# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1981534'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 Cu2 Ge4 S16 Sr6'
_chemical_formula_weight         1671.86

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   14.030(5)
_cell_length_b                   14.030(5)
_cell_length_c                   14.030(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2762(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    721
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      20.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.021
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   0.5201
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    19.857
_shelx_estimated_absorpt_T_min   0.5201
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7394
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_full        24.980
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             416
_reflns_number_gt                398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+140.2895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 160 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         416
_refine_ls_number_parameters     29
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.4835(2) 0.500000 0.250000 0.0295(10) Uani 1 2 d S T P . .
Ge1 Ge 0.51976(15) 0.48024(15) -0.01976(15) 0.0162(10) Uani 1 3 d S T P . .
Cu1 Cu 0.500000 0.250000 0.125000 0.0272(19) Uani 0.6667 4 d S T P . .
Ag1 Ag 0.500000 0.250000 0.2394(15) 0.118(6) Uani 0.3333 2 d S TU P . .
S1 S 0.4179(4) 0.3927(4) 0.0653(4) 0.0216(13) Uani 1 1 d . . . . .
S2 S 0.6103(4) 0.3897(4) -0.1103(4) 0.026(2) Uani 1 3 d S T P . .


_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
Sr1 S2 3.037(4) 16_545 ?
Sr1 S2 3.037(4) 38_554 ?
Sr1 S1 3.067(6) 36_554 ?
Sr1 S1 3.067(6) 10_655 ?
Sr1 S1 3.135(6) . ?
Sr1 S1 3.135(6) 28_455 ?
Sr1 S1 3.373(6) 13 ?
Sr1 S1 3.373(6) 39_454 ?
Sr1 Ag1 3.43(2) 5 ?
Sr1 Ag1 3.5184(16) 3_655 ?
Sr1 Ge1 3.829(3) 28_455 ?
Sr1 Cu1 3.9284(15) 3_655 ?
Ge1 S2 2.201(10) . ?
Ge1 S1 2.230(5) . ?
Ge1 S1 2.231(5) 10_655 ?
Ge1 S1 2.231(5) 7_564 ?
Cu1 Ag1 1.60(2) . ?
Cu1 Ag1 1.60(2) 39_454 ?
Cu1 S1 2.457(5) 39_454 ?
Cu1 S1 2.457(5) 16_545 ?
Cu1 S1 2.457(5) 26_554 ?
Cu1 S1 2.457(5) . ?
Ag1 S1 2.434(9) 16_545 ?
Ag1 S1 2.434(9) 39_454 ?
Ag1 Ag1 3.21(4) 39_454 ?

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
S2 Sr1 S2 110.62(17) 16_545 38_554 ?
S2 Sr1 S1 74.81(16) 16_545 36_554 ?
S2 Sr1 S1 155.04(16) 38_554 36_554 ?
S2 Sr1 S1 155.04(16) 16_545 10_655 ?
S2 Sr1 S1 74.81(16) 38_554 10_655 ?
S1 Sr1 S1 111.0(2) 36_554 10_655 ?
S2 Sr1 S1 86.81(18) 16_545 . ?
S2 Sr1 S1 73.82(16) 38_554 . ?
S1 Sr1 S1 131.13(14) 36_554 . ?
S1 Sr1 S1 71.02(18) 10_655 . ?
S2 Sr1 S1 73.82(16) 16_545 28_455 ?
S2 Sr1 S1 86.81(18) 38_554 28_455 ?
S1 Sr1 S1 71.02(18) 36_554 28_455 ?
S1 Sr1 S1 131.13(14) 10_655 28_455 ?
S1 Sr1 S1 145.8(2) . 28_455 ?
S2 Sr1 S1 133.55(18) 16_545 13 ?
S2 Sr1 S1 93.70(10) 38_554 13 ?
S1 Sr1 S1 67.98(8) 36_554 13 ?
S1 Sr1 S1 67.98(8) 10_655 13 ?
S1 Sr1 S1 138.97(18) . 13 ?
S1 Sr1 S1 68.56(16) 28_455 13 ?
S2 Sr1 S1 93.70(10) 16_545 39_454 ?
S2 Sr1 S1 133.55(18) 38_554 39_454 ?
S1 Sr1 S1 67.98(8) 36_554 39_454 ?
S1 Sr1 S1 67.98(8) 10_655 39_454 ?
S1 Sr1 S1 68.56(16) . 39_454 ?
S1 Sr1 S1 138.97(18) 28_455 39_454 ?
S1 Sr1 S1 97.1(2) 13 39_454 ?
S2 Sr1 Ag1 55.31(9) 16_545 5 ?
S2 Sr1 Ag1 55.31(9) 38_554 5 ?
S1 Sr1 Ag1 124.49(11) 36_554 5 ?
S1 Sr1 Ag1 124.49(11) 10_655 5 ?
S1 Sr1 Ag1 72.92(11) . 5 ?
S1 Sr1 Ag1 72.92(11) 28_455 5 ?
S1 Sr1 Ag1 131.46(10) 13 5 ?
S1 Sr1 Ag1 131.46(10) 39_454 5 ?
S2 Sr1 Ag1 131.2(3) 16_545 3_655 ?
S2 Sr1 Ag1 54.2(2) 38_554 3_655 ?
S1 Sr1 Ag1 103.2(3) 36_554 3_655 ?
S1 Sr1 Ag1 72.4(3) 10_655 3_655 ?
S1 Sr1 Ag1 122.2(3) . 3_655 ?
S1 Sr1 Ag1 60.4(3) 28_455 3_655 ?
S1 Sr1 Ag1 41.29(15) 13 3_655 ?
S1 Sr1 Ag1 131.64(18) 39_454 3_655 ?
Ag1 Sr1 Ag1 93.76(6) 5 3_655 ?
S2 Sr1 Ge1 67.57(16) 16_545 28_455 ?
S2 Sr1 Ge1 122.19(15) 38_554 28_455 ?
S1 Sr1 Ge1 35.62(9) 36_554 28_455 ?
S1 Sr1 Ge1 131.50(13) 10_655 28_455 ?
S1 Sr1 Ge1 152.97(10) . 28_455 ?
S1 Sr1 Ge1 35.63(9) 28_455 28_455 ?
S1 Sr1 Ge1 65.99(10) 13 28_455 ?
S1 Sr1 Ge1 103.37(10) 39_454 28_455 ?
Ag1 Sr1 Ge1 97.63(6) 5 28_455 ?
Ag1 Sr1 Ge1 83.0(3) 3_655 28_455 ?
S2 Sr1 Cu1 112.46(13) 16_545 3_655 ?
S2 Sr1 Cu1 71.64(11) 38_554 3_655 ?
S1 Sr1 Cu1 83.71(10) 36_554 3_655 ?
S1 Sr1 Cu1 92.46(10) 10_655 3_655 ?
S1 Sr1 Cu1 144.59(10) . 3_655 ?
S1 Sr1 Cu1 38.69(10) 28_455 3_655 ?
S1 Sr1 Cu1 38.38(9) 13 3_655 ?
S1 Sr1 Cu1 134.91(14) 39_454 3_655 ?
Ag1 Sr1 Cu1 93.37(5) 5 3_655 ?
Ag1 Sr1 Cu1 24.1(3) 3_655 3_655 ?
Ge1 Sr1 Cu1 59.09(3) 28_455 3_655 ?
S2 Ge1 S1 111.15(16) . . ?
S2 Ge1 S1 111.15(16) . 10_655 ?
S1 Ge1 S1 107.74(17) . 10_655 ?
S2 Ge1 S1 111.15(16) . 7_564 ?
S1 Ge1 S1 107.74(17) . 7_564 ?
S1 Ge1 S1 107.74(17) 10_655 7_564 ?
S2 Ge1 Sr1 133.56(5) . 10_655 ?
S1 Ge1 Sr1 115.28(18) . 10_655 ?
S1 Ge1 Sr1 54.97(15) 10_655 10_655 ?
S1 Ge1 Sr1 53.21(14) 7_564 10_655 ?
S2 Ge1 Sr1 133.56(5) . 30_455 ?
S1 Ge1 Sr1 53.21(15) . 30_455 ?
S1 Ge1 Sr1 115.28(18) 10_655 30_455 ?
S1 Ge1 Sr1 54.97(15) 7_564 30_455 ?
Sr1 Ge1 Sr1 77.74(8) 10_655 30_455 ?
Ag1 Cu1 Ag1 180.0 . 39_454 ?
Ag1 Cu1 S1 70.06(12) . 39_454 ?
Ag1 Cu1 S1 109.94(12) 39_454 39_454 ?
Ag1 Cu1 S1 70.06(12) . 16_545 ?
Ag1 Cu1 S1 109.94(12) 39_454 16_545 ?
S1 Cu1 S1 140.1(2) 39_454 16_545 ?
Ag1 Cu1 S1 109.94(12) . 26_554 ?
Ag1 Cu1 S1 70.06(12) 39_454 26_554 ?
S1 Cu1 S1 96.68(8) 39_454 26_554 ?
S1 Cu1 S1 96.68(8) 16_545 26_554 ?
Ag1 Cu1 S1 109.94(12) . . ?
Ag1 Cu1 S1 70.06(12) 39_454 . ?
S1 Cu1 S1 96.68(8) 39_454 . ?
S1 Cu1 S1 96.68(8) 16_545 . ?
S1 Cu1 S1 140.1(2) 26_554 . ?
Ag1 Cu1 Sr1 116.516(2) . 37_444 ?
Ag1 Cu1 Sr1 63.484(2) 39_454 37_444 ?
S1 Cu1 Sr1 155.14(13) 39_454 37_444 ?
S1 Cu1 Sr1 52.92(13) 16_545 37_444 ?
S1 Cu1 Sr1 102.62(12) 26_554 37_444 ?
S1 Cu1 Sr1 58.47(13) . 37_444 ?
Ag1 Cu1 Sr1 116.516(2) . 14_654 ?
Ag1 Cu1 Sr1 63.484(2) 39_454 14_654 ?
S1 Cu1 Sr1 52.92(13) 39_454 14_654 ?
S1 Cu1 Sr1 155.14(13) 16_545 14_654 ?
S1 Cu1 Sr1 58.47(13) 26_554 14_654 ?
S1 Cu1 Sr1 102.62(12) . 14_654 ?
Sr1 Cu1 Sr1 126.969(3) 37_444 14_654 ?
Ag1 Cu1 Sr1 63.484(2) . 26_554 ?
Ag1 Cu1 Sr1 116.516(2) 39_454 26_554 ?
S1 Cu1 Sr1 102.62(12) 39_454 26_554 ?
S1 Cu1 Sr1 58.47(13) 16_545 26_554 ?
S1 Cu1 Sr1 52.92(13) 26_554 26_554 ?
S1 Cu1 Sr1 155.14(13) . 26_554 ?
Sr1 Cu1 Sr1 101.497(2) 37_444 26_554 ?
Sr1 Cu1 Sr1 101.497(1) 14_654 26_554 ?
Cu1 Ag1 S1 71.6(5) . 16_545 ?
Cu1 Ag1 S1 71.6(5) . 39_454 ?
S1 Ag1 S1 143.3(10) 16_545 39_454 ?
Cu1 Ag1 Ag1 0.000(1) . 39_454 ?
S1 Ag1 Ag1 71.6(5) 16_545 39_454 ?
S1 Ag1 Ag1 71.6(5) 39_454 39_454 ?
Cu1 Ag1 Sr1 180.0 . 9 ?
S1 Ag1 Sr1 108.4(5) 16_545 9 ?
S1 Ag1 Sr1 108.4(5) 39_454 9 ?
Ag1 Ag1 Sr1 180.0 39_454 9 ?
Cu1 Ag1 Sr1 92.4(3) . 26_554 ?
S1 Ag1 Sr1 66.14(14) 16_545 26_554 ?
S1 Ag1 Sr1 115.5(2) 39_454 26_554 ?
Ag1 Ag1 Sr1 92.4(3) 39_454 26_554 ?
Sr1 Ag1 Sr1 87.6(3) 9 26_554 ?
Ge1 S1 Ag1 88.9(3) . 39_454 ?
Ge1 S1 Cu1 109.3(2) . . ?
Ag1 S1 Cu1 38.3(5) 39_454 . ?
Ge1 S1 Sr1 91.17(17) . 30_455 ?
Ag1 S1 Sr1 137.3(4) 39_454 30_455 ?
Cu1 S1 Sr1 157.4(2) . 30_455 ?
Ge1 S1 Sr1 89.40(18) . . ?
Ag1 S1 Sr1 121.1(4) 39_454 . ?
Cu1 S1 Sr1 88.38(15) . . ?
Sr1 S1 Sr1 101.57(17) 30_455 . ?
Ge1 S1 Sr1 131.8(2) . 37_444 ?
Ag1 S1 Sr1 72.56(17) 39_454 37_444 ?
Cu1 S1 Sr1 83.14(15) . 37_444 ?
Sr1 S1 Sr1 75.95(15) 30_455 37_444 ?
Sr1 S1 Sr1 138.38(17) . 37_444 ?
Ge1 S2 Sr1 114.01(15) . 46_454 ?
Ge1 S2 Sr1 114.01(15) . 14_654 ?
Sr1 S2 Sr1 104.58(18) 46_454 14_654 ?
Ge1 S2 Sr1 114.01(15) . 17_554 ?
Sr1 S2 Sr1 104.58(18) 46_454 17_554 ?
Sr1 S2 Sr1 104.58(18) 14_654 17_554 ?

