#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316791
loop_
_publ_author_name
'Sandy L. Nguyen'
'Joon I. Jang'
'John B. Ketterson'
'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
Northwestern University
Department of Chemistry
2145 Sheridan Rd.
Evanston, IL 60208
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Mercouri Kanatzidis'
_publ_section_title
;
 (Ag2TeS3)2.A2S6 (A = Rb, Cs): Layers of Silver Thiotellurite Intergrown
 with Alkali-Metal Polysulfides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9098
_journal_page_last               9100
_journal_paper_doi               10.1021/ic1011346
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ag2 Rb S6 Te'
_chemical_formula_sum            'Ag2 Rb S6 Te'
_chemical_formula_weight         621.17
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.146(3)
_cell_length_b                   19.146(3)
_cell_length_c                   14.642(3)
_cell_measurement_reflns_used    48095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.42
_cell_measurement_theta_min      6.72
_cell_volume                     4648.2(14)
_computing_cell_refinement       'Stoe X-Area 1.52'
_computing_data_collection       'Stoe X-Area 1.52'
_computing_data_reduction        'Stoe X-Area 1.52'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'CIFTool 1.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'Ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22097
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    12.381
_exptl_absorpt_correction_T_max  0.5944
_exptl_absorpt_correction_T_min  0.0767
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red32'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.994
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'Hexagonal rod'
_exptl_crystal_F_000             5022
_exptl_crystal_size_max          0.0750
_exptl_crystal_size_mid          0.0334
_exptl_crystal_size_min          0.0171
_refine_diff_density_max         1.975
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.286
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+94.0431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                3647
_reflns_number_total             4340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011346_si_003.cif
_cod_data_source_block           1142-2
_cod_original_cell_volume        4648.0(13)
_cod_database_code               4316791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
Te1 Te 0.33260(9) 0.0000 0.47851(10) 0.0240(4) Uani 1 2 d S . .
Te2 Te 0.0000 0.0000 0.9293(2) 0.0186(4) Uani 1 6 d S . .
Te3 Te 0.3333 0.6667 0.97321(14) 0.0171(3) Uani 0.863(4) 3 d SP . .
Te3' Te 0.3333 0.6667 0.9106(7) 0.0171(3) Uani 0.137(4) 3 d SP . .
Te4 Te 0.33350(8) 0.0000 0.92463(10) 0.0214(3) Uani 1 2 d S . .
Rb5 Rb 0.16848(16) 0.0000 0.70324(15) 0.0311(6) Uani 1 2 d S . .
Rb6 Rb 0.33224(14) 0.83521(11) 0.69819(16) 0.0313(4) Uani 1 1 d . . .
Ag7 Ag 0.44009(12) 0.55308(12) 0.94446(12) 0.0403(5) Uani 1 1 d . . .
Ag8 Ag 0.11413(12) 0.89332(13) 0.95307(9) 0.0403(5) Uani 1 1 d . . .
Ag9 Ag 0.55325(10) 0.77710(12) 0.94883(10) 0.0403(5) Uani 1 1 d . . .
S1 S 0.4433(3) 0.0000 0.8445(5) 0.0224(11) Uani 1 2 d S . .
S2 S 0.0000 0.8874(3) 0.8539(4) 0.0190(9) Uani 1 2 d S . .
S3 S 0.2251(2) 0.8925(2) 0.8486(4) 0.0243(8) Uani 1 1 d . . .
S4 S 0.2271(3) 0.8932(3) 0.5514(4) 0.0268(9) Uani 1 1 d . . .
S5 S 0.4435(3) 0.0000 0.5500(4) 0.0211(11) Uani 1 2 d S . .
S6 S 0.2223(3) 0.5581(3) 1.0472(4) 0.0317(9) Uani 1 1 d . . .
S7 S 0.1368(4) 0.0000 0.0743(4) 0.0309(13) Uani 1 2 d S . .
