# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1878
_database_code_depnum_ccdc_archive 'CCDC 1985459'
loop_
_audit_author_name
_audit_author_address
'ruiqi Wang'
;Peking University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O5 Pb2.50 S10 Sb6 Sr3.50'
_chemical_formula_weight         1955.74

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'
Sb Sb -0.5866 1.5461 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.5556(4)
_cell_length_b                   4.1066(2)
_cell_length_c                   19.5748(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.117(5)
_cell_angle_gamma                90
_cell_volume                     604.94(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2833
_cell_measurement_theta_min      5.0590
_cell_measurement_theta_max      30.0450

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.368
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    32.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5434
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_full        24.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1210
_reflns_number_gt                1150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0182P)²+7.5983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1210
_refine_ls_number_parameters     88
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Sb1 Sb 0.55102(6) 0.7500 0.91152(2) 0.01946(17) Uani 0.308(4) 2 d S T P . .
Pb1 Pb 0.55102(6) 0.7500 0.91152(2) 0.01946(17) Uani 0.692(4) 2 d S T P . .
Sb2 Sb 0.06872(7) 0.2500 0.91611(3) 0.0214(2) Uani 0.693(4) 2 d S T P . .
Pb2 Pb 0.06872(7) 0.2500 0.91611(3) 0.0214(2) Uani 0.307(4) 2 d S T P . .
Sb3 Sb 0.86372(7) 1.2500 0.44917(3) 0.00496(14) Uani 1 2 d S T P . .
Sb4 Sb 0.65187(9) 0.2500 0.74451(3) 0.0294(2) Uani 1 2 d S T P . .
Sr1 Sr 0.83441(10) 0.2500 0.26894(3) 0.02264(18) Uani 0.7500(1) 2 d S T P . .
Pb3 Pb 0.83441(10) 0.2500 0.26894(3) 0.02264(18) Uani 0.2500(1) 2 d S T P . .
Sr2 Sr 0.63459(10) 0.7500 0.57196(4) 0.00790(18) Uani 1 2 d S T P . .
S1 S 0.3123(3) 0.2500 0.83687(11) 0.0125(4) Uani 1 2 d S T P . .
S2 S 0.8892(3) 0.2500 0.66875(11) 0.0126(4) Uani 1 2 d S T P . .
S3 S 0.2917(3) 0.7500 1.00199(12) 0.0217(5) Uani 1 2 d S T P . .
S4 S -0.0824(3) -0.2500 0.84604(12) 0.0252(6) Uani 1 2 d S T P . .
S5 S 0.4077(3) 0.2500 0.65512(12) 0.0312(7) Uani 1 2 d S T P . .
O1 O 0.9056(7) 0.7500 0.4867(3) 0.0060(11) Uani 1 2 d S T P . .
O2 O 0.6600(7) 0.2500 0.5015(3) 0.0066(11) Uani 1 2 d S T P . .
O3 O 0.570(2) -0.2500 0.7299(11) 0.051(5) Uani 0.5 2 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
Sb1 S3 2.756(2) . ?
Sb1 S3 2.8525(18) 3_677 ?
Sb1 S3 2.8525(18) 3_667 ?
Sb2 S1 2.510(2) . ?
Sb2 S4 2.6686(16) 1_565 ?
Sb2 S4 2.6687(16) . ?
Sb3 O2 1.924(5) 1_565 ?
Sb3 O1 2.055(6) 3_776 ?
Sb3 O1 2.1942(19) 1_565 ?
Sb3 O1 2.1942(19) . ?
Sb3 Sr1 3.5153(9) 1_565 ?
Sb3 Sr2 3.7056(8) 1_565 ?
Sb3 Sr2 3.7057(8) . ?
Sb3 Sr2 3.7509(9) 3_676 ?
Sb3 Sr2 3.8495(9) 3_776 ?
Sb4 O3 2.156(6) . ?
Sb4 O3 2.156(6) 1_565 ?
Sb4 S2 2.427(2) . ?
Sb4 S5 2.427(2) . ?
Sb4 Sr2 3.9450(8) . ?
Sb4 Sr2 3.9450(8) 1_545 ?
Sr1 S1 3.0536(17) 3_656 ?
Sr1 S1 3.0536(17) 3_666 ?
Sr1 S4 3.055(2) 3_656 ?