_refine_diff_density_max         2.128
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.284

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1981535'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag4 S16 Sn4 Sr6'
_chemical_formula_weight         1944.92

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'
Sr Sr -1.5307 3.2498 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   14.2219(4)
_cell_length_b                   14.2219(4)
_cell_length_c                   14.2219(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2876.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    985
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      20.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.491
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   0.5923
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    18.243
_shelx_estimated_absorpt_T_min   0.5923
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7688
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.509
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             428
_reflns_number_gt                401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+150.7439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         428
_refine_ls_number_parameters     35
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.98410(13) 0.48410(13) 1.01590(13) 0.0225(10) Uani 1 3 d S T P . .
Sr1 Sr 1.0206(2) 0.500000 0.750000 0.0190(9) Uani 1 2 d S T P . .
Ag1A Ag 1.000000 0.250000 0.875000 0.0295(17) Uani 0.6667 4 d S T P . .
S1 S 0.8974(4) 0.5690(4) 0.9103(4) 0.0123(13) Uani 1 1 d . . . . .
S2 S 0.8926(4) 0.3926(4) 1.1074(4) 0.017(2) Uani 1 3 d S T P . .
Ag1B Ag 1.000000 0.250000 0.816(2) 0.042(7) Uani 0.1667 2 d S TU P . .
Ag1C Ag 1.000000 0.250000 0.7581(17) 0.033(5) Uani 0.1667 2 d S TU P . .


_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
Sn1 S2 2.253(11) . ?
Sn1 S1 2.288(6) 11_567 ?
Sn1 S1 2.288(6) 8_746 ?
Sn1 S1 2.288(6) . ?
Sn1 Sr1 3.824(2) 29_545 ?
Sn1 Sr1 3.824(2) 34_646 ?
Sr1 S1 3.038(6) . ?
Sr1 S1 3.038(6) 28_456 ?
Sr1 S2 3.076(5) 37_544 ?
Sr1 S2 3.076(5) 15_566 ?
Sr1 S1 3.118(5) 8_746 ?
Sr1 S1 3.118(5) 31_664 ?
Sr1 Ag1C 3.38(2) 29_545 ?
Sr1 S1 3.445(6) 43_654 ?
Sr1 S1 3.445(6) 18_646 ?
Sr1 Ag1C 3.5694(9) . ?
Sr1 Ag1C 3.5694(9) 3_756 ?
Sr1 Ag1B 3.690(9) . ?
Ag1A Ag1B 0.83(3) 15_566 ?
Ag1A Ag1B 0.83(3) . ?
Ag1A Ag1C 1.66(2) 15_566 ?
Ag1A Ag1C 1.66(2) . ?
Ag1A S1 2.580(5) 8_746 ?
Ag1A S1 2.580(5) 30_456 ?
Ag1A S1 2.580(5) 43_654 ?
Ag1A S1 2.580(5) 17_545 ?
S1 Ag1B 2.454(5) 41_445 ?
S1 Ag1C 2.602(9) 41_445 ?
S1 Ag1B 2.946(19) 11_567 ?
Ag1B Ag1C 0.83(3) . ?
Ag1B Ag1B 1.67(7) 15_566 ?
Ag1B Ag1C 2.50(5) 15_566 ?
Ag1C Ag1C 3.33(5) 15_566 ?