S8 S 0.3324(2) 0.5271(3) 0.8277(3) 0.0301(9) Uani 1 1 d . . .
S9 S 0.2768(4) 0.2189(4) 0.7339(6) 0.0183(9) Uani 0.492(8) 1 d P . 1
S10 S 0.5741(4) 0.8698(4) 0.7517(5) 0.0193(10) Uani 0.485(9) 1 d P . 1
S11 S 0.5451(9) 0.6198(10) 0.1540(11) 0.081(4) Uani 0.507(12) 1 d P . 1
S9' S 0.2029(4) 0.9603(4) 0.1542(5) 0.0183(9) Uani 0.508(8) 1 d P . 2
S10' S 0.6139(4) 0.7253(4) 0.1696(6) 0.0193(10) Uani 0.515(9) 1 d P . 2
S11' S 0.5452(9) 0.9235(11) 0.7360(12) 0.081(4) Uani 0.493(12) 1 d P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
S4 Te1 S4 101.0(2) 11_665 1_545 ?
S4 Te1 S5 100.62(15) 11_665 . ?
S4 Te1 S5 100.62(15) 1_545 . ?
S2 Te2 S2 100.85(19) 3_455 1_545 ?
S2 Te2 S2 100.85(19) 3_455 2_665 ?
S2 Te2 S2 100.85(19) 1_545 2_665 ?
S6 Te3 S6 100.68(16) 2_665 . ?
S6 Te3 S6 100.68(16) 2_665 3_565 ?
S6 Te3 S6 100.68(16) . 3_565 ?
S3 Te4 S3 98.8(2) 1_545 11_665 ?
S3 Te4 S1 99.09(15) 1_545 . ?
S3 Te4 S1 99.09(15) 11_665 . ?
S9' Rb5 S9' 150.4(2) 7_655 6_655 ?
S9' Rb5 S3 135.31(15) 7_655 11_665 ?
S9' Rb5 S3 73.91(13) 6_655 11_665 ?
S9' Rb5 S3 73.91(13) 7_655 1_545 ?
S9' Rb5 S3 135.31(15) 6_655 1_545 ?
S3 Rb5 S3 61.46(13) 11_665 1_545 ?
S9' Rb5 S7 35.31(17) 7_655 5 ?
S9' Rb5 S7 115.53(18) 6_655 5 ?
S3 Rb5 S7 170.56(15) 11_665 5 ?
S3 Rb5 S7 109.11(14) 1_545 5 ?
S9' Rb5 S7 115.53(18) 7_655 6 ?
S9' Rb5 S7 35.31(17) 6_655 6 ?
S3 Rb5 S7 109.11(14) 11_665 6 ?
S3 Rb5 S7 170.56(15) 1_545 6 ?
S7 Rb5 S7 80.3(3) 5 6 ?
S9' Rb5 S4 58.73(14) 7_655 1_545 ?
S9' Rb5 S4 116.27(16) 6_655 1_545 ?
S3 Rb5 S4 105.68(13) 11_665 1_545 ?
S3 Rb5 S4 76.24(12) 1_545 1_545 ?
S7 Rb5 S4 70.87(12) 5 1_545 ?
S7 Rb5 S4 108.27(13) 6 1_545 ?
S9' Rb5 S4 116.27(16) 7_655 11_665 ?
S9' Rb5 S4 58.73(14) 6_655 11_665 ?
S3 Rb5 S4 76.24(12) 11_665 11_665 ?
S3 Rb5 S4 105.68(13) 1_545 11_665 ?
S7 Rb5 S4 108.27(13) 5 11_665 ?
S7 Rb5 S4 70.87(12) 6 11_665 ?
S4 Rb5 S4 59.64(15) 1_545 11_665 ?
S9' Rb5 S2 122.55(17) 7_655 2_665 ?
S9' Rb5 S2 62.32(15) 6_655 2_665 ?
S3 Rb5 S2 73.89(11) 11_665 2_665 ?
S3 Rb5 S2 104.62(13) 1_545 2_665 ?