Sr1 O3 3.056(19) 3_656 ?
Sr1 S2 3.1001(17) 3_766 ?
Sr1 S2 3.1001(17) 3_756 ?
Sr1 S5 3.2025(19) 3_656 ?
Sr1 S5 3.2025(19) 3_666 ?
Sr1 Sb3 3.5152(9) 1_545 ?
Sr1 Pb3 4.1066(2) 1_545 ?
Sr1 Sr1 4.1066(2) 1_565 ?
Sr1 Sr1 4.1066(2) 1_545 ?
Sr2 O2 2.490(3) 1_565 ?
Sr2 O2 2.490(3) . ?
Sr2 O2 2.540(6) 3_666 ?
Sr2 O1 2.754(5) . ?
Sr2 O3 3.17(2) 1_565 ?
Sr2 S5 3.2100(19) 1_565 ?
Sr2 S5 3.2100(19) . ?
Sr2 S2 3.2949(18) 1_565 ?
Sr2 S2 3.2949(17) . ?
Sr2 Sb3 3.7057(8) 1_545 ?
Sr2 Sb3 3.7509(9) 3_676 ?
S1 Pb1 3.0224(17) 1_545 ?
S1 Pb3 3.0535(17) 3_656 ?
S1 Sr1 3.0535(17) 3_656 ?
S1 Pb3 3.0535(17) 3_666 ?
S1 Sr1 3.0535(17) 3_666 ?
S2 Pb3 3.1001(17) 3_766 ?
S2 Sr1 3.1001(17) 3_766 ?
S2 Pb3 3.1001(17) 3_756 ?
S2 Sr1 3.1001(17) 3_756 ?
S2 Sr2 3.2949(17) 1_545 ?
S3 Pb1 2.8525(18) 3_677 ?
S3 Sb1 2.8525(18) 3_677 ?
S3 Pb1 2.8525(18) 3_667 ?
S3 Sb1 2.8525(18) 3_667 ?
S3 Pb2 3.0618(19) 1_565 ?
S4 Pb2 2.6687(16) 1_545 ?
S4 Sb2 2.6687(16) 1_545 ?
S4 Pb3 3.054(2) 3_656 ?
S4 Sr1 3.054(2) 3_656 ?
S5 Sr1 3.2025(19) 3_656 ?
S5 Sr1 3.2025(19) 3_666 ?
S5 Sr2 3.2100(19) 1_545 ?
O1 Sb3 2.055(5) 3_776 ?
O1 Sb3 2.1942(19) 1_545 ?
O2 Sb3 1.924(5) 1_545 ?
O2 Sr2 2.490(3) 1_545 ?
O2 Sr2 2.540(6) 3_666 ?
O3 Sb4 2.156(6) 1_545 ?
O3 Sr1 3.056(19) 3_656 ?
O3 Sr2 3.17(2) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Sb1 S3 84.33(6) . 3_677 ?
S3 Sb1 S3 84.33(6) . 3_667 ?
S3 Sb1 S3 92.08(7) 3_677 3_667 ?
S1 Sb2 S4 89.21(6) . 1_565 ?
S1 Sb2 S4 89.21(6) . . ?
S4 Sb2 S4 100.60(8) 1_565 . ?
O2 Sb3 O1 110.5(2) 1_565 3_776 ?
O2 Sb3 O1 85.41(15) 1_565 1_565 ?
O1 Sb3 O1 72.93(14) 3_776 1_565 ?
O2 Sb3 O1 85.41(15) 1_565 . ?
O1 Sb3 O1 72.93(14) 3_776 . ?
O1 Sb3 O1 138.7(3) 1_565 . ?
O2 Sb3 Sr1 123.56(17) 1_565 1_565 ?
O1 Sb3 Sr1 125.95(15) 3_776 1_565 ?
O1 Sb3 Sr1 109.29(13) 1_565 1_565 ?
O1 Sb3 Sr1 109.29(13) . 1_565 ?
O2 Sb3 Sr2 38.02(7) 1_565 1_565 ?
O1 Sb3 Sr2 91.36(13) 3_776 1_565 ?
O1 Sb3 Sr2 47.62(14) 1_565 1_565 ?
O1 Sb3 Sr2 111.29(14) . 1_565 ?
Sr1 Sb3 Sr2 131.276(18) 1_565 1_565 ?
