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#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311129.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_4311129
loop_
_publ_author_name
'Ratnasabapathy G. Iyer'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 [Mn2(AsS4)4]8- and [Cd2(AsS4)2(AsS5)2]8-: Discrete Clusters with High
 Negative Charge from Alkali Metal Polythioarsenate Fluxes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3656
_journal_page_last               3662
_journal_paper_doi               10.1021/ic049905u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'As2 Cs4 Mn S8'
_chemical_formula_weight         992.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.606(14)
_cell_angle_beta                 102.999(12)
_cell_angle_gamma                92.423(14)
_cell_formula_units_Z            2
_cell_length_a                   9.420(5)
_cell_length_b                   9.559(5)
_cell_length_c                   11.496(7)
_cell_measurement_temperature    293(2)
_cell_volume                     965.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9201
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    12.353
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             878
_refine_diff_density_max         4.324
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+12.0949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                3718
_reflns_number_total             4210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049905usi20040123_095251_3.cif
_cod_data_source_block           rgx
_cod_original_cell_volume        965.5(9)
_cod_database_code               4311129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Cs1 Cs 0.07223(6) 0.47631(6) 0.74943(6) 0.03296(16) Uani 1 1 d . . .
Cs2 Cs 0.24103(6) 0.02265(7) 0.54514(6) 0.03435(16) Uani 1 1 d . . .
Cs3 Cs 0.40126(7) 0.25887(7) 0.98756(6) 0.03833(17) Uani 1 1 d . . .
Cs4 Cs -0.61447(8) 0.31505(7) 0.37609(6) 0.04489(19) Uani 1 1 d . . .
Mn1 Mn 0.15092(11) 0.86185(11) 1.07269(9) 0.0109(2) Uani 1 1 d . . .
As1 As 0.04703(9) 0.88776(9) 0.77439(7) 0.02234(19) Uani 1 1 d . . .
As2 As -0.36435(9) 0.30879(9) 0.74488(8) 0.02265(19) Uani 1 1 d . . .
S1 S 0.0237(2) 0.1128(2) 0.7733(2) 0.0276(4) Uani 1 1 d . . .
S2 S 0.3975(2) -0.0804(2) 0.2519(2) 0.0314(5) Uani 1 1 d . . .
S3 S -0.2817(2) 0.3288(3) 0.5903(2) 0.0300(5) Uani 1 1 d . . .
S4 S 0.2015(3) 0.5917(2) 1.0784(2) 0.0314(5) Uani 1 1 d . . .
S5 S -0.0068(3) 0.7446(3) 0.5885(2) 0.0367(5) Uani 1 1 d . . .
S6 S -0.0961(2) 0.8342(3) 0.8857(2) 0.0291(4) Uani 1 1 d . . .
S7 S 0.2646(3) 0.8675(3) 0.8816(2) 0.0336(5) Uani 1 1 d . . .
S8 S 0.4328(3) 0.4092(3) 0.7375(3) 0.0362(5) Uani 1 1 d . . .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
S3 Cs1 S8 138.90(7) . . ?
S3 Cs1 S4 124.83(6) . . ?
S8 Cs1 S4 87.12(6) . . ?
S3 Cs1 S5 83.28(7) . . ?
S8 Cs1 S5 104.58(7) . . ?
S4 Cs1 S5 118.89(6) . . ?
S3 Cs1 S1 72.00(6) . . ?
S8 Cs1 S1 86.26(6) . . ?
S4 Cs1 S1 87.22(6) . . ?
S5 Cs1 S1 151.70(6) . . ?
S3 Cs1 S4 59.60(6) . 2_567 ?
S8 Cs1 S4 139.09(6) . 2_567 ?
S4 Cs1 S4 65.31(7) . 2_567 ?
S5 Cs1 S4 114.95(6) . 2_567 ?
S1 Cs1 S4 63.92(5) . 2_567 ?
S3 Cs1 S5 62.06(6) . 2_566 ?
S8 Cs1 S5 80.10(7) . 2_566 ?
S4 Cs1 S5 161.71(6) . 2_566 ?
S5 Cs1 S5 77.33(7) . 2_566 ?
S1 Cs1 S5 78.99(6) . 2_566 ?
S4 Cs1 S5 117.54(6) 2_567 2_566 ?
S3 Cs1 S7 133.76(6) . . ?
S8 Cs1 S7 79.91(6) . . ?
S4 Cs1 S7 65.73(6) . . ?
S5 Cs1 S7 58.29(7) . . ?
S1 Cs1 S7 149.98(6) . . ?
S4 Cs1 S7 111.76(6) 2_567 . ?
S5 Cs1 S7 123.88(6) 2_566 . ?
S3 Cs1 As1 101.07(5) . . ?
S8 Cs1 As1 106.92(5) . . ?