S7 Rb5 S2 109.77(15) 5 2_665 ?
S7 Rb5 S2 70.71(12) 6 2_665 ?
S4 Rb5 S2 178.57(13) 1_545 2_665 ?
S4 Rb5 S2 118.95(10) 11_665 2_665 ?
S9' Rb5 S2 62.32(15) 7_655 1_545 ?
S9' Rb5 S2 122.55(17) 6_655 1_545 ?
S3 Rb5 S2 104.62(13) 11_665 1_545 ?
S3 Rb5 S2 73.89(11) 1_545 1_545 ?
S7 Rb5 S2 70.71(12) 5 1_545 ?
S7 Rb5 S2 109.77(15) 6 1_545 ?
S4 Rb5 S2 118.95(10) 1_545 1_545 ?
S4 Rb5 S2 178.57(13) 11_665 1_545 ?
S2 Rb5 S2 62.45(17) 2_665 1_545 ?
S9' Rb5 S9 20.76(17) 7_655 11 ?
S9' Rb5 S9 169.73(18) 6_655 11 ?
S3 Rb5 S9 115.83(15) 11_665 11 ?
S3 Rb5 S9 54.66(13) 1_545 11 ?
S7 Rb5 S9 54.74(17) 5 11 ?
S7 Rb5 S9 134.64(19) 6 11 ?
S4 Rb5 S9 65.59(15) 1_545 11 ?
S4 Rb5 S9 125.02(16) 11_665 11 ?
S2 Rb5 S9 115.83(16) 2_665 11 ?
S2 Rb5 S9 53.61(15) 1_545 11 ?
S9' Rb5 S9 169.73(18) 7_655 . ?
S9' Rb5 S9 20.76(17) 6_655 . ?
S3 Rb5 S9 54.66(13) 11_665 . ?
S3 Rb5 S9 115.83(15) 1_545 . ?
S7 Rb5 S9 134.64(19) 5 . ?
S7 Rb5 S9 54.74(17) 6 . ?
S4 Rb5 S9 125.02(16) 1_545 . ?
S4 Rb5 S9 65.60(15) 11_665 . ?
S2 Rb5 S9 53.61(15) 2_665 . ?
S2 Rb5 S9 115.83(16) 1_545 . ?
S9 Rb5 S9 165.9(3) 11 . ?
S4 Rb6 S10 75.97(15) . 2_665 ?
S4 Rb6 S1 106.05(9) . 1_565 ?
S10 Rb6 S1 117.65(17) 2_665 1_565 ?
S4 Rb6 S8 109.59(13) . 3_565 ?
S10 Rb6 S8 33.72(14) 2_665 3_565 ?
S1 Rb6 S8 109.33(13) 1_565 3_565 ?
S4 Rb6 S5 61.50(13) . 1_565 ?
S10 Rb6 S5 137.44(17) 2_665 1_565 ?
S1 Rb6 S5 75.45(14) 1_565 1_565 ?
S8 Rb6 S5 171.05(14) 3_565 1_565 ?
S4 Rb6 S3 76.62(12) . . ?
S10 Rb6 S3 58.41(14) 2_665 . ?
S1 Rb6 S3 61.74(11) 1_565 . ?
S8 Rb6 S3 70.20(10) 3_565 . ?
S5 Rb6 S3 106.86(9) 1_565 . ?
S4 Rb6 S8 169.17(13) . 2_665 ?
S10 Rb6 S8 114.86(15) 2_665 2_665 ?
S1 Rb6 S8 69.75(12) 1_565 2_665 ?
S8 Rb6 S8 81.22(15) 3_565 2_665 ?
S5 Rb6 S8 107.68(14) 1_565 2_665 ?
S3 Rb6 S8 108.67(12) . 2_665 ?
S4 Rb6 S6 103.75(14) . 7_664 ?
S10 Rb6 S6 121.85(16) 2_665 7_664 ?
