#------------------------------------------------------------------------------
#$Date: 2021-02-27 12:51:00 +0200 (Sat, 27 Feb 2021) $
#$Revision: 262308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560713.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_1560713
loop_
_publ_author_name
'Mesbah, Adel'
'Prakash, Jai'
'Beard, Jessica C.'
'Malliakas, Christos D.'
'Lebègue, Sébastien'
'Ibers, James A.'
_publ_section_title
;
 Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12
 (x = 0 and 0.5), and crystal structure and spectroscopy of
 Sr4Th2.78Cu4S12
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              30
_journal_page_last               35
_journal_paper_doi               10.1016/j.jssc.2018.08.025
_journal_volume                  268
_journal_year                    2018
_chemical_formula_moiety         '0.5(Cu8 S24 Sr8 Th6)'
_chemical_formula_sum            'Cu4 S12 Sr4 Th3'
_chemical_formula_weight         1685.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2292(3)
_cell_length_b                   11.5252(4)
_cell_length_c                   11.1483(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.580
_cell_measurement_theta_min      2.542
_cell_volume                     1057.34(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.542
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.110
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0706 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.5919. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.294
_exptl_crystal_description       needle
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.639
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.450
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       0.00079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0225P)²+10.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2830
_reflns_number_total             3268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Sr4Cu4Th3S12_SUMP.CIF
_cod_data_source_block           mo_p8_0m_th_vacancies
_cod_database_code               1560713
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.024
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.49(3)
 0.51(3)
2. Others
 0.5*[Sof(Th1)]+1*[Sof(Th2)]+0.5*[Sof(Th3)]=1.5 with esd of 0.0001
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.000000 0.43446(7) 0.0104(3) 0.0143(2) Uani 0.918(3) 2 d S T P . .
Th2 Th -0.24978(5) 0.06551(7) -0.00816(6) 0.0083(2) Uani 0.700(2) 1 d . . . . .
Th3 Th 0.500000 0.43328(13) 0.0112(6) 0.0275(4) Uani 0.681(3) 2 d S T P . .
Sr1 Sr 0.500000 0.24407(16) 0.68529(19) 0.0118(4) Uani 1 2 d S T P . .
Sr2 Sr 0.24921(11) 0.74430(14) 0.81959(16) 0.0108(3) Uani 1 1 d . . . . .
Sr3 Sr 0.000000 0.24442(16) 0.68264(19) 0.0119(4) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.0376(2) 0.2569(3) 0.0137(5) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.0394(2) 0.2566(3) 0.0139(5) Uani 1 2 d S T P . .
Cu3 Cu 0.75119(15) 0.46336(19) 0.7462(2) 0.0120(5) Uani 1 1 d . . . . .
S1 S 1.000000 0.5554(4) 0.7832(6) 0.0108(10) Uani 1 2 d S T P . .
S2 S 0.7562(3) 0.3071(4) 0.8848(5) 0.0116(8) Uani 1 1 d . . . . .
S3 S 0.000000 0.1111(4) 0.4545(5) 0.0101(9) Uani 1 2 d S T P . .
S4 S 0.500000 0.1875(4) 0.1137(7) 0.0161(11) Uani 1 2 d S T P . .
S5 S 0.7443(4) 0.3922(4) 0.5541(5) 0.0163(9) Uani 1 1 d . . . . .
S6 S 0.500000 0.1099(4) 0.4548(5) 0.0100(9) Uani 1 2 d S T P . .
S7 S 0.2492(3) -0.0570(4) 0.2267(6) 0.0173(10) Uani 1 1 d . . . . .
S8 S 0.500000 0.5561(4) 0.7725(6) 0.0122(11) Uani 1 2 d S T P . .
S9 S 0.000000 0.1907(5) 0.1126(6) 0.0155(11) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
Cu3 Th1 Th3 124.78(17) 4_654 1_455
Cu3 Th1 Th3 125.63(16) 3_464 1_455
Cu3 Th1 Th3 55.50(11) 1_454 1_455
Cu3 Th1 Th3 54.30(10) 2_564 1_455
Cu3 Th1 Cu3 71.33(9) 3_464 2_564
Cu3 Th1 Cu3 104.130(12) 3_464 4_654
Cu3 Th1 Cu3 155.07(3) 2_564 4_654
Cu3 Th1 Cu3 155.07(3) 3_464 1_454
Cu3 Th1 Cu3 104.130(12) 2_564 1_454
Cu3 Th1 Cu3 69.27(9) 1_454 4_654
S1 Th1 Th3 90.20(12) 1_454 1_455
S1 Th1 Cu3 40.46(7) 1_454 1_454
S1 Th1 Cu3 119.31(9) 1_454 2_564
S1 Th1 Cu3 40.46(7) 1_454 4_654
S1 Th1 Cu3 119.31(9) 1_454 3_464
S1 Th1 S8 149.06(12) 1_454 2_564
S1 Th1 S9 140.89(19) 1_454 .
S2 Th1 Th3 134.63(15) 4_654 1_455
S2 Th1 Th3 45.26(11) 1_454 1_455
S2 Th1 Cu3 97.17(9) 1_454 2_564
S2 Th1 Cu3 160.87(16) 1_454 3_464
S2 Th1 Cu3 97.17(9) 4_654 3_464
S2 Th1 Cu3 92.63(15) 4_654 1_454
S2 Th1 Cu3 41.11(11) 1_454 1_454
S2 Th1 Cu3 41.11(11) 4_654 4_654
S2 Th1 Cu3 160.87(16) 4_654 2_564
S2 Th1 Cu3 92.63(14) 1_454 4_654
S2 Th1 S1 79.50(15) 4_654 1_454
S2 Th1 S1 79.50(15) 1_454 1_454
S2 Th1 S2 89.37(17) 1_454 4_654
S2 Th1 S5 87.07(12) 4_654 3_464
S2 Th1 S5 158.75(19) 1_454 3_464
S2 Th1 S5 87.07(12) 1_454 2_564
S2 Th1 S5 158.75(19) 4_654 2_564
S2 Th1 S8 120.64(14) 4_654 2_564
S2 Th1 S8 120.64(14) 1_454 2_564
S2 Th1 S9 73.02(10) 1_454 .
S2 Th1 S9 73.02(10) 4_654 .