S4 Cs1 As1 85.93(5) . . ?
S5 Cs1 As1 33.03(4) . . ?
S1 Cs1 As1 164.79(4) . . ?
S4 Cs1 As1 100.87(4) 2_567 . ?
S5 Cs1 As1 110.22(5) 2_566 . ?
S7 Cs1 As1 32.90(4) . . ?
S3 Cs1 S6 86.68(6) . . ?
S8 Cs1 S6 131.85(6) . . ?
S4 Cs1 S6 70.51(5) . . ?
S5 Cs1 S6 57.15(6) . . ?
S1 Cs1 S6 132.27(6) . . ?
S4 Cs1 S6 68.43(6) 2_567 . ?
S5 Cs1 S6 127.76(5) 2_566 . ?
S7 Cs1 S6 52.18(6) . . ?
As1 Cs1 S6 32.54(4) . . ?
S3 Cs1 As2 29.26(4) . . ?
S8 Cs1 As2 148.54(5) . . ?
S4 Cs1 As2 95.75(5) . . ?
S5 Cs1 As2 101.34(5) . . ?
S1 Cs1 As2 62.69(4) . . ?
S4 Cs1 As2 30.44(4) 2_567 . ?
S5 Cs1 As2 88.59(5) 2_566 . ?
S7 Cs1 As2 129.69(4) . . ?
As1 Cs1 As2 104.53(3) . . ?
S6 Cs1 As2 77.76(5) . . ?
S3 Cs1 Mn1 120.19(5) . . ?
S8 Cs1 Mn1 100.91(5) . . ?
S4 Cs1 Mn1 37.49(4) . . ?
S5 Cs1 Mn1 81.64(6) . . ?
S1 Cs1 Mn1 122.54(5) . . ?
S4 Cs1 Mn1 75.81(5) 2_567 . ?
S5 Cs1 Mn1 158.44(4) 2_566 . ?
S7 Cs1 Mn1 37.15(4) . . ?
As1 Cs1 Mn1 48.61(3) . . ?
S6 Cs1 Mn1 38.09(4) . . ?
As2 Cs1 Mn1 100.20(3) . . ?
S3 Cs2 S5 127.40(6) 2_556 2_566 ?
S3 Cs2 S2 91.77(6) 2_556 2_656 ?
S5 Cs2 S2 134.01(6) 2_566 2_656 ?
S3 Cs2 S1 120.81(6) 2_556 . ?
S5 Cs2 S1 80.92(6) 2_566 . ?
S2 Cs2 S1 100.24(7) 2_656 . ?
S3 Cs2 S5 63.96(6) 2_556 1_545 ?
S5 Cs2 S5 105.45(6) 2_566 1_545 ?
S2 Cs2 S5 114.06(7) 2_656 1_545 ?
S1 Cs2 S5 58.20(6) . 1_545 ?
S3 Cs2 S1 70.14(5) 2_556 2_556 ?
S5 Cs2 S1 57.40(6) 2_566 2_556 ?
S2 Cs2 S1 152.05(5) 2_656 2_556 ?
S1 Cs2 S1 107.28(6) . 2_556 ?
S5 Cs2 S1 77.78(6) 1_545 2_556 ?
S3 Cs2 S8 146.87(6) 2_556 . ?
S5 Cs2 S8 77.83(7) 2_566 . ?
S2 Cs2 S8 57.53(5) 2_656 . ?
S1 Cs2 S8 80.30(6) . . ?
S5 Cs2 S8 136.47(6) 1_545 . ?
S1 Cs2 S8 131.58(5) 2_556 . ?
S3 Cs2 S2 59.33(5) 2_556 . ?
S5 Cs2 S2 90.19(6) 2_566 . ?
S2 Cs2 S2 91.46(7) 2_656 . ?
S1 Cs2 S2 168.25(5) . . ?
S5 Cs2 S2 117.81(6) 1_545 . ?
S1 Cs2 S2 61.18(6) 2_556 . ?
S8 Cs2 S2 105.44(6) . . ?
S3 Cs2 As1 88.87(5) 2_556 1_545 ?
S5 Cs2 As1 107.43(6) 2_566 1_545 ?
S2 Cs2 As1 94.82(6) 2_656 1_545 ?
S1 Cs2 As1 32.89(4) . 1_545 ?
S5 Cs2 As1 32.23(4) 1_545 1_545 ?
S1 Cs2 As1 105.56(6) 2_556 1_545 ?
S8 Cs2 As1 104.56(6) . 1_545 ?
S2 Cs2 As1 147.78(4) . 1_545 ?
S3 Cs2 Cs4 113.69(6) 2_556 1_655 ?
S5 Cs2 Cs4 56.83(5) 2_566 1_655 ?
S2 Cs2 Cs4 88.01(5) 2_656 1_655 ?