S1 Rb6 S6 117.90(13) 1_565 7_664 ?
S8 Rb6 S6 109.81(11) 3_565 7_664 ?
S5 Rb6 S6 73.19(12) 1_565 7_664 ?
S3 Rb6 S6 179.57(13) . 7_664 ?
S8 Rb6 S6 70.92(11) 2_665 7_664 ?
S4 Rb6 S11' 130.2(4) . . ?
S10 Rb6 S11' 153.4(4) 2_665 . ?
S1 Rb6 S11' 56.5(2) 1_565 . ?
S8 Rb6 S11' 120.1(4) 3_565 . ?
S5 Rb6 S11' 68.8(4) 1_565 . ?
S3 Rb6 S11' 117.1(2) . . ?
S8 Rb6 S11' 39.0(4) 2_665 . ?
S6 Rb6 S11' 62.5(2) 7_664 . ?
S4 Rb6 S11 115.6(2) . 9_565 ?
S10 Rb6 S11 165.3(3) 2_665 9_565 ?
S1 Rb6 S11 69.4(3) 1_565 9_565 ?
S8 Rb6 S11 133.2(2) 3_565 9_565 ?
S5 Rb6 S11 55.2(2) 1_565 9_565 ?
S3 Rb6 S11 131.0(3) . 9_565 ?
S8 Rb6 S11 53.7(2) 2_665 9_565 ?
S6 Rb6 S11 48.6(3) 7_664 9_565 ?
S11' Rb6 S11 19.2(4) . 9_565 ?
S4 Rb6 S6 75.19(12) . 9_564 ?
S10 Rb6 S6 63.47(15) 2_665 9_564 ?
S1 Rb6 S6 178.43(13) 1_565 9_564 ?
S8 Rb6 S6 70.94(12) 3_565 9_564 ?
S5 Rb6 S6 104.50(14) 1_565 9_564 ?
S3 Rb6 S6 119.66(11) . 9_564 ?
S8 Rb6 S6 108.85(11) 2_665 9_564 ?
S6 Rb6 S6 60.70(16) 7_664 9_564 ?
S11' Rb6 S6 121.9(2) . 9_564 ?
S11 Rb6 S6 109.2(3) 9_565 9_564 ?
S4 Rb6 S10' 55.34(14) . 8 ?
S10 Rb6 S10' 21.81(17) 2_665 8 ?
S1 Rb6 S10' 126.03(16) 1_565 8 ?
S8 Rb6 S10' 54.47(14) 3_565 8 ?
S5 Rb6 S10' 116.58(16) 1_565 8 ?
S3 Rb6 S10' 64.55(14) . 8 ?
S8 Rb6 S10' 135.35(15) 2_665 8 ?
S6 Rb6 S10' 115.83(16) 7_664 8 ?
S11' Rb6 S10' 174.1(4) . 8 ?
S11 Rb6 S10' 162.4(3) 9_565 8 ?
S6 Rb6 S10' 55.44(14) 9_564 8 ?
S8 Ag7 S6 103.20(17) . 2_665 ?
S8 Ag7 S5 125.65(18) . 6 ?
S6 Ag7 S5 108.5(2) 2_665 6 ?
S8 Ag7 S1 103.07(18) . 3_665 ?
S6 Ag7 S1 129.49(17) 2_665 3_665 ?
S5 Ag7 S1 89.36(16) 6 3_665 ?
S8 Ag7 Rb6 60.03(12) . 3_565 ?
S6 Ag7 Rb6 101.08(13) 2_665 3_565 ?
S5 Ag7 Rb6 146.07(13) 6 3_565 ?
S1 Ag7 Rb6 58.51(12) 3_665 3_565 ?
S8 Ag7 Rb6 107.74(12) . 9_565 ?
S6 Ag7 Rb6 59.34(12) 2_665 9_565 ?
S5 Ag7 Rb6 58.17(11) 6 9_565 ?
S1 Ag7 Rb6 144.38(13) 3_665 9_565 ?