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
S2 Sn1 S1 111.87(15) . 11_567 ?
S2 Sn1 S1 111.87(15) . 8_746 ?
S1 Sn1 S1 106.97(16) 11_567 8_746 ?
S2 Sn1 S1 111.87(15) . . ?
S1 Sn1 S1 106.97(16) 11_567 . ?
S1 Sn1 S1 106.97(16) 8_746 . ?
S2 Sn1 Sr1 133.12(5) . 29_545 ?
S1 Sn1 Sr1 54.60(14) 11_567 29_545 ?
S1 Sn1 Sr1 52.61(14) 8_746 29_545 ?
S1 Sn1 Sr1 115.00(17) . 29_545 ?
S2 Sn1 Sr1 133.12(5) . 34_646 ?
S1 Sn1 Sr1 52.61(14) 11_567 34_646 ?
S1 Sn1 Sr1 115.00(17) 8_746 34_646 ?
S1 Sn1 Sr1 54.60(14) . 34_646 ?
Sr1 Sn1 Sr1 78.42(7) 29_545 34_646 ?
S1 Sr1 S1 109.6(2) . 28_456 ?
S1 Sr1 S2 74.92(17) . 37_544 ?
S1 Sr1 S2 155.66(18) 28_456 37_544 ?
S1 Sr1 S2 155.66(18) . 15_566 ?
S1 Sr1 S2 74.92(16) 28_456 15_566 ?
S2 Sr1 S2 111.29(18) 37_544 15_566 ?
S1 Sr1 S1 73.4(2) . 8_746 ?
S1 Sr1 S1 130.54(16) 28_456 8_746 ?
S2 Sr1 S1 73.80(18) 37_544 8_746 ?
S2 Sr1 S1 85.6(2) 15_566 8_746 ?
S1 Sr1 S1 130.54(16) . 31_664 ?
S1 Sr1 S1 73.4(2) 28_456 31_664 ?
S2 Sr1 S1 85.6(2) 37_544 31_664 ?
S2 Sr1 S1 73.80(18) 15_566 31_664 ?
S1 Sr1 S1 143.2(2) 8_746 31_664 ?
S1 Sr1 Ag1C 125.22(11) . 29_545 ?
S1 Sr1 Ag1C 125.22(11) 28_456 29_545 ?
S2 Sr1 Ag1C 55.64(9) 37_544 29_545 ?
S2 Sr1 Ag1C 55.64(9) 15_566 29_545 ?
S1 Sr1 Ag1C 71.62(12) 8_746 29_545 ?
S1 Sr1 Ag1C 71.62(12) 31_664 29_545 ?
S1 Sr1 S1 66.42(8) . 43_654 ?
S1 Sr1 S1 66.42(8) 28_456 43_654 ?
S2 Sr1 S1 133.3(2) 37_544 43_654 ?
S2 Sr1 S1 95.53(10) 15_566 43_654 ?
S1 Sr1 S1 70.95(17) 8_746 43_654 ?
S1 Sr1 S1 139.8(2) 31_664 43_654 ?
Ag1C Sr1 S1 133.90(10) 29_545 43_654 ?
S1 Sr1 S1 66.42(8) . 18_646 ?
S1 Sr1 S1 66.42(8) 28_456 18_646 ?
S2 Sr1 S1 95.53(10) 37_544 18_646 ?
S2 Sr1 S1 133.3(2) 15_566 18_646 ?
S1 Sr1 S1 139.8(2) 8_746 18_646 ?
S1 Sr1 S1 70.95(16) 31_664 18_646 ?
Ag1C Sr1 S1 133.90(10) 29_545 18_646 ?
S1 Sr1 S1 92.2(2) 43_654 18_646 ?
S1 Sr1 Ag1C 104.5(3) . . ?
S1 Sr1 Ag1C 69.8(3) 28_456 . ?
S2 Sr1 Ag1C 133.4(3) 37_544 . ?
S2 Sr1 Ag1C 53.5(3) 15_566 . ?
S1 Sr1 Ag1C 62.2(4) 8_746 . ?
S1 Sr1 Ag1C 121.2(4) 31_664 . ?
Ag1C Sr1 Ag1C 94.71(5) 29_545 . ?
S1 Sr1 Ag1C 43.51(17) 43_654 . ?
S1 Sr1 Ag1C 127.69(17) 18_646 . ?
S1 Sr1 Ag1C 69.8(3) . 3_756 ?
S1 Sr1 Ag1C 104.5(3) 28_456 3_756 ?
S2 Sr1 Ag1C 53.5(3) 37_544 3_756 ?
S2 Sr1 Ag1C 133.4(3) 15_566 3_756 ?
S1 Sr1 Ag1C 121.2(4) 8_746 3_756 ?
S1 Sr1 Ag1C 62.2(4) 31_664 3_756 ?
Ag1C Sr1 Ag1C 94.71(5) 29_545 3_756 ?
S1 Sr1 Ag1C 127.69(17) 43_654 3_756 ?
S1 Sr1 Ag1C 43.51(17) 18_646 3_756 ?
Ag1C Sr1 Ag1C 170.59(10) . 3_756 ?
S1 Sr1 Ag1B 94.2(4) . . ?
S1 Sr1 Ag1B 80.5(4) 28_456 . ?
S2 Sr1 Ag1B 123.6(4) 37_544 . ?
S2 Sr1 Ag1B 62.4(4) 15_566 . ?
S1 Sr1 Ag1B 50.4(4) 8_746 . ?
S1 Sr1 Ag1B 133.4(5) 31_664 . ?
Ag1C Sr1 Ag1B 94.55(5) 29_545 . ?
S1 Sr1 Ag1B 40.05(11) 43_654 . ?
S1 Sr1 Ag1B 130.95(14) 18_646 . ?
Ag1C Sr1 Ag1B 13.0(4) . . ?
Ag1C Sr1 Ag1B 164.0(3) 3_756 . ?
Ag1B Ag1A Ag1B 180.00(3) 15_566 . ?
Ag1B Ag1A Ag1C 0.000(13) 15_566 15_566 ?
Ag1B Ag1A Ag1C 180.0 . 15_566 ?
Ag1B Ag1A Ag1C 180.000(10) 15_566 . ?
Ag1B Ag1A Ag1C 0.000(13) . . ?
Ag1C Ag1A Ag1C 180.0 15_566 . ?
Ag1B Ag1A S1 72.03(12) 15_566 8_746 ?
Ag1B Ag1A S1 107.97(12) . 8_746 ?
Ag1C Ag1A S1 72.03(12) 15_566 8_746 ?
Ag1C Ag1A S1 107.97(12) . 8_746 ?
Ag1B Ag1A S1 72.03(12) 15_566 30_456 ?
Ag1B Ag1A S1 107.97(13) . 30_456 ?
Ag1C Ag1A S1 72.03(12) 15_566 30_456 ?
Ag1C Ag1A S1 107.97(12) . 30_456 ?
S1 Ag1A S1 144.1(2) 8_746 30_456 ?
Ag1B Ag1A S1 107.97(12) 15_566 43_654 ?
Ag1B Ag1A S1 72.03(12) . 43_654 ?
Ag1C Ag1A S1 107.97(12) 15_566 43_654 ?
Ag1C Ag1A S1 72.03(12) . 43_654 ?
S1 Ag1A S1 95.46(7) 8_746 43_654 ?
S1 Ag1A S1 95.46(7) 30_456 43_654 ?
Ag1B Ag1A S1 107.97(12) 15_566 17_545 ?
Ag1B Ag1A S1 72.03(12) . 17_545 ?
Ag1C Ag1A S1 107.97(12) 15_566 17_545 ?
Ag1C Ag1A S1 72.03(12) . 17_545 ?
S1 Ag1A S1 95.46(7) 8_746 17_545 ?
S1 Ag1A S1 95.46(7) 30_456 17_545 ?
S1 Ag1A S1 144.1(2) 43_654 17_545 ?
Ag1B Ag1A Sr1 116.488(8) 15_566 26_654 ?
Ag1B Ag1A Sr1 63.512(8) . 26_654 ?
Ag1C Ag1A Sr1 116.488(4) 15_566 26_654 ?
Ag1C Ag1A Sr1 63.512(3) . 26_654 ?
S1 Ag1A Sr1 153.99(14) 8_746 26_654 ?
S1 Ag1A Sr1 51.43(11) 30_456 26_654 ?
S1 Ag1A Sr1 104.12(14) 43_654 26_654 ?
S1 Ag1A Sr1 58.73(13) 17_545 26_654 ?
Ag1B Ag1A Sr1 63.512(9) 15_566 38_654 ?
Ag1B Ag1A Sr1 116.488(8) . 38_654 ?
Ag1C Ag1A Sr1 63.512(4) 15_566 38_654 ?
Ag1C Ag1A Sr1 116.488(4) . 38_654 ?
S1 Ag1A Sr1 58.73(13) 8_746 38_654 ?
S1 Ag1A Sr1 104.12(14) 30_456 38_654 ?
S1 Ag1A Sr1 153.99(14) 43_654 38_654 ?
S1 Ag1A Sr1 51.43(11) 17_545 38_654 ?