S1 Cs2 Cs4 124.37(5) . 1_655 ?
S5 Cs2 Cs4 157.55(5) 1_545 1_655 ?
S1 Cs2 Cs4 80.58(5) 2_556 1_655 ?
S8 Cs2 Cs4 58.37(6) . 1_655 ?
S2 Cs2 Cs4 54.40(5) . 1_655 ?
As1 Cs2 Cs4 157.20(2) 1_545 1_655 ?
S3 Cs2 As2 116.70(5) 2_556 1_655 ?
S5 Cs2 As2 103.31(6) 2_566 1_655 ?
S2 Cs2 As2 30.79(4) 2_656 1_655 ?
S1 Cs2 As2 100.07(5) . 1_655 ?
S5 Cs2 As2 139.77(5) 1_545 1_655 ?
S1 Cs2 As2 142.23(4) 2_556 1_655 ?
S8 Cs2 As2 30.20(4) . 1_655 ?
S2 Cs2 As2 89.40(5) . 1_655 ?
As1 Cs2 As2 111.51(4) 1_545 1_655 ?
Cs4 Cs2 As2 62.40(4) 1_655 1_655 ?
S3 Cs2 As2 28.93(4) 2_556 2_556 ?
S5 Cs2 As2 110.48(6) 2_566 2_556 ?
S2 Cs2 As2 92.62(5) 2_656 2_556 ?
S1 Cs2 As2 148.11(4) . 2_556 ?
S5 Cs2 As2 89.91(5) 1_545 2_556 ?
S1 Cs2 As2 61.15(5) 2_556 2_556 ?
S8 Cs2 As2 130.49(5) . 2_556 ?
S2 Cs2 As2 30.42(4) . 2_556 ?
As1 Cs2 As2 117.56(4) 1_545 2_556 ?
Cs4 Cs2 As2 84.81(5) 1_655 2_556 ?
As2 Cs2 As2 105.65(4) 1_655 2_556 ?
S7 Cs3 S8 112.24(6) 2_667 . ?
S7 Cs3 S6 112.49(7) 2_667 2_567 ?
S8 Cs3 S6 134.80(6) . 2_567 ?
S7 Cs3 S7 83.54(7) 2_667 1_545 ?
S8 Cs3 S7 113.56(7) . 1_545 ?
S6 Cs3 S7 65.78(6) 2_567 1_545 ?
S7 Cs3 S2 66.75(7) 2_667 2_656 ?
S8 Cs3 S2 58.52(6) . 2_656 ?
S6 Cs3 S2 139.08(6) 2_567 2_656 ?
S7 Cs3 S2 73.69(6) 1_545 2_656 ?
S7 Cs3 S4 136.10(6) 2_667 . ?
S8 Cs3 S4 82.19(6) . . ?
S6 Cs3 S4 70.26(6) 2_567 . ?
S7 Cs3 S4 130.12(6) 1_545 . ?
S2 Cs3 S4 140.68(6) 2_656 . ?
S7 Cs3 S1 140.52(6) 2_667 . ?
S8 Cs3 S1 81.65(6) . . ?
S6 Cs3 S1 59.50(6) 2_567 . ?
S7 Cs3 S1 57.44(5) 1_545 . ?
S2 Cs3 S1 94.16(6) 2_656 . ?
S4 Cs3 S1 80.65(6) . . ?
S7 Cs3 S8 79.51(6) 2_667 2_667 ?
S8 Cs3 S8 99.10(7) . 2_667 ?
S6 Cs3 S8 95.00(6) 2_567 2_667 ?
S7 Cs3 S8 146.97(6) 1_545 2_667 ?
S2 Cs3 S8 123.35(6) 2_656 2_667 ?
S4 Cs3 S8 56.90(6) . 2_667 ?
S1 Cs3 S8 136.69(5) . 2_667 ?
S7 Cs3 As2 80.60(6) 2_667 1_655 ?
S8 Cs3 As2 32.37(4) . 1_655 ?
S6 Cs3 As2 161.44(4) 2_567 1_655 ?
S7 Cs3 As2 104.45(5) 1_545 1_655 ?
S2 Cs3 As2 32.59(4) 2_656 1_655 ?
S4 Cs3 As2 110.10(5) . 1_655 ?
S1 Cs3 As2 101.98(6) . 1_655 ?
S8 Cs3 As2 100.50(6) 2_667 1_655 ?
S7 Cs3 Cs4 76.58(5) 2_667 1_656 ?
S8 Cs3 Cs4 150.83(5) . 1_656 ?
S6 Cs3 Cs4 50.34(4) 2_567 1_656 ?
S7 Cs3 Cs4 94.71(5) 1_545 1_656 ?
S2 Cs3 Cs4 142.39(4) 2_656 1_656 ?
S4 Cs3 Cs4 73.71(4) . 1_656 ?
