Ag5 Te11 Nd1 74.97(5) 5 2_564 ?
Ag5 Te11 Nd1 74.97(5) 5_455 2_564 ?
Ag8 Te11 Nd1 119.43(7) . 2_564 ?
Ag2 Te11 Nd1 78.90(6) 5 2_564 ?
Ag2 Te11 Nd1 78.90(6) 5_455 2_564 ?
Ag6 Te12 Ag6 107.67(9) 6 6_455 ?
Ag6 Te12 Ag3 69.85(6) 6 . ?
Ag6 Te12 Ag3 69.85(6) 6_455 . ?
Ag6 Te12 Nd3 78.78(6) 6 2_565 ?
Ag6 Te12 Nd3 78.78(6) 6_455 2_565 ?
Ag3 Te12 Nd3 125.05(7) . 2_565 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         4.451
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.406

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 

_shelx_F_squared_multiplier      1.000