O2 Sb3 Sr2 38.02(7) 1_565 . ?
O1 Sb3 Sr2 91.36(13) 3_776 . ?
O1 Sb3 Sr2 111.29(14) 1_565 . ?
O1 Sb3 Sr2 47.62(14) . . ?
Sr1 Sb3 Sr2 131.276(18) 1_565 . ?
Sr2 Sb3 Sr2 67.297(16) 1_565 . ?
O2 Sb3 Sr2 38.34(16) 1_565 3_676 ?
O1 Sb3 Sr2 148.84(15) 3_776 3_676 ?
O1 Sb3 Sr2 98.64(14) 1_565 3_676 ?
O1 Sb3 Sr2 98.64(14) . 3_676 ?
Sr1 Sb3 Sr2 85.21(2) 1_565 3_676 ?
Sr2 Sb3 Sr2 63.197(19) 1_565 3_676 ?
Sr2 Sb3 Sr2 63.197(19) . 3_676 ?
O2 Sb3 Sr2 154.11(17) 1_565 3_776 ?
O1 Sb3 Sr2 43.61(15) 3_776 3_776 ?
O1 Sb3 Sr2 85.53(14) 1_565 3_776 ?
O1 Sb3 Sr2 85.53(14) . 3_776 ?
Sr1 Sb3 Sr2 82.34(2) 1_565 3_776 ?
Sr2 Sb3 Sr2 126.238(15) 1_565 3_776 ?
Sr2 Sb3 Sr2 126.238(15) . 3_776 ?
Sr2 Sb3 Sr2 167.55(3) 3_676 3_776 ?
O3 Sb4 O3 144.4(10) . 1_565 ?
O3 Sb4 S2 98.0(6) . . ?
O3 Sb4 S2 98.0(6) 1_565 . ?
O3 Sb4 S5 73.4(5) . . ?
O3 Sb4 S5 73.4(5) 1_565 . ?
S2 Sb4 S5 96.61(8) . . ?
O3 Sb4 Sr2 113.3(6) . . ?
O3 Sb4 Sr2 53.4(6) 1_565 . ?
S2 Sb4 Sr2 56.40(4) . . ?
S5 Sb4 Sr2 54.39(5) . . ?
O3 Sb4 Sr2 53.4(6) . 1_545 ?
O3 Sb4 Sr2 113.3(6) 1_565 1_545 ?
S2 Sb4 Sr2 56.40(4) . 1_545 ?
S5 Sb4 Sr2 54.39(4) . 1_545 ?
Sr2 Sb4 Sr2 62.729(15) . 1_545 ?
S1 Sr1 S1 84.51(6) 3_656 3_666 ?
S1 Sr1 S4 73.12(5) 3_656 3_656 ?
S1 Sr1 S4 73.12(5) 3_666 3_656 ?
S1 Sr1 O3 72.7(3) 3_656 3_656 ?
S1 Sr1 O3 72.7(3) 3_666 3_656 ?
S4 Sr1 O3 133.2(4) 3_656 3_656 ?
S1 Sr1 S2 154.58(6) 3_656 3_766 ?
S1 Sr1 S2 90.72(4) 3_666 3_766 ?
S4 Sr1 S2 81.60(5) 3_656 3_766 ?
O3 Sr1 S2 129.5(2) 3_656 3_766 ?
S1 Sr1 S2 90.72(4) 3_656 3_756 ?
S1 Sr1 S2 154.58(6) 3_666 3_756 ?
S4 Sr1 S2 81.60(5) 3_656 3_756 ?
O3 Sr1 S2 129.5(2) 3_656 3_756 ?
S2 Sr1 S2 82.96(6) 3_766 3_756 ?
S1 Sr1 S5 72.30(5) 3_656 3_656 ?
S1 Sr1 S5 123.93(6) 3_666 3_656 ?
S4 Sr1 S5 139.06(3) 3_656 3_656 ?
O3 Sr1 S5 52.0(2) 3_656 3_656 ?
S2 Sr1 S5 129.39(6) 3_766 3_656 ?
S2 Sr1 S5 77.60(5) 3_756 3_656 ?
S1 Sr1 S5 123.93(6) 3_656 3_666 ?
S1 Sr1 S5 72.30(5) 3_666 3_666 ?
S4 Sr1 S5 139.06(3) 3_656 3_666 ?