Rb6 Ag7 Rb6 155.71(7) 3_565 9_565 ?
S7 Ag8 S2 103.1(2) 1_566 . ?
S7 Ag8 S3 126.22(18) 1_566 . ?
S2 Ag8 S3 110.03(18) . . ?
S7 Ag8 S4 103.26(17) 1_566 7_665 ?
S2 Ag8 S4 126.16(16) . 7_665 ?
S3 Ag8 S4 90.11(16) . 7_665 ?
S7 Ag8 Rb5 108.84(12) 1_566 1_565 ?
S2 Ag8 Rb5 60.89(11) . 1_565 ?
S3 Ag8 Rb5 58.26(12) . 1_565 ?
S4 Ag8 Rb5 144.25(13) 7_665 1_565 ?
S7 Ag8 Rb5 58.00(10) 1_566 5_565 ?
S2 Ag8 Rb5 99.89(12) . 5_565 ?
S3 Ag8 Rb5 146.13(13) . 5_565 ?
S4 Ag8 Rb5 58.69(12) 7_665 5_565 ?
Rb5 Ag8 Rb5 155.45(10) 1_565 5_565 ?
S8 Ag9 S6 103.25(17) 2_665 2_665 ?
S8 Ag9 S3 101.88(16) 2_665 3_565 ?
S6 Ag9 S3 129.58(15) 2_665 3_565 ?
S8 Ag9 S4 122.34(16) 2_665 8 ?
S6 Ag9 S4 111.74(18) 2_665 8 ?
S3 Ag9 S4 89.66(17) 3_565 8 ?
S8 Ag9 Rb6 108.22(11) 2_665 8 ?
S6 Ag9 Rb6 61.32(11) 2_665 8 ?
S3 Ag9 Rb6 144.16(13) 3_565 8 ?
S4 Ag9 Rb6 57.92(12) 8 8 ?
S8 Ag9 Rb6 58.50(11) 2_665 3_565 ?
S6 Ag9 Rb6 100.77(12) 2_665 3_565 ?
S3 Ag9 Rb6 58.70(12) 3_565 3_565 ?
S4 Ag9 Rb6 145.01(13) 8 3_565 ?
Rb6 Ag9 Rb6 156.43(7) 8 3_565 ?
Te4 S1 Ag7 96.33(19) . 12_655 ?
Te4 S1 Ag7 96.34(19) . 2_655 ?
Ag7 S1 Ag7 90.3(2) 12_655 2_655 ?
Te4 S1 Rb6 99.26(13) . 11_665 ?
Ag7 S1 Rb6 81.63(7) 12_655 11_665 ?
Ag7 S1 Rb6 163.1(2) 2_655 11_665 ?
Te4 S1 Rb6 99.26(13) . 1_545 ?
Ag7 S1 Rb6 163.1(2) 12_655 1_545 ?
Ag7 S1 Rb6 81.63(7) 2_655 1_545 ?
Rb6 S1 Rb6 102.04(18) 11_665 1_545 ?
Te2 S2 Ag8 94.67(17) 1_565 . ?
Te2 S2 Ag8 94.67(17) 1_565 12 ?
Ag8 S2 Ag8 94.4(2) . 12 ?
Te2 S2 Rb5 98.35(13) 1_565 3_565 ?
Ag8 S2 Rb5 166.3(2) . 3_565 ?
Ag8 S2 Rb5 80.38(7) 12 3_565 ?
Te2 S2 Rb5 98.35(13) 1_565 1_565 ?
Ag8 S2 Rb5 80.38(7) . 1_565 ?
Ag8 S2 Rb5 166.3(2) 12 1_565 ?
Rb5 S2 Rb5 101.75(17) 3_565 1_565 ?
Te4 S3 Ag8 94.69(18) 1_565 . ?
Te4 S3 Ag9 96.32(17) 1_565 2_665 ?
Ag8 S3 Ag9 90.57(16) . 2_665 ?