S1 Cs3 Cs4 109.71(5) . 1_656 ?
S8 Cs3 Cs4 53.88(5) 2_667 1_656 ?
As2 Cs3 Cs4 148.22(3) 1_655 1_656 ?
S7 Cs3 Cs1 160.83(4) 2_667 . ?
S8 Cs3 Cs1 48.76(4) . . ?
S6 Cs3 Cs1 86.68(5) 2_567 . ?
S7 Cs3 Cs1 105.54(5) 1_545 . ?
S2 Cs3 Cs1 99.11(6) 2_656 . ?
S4 Cs3 Cs1 48.78(4) . . ?
S1 Cs3 Cs1 49.22(4) . . ?
S8 Cs3 Cs1 99.50(6) 2_667 . ?
As2 Cs3 Cs1 80.77(4) 1_655 . ?
Cs4 Cs3 Cs1 118.50(3) 1_656 . ?
S7 Cs3 Cs3 98.03(5) 2_667 2_667 ?
S8 Cs3 Cs3 51.35(5) . 2_667 ?
S6 Cs3 Cs3 126.67(5) 2_567 2_667 ?
S7 Cs3 Cs3 164.30(5) 1_545 2_667 ?
S2 Cs3 Cs3 92.49(5) 2_656 2_667 ?
S4 Cs3 Cs3 57.74(5) . 2_667 ?
S1 Cs3 Cs3 117.82(4) . 2_667 ?
S8 Cs3 Cs3 47.75(5) 2_667 2_667 ?
As2 Cs3 Cs3 60.72(2) 1_655 2_667 ?
Cs4 Cs3 Cs3 100.86(3) 1_656 2_667 ?
Cs1 Cs3 Cs3 68.68(3) . 2_667 ?
S6 Cs4 S3 157.20(6) 2_466 . ?
S6 Cs4 S3 92.53(6) 2_466 2_466 ?
S3 Cs4 S3 109.48(5) . 2_466 ?
S6 Cs4 S2 69.28(6) 2_466 1_455 ?
S3 Cs4 S2 88.49(6) . 1_455 ?
S3 Cs4 S2 161.74(6) 2_466 1_455 ?
S6 Cs4 S5 59.64(6) 2_466 2_466 ?
S3 Cs4 S5 128.59(6) . 2_466 ?
S3 Cs4 S5 79.98(6) 2_466 2_466 ?
S2 Cs4 S5 91.49(6) 1_455 2_466 ?
S6 Cs4 S8 99.23(7) 2_466 2_566 ?
S3 Cs4 S8 88.21(7) . 2_566 ?
S3 Cs4 S8 57.30(6) 2_466 2_566 ?
S2 Cs4 S8 122.33(7) 1_455 2_566 ?
S5 Cs4 S8 132.37(6) 2_466 2_566 ?
S6 Cs4 S8 135.06(6) 2_466 1_455 ?
S3 Cs4 S8 55.83(6) . 1_455 ?
S3 Cs4 S8 85.08(5) 2_466 1_455 ?
S2 Cs4 S8 108.62(6) 1_455 1_455 ?
S5 Cs4 S8 75.85(5) 2_466 1_455 ?
S8 Cs4 S8 116.24(5) 2_566 1_455 ?
S6 Cs4 Cs4 146.43(5) 2_466 2_466 ?
S3 Cs4 Cs4 55.09(5) . 2_466 ?
S3 Cs4 Cs4 54.38(5) 2_466 2_466 ?
S2 Cs4 Cs4 143.44(5) 1_455 2_466 ?
S5 Cs4 Cs4 112.73(5) 2_466 2_466 ?
S8 Cs4 Cs4 60.21(6) 2_566 2_466 ?
S8 Cs4 Cs4 56.03(5) 1_455 2_466 ?
S6 Cs4 Cs2 89.20(6) 2_466 1_455 ?
S3 Cs4 Cs2 83.29(5) . 1_455 ?
S3 Cs4 Cs2 124.51(5) 2_466 1_455 ?
S2 Cs4 Cs2 59.08(5) 1_455 1_455 ?
S5 Cs4 Cs2 53.99(4) 2_466 1_455 ?
S8 Cs4 Cs2 171.38(4) 2_566 1_455 ?
S8 Cs4 Cs2 57.35(5) 1_455 1_455 ?
Cs4 Cs4 Cs2 113.09(5) 2_466 1_455 ?
S6 Cs4 As2 84.55(5) 2_466 2_466 ?
S3 Cs4 As2 111.20(5) . 2_466 ?
S3 Cs4 As2 30.78(4) 2_466 2_466 ?
S2 Cs4 As2 139.63(5) 1_455 2_466 ?
S5 Cs4 As2 101.38(5) 2_466 2_466 ?
S8 Cs4 As2 31.11(4) 2_566 2_466 ?