S5 Th1 Th3 134.51(9) 3_464 1_455
S5 Th1 Th3 45.80(8) 2_564 1_455
S5 Th1 Cu3 71.14(12) 3_464 4_654
S5 Th1 Cu3 118.13(14) 3_464 1_454
S5 Th1 Cu3 118.13(14) 2_564 4_654
S5 Th1 Cu3 92.94(13) 3_464 2_564
S5 Th1 Cu3 92.94(13) 2_564 3_464
S5 Th1 Cu3 40.20(13) 2_564 2_564
S5 Th1 Cu3 71.14(12) 2_564 1_454
S5 Th1 Cu3 40.20(13) 3_464 3_464
S5 Th1 S1 79.25(15) 3_464 1_454
S5 Th1 S1 79.25(15) 2_564 1_454
S5 Th1 S5 88.71(16) 3_464 2_564
S5 Th1 S8 78.77(15) 2_564 2_564
S5 Th1 S8 78.77(15) 3_464 2_564
S5 Th1 S9 125.46(14) 2_564 .
S5 Th1 S9 125.46(14) 3_464 .
S8 Th1 Th3 89.89(14) 2_564 1_455
S8 Th1 Cu3 144.45(5) 2_564 4_654
S8 Th1 Cu3 41.12(7) 2_564 3_464
S8 Th1 Cu3 144.45(5) 2_564 1_454
S8 Th1 Cu3 41.12(7) 2_564 2_564
S8 Th1 S9 70.04(17) 2_564 .
S9 Th1 Th3 89.78(5) . 1_455
S9 Th1 Cu3 113.14(12) . 1_454
S9 Th1 Cu3 91.66(13) . 2_564
S9 Th1 Cu3 113.14(12) . 4_654
S9 Th1 Cu3 91.66(13) . 3_464
Cu1 Th2 Th2 54.45(3) 2_554 4
Cu1 Th2 Th2 124.71(3) 1_455 4
Cu1 Th2 Cu1 155.04(3) 2_554 1_455
Cu1 Th2 Cu2 71.05(5) 2_554 2_454
Cu1 Th2 Cu2 104.28(3) 2_554 .
Cu2 Th2 Th2 55.29(3) . 4
Cu2 Th2 Th2 125.49(3) 2_454 4
Cu2 Th2 Cu1 104.09(3) 2_454 1_455
Cu2 Th2 Cu1 69.42(5) . 1_455
Cu2 Th2 Cu2 155.07(3) 2_454 .
S2 Th2 Th2 89.07(5) 1_454 4
S2 Th2 Cu1 114.38(10) 1_454 1_455
S2 Th2 Cu1 90.45(11) 1_454 2_554
S2 Th2 Cu2 91.80(11) 1_454 2_454
S2 Th2 Cu2 112.93(10) 1_454 .
S3 Th2 Th2 134.75(7) 2_454 4
S3 Th2 Cu1 94.01(10) 2_454 2_554
S3 Th2 Cu1 69.74(11) 2_454 1_455
S3 Th2 Cu2 117.34(11) 2_454 .
S3 Th2 Cu2 41.31(11) 2_454 2_454
S3 Th2 S2 126.50(11) 2_454 1_454
S3 Th2 S7 80.36(13) 2_454 3_454
S3 Th2 S7 78.24(13) 2_454 4
S4 Th2 Th2 136.48(9) 1_455 4
S4 Th2 Cu1 160.50(16) 1_455 2_554
S4 Th2 Cu1 40.54(14) 1_455 1_455
S4 Th2 Cu2 93.61(14) 1_455 .
S4 Th2 Cu2 95.83(11) 1_455 2_454
S4 Th2 S2 75.23(12) 1_455 1_454
S4 Th2 S3 84.39(12) 1_455 2_454
S4 Th2 S6 157.42(17) 1_455 2_554
S4 Th2 S7 79.34(17) 1_455 4
S4 Th2 S7 119.51(16) 1_455 3_454
S4 Th2 S9 92.65(16) 1_455 .
S6 Th2 Th2 45.11(7) 2_554 4
S6 Th2 Cu1 117.14(11) 2_554 1_455
S6 Th2 Cu1 41.51(12) 2_554 2_554
S6 Th2 Cu2 93.92(10) 2_554 2_454
S6 Th2 Cu2 69.89(11) 2_554 .
S6 Th2 S2 124.79(11) 2_554 1_454
S6 Th2 S3 89.64(12) 2_554 2_454
S6 Th2 S7 78.13(13) 2_554 4
S6 Th2 S7 80.63(13) 2_554 3_454
S7 Th2 Th2 89.91(5) 4 4
S7 Th2 Th2 90.16(5) 3_454 4
S7 Th2 Cu1 41.41(7) 3_454 2_554
S7 Th2 Cu1 119.44(9) 4 2_554
S7 Th2 Cu1 40.48(7) 4 1_455
S7 Th2 Cu1 144.32(6) 3_454 1_455
S7 Th2 Cu2 144.70(6) 3_454 .
S7 Th2 Cu2 41.24(7) 3_454 2_454
S7 Th2 Cu2 40.51(7) 4 .
S7 Th2 Cu2 119.34(9) 4 2_454
S7 Th2 S2 68.72(15) 3_454 1_454
S7 Th2 S2 141.52(15) 4 1_454
S7 Th2 S7 149.76(7) 3_454 4
S9 Th2 Th2 43.84(9) . 4
S9 Th2 Cu1 93.98(14) . 1_455
S9 Th2 Cu1 95.79(11) . 2_554
S9 Th2 Cu2 40.98(14) . .
S9 Th2 Cu2 160.19(16) . 2_454
S9 Th2 S2 73.08(12) . 1_454
S9 Th2 S3 158.03(17) . 2_454
S9 Th2 S6 84.80(12) . 2_554
S9 Th2 S7 79.82(17) . 4
S9 Th2 S7 119.42(16) . 3_454
Cu3 Th3 Th1 125.46(19) 3_464 1_655
Cu3 Th3 Th1 124.7(2) 4_654 1_655
Cu3 Th3 Th1 55.06(9) 1_554 1_655
Cu3 Th3 Th1 54.60(8) 2_664 1_655
Cu3 Th3 Cu3 103.998(19) 3_464 4_654
Cu3 Th3 Cu3 154.62(6) 2_664 4_654
Cu3 Th3 Cu3 103.998(19) 2_664 1_554
Cu3 Th3 Cu3 69.60(13) 4_654 1_554
Cu3 Th3 Cu3 70.85(13) 2_664 3_464
Cu3 Th3 Cu3 154.62(6) 3_464 1_554
S1 Th3 Th1 90.11(14) 2_664 1_655
S1 Th3 Cu3 144.16(7) 2_664 4_654
S1 Th3 Cu3 40.92(9) 2_664 3_464
S1 Th3 Cu3 144.16(7) 2_664 1_554
S1 Th3 Cu3 40.92(9) 2_664 2_664
S1 Th3 S4 70.5(2) 2_664 .