Te4 S3 Rb5 99.84(12) 1_565 1_565 ?
Ag8 S3 Rb5 81.99(13) . 1_565 ?
Ag9 S3 Rb5 162.69(15) 2_665 1_565 ?
Te4 S3 Rb6 99.87(14) 1_565 . ?
Ag8 S3 Rb6 164.08(14) . . ?
Ag9 S3 Rb6 81.51(12) 2_665 . ?
Rb5 S3 Rb6 101.67(14) 1_565 . ?
Te1 S4 Ag9 97.18(18) 1_565 8_554 ?
Te1 S4 Ag8 98.56(18) 1_565 7_664 ?
Ag9 S4 Ag8 89.60(17) 8_554 7_664 ?
Te1 S4 Rb6 100.34(16) 1_565 . ?
Ag9 S4 Rb6 81.83(12) 8_554 . ?
Ag8 S4 Rb6 160.07(18) 7_664 . ?
Te1 S4 Rb5 99.68(14) 1_565 1_565 ?
Ag9 S4 Rb5 161.97(18) 8_554 1_565 ?
Ag8 S4 Rb5 81.63(12) 7_664 1_565 ?
Rb6 S4 Rb5 101.29(15) . 1_565 ?
Te1 S5 Ag7 94.98(19) . 5_554 ?
Te1 S5 Ag7 94.98(19) . 9_554 ?
Ag7 S5 Ag7 90.8(2) 5_554 9_554 ?
Te1 S5 Rb6 97.54(14) . 11_665 ?
Ag7 S5 Rb6 82.56(7) 5_554 11_665 ?
Ag7 S5 Rb6 166.3(2) 9_554 11_665 ?
Te1 S5 Rb6 97.53(14) . 1_545 ?
Ag7 S5 Rb6 166.3(2) 5_554 1_545 ?
Ag7 S5 Rb6 82.56(7) 9_554 1_545 ?
Rb6 S5 Rb6 101.32(17) 11_665 1_545 ?
Te3 S6 Ag9 95.37(18) . 3_565 ?
Te3 S6 Ag7 95.72(16) . 3_565 ?
Ag9 S6 Ag7 91.72(18) 3_565 3_565 ?
Te3 S6 Rb6 99.93(14) . 7_665 ?
Ag9 S6 Rb6 163.99(18) 3_565 7_665 ?
Ag7 S6 Rb6 82.16(12) 3_565 7_665 ?
Te3 S6 Rb6 98.69(14) . 9_565 ?
Ag9 S6 Rb6 79.96(11) 3_565 9_565 ?
Ag7 S6 Rb6 163.96(18) 3_565 9_565 ?
Rb6 S6 Rb6 102.17(15) 7_665 9_565 ?
S9' S7 S9' 36.1(4) 11_665 1_545 ?
S9' S7 Ag8 114.6(3) 11_665 1_544 ?
S9' S7 Ag8 89.5(3) 1_545 1_544 ?
S9' S7 Ag8 89.5(3) 11_665 11_664 ?
S9' S7 Ag8 114.6(3) 1_545 11_664 ?
Ag8 S7 Ag8 86.83(19) 1_544 11_664 ?
S9' S7 Rb5 71.3(2) 11_665 6_554 ?
S9' S7 Rb5 99.9(3) 1_545 6_554 ?
Ag8 S7 Rb5 168.8(2) 1_544 6_554 ?
Ag8 S7 Rb5 83.67(7) 11_664 6_554 ?
S9' S7 Rb5 99.9(3) 11_665 5_554 ?
S9' S7 Rb5 71.3(2) 1_545 5_554 ?
Ag8 S7 Rb5 83.67(7) 1_544 5_554 ?
Ag8 S7 Rb5 168.8(2) 11_664 5_554 ?
Rb5 S7 Rb5 105.10(18) 6_554 5_554 ?
S10 S8 S11' 36.0(5) 3_565 3_565 ?