S8 Cs4 As2 111.60(5) 1_455 2_466 ?
Cs4 Cs4 As2 64.18(4) 2_466 2_466 ?
Cs2 Cs4 As2 153.56(3) 1_455 2_466 ?
S6 Cs4 As1 31.28(4) 2_466 2_466 ?
S3 Cs4 As1 145.91(5) . 2_466 ?
S3 Cs4 As1 93.93(5) 2_466 2_466 ?
S2 Cs4 As1 71.44(5) 1_455 2_466 ?
S5 Cs4 As1 30.52(4) 2_466 2_466 ?
S8 Cs4 As1 125.73(5) 2_566 2_466 ?
S8 Cs4 As1 103.98(4) 1_455 2_466 ?
Cs4 Cs4 As1 140.69(3) 2_466 2_466 ?
Cs2 Cs4 As1 62.84(3) 1_455 2_466 ?
As2 Cs4 As1 101.63(3) 2_466 2_466 ?
S6 Cs4 Cs3 54.23(5) 2_466 1_454 ?
S3 Cs4 Cs3 116.93(5) . 1_454 ?
S3 Cs4 Cs3 92.19(4) 2_466 1_454 ?
S2 Cs4 Cs3 76.17(4) 1_455 1_454 ?
S5 Cs4 Cs3 112.86(4) 2_466 1_454 ?
S8 Cs4 Cs3 55.03(5) 2_566 1_454 ?
S8 Cs4 Cs3 170.33(4) 1_455 1_454 ?
Cs4 Cs4 Cs3 115.08(4) 2_466 1_454 ?
Cs2 Cs4 Cs3 130.78(3) 1_455 1_454 ?
As2 Cs4 Cs3 63.54(3) 2_466 1_454 ?
As1 Cs4 Cs3 85.44(3) 2_466 1_454 ?
S1 Mn1 S2 94.75(9) 2_567 1_566 ?
S1 Mn1 S4 93.39(8) 2_567 . ?
S2 Mn1 S4 80.04(8) 1_566 . ?
S1 Mn1 S7 163.66(8) 2_567 . ?
S2 Mn1 S7 98.86(9) 1_566 . ?
S4 Mn1 S7 97.82(8) . . ?
S1 Mn1 S6 87.16(9) 2_567 . ?
S2 Mn1 S6 173.32(8) 1_566 . ?
S4 Mn1 S6 106.26(8) . . ?
S7 Mn1 S6 78.32(8) . . ?
S1 Mn1 Cs1 118.85(7) 2_567 . ?
S2 Mn1 Cs1 121.98(6) 1_566 . ?
S4 Mn1 Cs1 54.18(6) . . ?
S7 Mn1 Cs1 60.43(7) . . ?
S6 Mn1 Cs1 62.01(6) . . ?
S5 As1 S1 110.72(10) . 1_565 ?
S5 As1 S7 112.98(11) . . ?
S1 As1 S7 111.19(10) 1_565 . ?
S5 As1 S6 112.13(11) . . ?
S1 As1 S6 106.93(9) 1_565 . ?
S7 As1 S6 102.47(10) . . ?
S5 As1 Cs1 64.97(8) . . ?
S1 As1 Cs1 175.56(7) 1_565 . ?
S7 As1 Cs1 72.23(7) . . ?
S6 As1 Cs1 74.56(7) . . ?
S5 As1 Cs2 66.23(8) . 1_565 ?
S1 As1 Cs2 64.93(6) 1_565 1_565 ?
S7 As1 Cs2 88.07(8) . 1_565 ?
S6 As1 Cs2 168.75(7) . 1_565 ?
Cs1 As1 Cs2 112.98(3) . 1_565 ?
S5 As1 Cs4 61.95(8) . 2_466 ?
S1 As1 Cs4 102.64(7) 1_565 2_466 ?
S7 As1 Cs4 144.50(8) . 2_466 ?
S6 As1 Cs4 55.98(7) . 2_466 ?
Cs1 As1 Cs4 74.60(3) . 2_466 ?
Cs2 As1 Cs4 116.66(4) 1_565 2_466 ?
S5 As1 Cs2 55.11(8) . 2_566 ?
S1 As1 Cs2 60.41(7) 1_565 2_566 ?
S7 As1 Cs2 151.57(7) . 2_566 ?
S6 As1 Cs2 105.96(8) . 2_566 ?
Cs1 As1 Cs2 115.22(3) . 2_566 ?
Cs2 As1 Cs2 63.59(4) 1_565 2_566 ?
Cs4 As1 Cs2 57.94(3) 2_466 2_566 ?
S3 As2 S8 108.23(10) . 1_455 ?
S3 As2 S4 110.79(10) . 2_567 ?
S8 As2 S4 111.90(11) 1_455 2_567 ?