S2 Th3 Th1 136.21(19) 4_654 1_655
S2 Th3 Th1 43.89(9) 1_554 1_655
S2 Th3 Cu3 96.15(11) 1_554 2_664
S2 Th3 Cu3 96.15(11) 4_654 3_464
S2 Th3 Cu3 40.78(13) 4_654 4_654
S2 Th3 Cu3 93.8(2) 4_654 1_554
S2 Th3 Cu3 40.78(13) 1_554 1_554
S2 Th3 Cu3 93.8(2) 1_554 4_654
S2 Th3 Cu3 160.6(2) 1_554 3_464
S2 Th3 Cu3 160.6(2) 4_654 2_664
S2 Th3 S1 120.20(17) 1_554 2_664
S2 Th3 S1 120.20(17) 4_654 2_664
S2 Th3 S2 92.3(2) 4_654 1_554
S2 Th3 S4 73.69(10) 4_654 .
S2 Th3 S4 73.69(10) 1_554 .
S2 Th3 S5 84.42(12) 4_654 3_464
S2 Th3 S5 84.42(12) 1_554 2_664
S2 Th3 S5 158.7(3) 4_654 2_664
S2 Th3 S5 158.7(3) 1_554 3_464
S2 Th3 S8 78.9(2) 1_554 1_554
S2 Th3 S8 78.9(2) 4_654 1_554
S4 Th3 Th1 90.22(5) . 1_655
S4 Th3 Cu3 92.01(18) . 2_664
S4 Th3 Cu3 113.20(14) . 1_554
S4 Th3 Cu3 92.01(18) . 3_464
S4 Th3 Cu3 113.20(14) . 4_654
S5 Th3 Th1 135.35(10) 3_464 1_655
S5 Th3 Th1 44.34(8) 2_664 1_655
S5 Th3 Cu3 93.63(16) 3_464 2_664
S5 Th3 Cu3 118.29(17) 3_464 1_554
S5 Th3 Cu3 70.11(13) 2_664 1_554
S5 Th3 Cu3 93.63(16) 2_664 3_464
S5 Th3 Cu3 118.29(17) 2_664 4_654
S5 Th3 Cu3 70.11(13) 3_464 4_654
S5 Th3 Cu3 40.22(13) 2_664 2_664
S5 Th3 Cu3 40.22(13) 3_464 3_464
S5 Th3 S1 78.98(18) 3_464 2_664
S5 Th3 S1 78.98(18) 2_664 2_664
S5 Th3 S4 124.87(17) 3_464 .
S5 Th3 S4 124.87(17) 2_664 .
S5 Th3 S5 91.01(16) 2_664 3_464
S5 Th3 S8 79.79(14) 2_664 1_554
S5 Th3 S8 79.79(14) 3_464 1_554
S8 Th3 Th1 89.80(12) 1_554 1_655
S8 Th3 Cu3 40.10(10) 1_554 1_554
S8 Th3 Cu3 119.77(8) 1_554 2_664
S8 Th3 Cu3 40.10(10) 1_554 4_654
S8 Th3 Cu3 119.77(8) 1_554 3_464
S8 Th3 S1 149.52(14) 1_554 2_664
S8 Th3 S4 140.0(3) 1_554 .
Sr3 Sr1 Sr3 179.17(5) 1_655 .
Cu2 Sr1 Sr3 90.15(3) 2 .
Cu2 Sr1 Sr3 90.15(3) 2 1_655
Cu3 Sr1 Sr3 51.75(4) 4_655 .
Cu3 Sr1 Sr3 128.36(5) 4_655 1_655
Cu3 Sr1 Sr3 128.36(5) . .
Cu3 Sr1 Sr3 51.75(4) . 1_655
Cu3 Sr1 Cu2 133.49(7) 4_655 2
Cu3 Sr1 Cu2 133.49(7) . 2
Cu3 Sr1 Cu3 76.61(7) . 4_655
S2 Sr1 Sr3 48.35(9) 4_655 .
S2 Sr1 Sr3 132.40(9) . .
S2 Sr1 Sr3 132.40(9) 4_655 1_655
S2 Sr1 Sr3 48.35(9) . 1_655
S2 Sr1 Cu2 93.28(10) . 2
S2 Sr1 Cu2 93.28(10) 4_655 2
S2 Sr1 Cu3 95.52(10) 4_655 .
S2 Sr1 Cu3 42.81(9) . .
S2 Sr1 Cu3 42.81(9) 4_655 4_655
S2 Sr1 Cu3 95.52(10) . 4_655
S2 Sr1 S2 84.04(17) 4_655 .
S5 Sr1 Sr3 131.49(9) 4_655 1_655
S5 Sr1 Sr3 47.89(8) . 1_655
S5 Sr1 Sr3 47.89(8) 4_655 .
S5 Sr1 Sr3 131.49(9) . .
S5 Sr1 Cu2 131.66(9) . 2
S5 Sr1 Cu2 131.66(9) 4_655 2
S5 Sr1 Cu3 41.99(12) . .
S5 Sr1 Cu3 94.76(10) . 4_655
S5 Sr1 Cu3 94.76(10) 4_655 .
S5 Sr1 Cu3 41.99(12) 4_655 4_655
S5 Sr1 S2 76.45(14) . .
S5 Sr1 S2 131.16(14) 4_655 .
S5 Sr1 S2 76.45(14) 4_655 4_655
S5 Sr1 S2 131.16(14) . 4_655
S5 Sr1 S5 83.60(16) . 4_655
S6 Sr1 Sr3 89.67(3) . 1_655
S6 Sr1 Sr3 89.67(3) . .
S6 Sr1 Cu2 72.64(12) . 2
S6 Sr1 Cu3 124.43(9) . 4_655
S6 Sr1 Cu3 124.42(9) . .
S6 Sr1 S2 136.39(8) . .
S6 Sr1 S2 136.39(8) . 4_655
S6 Sr1 S5 82.89(15) . .
S6 Sr1 S5 82.89(15) . 4_655
S6 Sr1 S7 76.23(14) . 2
S6 Sr1 S7 76.23(14) . 3
S7 Sr1 Sr3 47.22(8) 3 1_655
S7 Sr1 Sr3 133.06(9) 3 .