O3 Sr1 S5 52.0(2) 3_656 3_666 ?
S2 Sr1 S5 77.60(5) 3_766 3_666 ?
S2 Sr1 S5 129.39(6) 3_756 3_666 ?
S5 Sr1 S5 79.76(6) 3_656 3_666 ?
S1 Sr1 Sb3 131.86(3) 3_656 1_545 ?
S1 Sr1 Sb3 131.86(3) 3_666 1_545 ?
S4 Sr1 Sb3 138.74(5) 3_656 1_545 ?
O3 Sr1 Sb3 88.1(4) 3_656 1_545 ?
S2 Sr1 Sb3 67.99(4) 3_766 1_545 ?
S2 Sr1 Sb3 67.99(4) 3_756 1_545 ?
S5 Sr1 Sb3 61.42(4) 3_656 1_545 ?
S5 Sr1 Sb3 61.42(4) 3_666 1_545 ?
S1 Sr1 Pb3 47.75(3) 3_656 1_545 ?
S1 Sr1 Pb3 132.25(3) 3_666 1_545 ?
S4 Sr1 Pb3 90.0 3_656 1_545 ?
O3 Sr1 Pb3 90.000(1) 3_656 1_545 ?
S2 Sr1 Pb3 131.48(3) 3_766 1_545 ?
S2 Sr1 Pb3 48.52(3) 3_756 1_545 ?
S5 Sr1 Pb3 50.12(3) 3_656 1_545 ?
S5 Sr1 Pb3 129.88(3) 3_666 1_545 ?
Sb3 Sr1 Pb3 90.0 1_545 1_545 ?
S1 Sr1 Sr1 132.25(3) 3_656 1_565 ?
S1 Sr1 Sr1 47.75(3) 3_666 1_565 ?
S4 Sr1 Sr1 90.0 3_656 1_565 ?
O3 Sr1 Sr1 90.000(1) 3_656 1_565 ?
S2 Sr1 Sr1 48.52(3) 3_766 1_565 ?
S2 Sr1 Sr1 131.48(3) 3_756 1_565 ?
S5 Sr1 Sr1 129.88(3) 3_656 1_565 ?
S5 Sr1 Sr1 50.12(3) 3_666 1_565 ?
Sb3 Sr1 Sr1 90.0 1_545 1_565 ?
Pb3 Sr1 Sr1 180.0 1_545 1_565 ?
S1 Sr1 Sr1 47.75(3) 3_656 1_545 ?
S1 Sr1 Sr1 132.25(3) 3_666 1_545 ?
S4 Sr1 Sr1 90.0 3_656 1_545 ?
O3 Sr1 Sr1 90.000(1) 3_656 1_545 ?
S2 Sr1 Sr1 131.48(3) 3_766 1_545 ?
S2 Sr1 Sr1 48.52(3) 3_756 1_545 ?
S5 Sr1 Sr1 50.12(3) 3_656 1_545 ?
S5 Sr1 Sr1 129.88(3) 3_666 1_545 ?
Sb3 Sr1 Sr1 90.0 1_545 1_545 ?
Pb3 Sr1 Sr1 0.0 1_545 1_545 ?
Sr1 Sr1 Sr1 180.0 1_565 1_545 ?
O2 Sr2 O2 111.1(2) 1_565 . ?
O2 Sr2 O2 78.07(15) 1_565 3_666 ?
O2 Sr2 O2 78.07(15) . 3_666 ?
O2 Sr2 O1 64.31(12) 1_565 . ?
O2 Sr2 O1 64.31(12) . . ?
O2 Sr2 O1 108.55(17) 3_666 . ?
O2 Sr2 O3 124.45(10) 1_565 1_565 ?
O2 Sr2 O3 124.45(10) . 1_565 ?
O2 Sr2 O3 110.4(4) 3_666 1_565 ?
O1 Sr2 O3 141.1(4) . 1_565 ?
O2 Sr2 S5 79.88(11) 1_565 1_565 ?
O2 Sr2 S5 151.55(13) . 1_565 ?
O2 Sr2 S5 78.84(10) 3_666 1_565 ?
O1 Sr2 S5 140.07(3) . 1_565 ?
O3 Sr2 S5 51.0(2) 1_565 1_565 ?
O2 Sr2 S5 151.55(13) 1_565 . ?
O2 Sr2 S5 79.88(11) . . ?