S3 As2 S2 112.78(10) . 2_556 ?
S8 As2 S2 111.04(10) 1_455 2_556 ?
S4 As2 S2 102.08(9) 2_567 2_556 ?
S3 As2 Cs3 168.56(7) . 1_455 ?
S8 As2 Cs3 62.81(8) 1_455 1_455 ?
S4 As2 Cs3 79.99(8) 2_567 1_455 ?
S2 As2 Cs3 66.96(7) 2_556 1_455 ?
S3 As2 Cs4 57.35(7) . 2_466 ?
S8 As2 Cs4 63.23(7) 1_455 2_466 ?
S4 As2 Cs4 96.08(7) 2_567 2_466 ?
S2 As2 Cs4 161.68(7) 2_556 2_466 ?
Cs3 As2 Cs4 119.29(3) 1_455 2_466 ?
S3 As2 Cs2 99.30(8) . 1_455 ?
S8 As2 Cs2 64.10(8) 1_455 1_455 ?
S4 As2 Cs2 148.72(7) 2_567 1_455 ?
S2 As2 Cs2 56.61(7) 2_556 1_455 ?
Cs3 As2 Cs2 70.73(4) 1_455 1_455 ?
Cs4 As2 Cs2 107.54(4) 2_466 1_455 ?
S3 As2 Cs1 51.94(7) . . ?
S8 As2 Cs1 131.57(8) 1_455 . ?
S4 As2 Cs1 59.12(7) 2_567 . ?
S2 As2 Cs1 117.38(7) 2_556 . ?
Cs3 As2 Cs1 139.09(3) 1_455 . ?
Cs4 As2 Cs1 70.39(3) 2_466 . ?
Cs2 As2 Cs1 148.35(3) 1_455 . ?
S3 As2 Cs2 49.69(7) . 2_556 ?
S8 As2 Cs2 128.78(8) 1_455 2_556 ?
S4 As2 Cs2 119.12(8) 2_567 2_556 ?
S2 As2 Cs2 63.14(7) 2_556 2_556 ?
Cs3 As2 Cs2 129.13(4) 1_455 2_556 ?
Cs4 As2 Cs2 105.75(5) 2_466 2_556 ?
Cs2 As2 Cs2 74.35(4) 1_455 2_556 ?
Cs1 As2 Cs2 76.00(3) . 2_556 ?
As1 S1 Mn1 90.70(8) 1_545 2_567 ?
As1 S1 Cs1 165.40(10) 1_545 . ?
Mn1 S1 Cs1 102.68(7) 2_567 . ?
As1 S1 Cs2 82.19(7) 1_545 . ?
Mn1 S1 Cs2 171.66(9) 2_567 . ?
Cs1 S1 Cs2 84.88(5) . . ?
As1 S1 Cs2 89.66(8) 1_545 2_556 ?
Mn1 S1 Cs2 103.04(8) 2_567 2_556 ?
Cs1 S1 Cs2 92.94(6) . 2_556 ?
Cs2 S1 Cs2 72.72(6) . 2_556 ?
As1 S1 Cs3 94.10(8) 1_545 . ?
Mn1 S1 Cs3 103.90(8) 2_567 . ?
Cs1 S1 Cs3 77.17(5) . . ?
Cs2 S1 Cs3 81.05(6) . . ?
Cs2 S1 Cs3 152.74(6) 2_556 . ?
As2 S2 Mn1 87.03(8) 2_556 1_544 ?
As2 S2 Cs2 92.60(8) 2_556 2_656 ?
Mn1 S2 Cs2 170.92(9) 1_544 2_656 ?
As2 S2 Cs4 152.96(10) 2_556 1_655 ?
Mn1 S2 Cs4 98.22(7) 1_544 1_655 ?
Cs2 S2 Cs4 86.22(5) 2_656 1_655 ?
As2 S2 Cs3 80.46(7) 2_556 2_656 ?
Mn1 S2 Cs3 89.01(8) 1_544 2_656 ?
Cs2 S2 Cs3 81.99(7) 2_656 2_656 ?
Cs4 S2 Cs3 125.91(7) 1_655 2_656 ?
As2 S2 Cs2 86.45(8) 2_556 . ?
Mn1 S2 Cs2 100.49(8) 1_544 . ?
Cs2 S2 Cs2 88.54(7) 2_656 . ?
Cs4 S2 Cs2 66.52(4) 1_655 . ?
Cs3 S2 Cs2 163.42(7) 2_656 . ?
As2 S3 Cs2 101.39(9) . 2_556 ?
As2 S3 Cs1 98.79(9) . . ?
Cs2 S3 Cs1 102.89(7) 2_556 . ?
As2 S3 Cs4 99.08(9) . . ?
Cs2 S3 Cs4 92.60(6) 2_556 . ?
Cs1 S3 Cs4 153.47(8) . . ?