S7 Sr1 Sr3 47.22(8) 2 .
S7 Sr1 Sr3 133.06(9) 2 1_655
S7 Sr1 Cu2 42.95(8) 3 2
S7 Sr1 Cu2 42.95(8) 2 2
S7 Sr1 Cu3 95.13(8) 3 .
S7 Sr1 Cu3 158.99(15) 3 4_655
S7 Sr1 Cu3 95.13(8) 2 4_655
S7 Sr1 Cu3 158.99(15) 2 .
S7 Sr1 S2 66.49(13) 2 4_655
S7 Sr1 S2 120.86(16) 3 4_655
S7 Sr1 S2 66.49(13) 3 .
S7 Sr1 S2 120.86(16) 2 .
S7 Sr1 S5 91.47(11) 2 4_655
S7 Sr1 S5 159.00(18) 3 4_655
S7 Sr1 S5 91.47(11) 3 .
S7 Sr1 S5 159.00(18) 2 .
S7 Sr1 S7 85.84(16) 2 3
Sr2 Sr2 Sr2 180.0 4 4_655
Cu1 Sr2 Sr2 51.82(3) 2_565 4
Cu1 Sr2 Sr2 128.18(3) 2_565 4_655
Cu1 Sr2 Cu3 133.02(7) 2_565 4_655
Cu2 Sr2 Sr2 128.55(3) 2_565 4
Cu2 Sr2 Sr2 51.45(3) 2_565 4_655
Cu2 Sr2 Cu1 76.72(6) 2_565 2_565
Cu2 Sr2 Cu3 132.74(7) 2_565 4_655
Cu3 Sr2 Sr2 89.94(3) 4_655 4
Cu3 Sr2 Sr2 90.06(3) 4_655 4_655
S1 Sr2 Sr2 132.80(7) 1_455 4_655
S1 Sr2 Sr2 47.20(7) 1_455 4
S1 Sr2 Cu1 95.63(8) 1_455 2_565
S1 Sr2 Cu2 159.70(15) 1_455 2_565
S1 Sr2 Cu3 42.86(7) 1_455 4_655
S1 Sr2 S3 156.99(17) 1_455 2_565
S1 Sr2 S4 69.06(13) 1_455 2_565
S1 Sr2 S5 74.59(15) 1_455 3_465
S1 Sr2 S6 90.41(11) 1_455 2_565
S1 Sr2 S8 85.61(12) 1_455 .
S1 Sr2 S9 120.83(18) 1_455 2_565
S3 Sr2 Sr2 132.59(7) 2_565 4
S3 Sr2 Sr2 47.41(7) 2_565 4_655
S3 Sr2 Cu1 96.21(9) 2_565 2_565
S3 Sr2 Cu2 43.22(11) 2_565 2_565
S3 Sr2 Cu3 130.65(9) 2_565 4_655
S3 Sr2 S4 131.15(14) 2_565 2_565
S3 Sr2 S5 82.43(14) 2_565 3_465
S3 Sr2 S6 84.84(12) 2_565 2_565
S3 Sr2 S9 77.89(14) 2_565 2_565
S4 Sr2 Sr2 49.79(9) 2_565 4
S4 Sr2 Sr2 130.21(9) 2_565 4_655
S4 Sr2 Cu1 42.40(11) 2_565 2_565
S4 Sr2 Cu2 93.61(10) 2_565 2_565
S4 Sr2 Cu3 93.57(12) 2_565 4_655
S4 Sr2 S9 80.61(16) 2_565 2_565
S5 Sr2 Sr2 90.76(6) 3_465 4_655
S5 Sr2 Sr2 89.24(6) 3_465 4
S5 Sr2 Cu1 124.24(10) 3_465 2_565
S5 Sr2 Cu2 125.31(10) 3_465 2_565
S5 Sr2 Cu3 73.14(10) 3_465 4_655
S5 Sr2 S4 137.56(10) 3_465 2_565
S5 Sr2 S9 138.63(11) 3_465 2_565
S6 Sr2 Sr2 47.75(7) 2_565 4
S6 Sr2 Sr2 132.25(7) 2_565 4_655
S6 Sr2 Cu1 43.20(11) 2_565 2_565
S6 Sr2 Cu2 96.25(9) 2_565 2_565
S6 Sr2 Cu3 130.89(9) 2_565 4_655
S6 Sr2 S4 77.68(14) 2_565 2_565
S6 Sr2 S5 81.47(13) 2_565 3_465
S6 Sr2 S9 131.62(14) 2_565 2_565
S8 Sr2 Sr2 47.23(7) . 4_655
S8 Sr2 Sr2 132.77(7) . 4
S8 Sr2 Cu1 157.49(15) . 2_565
S8 Sr2 Cu2 94.44(8) . 2_565
S8 Sr2 Cu3 42.83(7) . 4_655
S8 Sr2 S3 90.90(10) . 2_565
S8 Sr2 S4 119.35(17) . 2_565
S8 Sr2 S5 77.82(15) . 3_465
S8 Sr2 S6 159.24(17) . 2_565
S8 Sr2 S9 66.59(14) . 2_565
S9 Sr2 Sr2 130.39(9) 2_565 4
S9 Sr2 Sr2 49.61(9) 2_565 4_655
S9 Sr2 Cu1 94.01(10) 2_565 2_565
S9 Sr2 Cu2 42.75(11) 2_565 2_565
S9 Sr2 Cu3 92.94(12) 2_565 4_655
Sr1 Sr3 Sr1 179.17(5) 1_455 .
Cu1 Sr3 Sr1 89.85(3) 2 1_455
Cu1 Sr3 Sr1 89.85(3) 2 .
Cu3 Sr3 Sr1 127.94(5) 4_655 1_455
Cu3 Sr3 Sr1 51.95(4) 1_455 1_455
Cu3 Sr3 Sr1 51.95(4) 4_655 .
Cu3 Sr3 Sr1 127.94(5) 1_455 .
Cu3 Sr3 Cu1 133.04(7) 1_455 2
Cu3 Sr3 Cu1 133.04(7) 4_655 2
Cu3 Sr3 Cu3 75.99(7) 4_655 1_455
S2 Sr3 Sr1 129.91(10) 1_455 .
S2 Sr3 Sr1 129.91(10) 4_655 1_455
S2 Sr3 Sr1 49.34(9) 1_455 1_455
S2 Sr3 Sr1 49.34(9) 4_655 .