S10 S8 Ag7 114.6(3) 3_565 . ?
S11' S8 Ag7 89.6(4) 3_565 . ?
S10 S8 Ag9 91.0(3) 3_565 3_565 ?
S11' S8 Ag9 117.5(4) 3_565 3_565 ?
Ag7 S8 Ag9 89.26(18) . 3_565 ?
S10 S8 Rb6 72.3(2) 3_565 2_665 ?
S11' S8 Rb6 99.9(4) 3_565 2_665 ?
Ag7 S8 Rb6 169.70(19) . 2_665 ?
Ag9 S8 Rb6 82.89(11) 3_565 2_665 ?
S10 S8 Rb6 100.2(3) 3_565 3_565 ?
S11' S8 Rb6 71.1(4) 3_565 3_565 ?
Ag7 S8 Rb6 82.07(11) . 3_565 ?
Ag9 S8 Rb6 167.94(18) 3_565 3_565 ?
Rb6 S8 Rb6 104.65(14) 2_665 3_565 ?
S9 S9 S10 118.8(2) 10 12_655 ?
S9 S9 Rb5 120.09(12) 10 . ?
S10 S9 Rb5 121.1(3) 12_655 . ?
S11 S10 S8 106.2(5) 9_565 2_665 ?
S11 S10 S9 100.1(6) 9_565 12_665 ?
S8 S10 S9 151.2(4) 2_665 12_665 ?
S11 S10 Rb6 111.5(6) 9_565 3_565 ?
S8 S10 Rb6 73.9(2) 2_665 3_565 ?
S9 S10 Rb6 107.3(3) 12_665 3_565 ?
S10 S11 S11 117.1(6) 9_564 10 ?
S10 S11 Rb6 99.5(5) 9_564 9_564 ?
S11 S11 Rb6 114.5(3) 10 9_564 ?
S9' S9' S7 71.95(19) 11_675 1_565 ?
S9' S9' S10' 119.9(2) 11_675 2_665 ?
S7 S9' S10' 150.9(4) 1_565 2_665 ?
S9' S9' Rb5 127.85(13) 11_675 5_564 ?
S7 S9' Rb5 73.3(2) 1_565 5_564 ?
S10' S9' Rb5 109.4(3) 2_665 5_564 ?
S11' S10' S9' 127.7(6) 9_564 3_565 ?
S11' S10' Rb6 103.3(6) 9_564 8_554 ?
S9' S10' Rb6 120.5(3) 3_565 8_554 ?
S10' S11' S8 97.0(8) 9_565 2_665 ?
S10' S11' S11' 106.9(5) 9_565 11_675 ?
S8 S11' S11' 145.1(3) 2_665 11_675 ?
S10' S11' Rb6 123.3(6) 9_565 . ?
S8 S11' Rb6 69.9(4) 2_665 . ?
S11' S11' Rb6 114.1(3) 11_675 . ?
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
Te1 S4 2.295(5) 11_665 ?
Te1 S4 2.295(5) 1_545 ?
Te1 S5 2.367(7) . ?
Te2 S2 2.422(5) 3_455 ?
Te2 S2 2.422(5) 1_545 ?
Te2 S2 2.422(5) 2_665 ?
Te3 S6 2.365(5) 2_665 ?
Te3 S6 2.365(5) . ?
Te3 S6 2.365(5) 3_565 ?
Te4 S3 2.348(4) 1_545 ?
Te4 S3 2.348(4) 11_665 ?
Te4 S1 2.407(6) . ?
Rb5 S9' 3.480(7) 7_655 ?
Rb5 S9' 3.480(7) 6_655 ?
Rb5 S3 3.490(5) 11_665 ?
Rb5 S3 3.490(5) 1_545 ?
Rb5 S7 3.519(4) 5 ?
Rb5 S7 3.519(4) 6 ?
Rb5 S4 3.561(5) 1_545 ?
Rb5 S4 3.561(5) 11_665 ?