As2 S3 Cs4 91.88(8) . 2_466 ?
Cs2 S3 Cs4 160.12(7) 2_556 2_466 ?
Cs1 S3 Cs4 89.45(6) . 2_466 ?
Cs4 S3 Cs4 70.52(5) . 2_466 ?
As2 S4 Mn1 87.15(8) 2_567 . ?
As2 S4 Cs1 154.86(11) 2_567 . ?
Mn1 S4 Cs1 88.33(7) . . ?
As2 S4 Cs1 90.44(9) 2_567 2_567 ?
Mn1 S4 Cs1 98.86(7) . 2_567 ?
Cs1 S4 Cs1 114.69(7) . 2_567 ?
As2 S4 Cs3 94.30(8) 2_567 . ?
Mn1 S4 Cs3 149.95(9) . . ?
Cs1 S4 Cs3 77.72(5) . . ?
Cs1 S4 Cs3 111.12(7) 2_567 . ?
As1 S5 Cs1 82.00(9) . . ?
As1 S5 Cs2 95.64(9) . 2_566 ?
Cs1 S5 Cs2 154.09(9) . 2_566 ?
As1 S5 Cs2 81.54(9) . 1_565 ?
Cs1 S5 Cs2 129.95(9) . 1_565 ?
Cs2 S5 Cs2 74.55(6) 2_566 1_565 ?
As1 S5 Cs4 87.52(9) . 2_466 ?
Cs1 S5 Cs4 84.92(6) . 2_466 ?
Cs2 S5 Cs4 69.18(6) 2_566 2_466 ?
Cs2 S5 Cs4 140.77(8) 1_565 2_466 ?
As1 S5 Cs1 173.07(11) . 2_566 ?
Cs1 S5 Cs1 102.67(7) . 2_566 ?
Cs2 S5 Cs1 82.39(6) 2_566 2_566 ?
Cs2 S5 Cs1 91.53(6) 1_565 2_566 ?
Cs4 S5 Cs1 97.92(7) 2_466 2_566 ?
As1 S6 Mn1 87.42(9) . . ?
As1 S6 Cs4 92.74(9) . 2_466 ?
Mn1 S6 Cs4 161.85(9) . 2_466 ?
As1 S6 Cs3 167.44(9) . 2_567 ?
Mn1 S6 Cs3 105.14(8) . 2_567 ?
Cs4 S6 Cs3 75.43(6) 2_466 2_567 ?
As1 S6 Cs1 72.90(7) . . ?
Mn1 S6 Cs1 79.90(7) . . ?
Cs4 S6 Cs1 82.80(6) 2_466 . ?
Cs3 S6 Cs1 109.09(6) 2_567 . ?
As1 S7 Mn1 89.37(9) . . ?
As1 S7 Cs3 165.73(11) . 2_667 ?
Mn1 S7 Cs3 93.06(8) . 2_667 ?
As1 S7 Cs3 97.16(8) . 1_565 ?
Mn1 S7 Cs3 97.43(8) . 1_565 ?
Cs3 S7 Cs3 96.46(7) 2_667 1_565 ?
As1 S7 Cs1 74.86(8) . . ?
Mn1 S7 Cs1 82.42(7) . . ?
Cs3 S7 Cs1 91.51(6) 2_667 . ?
Cs3 S7 Cs1 172.02(7) 1_565 . ?
As2 S8 Cs1 162.42(11) 1_655 . ?
As2 S8 Cs3 84.82(8) 1_655 . ?
Cs1 S8 Cs3 80.68(5) . . ?
As2 S8 Cs4 85.66(8) 1_655 2_566 ?
Cs1 S8 Cs4 111.83(7) . 2_566 ?
Cs3 S8 Cs4 149.57(8) . 2_566 ?
As2 S8 Cs3 94.37(9) 1_655 2_667 ?
Cs1 S8 Cs3 93.11(6) . 2_667 ?
Cs3 S8 Cs3 80.90(7) . 2_667 ?
Cs4 S8 Cs3 71.09(7) 2_566 2_667 ?
As2 S8 Cs2 85.70(9) 1_655 . ?
Cs1 S8 Cs2 82.12(6) . . ?
Cs3 S8 Cs2 80.29(7) . . ?
Cs4 S8 Cs2 127.65(8) 2_566 . ?
Cs3 S8 Cs2 161.11(8) 2_667 . ?
As2 S8 Cs4 86.93(8) 1_655 1_655 ?
Cs1 S8 Cs4 99.04(6) . 1_655 ?
Cs3 S8 Cs4 144.11(8) . 1_655 ?
Cs4 S8 Cs4 63.76(5) 2_566 1_655 ?
Cs3 S8 Cs4 134.61(8) 2_667 1_655 ?
Cs2 S8 Cs4 64.28(5) . 1_655 ?