S2 Sr3 Cu1 92.66(10) 1_455 2
S2 Sr3 Cu1 92.66(10) 4_655 2
S2 Sr3 Cu3 43.14(9) 1_455 1_455
S2 Sr3 Cu3 93.81(10) 1_455 4_655
S2 Sr3 Cu3 43.14(9) 4_655 4_655
S2 Sr3 Cu3 93.81(10) 4_655 1_455
S2 Sr3 S2 80.57(18) 4_655 1_455
S3 Sr3 Sr1 90.32(3) . .
S3 Sr3 Sr1 90.32(3) . 1_455
S3 Sr3 Cu1 73.15(12) . 2
S3 Sr3 Cu3 125.09(9) . 4_655
S3 Sr3 Cu3 125.09(9) . 1_455
S3 Sr3 S2 137.92(9) . 1_455
S3 Sr3 S2 137.92(9) . 4_655
S3 Sr3 S5 83.51(15) . 1_455
S3 Sr3 S5 83.51(15) . 4_655
S3 Sr3 S7 76.69(14) . 3_455
S3 Sr3 S7 76.69(14) . 2
S5 Sr3 Sr1 133.70(9) 1_455 .
S5 Sr3 Sr1 133.70(9) 4_655 1_455
S5 Sr3 Sr1 46.92(8) 4_655 .
S5 Sr3 Sr1 46.92(8) 1_455 1_455
S5 Sr3 Cu1 130.87(9) 4_655 2
S5 Sr3 Cu1 130.87(9) 1_455 2
S5 Sr3 Cu3 95.79(11) 4_655 1_455
S5 Sr3 Cu3 41.84(12) 4_655 4_655
S5 Sr3 Cu3 95.79(11) 1_455 4_655
S5 Sr3 Cu3 41.84(12) 1_455 1_455
S5 Sr3 S2 130.89(14) 1_455 4_655
S5 Sr3 S2 76.48(14) 4_655 4_655
S5 Sr3 S2 76.48(14) 1_455 1_455
S5 Sr3 S2 130.89(14) 4_655 1_455
S5 Sr3 S5 86.78(16) 4_655 1_455
S7 Sr3 Sr1 132.82(9) 2 1_455
S7 Sr3 Sr1 46.89(8) 3_455 1_455
S7 Sr3 Sr1 132.82(9) 3_455 .
S7 Sr3 Sr1 46.89(8) 2 .
S7 Sr3 Cu1 42.99(8) 3_455 2
S7 Sr3 Cu1 42.99(8) 2 2
S7 Sr3 Cu3 157.87(15) 2 1_455
S7 Sr3 Cu3 95.00(8) 2 4_655
S7 Sr3 Cu3 95.00(8) 3_455 1_455
S7 Sr3 Cu3 157.87(15) 3_455 4_655
S7 Sr3 S2 66.90(13) 2 4_655
S7 Sr3 S2 119.28(16) 2 1_455
S7 Sr3 S2 66.90(13) 3_455 1_455
S7 Sr3 S2 119.28(16) 3_455 4_655
S7 Sr3 S5 160.19(18) 2 1_455
S7 Sr3 S5 90.25(11) 3_455 1_455
S7 Sr3 S5 160.19(18) 3_455 4_655
S7 Sr3 S5 90.25(11) 2 4_655
S7 Sr3 S7 85.94(15) 3_455 2
Th2 Cu1 Th2 165.10(8) 2 4
Th2 Cu1 Th2 165.10(8) 3 1_655
Th2 Cu1 Th2 69.42(6) 4 1_655
Th2 Cu1 Th2 107.710(16) 3 4
Th2 Cu1 Th2 107.710(16) 2 1_655
Th2 Cu1 Th2 71.11(6) 2 3
Sr2 Cu1 Th2 74.89(5) 2_564 3
Sr2 Cu1 Th2 75.69(5) 2_564 4
Sr2 Cu1 Th2 117.27(9) 2_564 2
Sr2 Cu1 Th2 117.27(9) 3_564 3
Sr2 Cu1 Th2 74.89(5) 3_564 2
Sr2 Cu1 Th2 117.17(9) 2_564 1_655
Sr2 Cu1 Th2 75.69(5) 3_564 1_655
Sr2 Cu1 Th2 117.17(9) 3_564 4
Sr2 Cu1 Sr2 76.35(7) 3_564 2_564
Sr2 Cu1 Sr3 141.81(3) 3_564 2_554
Sr2 Cu1 Sr3 141.81(3) 2_564 2_554
Sr3 Cu1 Th2 83.35(7) 2_554 1_655
Sr3 Cu1 Th2 81.78(6) 2_554 3
Sr3 Cu1 Th2 81.78(6) 2_554 2
Sr3 Cu1 Th2 83.35(7) 2_554 4
S4 Cu1 Th2 138.57(9) . 3
S4 Cu1 Th2 51.69(11) . 4
S4 Cu1 Th2 51.69(11) . 1_655
S4 Cu1 Th2 138.57(9) . 2
S4 Cu1 Sr2 65.59(13) . 2_564
S4 Cu1 Sr2 65.59(13) . 3_564
S4 Cu1 Sr3 122.96(18) . 2_554
S4 Cu1 S6 112.1(2) . .
S4 Cu1 S7 104.03(17) . 4_655
S4 Cu1 S7 104.03(17) . .
S6 Cu1 Th2 54.95(10) . 3
S6 Cu1 Th2 137.16(8) . 4
S6 Cu1 Th2 54.95(10) . 2
S6 Cu1 Th2 137.16(8) . 1_655
S6 Cu1 Sr2 62.33(10) . 3_564
S6 Cu1 Sr2 62.33(10) . 2_564
S6 Cu1 Sr3 124.97(16) . 2_554
S6 Cu1 S7 107.28(18) . 4_655
S6 Cu1 S7 107.28(18) . .