Rb5 S2 3.601(5) 2_665 ?
Rb5 S2 3.601(5) 1_545 ?
Rb5 S9 3.658(7) 11 ?
Rb5 S9 3.658(7) . ?
Rb6 S4 3.484(5) . ?
Rb6 S10 3.488(8) 2_665 ?
Rb6 S1 3.515(5) 1_565 ?
Rb6 S8 3.518(5) 3_565 ?
Rb6 S5 3.533(4) 1_565 ?
Rb6 S3 3.537(5) . ?
Rb6 S8 3.567(5) 2_665 ?
Rb6 S6 3.580(5) 7_664 ?
Rb6 S11' 3.592(15) . ?
Rb6 S11 3.601(14) 9_565 ?
Rb6 S6 3.626(5) 9_564 ?
Rb6 S10' 3.685(6) 8 ?
Ag7 S8 2.529(5) . ?
Ag7 S6 2.591(5) 2_665 ?
Ag7 S5 2.632(5) 6 ?
Ag7 S1 2.642(5) 3_665 ?
Ag8 S7 2.574(5) 1_566 ?
Ag8 S2 2.578(5) . ?
Ag8 S3 2.624(5) . ?
Ag8 S4 2.662(5) 7_665 ?
Ag9 S8 2.575(5) 2_665 ?
Ag9 S6 2.586(5) 2_665 ?
Ag9 S3 2.649(5) 3_565 ?
Ag9 S4 2.657(5) 8 ?
S1 Ag7 2.642(5) 12_655 ?
S1 Ag7 2.642(5) 2_655 ?
S1 Rb6 3.515(5) 11_665 ?
S1 Rb6 3.515(5) 1_545 ?
S2 Te2 2.422(5) 1_565 ?
S2 Ag8 2.578(4) 12 ?
S2 Rb5 3.601(5) 3_565 ?
S2 Rb5 3.601(5) 1_565 ?
S3 Te4 2.348(4) 1_565 ?
S3 Ag9 2.649(5) 2_665 ?
S3 Rb5 3.490(5) 1_565 ?
S4 Te1 2.295(5) 1_565 ?
S4 Ag9 2.657(5) 8_554 ?
S4 Ag8 2.662(5) 7_664 ?
S4 Rb5 3.561(5) 1_565 ?
S5 Ag7 2.632(5) 5_554 ?
S5 Ag7 2.632(5) 9_554 ?
S5 Rb6 3.533(4) 11_665 ?
S5 Rb6 3.533(4) 1_545 ?
S6 Ag9 2.586(5) 3_565 ?
S6 Ag7 2.591(5) 3_565 ?
S6 Rb6 3.580(5) 7_665 ?
S6 Rb6 3.626(5) 9_565 ?
S7 Ag8 2.574(5) 1_544 ?
S7 Ag8 2.574(5) 11_664 ?
S7 Rb5 3.519(4) 6_554 ?
S7 Rb5 3.519(4) 5_554 ?
S8 Ag9 2.575(5) 3_565 ?
S8 Rb6 3.518(5) 2_665 ?
S8 Rb6 3.567(5) 3_565 ?
S9 S9 1.919(14) 10 ?
S9 S10 2.486(10) 12_655 ?
S10 S11 2.017(13) 9_565 ?
S10 S9 2.486(10) 12_665 ?
S10 Rb6 3.488(8) 3_565 ?
S11 S10 2.017(13) 9_564 ?
S11 S11 2.48(4) 10 ?
S11 Rb6 3.601(14) 9_564 ?
S9' S9' 1.316(13) 11_675 ?
S9' S10' 2.390(9) 2_665 ?
S9' Rb5 3.480(7) 5_564 ?
S10' S11' 2.000(15) 9_564 ?
S10' S9' 2.390(9) 3_565 ?
S10' Rb6 3.685(6) 8_554 ?
S11' S10' 2.000(15) 9_565 ?
S11' S11' 2.54(4) 11_675 ?