Sr1 Ag1A Sr1 101.474(1) 26_654 38_654 ?
Ag1B Ag1A Sr1 63.512(9) 15_566 13_545 ?
Ag1B Ag1A Sr1 116.488(7) . 13_545 ?
Ag1C Ag1A Sr1 63.512(3) 15_566 13_545 ?
Ag1C Ag1A Sr1 116.488(3) . 13_545 ?
S1 Ag1A Sr1 104.12(14) 8_746 13_545 ?
S1 Ag1A Sr1 58.73(13) 30_456 13_545 ?
S1 Ag1A Sr1 51.43(11) 43_654 13_545 ?
S1 Ag1A Sr1 153.99(14) 17_545 13_545 ?
Sr1 Ag1A Sr1 101.474(1) 26_654 13_545 ?
Sr1 Ag1A Sr1 127.025(3) 38_654 13_545 ?
Sn1 S1 Ag1B 96.4(5) . 41_445 ?
Sn1 S1 Ag1A 106.0(2) . 11_567 ?
Ag1B S1 Ag1A 18.9(8) 41_445 11_567 ?
Sn1 S1 Ag1C 86.4(3) . 41_445 ?
Ag1B S1 Ag1C 18.6(6) 41_445 41_445 ?
Ag1A S1 Ag1C 37.4(5) 11_567 41_445 ?
Sn1 S1 Ag1B 113.0(3) . 11_567 ?
Ag1B S1 Ag1B 34.5(13) 41_445 11_567 ?
Ag1A S1 Ag1B 15.6(5) 11_567 11_567 ?
Ag1C S1 Ag1B 53.1(9) 41_445 11_567 ?
Sn1 S1 Sr1 90.63(18) . . ?
Ag1B S1 Sr1 151.4(6) 41_445 . ?
Ag1A S1 Sr1 160.0(2) 11_567 . ?
Ag1C S1 Sr1 136.4(5) 41_445 . ?
Ag1B S1 Sr1 156.1(4) 11_567 . ?
Sn1 S1 Sr1 88.65(17) . 34_646 ?
Ag1B S1 Sr1 104.4(7) 41_445 34_646 ?
Ag1A S1 Sr1 88.26(15) 11_567 34_646 ?
Ag1C S1 Sr1 119.8(5) 41_445 34_646 ?
Ag1B S1 Sr1 74.9(5) 11_567 34_646 ?
Sr1 S1 Sr1 103.49(16) . 34_646 ?
Sn1 S1 Sr1 131.1(2) . 18_646 ?
Ag1B S1 Sr1 75.4(3) 41_445 18_646 ?
Ag1A S1 Sr1 81.48(14) 11_567 18_646 ?
Ag1C S1 Sr1 70.79(15) 41_445 18_646 ?
Ag1B S1 Sr1 87.2(3) 11_567 18_646 ?
Sr1 S1 Sr1 79.13(15) . 18_646 ?
Sr1 S1 Sr1 140.2(2) 34_646 18_646 ?
Sn1 S2 Sr1 114.83(17) . 13_545 ?
Sn1 S2 Sr1 114.83(17) . 41_445 ?
Sr1 S2 Sr1 103.6(2) 13_545 41_445 ?
Sn1 S2 Sr1 114.83(17) . 46_456 ?
Sr1 S2 Sr1 103.6(2) 13_545 46_456 ?
Sr1 S2 Sr1 103.6(2) 41_445 46_456 ?
Ag1C Ag1B Ag1A 180.0 . . ?
Ag1C Ag1B Ag1B 180.000(13) . 15_566 ?
Ag1A Ag1B Ag1B 0.000(5) . 15_566 ?
Ag1C Ag1B S1 90.9(8) . 43_654 ?
Ag1A Ag1B S1 89.1(8) . 43_654 ?
Ag1B Ag1B S1 89.1(8) 15_566 43_654 ?
Ag1C Ag1B S1 90.9(8) . 17_545 ?
Ag1A Ag1B S1 89.1(8) . 17_545 ?
Ag1B Ag1B S1 89.1(8) 15_566 17_545 ?
S1 Ag1B S1 178.2(16) 43_654 17_545 ?
Ag1C Ag1B Ag1C 180.0 . 15_566 ?
Ag1A Ag1B Ag1C 0.000(5) . 15_566 ?
Ag1B Ag1B Ag1C 0.000(7) 15_566 15_566 ?
S1 Ag1B Ag1C 89.1(8) 43_654 15_566 ?
S1 Ag1B Ag1C 89.1(8) 17_545 15_566 ?
Ag1C Ag1B S1 123.6(5) . 8_746 ?
Ag1A Ag1B S1 56.4(5) . 8_746 ?
Ag1B Ag1B S1 56.4(5) 15_566 8_746 ?
S1 Ag1B S1 89.5(5) 43_654 8_746 ?
S1 Ag1B S1 89.5(5) 17_545 8_746 ?
Ag1C Ag1B S1 56.4(5) 15_566 8_746 ?
Ag1C Ag1B S1 123.6(5) . 30_456 ?
Ag1A Ag1B S1 56.4(5) . 30_456 ?
Ag1B Ag1B S1 56.4(5) 15_566 30_456 ?
S1 Ag1B S1 89.5(5) 43_654 30_456 ?
S1 Ag1B S1 89.5(5) 17_545 30_456 ?
Ag1C Ag1B S1 56.4(5) 15_566 30_456 ?
S1 Ag1B S1 112.8(11) 8_746 30_456 ?
Ag1C Ag1B Sr1 75.2(5) . 26_654 ?
Ag1A Ag1B Sr1 104.8(5) . 26_654 ?
Ag1B Ag1B Sr1 104.8(5) 15_566 26_654 ?
S1 Ag1B Sr1 115.9(3) 43_654 26_654 ?
S1 Ag1B Sr1 64.6(2) 17_545 26_654 ?
Ag1C Ag1B Sr1 104.8(5) 15_566 26_654 ?
S1 Ag1B Sr1 149.5(6) 8_746 26_654 ?
S1 Ag1B Sr1 54.66(10) 30_456 26_654 ?
Ag1C Ag1B Sr1 75.2(5) . . ?
Ag1A Ag1B Sr1 104.8(5) . . ?
Ag1B Ag1B Sr1 104.8(5) 15_566 . ?
S1 Ag1B Sr1 64.6(2) 43_654 . ?
S1 Ag1B Sr1 115.9(3) 17_545 . ?
Ag1C Ag1B Sr1 104.8(5) 15_566 . ?
S1 Ag1B Sr1 54.66(10) 8_746 . ?
S1 Ag1B Sr1 149.5(6) 30_456 . ?
Sr1 Ag1B Sr1 150.4(10) 26_654 . ?
Ag1B Ag1C Ag1A 0.000(10) . . ?
Ag1B Ag1C Ag1B 0.000(17) . 15_566 ?
Ag1A Ag1C Ag1B 0.000(1) . 15_566 ?
Ag1B Ag1C S1 70.5(5) . 17_545 ?
Ag1A Ag1C S1 70.5(5) . 17_545 ?
Ag1B Ag1C S1 70.5(5) 15_566 17_545 ?
Ag1B Ag1C S1 70.5(5) . 43_654 ?
Ag1A Ag1C S1 70.5(5) . 43_654 ?
Ag1B Ag1C S1 70.5(5) 15_566 43_654 ?
S1 Ag1C S1 141.1(10) 17_545 43_654 ?
Ag1B Ag1C Ag1C 0.000(8) . 15_566 ?
Ag1A Ag1C Ag1C 0.000(2) . 15_566 ?
Ag1B Ag1C Ag1C 0.000(4) 15_566 15_566 ?
S1 Ag1C Ag1C 70.5(5) 17_545 15_566 ?
S1 Ag1C Ag1C 70.5(5) 43_654 15_566 ?
Ag1B Ag1C Sr1 180.000(10) . 33_544 ?
Ag1A Ag1C Sr1 180.0 . 33_544 ?
Ag1B Ag1C Sr1 180.0 15_566 33_544 ?
S1 Ag1C Sr1 109.5(5) 17_545 33_544 ?
S1 Ag1C Sr1 109.5(5) 43_654 33_544 ?
Ag1C Ag1C Sr1 180.0 15_566 33_544 ?
Ag1B Ag1C Sr1 91.8(4) . 26_654 ?
Ag1A Ag1C Sr1 91.8(4) . 26_654 ?
Ag1B Ag1C Sr1 91.8(4) 15_566 26_654 ?
S1 Ag1C Sr1 65.70(14) 17_545 26_654 ?
S1 Ag1C Sr1 115.7(2) 43_654 26_654 ?
Ag1C Ag1C Sr1 91.8(4) 15_566 26_654 ?
Sr1 Ag1C Sr1 88.2(4) 33_544 26_654 ?
Ag1B Ag1C Sr1 91.8(4) . . ?
Ag1A Ag1C Sr1 91.8(4) . . ?
Ag1B Ag1C Sr1 91.8(4) 15_566 . ?
S1 Ag1C Sr1 115.7(2) 17_545 . ?
S1 Ag1C Sr1 65.70(14) 43_654 . ?
Ag1C Ag1C Sr1 91.8(4) 15_566 . ?
Sr1 Ag1C Sr1 88.2(4) 33_544 . ?
Sr1 Ag1C Sr1 176.3(8) 26_654 . ?