S7 Cu1 Th2 117.34(17) . 2
S7 Cu1 Th2 114.99(18) 4_655 4
S7 Cu1 Th2 117.34(17) 4_655 3
S7 Cu1 Th2 54.97(16) 4_655 1_655
S7 Cu1 Th2 56.05(17) 4_655 2
S7 Cu1 Th2 56.05(17) . 3
S7 Cu1 Th2 54.97(16) . 4
S7 Cu1 Th2 114.99(18) . 1_655
S7 Cu1 Sr2 80.76(12) . 2_564
S7 Cu1 Sr2 157.10(14) 4_655 2_564
S7 Cu1 Sr2 80.76(12) 4_655 3_564
S7 Cu1 Sr2 157.10(14) . 3_564
S7 Cu1 Sr3 61.10(12) 4_655 2_554
S7 Cu1 Sr3 61.10(12) . 2_554
S7 Cu1 S7 122.1(2) . 4_655
Th2 Cu2 Th2 107.608(16) 3 4
Th2 Cu2 Th2 164.53(8) 3 .
Th2 Cu2 Th2 70.99(6) 3 2_455
Th2 Cu2 Th2 164.53(8) 2_455 4
Th2 Cu2 Th2 107.607(16) 2_455 .
Th2 Cu2 Th2 69.42(6) . 4
Sr1 Cu2 Th2 83.55(7) 2_554 .
Sr1 Cu2 Th2 81.01(6) 2_554 3
Sr1 Cu2 Th2 83.55(7) 2_554 4
Sr1 Cu2 Th2 81.01(6) 2_554 2_455
Sr2 Cu2 Th2 117.73(9) 3_464 4
Sr2 Cu2 Th2 117.73(9) 2_564 .
Sr2 Cu2 Th2 75.86(5) 2_564 4
Sr2 Cu2 Th2 117.50(9) 3_464 3
Sr2 Cu2 Th2 117.50(9) 2_564 2_455
Sr2 Cu2 Th2 74.81(5) 2_564 3
Sr2 Cu2 Th2 75.85(5) 3_464 .
Sr2 Cu2 Th2 74.81(5) 3_464 2_455
Sr2 Cu2 Sr1 141.41(3) 3_464 2_554
Sr2 Cu2 Sr1 141.41(3) 2_564 2_554
Sr2 Cu2 Sr2 77.09(7) 2_564 3_464
S3 Cu2 Th2 137.44(8) . 4
S3 Cu2 Th2 137.44(8) . .
S3 Cu2 Th2 55.05(10) . 2_455
S3 Cu2 Th2 55.05(10) . 3
S3 Cu2 Sr1 124.22(16) . 2_554
S3 Cu2 Sr2 62.45(10) . 2_564
S3 Cu2 Sr2 62.45(10) . 3_464
S3 Cu2 S7 107.34(18) . .
S3 Cu2 S7 107.34(18) . 4
S3 Cu2 S9 112.1(2) . .
S7 Cu2 Th2 55.85(17) 4 2_455
S7 Cu2 Th2 55.85(17) . 3
S7 Cu2 Th2 114.79(18) 4 4
S7 Cu2 Th2 116.71(17) 4 3
S7 Cu2 Th2 114.79(18) . .
S7 Cu2 Th2 55.10(16) 4 .
S7 Cu2 Th2 55.10(16) . 4
S7 Cu2 Th2 116.71(17) . 2_455
S7 Cu2 Sr1 60.57(12) 4 2_554
S7 Cu2 Sr1 60.57(12) . 2_554
S7 Cu2 Sr2 158.02(14) 4 2_564
S7 Cu2 Sr2 80.93(11) . 2_564
S7 Cu2 Sr2 158.02(14) . 3_464
S7 Cu2 Sr2 80.93(11) 4 3_464
S7 Cu2 S7 121.0(2) 4 .
S7 Cu2 S9 104.53(17) . .
S7 Cu2 S9 104.53(17) 4 .
S9 Cu2 Th2 52.03(11) . 4
S9 Cu2 Th2 138.72(9) . 2_455
S9 Cu2 Th2 52.03(11) . .
S9 Cu2 Th2 138.72(9) . 3
S9 Cu2 Sr1 123.70(17) . 2_554
S9 Cu2 Sr2 65.77(13) . 3_464
S9 Cu2 Sr2 65.77(13) . 2_564
Th1 Cu3 Th1 165.53(8) 2_565 1_656
Th1 Cu3 Th3 69.44(6) 1_656 1_556
Th1 Cu3 Th3 107.68(10) 2_565 1_556
Th3 Cu3 Th1 107.95(10) 2_665 1_656
Th3 Cu3 Th1 71.09(6) 2_665 2_565
Th3 Cu3 Th3 165.48(9) 2_665 1_556
Sr1 Cu3 Th1 116.66(8) . 1_656
Sr1 Cu3 Th1 74.89(5) . 2_565
Sr1 Cu3 Th3 74.92(7) . 1_556
Sr1 Cu3 Th3 117.63(10) . 2_665
Sr1 Cu3 Sr2 141.63(5) . 4_655
Sr2 Cu3 Th1 81.89(6) 4_655 2_565
Sr2 Cu3 Th1 83.68(6) 4_655 1_656
Sr2 Cu3 Th3 83.83(6) 4_655 1_556
Sr2 Cu3 Th3 81.68(7) 4_655 2_665
Sr3 Cu3 Th1 75.77(6) 1_655 1_656
Sr3 Cu3 Th1 116.93(9) 1_655 2_565
Sr3 Cu3 Th3 116.91(8) 1_655 1_556
Sr3 Cu3 Th3 74.98(6) 1_655 2_665
Sr3 Cu3 Sr1 76.30(6) 1_655 .
Sr3 Cu3 Sr2 142.03(5) 1_655 4_655
S1 Cu3 Th1 119.31(17) . 2_565
S1 Cu3 Th1 53.22(15) . 1_656
S1 Cu3 Th3 58.1(2) . 2_665
S1 Cu3 Th3 113.51(17) . 1_556
S1 Cu3 Sr1 157.04(13) . .
S1 Cu3 Sr2 61.24(12) . 4_655
S1 Cu3 Sr3 80.96(12) . 1_655
S1 Cu3 S2 102.35(18) . .
S1 Cu3 S8 122.8(2) . .
S2 Cu3 Th1 138.15(11) . 2_565
S2 Cu3 Th1 52.24(11) . 1_656
S2 Cu3 Th3 136.78(11) . 2_665
S2 Cu3 Th3 53.58(10) . 1_556
S2 Cu3 Sr1 64.43(12) . .
S2 Cu3 Sr2 125.19(15) . 4_655
S2 Cu3 Sr3 63.41(12) . 1_655
S5 Cu3 Th1 53.99(11) . 2_565
S5 Cu3 Th1 138.10(11) . 1_656
S5 Cu3 Th3 135.49(12) . 1_556
S5 Cu3 Th3 56.11(13) . 2_665
S5 Cu3 Sr1 61.55(11) . .