O2 Sr2 S5 78.84(10) 3_666 . ?
O1 Sr2 S5 140.07(3) . . ?
O3 Sr2 S5 51.0(2) 1_565 . ?
S5 Sr2 S5 79.53(6) 1_565 . ?
O2 Sr2 S2 74.62(12) 1_565 1_565 ?
O2 Sr2 S2 139.68(13) . 1_565 ?
O2 Sr2 S2 139.71(4) 3_666 1_565 ?
O1 Sr2 S2 85.47(10) . 1_565 ?
O3 Sr2 S2 64.7(3) 1_565 1_565 ?
S5 Sr2 S2 67.70(5) 1_565 1_565 ?
S5 Sr2 S2 114.70(6) . 1_565 ?
O2 Sr2 S2 139.68(13) 1_565 . ?
O2 Sr2 S2 74.62(12) . . ?
O2 Sr2 S2 139.71(4) 3_666 . ?
O1 Sr2 S2 85.47(10) . . ?
O3 Sr2 S2 64.7(2) 1_565 . ?
S5 Sr2 S2 114.70(6) 1_565 . ?
S5 Sr2 S2 67.70(5) . . ?
S2 Sr2 S2 77.10(5) 1_565 . ?
O2 Sr2 Sb3 91.97(11) 1_565 1_545 ?
O2 Sr2 Sb3 28.42(12) . 1_545 ?
O2 Sr2 Sb3 93.97(10) 3_666 1_545 ?
O1 Sr2 Sb3 36.05(4) . 1_545 ?
O3 Sr2 Sb3 138.90(18) 1_565 1_545 ?
S5 Sr2 Sb3 170.04(4) 1_565 1_545 ?
S5 Sr2 Sb3 106.03(3) . 1_545 ?
S2 Sr2 Sb3 115.83(4) 1_565 1_545 ?
S2 Sr2 Sb3 75.23(3) . 1_545 ?
O2 Sr2 Sb3 28.42(12) 1_565 . ?
O2 Sr2 Sb3 91.96(11) . . ?
O2 Sr2 Sb3 93.97(10) 3_666 . ?
O1 Sr2 Sb3 36.05(4) . . ?
O3 Sr2 Sb3 138.90(19) 1_565 . ?
S5 Sr2 Sb3 106.03(3) 1_565 . ?
S5 Sr2 Sb3 170.04(4) . . ?
S2 Sr2 Sb3 75.23(3) 1_565 . ?
S2 Sr2 Sb3 115.83(4) . . ?
Sb3 Sr2 Sb3 67.297(16) 1_545 . ?
O2 Sr2 Sb3 93.73(13) 1_565 3_676 ?
O2 Sr2 Sb3 93.73(13) . 3_676 ?
O2 Sr2 Sb3 28.03(12) 3_666 3_676 ?
O1 Sr2 Sb3 136.58(12) . 3_676 ?
O3 Sr2 Sb3 82.4(3) 1_565 3_676 ?
S5 Sr2 Sb3 58.64(4) 1_565 3_676 ?
S5 Sr2 Sb3 58.64(4) . 3_676 ?
S2 Sr2 Sb3 126.31(4) 1_565 3_676 ?
S2 Sr2 Sb3 126.31(4) . 3_676 ?
Sb3 Sr2 Sb3 116.802(19) 1_545 3_676 ?
Sb3 Sr2 Sb3 116.802(19) . 3_676 ?
Sb2 S1 Pb1 98.05(6) . 1_545 ?
Sb2 S1 Pb3 100.22(6) . 3_656 ?
Pb1 S1 Pb3 92.060(18) 1_545 3_656 ?
Sb2 S1 Sr1 100.22(6) . 3_656 ?
Pb1 S1 Sr1 92.060(18) 1_545 3_656 ?
Pb3 S1 Sr1 0.0 3_656 3_656 ?
Sb2 S1 Pb3 100.22(6) . 3_666 ?
Pb1 S1 Pb3 161.73(8) 1_545 3_666 ?
Pb3 S1 Pb3 84.51(6) 3_656 3_666 ?
Sr1 S1 Pb3 84.51(6) 3_656 3_666 ?
Sb2 S1 Sr1 100.22(6) . 3_666 ?
Pb1 S1 Sr1 161.73(8) 1_545 3_666 ?