_refine_diff_density_max         1.802
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.335

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1981536'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag4 Ge4 S16 Sr6'
_chemical_formula_weight         1760.52

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'
Ge Ge 0.1547 1.8001 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+3/4, x+3/4, -z+1/4'
'x, -y, -z+1/2'
'-y+1/4, -x+3/4, z+3/4'
'-x, y+1/2, -z+1/2'
'y+3/4, x+3/4, z+3/4'
'z, x, y'
'x+1/4, -z+3/4, -y+1/4'
'-z, -x+1/2, y'
'-x+3/4, z+3/4, -y+1/4'
'z, -x, -y+1/2'
'-x+1/4, -z+3/4, y+3/4'
'-z, x+1/2, -y+1/2'
'x+3/4, z+3/4, y+3/4'
'y, z, x'
'z+3/4, y+3/4, x+3/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+1/4, -y+3/4, x+3/4'
'-z+1/4, y+1/4, -x+3/4'
'y, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y, z+1/2, -x+1/2'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+5/4, -z+3/4'
'x+1/2, -y+1/2, -z+1'
'-y+3/4, -x+5/4, z+5/4'
'-x+1/2, y+1, -z+1'
'y+5/4, x+5/4, z+5/4'
'z+1/2, x+1/2, y+1/2'
'x+3/4, -z+5/4, -y+3/4'
'-z+1/2, -x+1, y+1/2'
'-x+5/4, z+5/4, -y+3/4'
'z+1/2, -x+1/2, -y+1'
'-x+3/4, -z+5/4, y+5/4'
'-z+1/2, x+1, -y+1'
'x+5/4, z+5/4, y+5/4'
'y+1/2, z+1/2, x+1/2'
'z+5/4, y+5/4, x+5/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+3/4, -y+5/4, x+5/4'
'-z+3/4, y+3/4, -x+5/4'
'y+1/2, -z+1/2, -x+1'
'-y+1, -z+1/2, x+1'
'-y+1/2, z+1, -x+1'

_cell_length_a                   14.0925(15)
_cell_length_b                   14.0925(15)
_cell_length_c                   14.0925(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2798.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3725
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      27.17

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.178
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   0.0551
_exptl_transmission_factor_max   0.1303
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    19.476
_shelx_estimated_absorpt_T_min   0.0551
_shelx_estimated_absorpt_T_max   0.1303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7448
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.541
_diffrn_reflns_theta_max         24.958
_diffrn_reflns_theta_full        24.958
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             417
_reflns_number_gt                415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+18.4537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         417
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.250000 1.22902(7) 0.000000 0.0252(3) Uani 1 2 d S T P . .
Ge1 Ge 0.01589(5) 1.01589(5) 0.01589(5) 0.0100(3) Uani 1 3 d S T P . .
Ag1A Ag 0.250000 0.875000 0.000000 0.0380(6) Uani 0.6667 4 d S T P . .
Ag1B Ag 0.250000 0.7714(6) 0.000000 0.101(2) Uani 0.3333 2 d S T P . .
S1 S 0.10138(12) 0.93309(12) -0.08784(12) 0.0166(4) Uani 1 1 d . . . . .
S2 S 0.10615(13) 1.10615(13) 0.10615(13) 0.0230(8) Uani 1 3 d S T P . .