S5 Cu3 Sr2 125.11(14) . 4_655
S5 Cu3 Sr3 62.94(11) . 1_655
S5 Cu3 S1 110.34(19) . .
S5 Cu3 S2 109.70(19) . .
S5 Cu3 S8 104.94(19) . .
S8 Cu3 Th1 55.07(16) . 2_565
S8 Cu3 Th1 116.16(19) . 1_656
S8 Cu3 Th3 55.86(18) . 1_556
S8 Cu3 Th3 116.73(16) . 2_665
S8 Cu3 Sr1 79.90(12) . .
S8 Cu3 Sr2 61.74(12) . 4_655
S8 Cu3 Sr3 156.20(13) . 1_655
S8 Cu3 S2 106.25(18) . .
Th1 S1 Th3 153.65(19) 1_656 2_665
Th1 S1 Sr2 103.28(17) 1_656 4_655
Th1 S1 Sr2 103.28(17) 1_656 1_655
Sr2 S1 Th3 95.93(15) 1_655 2_665
Sr2 S1 Th3 95.93(15) 4_655 2_665
Sr2 S1 Sr2 85.60(14) 1_655 4_655
Cu3 S1 Th1 86.32(16) 4_755 1_656
Cu3 S1 Th1 86.32(16) . 1_656
Cu3 S1 Th3 81.02(18) . 2_665
Cu3 S1 Th3 81.02(18) 4_755 2_665
Cu3 S1 Sr2 75.90(7) 4_755 1_655
Cu3 S1 Sr2 160.76(18) . 1_655
Cu3 S1 Sr2 160.76(18) 4_755 4_655
Cu3 S1 Sr2 75.90(7) . 4_655
Cu3 S1 Cu3 121.9(2) 4_755 .
Th1 S2 Th2 106.91(17) 1_656 1_656
Th1 S2 Th3 90.85(15) 1_656 1_556
Th1 S2 Sr1 159.4(2) 1_656 .
Th1 S2 Sr3 91.25(9) 1_656 1_655
Th2 S2 Sr1 93.16(11) 1_656 .
Th2 S2 Sr3 94.73(11) 1_656 1_655
Th3 S2 Th2 104.80(17) 1_556 1_656
Th3 S2 Sr1 88.42(12) 1_556 .
Th3 S2 Sr3 158.8(2) 1_556 1_655
Sr3 S2 Sr1 82.31(15) 1_655 .
Cu3 S2 Th1 86.65(14) . 1_656
Cu3 S2 Th2 162.5(2) . 1_656
Cu3 S2 Th3 85.64(15) . 1_556
Cu3 S2 Sr1 72.76(14) . .
Cu3 S2 Sr3 73.45(14) . 1_655
Th2 S3 Th2 89.50(13) 2_455 3
Th2 S3 Sr2 88.51(5) 3 2_564
Th2 S3 Sr2 158.0(2) 2_455 2_564
Th2 S3 Sr2 158.0(2) 3 3_464
Th2 S3 Sr2 88.51(5) 2_455 3_464
Th2 S3 Sr3 103.77(14) 3 .
Th2 S3 Sr3 103.77(14) 2_455 .
Sr2 S3 Sr2 85.18(14) 2_564 3_464
Sr3 S3 Sr2 98.02(12) . 3_464
Sr3 S3 Sr2 98.02(12) . 2_564
Cu2 S3 Th2 83.64(13) . 3
Cu2 S3 Th2 83.64(13) . 2_455
Cu2 S3 Sr2 74.33(14) . 3_464
Cu2 S3 Sr2 74.33(14) . 2_564
Cu2 S3 Sr3 169.4(2) . .
Th2 S4 Th2 92.96(18) 4 1_655
Th2 S4 Th3 106.3(2) 1_655 .
Th2 S4 Th3 106.3(2) 4 .
Th2 S4 Sr2 90.00(6) 4 2_564
Th2 S4 Sr2 159.4(2) 4 3_564
Th2 S4 Sr2 90.00(6) 1_655 3_564
Th2 S4 Sr2 159.4(2) 1_655 2_564
Th3 S4 Sr2 92.35(15) . 3_564
Th3 S4 Sr2 92.35(15) . 2_564
Sr2 S4 Sr2 80.42(18) 3_564 2_564
Cu1 S4 Th2 87.77(15) . 1_655
Cu1 S4 Th2 87.77(15) . 4
Cu1 S4 Th3 159.2(3) . .
Cu1 S4 Sr2 72.01(17) . 3_564
Cu1 S4 Sr2 72.01(17) . 2_564
Th1 S5 Th3 89.86(13) 2_565 2_665
Th1 S5 Sr1 90.53(10) 2_565 .
Th1 S5 Sr2 102.86(17) 2_565 3_564
Th1 S5 Sr3 161.0(2) 2_565 1_655
Th3 S5 Sr1 160.1(3) 2_665 .
Th3 S5 Sr2 101.73(19) 2_665 3_564
Th3 S5 Sr3 87.99(11) 2_665 1_655
Sr1 S5 Sr2 97.62(14) . 3_564
Sr1 S5 Sr3 85.19(13) . 1_655
Sr2 S5 Sr3 96.03(13) 3_564 1_655
Cu3 S5 Th1 85.81(16) . 2_565
Cu3 S5 Th3 83.68(18) . 2_665
Cu3 S5 Sr1 76.46(15) . .
Cu3 S5 Sr2 169.7(2) . 3_564
Cu3 S5 Sr3 75.22(15) . 1_655
Th2 S6 Th2 89.79(14) 3 2
Th2 S6 Sr1 103.68(14) 3 .
Th2 S6 Sr1 103.68(14) 2 .
Th2 S6 Sr2 158.0(2) 2 2_564
Th2 S6 Sr2 88.74(5) 2 3_564
Th2 S6 Sr2 88.74(5) 3 2_564
Th2 S6 Sr2 158.0(2) 3 3_564
Sr1 S6 Sr2 98.01(13) . 3_564
Sr1 S6 Sr2 98.01(13) . 2_564
Sr2 S6 Sr2 84.51(14) 3_564 2_564
Cu1 S6 Th2 83.54(13) . 3
Cu1 S6 Th2 83.54(13) . 2
Cu1 S6 Sr1 169.6(2) . .