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
Cs1 S3 3.453(3) . ?
Cs1 S8 3.509(3) . ?
Cs1 S4 3.545(3) . ?
Cs1 S5 3.556(3) . ?
Cs1 S1 3.576(3) . ?
Cs1 S4 3.719(3) 2_567 ?
Cs1 S5 3.785(3) 2_566 ?
Cs1 S7 3.835(3) . ?
Cs1 As1 3.887(2) . ?
Cs1 S6 3.920(3) . ?
Cs1 As2 4.334(2) . ?
Cs1 Mn1 4.370(2) . ?
Cs2 S3 3.379(3) 2_556 ?
Cs2 S5 3.592(3) 2_566 ?
Cs2 S2 3.594(3) 2_656 ?
Cs2 S1 3.627(3) . ?
Cs2 S5 3.671(3) 1_545 ?
Cs2 S1 3.790(3) 2_556 ?
Cs2 S8 3.879(3) . ?
Cs2 S2 3.883(3) . ?
Cs2 As1 3.9677(19) 1_545 ?
Cs2 Cs4 4.1512(18) 1_655 ?
Cs2 As2 4.300(2) 1_655 ?
Cs2 As2 4.344(2) 2_556 ?
Cs3 S7 3.577(3) 2_667 ?
Cs3 S8 3.604(3) . ?
Cs3 S6 3.680(3) 2_567 ?
Cs3 S7 3.684(3) 1_545 ?
Cs3 S2 3.765(3) 2_656 ?
Cs3 S4 3.789(3) . ?
Cs3 S1 3.802(3) . ?
Cs3 S8 3.803(3) 2_667 ?
Cs3 As2 4.035(2) 1_655 ?
Cs3 Cs4 4.390(3) 1_656 ?
Cs3 Cs3 4.808(3) 2_667 ?
Cs4 S6 3.492(3) 2_466 ?
Cs4 S3 3.496(3) . ?
Cs4 S3 3.527(3) 2_466 ?
Cs4 S2 3.680(3) 1_455 ?
Cs4 S5 3.718(3) 2_466 ?
Cs4 S8 3.749(3) 2_566 ?
Cs4 S8 3.923(4) 1_455 ?
Cs4 Cs4 4.055(2) 2_466 ?
Cs4 Cs2 4.1511(18) 1_455 ?
Cs4 As2 4.187(2) 2_466 ?
Cs4 As1 4.208(2) 2_466 ?
Cs4 Cs3 4.390(3) 1_454 ?
Mn1 S1 2.649(3) 2_567 ?
Mn1 S2 2.659(3) 1_566 ?
Mn1 S4 2.661(3) . ?
Mn1 S7 2.663(3) . ?
Mn1 S6 2.739(3) . ?
As1 S5 2.139(3) . ?
As1 S1 2.175(3) 1_565 ?
As1 S7 2.187(3) . ?
As1 S6 2.188(2) . ?
As1 Cs2 3.9677(19) 1_565 ?
As1 Cs4 4.208(2) 2_466 ?
As1 Cs2 4.358(2) 2_566 ?
As2 S3 2.144(3) . ?
As2 S8 2.169(3) 1_455 ?
As2 S4 2.196(2) 2_567 ?
As2 S2 2.204(3) 2_556 ?
As2 Cs3 4.035(2) 1_455 ?
As2 Cs4 4.187(2) 2_466 ?
As2 Cs2 4.300(2) 1_455 ?
As2 Cs2 4.344(2) 2_556 ?
S1 As1 2.175(3) 1_545 ?
S1 Mn1 2.648(3) 2_567 ?
S1 Cs2 3.790(3) 2_556 ?
S2 As2 2.204(3) 2_556 ?
S2 Mn1 2.659(3) 1_544 ?
S2 Cs2 3.594(3) 2_656 ?
S2 Cs4 3.680(3) 1_655 ?
S2 Cs3 3.766(3) 2_656 ?
S3 Cs2 3.379(3) 2_556 ?
S3 Cs4 3.527(3) 2_466 ?
S4 As2 2.196(2) 2_567 ?
S4 Cs1 3.719(3) 2_567 ?
S5 Cs2 3.592(3) 2_566 ?
S5 Cs2 3.671(3) 1_565 ?
S5 Cs4 3.718(3) 2_466 ?
S5 Cs1 3.785(3) 2_566 ?
S6 Cs4 3.492(3) 2_466 ?
S6 Cs3 3.680(3) 2_567 ?
S7 Cs3 3.577(3) 2_667 ?
S7 Cs3 3.684(3) 1_565 ?
S8 As2 2.169(3) 1_655 ?
S8 Cs4 3.749(3) 2_566 ?
S8 Cs3 3.803(3) 2_667 ?
S8 Cs4 3.923(4) 1_655 ?