_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
Sr1 S1 3.0141(18) 32_354 ?
Sr1 S1 3.0141(18) 28_554 ?
Sr1 S2 3.0570(15) . ?
Sr1 S2 3.0570(15) 31_544 ?
Sr1 S1 3.0961(17) 36_455 ?
Sr1 S1 3.0961(17) 40_453 ?
Sr1 S1 3.4387(19) 37_565 ?
Sr1 S1 3.4387(19) 11_564 ?
Sr1 Ag1B 3.529(9) 43_464 ?
Sr1 Ag1B 3.5484(9) 38_553 ?
Sr1 Ag1B 3.5484(9) 34_455 ?
Sr1 Ge1 3.7896(9) 32_354 ?
Ge1 S2 2.203(3) . ?
Ge1 S1 2.2248(19) 17_465 ?
Ge1 S1 2.2248(19) 9_564 ?
Ge1 S1 2.2248(19) . ?
Ag1A Ag1B 1.460(9) . ?
Ag1A Ag1B 1.460(9) 43_464 ?
Ag1A S1 2.5670(17) . ?
Ag1A S1 2.5670(17) 31_544 ?
Ag1A S1 2.5670(17) 20_564 ?
Ag1A S1 2.5670(17) 43_464 ?
Ag1B S1 2.516(3) 43_464 ?
Ag1B S1 2.516(3) 20_564 ?
Ag1B Ag1B 2.920(17) 43_464 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sr1 S1 110.21(7) 32_354 28_554 ?
S1 Sr1 S2 75.26(5) 32_354 . ?
S1 Sr1 S2 154.49(6) 28_554 . ?
S1 Sr1 S2 154.49(6) 32_354 31_544 ?
S1 Sr1 S2 75.26(5) 28_554 31_544 ?
S2 Sr1 S2 111.00(6) . 31_544 ?
S1 Sr1 S1 131.42(5) 32_354 36_455 ?
S1 Sr1 S1 71.73(7) 28_554 36_455 ?
S2 Sr1 S1 85.96(7) . 36_455 ?
S2 Sr1 S1 74.09(6) 31_544 36_455 ?
S1 Sr1 S1 71.73(7) 32_354 40_453 ?
S1 Sr1 S1 131.42(5) 28_554 40_453 ?
S2 Sr1 S1 74.09(6) . 40_453 ?
S2 Sr1 S1 85.95(7) 31_544 40_453 ?
S1 Sr1 S1 144.57(7) 36_455 40_453 ?
S1 Sr1 S1 66.57(3) 32_354 37_565 ?
S1 Sr1 S1 66.57(3) 28_554 37_565 ?
S2 Sr1 S1 134.44(6) . 37_565 ?
S2 Sr1 S1 95.00(3) 31_544 37_565 ?
S1 Sr1 S1 138.30(6) 36_455 37_565 ?
S1 Sr1 S1 71.12(5) 40_453 37_565 ?
S1 Sr1 S1 66.57(3) 32_354 11_564 ?
S1 Sr1 S1 66.57(3) 28_554 11_564 ?
S2 Sr1 S1 95.00(3) . 11_564 ?
S2 Sr1 S1 134.45(6) 31_544 11_564 ?
S1 Sr1 S1 71.12(5) 36_455 11_564 ?
S1 Sr1 S1 138.30(6) 40_453 11_564 ?
S1 Sr1 S1 91.93(6) 37_565 11_564 ?
S1 Sr1 Ag1B 124.90(4) 32_354 43_464 ?
S1 Sr1 Ag1B 124.90(4) 28_554 43_464 ?
S2 Sr1 Ag1B 55.50(3) . 43_464 ?
S2 Sr1 Ag1B 55.50(3) 31_544 43_464 ?
S1 Sr1 Ag1B 72.28(4) 36_455 43_464 ?
S1 Sr1 Ag1B 72.28(4) 40_453 43_464 ?
S1 Sr1 Ag1B 134.04(3) 37_565 43_464 ?
S1 Sr1 Ag1B 134.04(3) 11_564 43_464 ?
S1 Sr1 Ag1B 101.45(12) 32_354 38_553 ?
S1 Sr1 Ag1B 72.91(12) 28_554 38_553 ?
S2 Sr1 Ag1B 131.61(11) . 38_553 ?
S2 Sr1 Ag1B 55.28(10) 31_544 38_553 ?
S1 Sr1 Ag1B 123.66(14) 36_455 38_553 ?
S1 Sr1 Ag1B 59.76(13) 40_453 38_553 ?
S1 Sr1 Ag1B 42.18(5) 37_565 38_553 ?
S1 Sr1 Ag1B 128.70(6) 11_564 38_553 ?
Ag1B Sr1 Ag1B 94.781(17) 43_464 38_553 ?
S1 Sr1 Ag1B 72.91(12) 32_354 34_455 ?
S1 Sr1 Ag1B 101.45(12) 28_554 34_455 ?
S2 Sr1 Ag1B 55.28(10) . 34_455 ?
S2 Sr1 Ag1B 131.61(11) 31_544 34_455 ?
S1 Sr1 Ag1B 59.76(13) 36_455 34_455 ?
S1 Sr1 Ag1B 123.66(14) 40_453 34_455 ?
S1 Sr1 Ag1B 128.70(6) 37_565 34_455 ?
S1 Sr1 Ag1B 42.18(5) 11_564 34_455 ?
Ag1B Sr1 Ag1B 94.781(17) 43_464 34_455 ?
Ag1B Sr1 Ag1B 170.44(3) 38_553 34_455 ?
S1 Sr1 Ge1 35.94(3) 32_354 32_354 ?
S1 Sr1 Ge1 130.75(5) 28_554 32_354 ?
S2 Sr1 Ge1 68.47(6) . 32_354 ?
S2 Sr1 Ge1 121.49(5) 31_544 32_354 ?
S1 Sr1 Ge1 153.26(4) 36_455 32_354 ?
S1 Sr1 Ge1 35.95(3) 40_453 32_354 ?
S1 Sr1 Ge1 66.06(3) 37_565 32_354 ?
S1 Sr1 Ge1 102.42(3) 11_564 32_354 ?
Ag1B Sr1 Ge1 97.882(18) 43_464 32_354 ?
Ag1B Sr1 Ge1 81.13(14) 38_553 32_354 ?
Ag1B Sr1 Ge1 97.54(14) 34_455 32_354 ?
S2 Ge1 S1 111.69(5) . 17_465 ?
S2 Ge1 S1 111.69(5) . 9_564 ?
S1 Ge1 S1 107.17(5) 17_465 9_564 ?
S2 Ge1 S1 111.69(5) . . ?
S1 Ge1 S1 107.17(5) 17_465 . ?
S1 Ge1 S1 107.17(5) 9_564 . ?
S2 Ge1 Sr1 133.171(17) . 14_553 ?
S1 Ge1 Sr1 52.67(5) 17_465 14_553 ?
S1 Ge1 Sr1 115.13(6) 9_564 14_553 ?
S1 Ge1 Sr1 54.78(5) . 14_553 ?
S2 Ge1 Sr1 133.171(17) . 18_444 ?
S1 Ge1 Sr1 54.78(5) 17_465 18_444 ?
S1 Ge1 Sr1 52.67(5) 9_564 18_444 ?
S1 Ge1 Sr1 115.13(6) . 18_444 ?
Sr1 Ge1 Sr1 78.34(3) 14_553 18_444 ?
S2 Ge1 Sr1 133.171(17) . 26_354 ?
S1 Ge1 Sr1 115.13(6) 17_465 26_354 ?
S1 Ge1 Sr1 54.78(5) 9_564 26_354 ?
S1 Ge1 Sr1 52.67(5) . 26_354 ?
Sr1 Ge1 Sr1 78.34(3) 14_553 26_354 ?
Sr1 Ge1 Sr1 78.34(3) 18_444 26_354 ?
Ag1B Ag1A Ag1B 180.0 . 43_464 ?
Ag1B Ag1A S1 108.60(4) . . ?
Ag1B Ag1A S1 71.40(4) 43_464 . ?
Ag1B Ag1A S1 108.60(4) . 31_544 ?
Ag1B Ag1A S1 71.40(4) 43_464 31_544 ?
S1 Ag1A S1 142.81(7) . 31_544 ?
Ag1B Ag1A S1 71.40(4) . 20_564 ?
Ag1B Ag1A S1 108.60(4) 43_464 20_564 ?
S1 Ag1A S1 95.84(2) . 20_564 ?
S1 Ag1A S1 95.84(2) 31_544 20_564 ?
Ag1B Ag1A S1 71.40(4) . 43_464 ?
Ag1B Ag1A S1 108.60(4) 43_464 43_464 ?
S1 Ag1A S1 95.84(2) . 43_464 ?
S1 Ag1A S1 95.84(2) 31_544 43_464 ?
S1 Ag1A S1 142.81(7) 20_564 43_464 ?
Ag1B Ag1A Sr1 63.515(1) . 14_553 ?
Ag1B Ag1A Sr1 116.485(1) 43_464 14_553 ?
S1 Ag1A Sr1 51.56(4) . 14_553 ?
S1 Ag1A Sr1 154.97(4) 31_544 14_553 ?
S1 Ag1A Sr1 103.11(4) 20_564 14_553 ?
S1 Ag1A Sr1 59.26(4) 43_464 14_553 ?
Ag1B Ag1A Sr1 116.485(1) . 17_465 ?
Ag1B Ag1A Sr1 63.515(1) 43_464 17_465 ?
S1 Ag1A Sr1 103.11(4) . 17_465 ?
S1 Ag1A Sr1 59.26(4) 31_544 17_465 ?
S1 Ag1A Sr1 154.97(4) 20_564 17_465 ?
S1 Ag1A Sr1 51.56(4) 43_464 17_465 ?
Sr1 Ag1A Sr1 101.5 14_553 17_465 ?
Ag1B Ag1A Sr1 63.515(2) . 10_556 ?
Ag1B Ag1A Sr1 116.485(2) 43_464 10_556 ?
S1 Ag1A Sr1 154.97(4) . 10_556 ?
S1 Ag1A Sr1 51.56(4) 31_544 10_556 ?
S1 Ag1A Sr1 59.26(4) 20_564 10_556 ?
S1 Ag1A Sr1 103.11(4) 43_464 10_556 ?
Sr1 Ag1A Sr1 127.031(2) 14_553 10_556 ?
Sr1 Ag1A Sr1 101.5 17_465 10_556 ?
Ag1B Ag1A Sr1 116.485(1) . 23_664 ?
Ag1B Ag1A Sr1 63.515(1) 43_464 23_664 ?
S1 Ag1A Sr1 59.25(4) . 23_664 ?
S1 Ag1A Sr1 103.11(4) 31_544 23_664 ?
S1 Ag1A Sr1 51.56(4) 20_564 23_664 ?
S1 Ag1A Sr1 154.97(4) 43_464 23_664 ?
Sr1 Ag1A Sr1 101.5 14_553 23_664 ?
Sr1 Ag1A Sr1 127.031(1) 17_465 23_664 ?
Sr1 Ag1A Sr1 101.471(1) 10_556 23_664 ?
Ag1A Ag1B S1 75.23(19) . 43_464 ?
Ag1A Ag1B S1 75.23(19) . 20_564 ?
S1 Ag1B S1 150.5(4) 43_464 20_564 ?
Ag1A Ag1B Ag1B 0.0 . 43_464 ?
S1 Ag1B Ag1B 75.23(19) 43_464 43_464 ?
S1 Ag1B Ag1B 75.23(19) 20_564 43_464 ?
Ag1A Ag1B Sr1 180.0 . 43_464 ?
S1 Ag1B Sr1 104.77(19) 43_464 43_464 ?
S1 Ag1B Sr1 104.77(19) 20_564 43_464 ?
Ag1B Ag1B Sr1 180.0 43_464 43_464 ?
Ag1A Ag1B Sr1 94.88(14) . 14_553 ?
S1 Ag1B Sr1 66.58(4) 43_464 14_553 ?
S1 Ag1B Sr1 116.15(6) 20_564 14_553 ?
Ag1B Ag1B Sr1 94.88(14) 43_464 14_553 ?
Sr1 Ag1B Sr1 85.12(14) 43_464 14_553 ?
Ag1A Ag1B Sr1 94.88(14) . 10_556 ?
S1 Ag1B Sr1 116.15(6) 43_464 10_556 ?
S1 Ag1B Sr1 66.58(4) 20_564 10_556 ?
Ag1B Ag1B Sr1 94.88(14) 43_464 10_556 ?
Sr1 Ag1B Sr1 85.12(14) 43_464 10_556 ?
Sr1 Ag1B Sr1 170.2(3) 14_553 10_556 ?
Ge1 S1 Ag1B 89.64(11) . 43_464 ?
Ge1 S1 Ag1A 106.99(7) . . ?
Ag1B S1 Ag1A 33.36(19) 43_464 . ?
Ge1 S1 Sr1 91.39(6) . 26_354 ?
Ag1B S1 Sr1 140.31(17) 43_464 26_354 ?
Ag1A S1 Sr1 158.78(7) . 26_354 ?
Ge1 S1 Sr1 89.27(6) . 14_553 ?
Ag1B S1 Sr1 116.54(17) 43_464 14_553 ?
Ag1A S1 Sr1 87.94(5) . 14_553 ?
Sr1 S1 Sr1 103.15(5) 26_354 14_553 ?
Ge1 S1 Sr1 132.01(7) . 23_664 ?
Ag1B S1 Sr1 71.24(6) 43_464 23_664 ?
Ag1A S1 Sr1 80.84(4) . 23_664 ?
Sr1 S1 Sr1 78.93(5) 26_354 23_664 ?
Sr1 S1 Sr1 138.72(6) 14_553 23_664 ?
Ge1 S2 Sr1 115.30(6) . 17_465 ?
Ge1 S2 Sr1 115.30(6) . 9_564 ?
Sr1 S2 Sr1 103.07(7) 17_465 9_564 ?
Ge1 S2 Sr1 115.30(6) . . ?
Sr1 S2 Sr1 103.07(7) 17_465 . ?
Sr1 S2 Sr1 103.06(7) 9_564 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ag1A Ag1B S1 -90.001(0) . . . 43_464 ?
S1 Ag1A Ag1B S1 90.000(0) 31_544 . . 43_464 ?
S1 Ag1A Ag1B S1 180.000(0) 20_564 . . 43_464 ?
Sr1 Ag1A Ag1B S1 -64.22(4) 14_553 . . 43_464 ?
Sr1 Ag1A Ag1B S1 25.78(4) 17_465 . . 43_464 ?
Sr1 Ag1A Ag1B S1 115.78(4) 10_556 . . 43_464 ?
Sr1 Ag1A Ag1B S1 -154.22(4) 23_664 . . 43_464 ?
S1 Ag1A Ag1B S1 89.999(0) . . . 20_564 ?
S1 Ag1A Ag1B S1 -90.000(0) 31_544 . . 20_564 ?
S1 Ag1A Ag1B S1 180.000(0) 43_464 . . 20_564 ?
Sr1 Ag1A Ag1B S1 115.78(4) 14_553 . . 20_564 ?
Sr1 Ag1A Ag1B S1 -154.22(4) 17_465 . . 20_564 ?
Sr1 Ag1A Ag1B S1 -64.22(4) 10_556 . . 20_564 ?
Sr1 Ag1A Ag1B S1 25.78(4) 23_664 . . 20_564 ?
S1 Ag1A Ag1B Ag1B 0.000(0) . . . 43_464 ?
S1 Ag1A Ag1B Ag1B 0.000(0) 31_544 . . 43_464 ?
S1 Ag1A Ag1B Ag1B 0.000(0) 20_564 . . 43_464 ?
S1 Ag1A Ag1B Ag1B 0.000(0) 43_464 . . 43_464 ?
Sr1 Ag1A Ag1B Ag1B 0.0 14_553 . . 43_464 ?
Sr1 Ag1A Ag1B Ag1B 0.000(0) 17_465 . . 43_464 ?
Sr1 Ag1A Ag1B Ag1B 0.0 10_556 . . 43_464 ?
Sr1 Ag1A Ag1B Ag1B 0.000(0) 23_664 . . 43_464 ?
S1 Ag1A Ag1B Sr1 -25.78(4) . . . 14_553 ?
S1 Ag1A Ag1B Sr1 154.22(4) 31_544 . . 14_553 ?
S1 Ag1A Ag1B Sr1 -115.78(4) 20_564 . . 14_553 ?
S1 Ag1A Ag1B Sr1 64.22(4) 43_464 . . 14_553 ?
Sr1 Ag1A Ag1B Sr1 90.000(0) 17_465 . . 14_553 ?
Sr1 Ag1A Ag1B Sr1 180.0 10_556 . . 14_553 ?
Sr1 Ag1A Ag1B Sr1 -90.000(1) 23_664 . . 14_553 ?
S1 Ag1A Ag1B Sr1 154.22(4) . . . 10_556 ?
S1 Ag1A Ag1B Sr1 -25.78(4) 31_544 . . 10_556 ?
S1 Ag1A Ag1B Sr1 64.22(4) 20_564 . . 10_556 ?
S1 Ag1A Ag1B Sr1 -115.78(4) 43_464 . . 10_556 ?
Sr1 Ag1A Ag1B Sr1 180.0 14_553 . . 10_556 ?
Sr1 Ag1A Ag1B Sr1 -90.000(0) 17_465 . . 10_556 ?
Sr1 Ag1A Ag1B Sr1 90.000(0) 23_664 . . 10_556 ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1981537'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cu4 S16 Sn4 Sr6'
_chemical_formula_weight         1767.60