Cu1 S6 Sr2 74.47(14) . 3_564
Cu1 S6 Sr2 74.47(14) . 2_564
Th2 S7 Th2 153.57(19) 3 4
Th2 S7 Sr1 101.89(17) 4 2_554
Th2 S7 Sr1 97.54(16) 3 2_554
Th2 S7 Sr3 97.84(15) 3 2_554
Th2 S7 Sr3 101.23(17) 4 2_554
Sr1 S7 Sr3 85.90(14) 2_554 2_554
Cu1 S7 Th2 84.55(17) . 4
Cu1 S7 Th2 82.53(18) . 3
Cu1 S7 Sr1 161.61(19) . 2_554
Cu1 S7 Sr3 75.91(10) . 2_554
Cu2 S7 Th2 82.91(18) . 3
Cu2 S7 Th2 84.40(17) . 4
Cu2 S7 Sr1 76.49(10) . 2_554
Cu2 S7 Sr3 162.29(19) . 2_554
Cu2 S7 Cu1 121.6(2) . .
Th1 S8 Th3 154.1(2) 2_565 1_556
Th1 S8 Sr2 98.40(15) 2_565 .
Th1 S8 Sr2 98.40(15) 2_565 4_655
Th3 S8 Sr2 100.53(18) 1_556 4_655
Th3 S8 Sr2 100.53(18) 1_556 .
Sr2 S8 Sr2 85.53(14) . 4_655
Cu3 S8 Th1 83.80(18) 4_655 2_565
Cu3 S8 Th1 83.80(18) . 2_565
Cu3 S8 Th3 84.04(16) 4_655 1_556
Cu3 S8 Th3 84.04(16) . 1_556
Cu3 S8 Sr2 75.43(7) 4_655 .
Cu3 S8 Sr2 160.94(18) 4_655 4_655
Cu3 S8 Sr2 75.43(7) . 4_655
Cu3 S8 Sr2 160.95(18) . .
Cu3 S8 Cu3 123.6(2) 4_655 .
Th1 S9 Sr2 93.12(13) . 2_564
Th1 S9 Sr2 93.12(13) . 3_464
Th2 S9 Th1 106.95(19) 4 .
Th2 S9 Th1 106.95(19) . .
Th2 S9 Th2 92.32(18) . 4
Th2 S9 Sr2 158.3(2) 4 3_464
Th2 S9 Sr2 158.3(2) . 2_564
Th2 S9 Sr2 89.66(6) 4 2_564
Th2 S9 Sr2 89.66(6) . 3_464
Sr2 S9 Sr2 80.78(17) 2_564 3_464
Cu2 S9 Th1 159.5(3) . .
Cu2 S9 Th2 86.98(15) . .
Cu2 S9 Th2 86.98(15) . 4
Cu2 S9 Sr2 71.49(16) . 3_464
Cu2 S9 Sr2 71.49(16) . 2_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 Th3 4.11463(16) 1_455
Th1 Cu3 3.545(4) 2_564
Th1 Cu3 3.602(4) 1_454
Th1 Cu3 3.602(4) 4_654
Th1 Cu3 3.545(4) 3_464
Th1 S1 2.892(6) 1_454
Th1 S2 2.853(5) 4_654
Th1 S2 2.853(5) 1_454
Th1 S5 2.876(4) 2_564
Th1 S5 2.876(4) 3_464
Th1 S8 2.924(7) 2_564
Th1 S9 3.032(6) .
Th2 Th2 4.1109(9) 4
Th2 Cu1 3.616(3) 1_455
Th2 Cu1 3.535(3) 2_554
Th2 Cu2 3.610(3) .
Th2 Cu2 3.546(3) 2_454
Th2 S2 3.030(5) 1_454
Th2 S3 2.925(3) 2_454
Th2 S4 2.840(4) 1_455
Th2 S6 2.912(3) 2_554
Th2 S7 2.975(7) 4
Th2 S7 2.958(7) 3_454
Th2 S9 2.850(4) .
Th3 Cu3 3.622(6) 4_654
Th3 Cu3 3.622(6) 1_554
Th3 Cu3 3.532(5) 3_464
Th3 Cu3 3.532(5) 2_664
Th3 S1 3.035(11) 2_664
Th3 S2 2.923(5) 4_654
Th3 S2 2.923(5) 1_554
Th3 S4 3.054(6) .
Th3 S5 2.950(4) 3_464
Th3 S5 2.950(4) 2_664
Th3 S8 3.014(10) 1_554
Sr1 Sr3 4.11471(15) .
Sr1 Sr3 4.11471(15) 1_655
Sr1 Cu2 3.362(3) 2
Sr1 Cu3 3.335(2) 4_655
Sr1 Cu3 3.335(2) .
Sr1 S2 3.150(5) 4_655
Sr1 S2 3.150(5) .
Sr1 S5 3.016(4) .
Sr1 S5 3.016(4) 4_655
Sr1 S6 2.999(6) .
Sr1 S7 3.011(4) 2
Sr1 S7 3.011(4) 3
Sr2 Sr2 4.1276(18) 4_655
Sr2 Sr2 4.1016(18) 4
Sr2 Cu1 3.318(2) 2_565
Sr2 Cu2 3.312(2) 2_565
Sr2 Cu3 3.340(3) 4_655
Sr2 S1 3.019(4) 1_455
Sr2 S3 3.050(4) 2_565
Sr2 S4 3.177(6) 2_565
Sr2 S5 3.051(6) 3_465
Sr2 S6 3.050(4) 2_565
Sr2 S8 3.039(4) .
Sr2 S9 3.185(6) 2_565
Sr3 Cu1 3.355(3) 2
Sr3 Cu3 3.326(2) 1_455
Sr3 Cu3 3.326(2) 4_655
Sr3 S2 3.103(5) 1_455
Sr3 S2 3.103(5) 4_655
Sr3 S3 2.972(6) .
Sr3 S5 3.063(4) 1_455
Sr3 S5 3.063(4) 4_655
Sr3 S7 3.028(4) 3_455
Sr3 S7 3.028(4) 2
Cu1 S4 2.352(7) .
Cu1 S6 2.358(6) .
Cu1 S7 2.358(3) .
Cu1 S7 2.358(3) 4_655
Cu2 S3 2.356(6) .
Cu2 S7 2.356(3) 4
Cu2 S7 2.356(3) .
Cu2 S9 2.371(7) .
Cu3 S1 2.342(3) .
Cu3 S2 2.373(5) .
Cu3 S5 2.295(6) .
Cu3 S8 2.346(3) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(3)
2 0.51(3)