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   13.982(3)
_cell_length_b                   13.982(3)
_cell_length_c                   13.982(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2733.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    724
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      20.62

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.295
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   0.1973
_exptl_transmission_factor_max   0.3342
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    19.442
_shelx_estimated_absorpt_T_min   0.1973
_shelx_estimated_absorpt_T_max   0.3342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7320
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.569
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_full        24.975
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             408
_reflns_number_gt                371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+302.2942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         408
_refine_ls_number_parameters     29
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2079
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.500000 0.250000 0.9853(4) 0.0234(13) Uani 1 2 d S T P . .
Sn1 Sn 0.47723(18) 0.52277(18) 1.02277(18) 0.0262(14) Uani 1 3 d S T P . .
Cu1A Cu 0.500000 0.750000 0.875000 0.0174(3) Uani 0.6667 4 d S TU P . .
S1 S 0.3854(6) 0.6146(6) 1.1146(6) 0.027(4) Uani 1 3 d S T P . .
S2 S 0.5810(6) 0.6122(5) 0.9354(5) 0.0150(18) Uani 1 1 d . . . . .
Cu1B Cu 0.500000 0.250000 0.857(9) 0.079(4) Uani 0.3333 2 d S TU P . .


_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
Sr1 Cu1B 1.80(13) . ?
Sr1 S1 3.000(7) 37_444 ?
Sr1 S1 3.000(7) 14_654 ?
Sr1 S2 3.091(9) 7_665 ?
Sr1 S2 3.091(9) 29_445 ?
Sr1 S2 3.169(8) 35_456 ?
Sr1 S2 3.169(8) 10_646 ?
Sr1 S2 3.309(9) 42_536 ?
Sr1 S2 3.309(9) 20_466 ?
Sr1 Cu1B 3.81(5) 33_545 ?
Sr1 Cu1B 3.81(5) 35_456 ?
Sr1 Sn1 3.863(3) . ?
Sn1 S1 2.224(16) . ?
Sn1 S2 2.272(8) . ?
Sn1 S2 2.272(8) 7_665 ?
Sn1 S2 2.272(8) 10_646 ?
Cu1A S2 2.388(8) 15_466 ?
Cu1A S2 2.388(8) 40_546 ?
Cu1A S2 2.388(8) 26_564 ?
Cu1A S2 2.388(8) . ?
S1 Cu1B 2.483(6) 41_445 ?
S1 Cu1B 2.483(7) 13 ?
S1 Cu1B 2.483(6) 47_546 ?

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
Cu1B Sr1 S1 55.76(16) . 37_444 ?
Cu1B Sr1 S1 55.76(16) . 14_654 ?
S1 Sr1 S1 111.5(3) 37_444 14_654 ?
Cu1B Sr1 S2 125.04(17) . 7_665 ?
S1 Sr1 S2 156.3(3) 37_444 7_665 ?
S1 Sr1 S2 74.3(3) 14_654 7_665 ?
Cu1B Sr1 S2 125.04(17) . 29_445 ?
S1 Sr1 S2 74.3(3) 37_444 29_445 ?
S1 Sr1 S2 156.3(3) 14_654 29_445 ?
S2 Sr1 S2 109.9(3) 7_665 29_445 ?
Cu1B Sr1 S2 73.00(17) . 35_456 ?
S1 Sr1 S2 73.2(3) 37_444 35_456 ?
S1 Sr1 S2 87.7(3) 14_654 35_456 ?
S2 Sr1 S2 130.4(2) 7_665 35_456 ?
S2 Sr1 S2 71.8(3) 29_445 35_456 ?
Cu1B Sr1 S2 73.00(17) . 10_646 ?
S1 Sr1 S2 87.7(3) 37_444 10_646 ?
S1 Sr1 S2 73.2(3) 14_654 10_646 ?
S2 Sr1 S2 71.8(3) 7_665 10_646 ?
S2 Sr1 S2 130.4(2) 29_445 10_646 ?
S2 Sr1 S2 146.0(3) 35_456 10_646 ?
Cu1B Sr1 S2 130.11(16) . 42_536 ?
S1 Sr1 S2 131.9(3) 37_444 42_536 ?
S1 Sr1 S2 93.29(16) 14_654 42_536 ?
S2 Sr1 S2 68.29(13) 7_665 42_536 ?
S2 Sr1 S2 68.29(13) 29_445 42_536 ?
S2 Sr1 S2 67.1(2) 35_456 42_536 ?
S2 Sr1 S2 140.0(3) 10_646 42_536 ?
Cu1B Sr1 S2 130.11(16) . 20_466 ?
S1 Sr1 S2 93.29(16) 37_444 20_466 ?
S1 Sr1 S2 131.9(3) 14_654 20_466 ?
S2 Sr1 S2 68.29(13) 7_665 20_466 ?
S2 Sr1 S2 68.29(13) 29_445 20_466 ?
S2 Sr1 S2 140.0(3) 35_456 20_466 ?
S2 Sr1 S2 67.1(2) 10_646 20_466 ?
S2 Sr1 S2 99.8(3) 42_536 20_466 ?
Cu1B Sr1 Cu1B 93.09(13) . 33_545 ?
S1 Sr1 Cu1B 145.0(7) 37_444 33_545 ?
S1 Sr1 Cu1B 40.7(7) 14_654 33_545 ?
S2 Sr1 Cu1B 53.2(13) 7_665 33_545 ?
S2 Sr1 Cu1B 122.5(13) 29_445 33_545 ?
S2 Sr1 Cu1B 83.2(17) 35_456 33_545 ?
S2 Sr1 Cu1B 98.7(17) 10_646 33_545 ?
S2 Sr1 Cu1B 54.3(12) 42_536 33_545 ?
S2 Sr1 Cu1B 121.0(11) 20_466 33_545 ?
Cu1B Sr1 Cu1B 93.09(10) . 35_456 ?
S1 Sr1 Cu1B 40.7(7) 37_444 35_456 ?
S1 Sr1 Cu1B 145.0(7) 14_654 35_456 ?
S2 Sr1 Cu1B 122.5(13) 7_665 35_456 ?
S2 Sr1 Cu1B 53.2(13) 29_445 35_456 ?
S2 Sr1 Cu1B 98.7(17) 35_456 35_456 ?
S2 Sr1 Cu1B 83.2(17) 10_646 35_456 ?
S2 Sr1 Cu1B 121.0(11) 42_536 35_456 ?
S2 Sr1 Cu1B 54.3(12) 20_466 35_456 ?
Cu1B Sr1 Cu1B 173.8(2) 33_545 35_456 ?
Cu1B Sr1 Sn1 97.79(9) . . ?
S1 Sr1 Sn1 123.5(3) 37_444 . ?
S1 Sr1 Sn1 66.5(3) 14_654 . ?
S2 Sr1 Sn1 36.02(14) 7_665 . ?
S2 Sr1 Sn1 130.8(2) 29_445 . ?
S2 Sr1 Sn1 152.64(16) 35_456 . ?
S2 Sr1 Sn1 36.02(14) 10_646 . ?
S2 Sr1 Sn1 103.95(16) 42_536 . ?
S2 Sr1 Sn1 65.43(14) 20_466 . ?
Cu1B Sr1 Sn1 71.5(17) 33_545 . ?
Cu1B Sr1 Sn1 107.7(17) 35_456 . ?
S1 Sn1 S2 111.2(2) . . ?
S1 Sn1 S2 111.2(2) . 7_665 ?
S2 Sn1 S2 107.7(2) . 7_665 ?
S1 Sn1 S2 111.2(2) . 10_646 ?
S2 Sn1 S2 107.7(2) . 10_646 ?
S2 Sn1 S2 107.7(2) 7_665 10_646 ?
S1 Sn1 Sr1 134.10(7) . 33_545 ?
S2 Sn1 Sr1 53.1(2) . 33_545 ?
S2 Sn1 Sr1 55.1(2) 7_665 33_545 ?
S2 Sn1 Sr1 114.7(2) 10_646 33_545 ?
S1 Sn1 Sr1 134.10(7) . . ?
S2 Sn1 Sr1 114.7(2) . . ?
S2 Sn1 Sr1 53.1(2) 7_665 . ?
S2 Sn1 Sr1 55.1(2) 10_646 . ?
Sr1 Sn1 Sr1 76.92(11) 33_545 . ?
S1 Sn1 Sr1 134.10(7) . 7_665 ?
S2 Sn1 Sr1 55.1(2) . 7_665 ?
S2 Sn1 Sr1 114.7(2) 7_665 7_665 ?
S2 Sn1 Sr1 53.1(2) 10_646 7_665 ?
Sr1 Sn1 Sr1 76.92(11) 33_545 7_665 ?
Sr1 Sn1 Sr1 76.92(11) . 7_665 ?
S2 Cu1A S2 138.6(4) 15_466 40_546 ?
S2 Cu1A S2 97.18(12) 15_466 26_564 ?
S2 Cu1A S2 97.18(12) 40_546 26_564 ?
S2 Cu1A S2 97.18(12) 15_466 . ?
S2 Cu1A S2 97.18(12) 40_546 . ?
S2 Cu1A S2 138.6(4) 26_564 . ?
S2 Cu1A Sr1 154.6(2) 15_466 19_665 ?
S2 Cu1A Sr1 54.03(19) 40_546 19_665 ?
S2 Cu1A Sr1 102.9(2) 26_564 19_665 ?
S2 Cu1A Sr1 57.4(2) . 19_665 ?
S2 Cu1A Sr1 57.4(2) 15_466 7_665 ?
S2 Cu1A Sr1 102.9(2) 40_546 7_665 ?
S2 Cu1A Sr1 154.6(2) 26_564 7_665 ?
S2 Cu1A Sr1 54.03(19) . 7_665 ?
Sr1 Cu1A Sr1 101.505(2) 19_665 7_665 ?
S2 Cu1A Sr1 54.03(19) 15_466 41_445 ?
S2 Cu1A Sr1 154.6(2) 40_546 41_445 ?
S2 Cu1A Sr1 57.4(2) 26_564 41_445 ?
S2 Cu1A Sr1 102.9(2) . 41_445 ?
Sr1 Cu1A Sr1 126.949(5) 19_665 41_445 ?
Sr1 Cu1A Sr1 101.505(2) 7_665 41_445 ?
S2 Cu1A Sr1 102.9(2) 15_466 29_455 ?
S2 Cu1A Sr1 57.4(2) 40_546 29_455 ?
S2 Cu1A Sr1 54.03(19) 26_564 29_455 ?
S2 Cu1A Sr1 154.6(2) . 29_455 ?
Sr1 Cu1A Sr1 101.505(1) 19_665 29_455 ?
Sr1 Cu1A Sr1 126.949(4) 7_665 29_455 ?
Sr1 Cu1A Sr1 101.505(2) 41_445 29_455 ?
Sn1 S1 Cu1B 92.4(18) . 41_445 ?
Sn1 S1 Cu1B 92.4(18) . 13 ?
Cu1B S1 Cu1B 119.8(3) 41_445 13 ?
Sn1 S1 Cu1B 92.4(18) . 47_546 ?
Cu1B S1 Cu1B 119.8(3) 41_445 47_546 ?
Cu1B S1 Cu1B 119.8(2) 13 47_546 ?
Sn1 S1 Sr1 112.4(3) . 13 ?
Cu1B S1 Sr1 143(3) 41_445 13 ?
Cu1B S1 Sr1 37(3) 13 13 ?
Cu1B S1 Sr1 87.4(15) 47_546 13 ?
Sn1 S1 Sr1 112.4(3) . 47_546 ?
Cu1B S1 Sr1 87.4(15) 41_445 47_546 ?
Cu1B S1 Sr1 143(3) 13 47_546 ?
Cu1B S1 Sr1 37(3) 47_546 47_546 ?
Sr1 S1 Sr1 106.4(3) 13 47_546 ?
Sn1 S1 Sr1 112.4(3) . 41_445 ?
Cu1B S1 Sr1 37(3) 41_445 41_445 ?
Cu1B S1 Sr1 87.4(15) 13 41_445 ?
Cu1B S1 Sr1 143(3) 47_546 41_445 ?
Sr1 S1 Sr1 106.4(3) 13 41_445 ?
Sr1 S1 Sr1 106.4(3) 47_546 41_445 ?
Sn1 S2 Cu1A 109.4(3) . . ?
Sn1 S2 Sr1 90.8(3) . 33_545 ?
Cu1A S2 Sr1 158.3(3) . 33_545 ?
Sn1 S2 Sr1 88.9(3) . 7_665 ?
Cu1A S2 Sr1 88.4(2) . 7_665 ?
Sr1 S2 Sr1 100.3(3) 33_545 7_665 ?
Sn1 S2 Sr1 131.6(3) . 19_665 ?
Cu1A S2 Sr1 85.2(2) . 19_665 ?
Sr1 S2 Sr1 75.2(2) 33_545 19_665 ?
Sr1 S2 Sr1 138.7(3) 7_665 19_665 ?
Sr1 Cu1B S1 87(3) . 14_654 ?
Sr1 Cu1B S1 87(3) . 37_444 ?
S1 Cu1B S1 175(6) 14_654 37_444 ?
Sr1 Cu1B Sr1 113.0(17) . 29_445 ?
S1 Cu1B Sr1 131(2) 14_654 29_445 ?
S1 Cu1B Sr1 52.0(8) 37_444 29_445 ?
Sr1 Cu1B Sr1 113.0(18) . 7_665 ?
S1 Cu1B Sr1 52.0(8) 14_654 7_665 ?
S1 Cu1B Sr1 131(2) 37_444 7_665 ?
Sr1 Cu1B Sr1 134(3) 29_445 7_665 ?

_refine_diff_density_max         4.299
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.520