Pb3 S1 Sr1 84.5 3_656 3_666 ?
Sr1 S1 Sr1 84.51(6) 3_656 3_666 ?
Pb3 S1 Sr1 0.0 3_666 3_666 ?
Sb4 S2 Pb3 105.55(6) . 3_766 ?
Sb4 S2 Sr1 105.55(6) . 3_766 ?
Pb3 S2 Sr1 0.0 3_766 3_766 ?
Sb4 S2 Pb3 105.55(6) . 3_756 ?
Pb3 S2 Pb3 82.96(6) 3_766 3_756 ?
Sr1 S2 Pb3 82.96(6) 3_766 3_756 ?
Sb4 S2 Sr1 105.55(6) . 3_756 ?
Pb3 S2 Sr1 83.0 3_766 3_756 ?
Sr1 S2 Sr1 82.96(6) 3_766 3_756 ?
Pb3 S2 Sr1 0.0 3_756 3_756 ?
Sb4 S2 Sr2 85.76(5) . . ?
Pb3 S2 Sr2 98.728(16) 3_766 . ?
Sr1 S2 Sr2 98.728(16) 3_766 . ?
Pb3 S2 Sr2 167.75(7) 3_756 . ?
Sr1 S2 Sr2 167.75(7) 3_756 . ?
Sb4 S2 Sr2 85.76(5) . 1_545 ?
Pb3 S2 Sr2 167.75(7) 3_766 1_545 ?
Sr1 S2 Sr2 167.75(7) 3_766 1_545 ?
Pb3 S2 Sr2 98.729(16) 3_756 1_545 ?
Sr1 S2 Sr2 98.729(16) 3_756 1_545 ?
Sr2 S2 Sr2 77.10(5) . 1_545 ?
Sb1 S3 Pb1 95.7 . 3_677 ?
Sb1 S3 Sb1 95.67(6) . 3_677 ?
Pb1 S3 Sb1 0.0 3_677 3_677 ?
Sb1 S3 Pb1 95.7 . 3_667 ?
Pb1 S3 Pb1 92.08(7) 3_677 3_667 ?
Sb1 S3 Pb1 92.08(7) 3_677 3_667 ?
Sb1 S3 Sb1 95.67(6) . 3_667 ?
Pb1 S3 Sb1 92.1 3_677 3_667 ?
Sb1 S3 Sb1 92.08(7) 3_677 3_667 ?
Pb1 S3 Sb1 0.0 3_667 3_667 ?
Sb1 S3 Pb2 92.01(6) . 1_565 ?
Pb1 S3 Pb2 91.312(13) 3_677 1_565 ?
Sb1 S3 Pb2 91.312(13) 3_677 1_565 ?
Pb1 S3 Pb2 171.25(9) 3_667 1_565 ?
Sb1 S3 Pb2 171.25(9) 3_667 1_565 ?
Sb2 S4 Pb2 100.6 . 1_545 ?
Sb2 S4 Sb2 100.60(8) . 1_545 ?
Pb2 S4 Sb2 0.0 1_545 1_545 ?
Sb2 S4 Pb3 96.67(6) . 3_656 ?
Pb2 S4 Pb3 96.67(6) 1_545 3_656 ?
Sb2 S4 Pb3 96.67(6) 1_545 3_656 ?
Sb2 S4 Sr1 96.67(6) . 3_656 ?
Pb2 S4 Sr1 96.67(6) 1_545 3_656 ?
Sb2 S4 Sr1 96.67(6) 1_545 3_656 ?
Pb3 S4 Sr1 0.0 3_656 3_656 ?
Sb4 S5 Sr1 95.41(6) . 3_656 ?
Sb4 S5 Sr1 95.41(6) . 3_666 ?
Sr1 S5 Sr1 79.76(6) 3_656 3_666 ?
Sb4 S5 Sr2 87.68(6) . . ?
Sr1 S5 Sr2 176.90(9) 3_656 . ?
Sr1 S5 Sr2 100.271(13) 3_666 . ?
Sb4 S5 Sr2 87.68(6) . 1_545 ?
Sr1 S5 Sr2 100.271(13) 3_656 1_545 ?
Sr1 S5 Sr2 176.90(9) 3_666 1_545 ?
Sr2 S5 Sr2 79.53(6) . 1_545 ?
Sb3 O1 Sb3 107.07(14) 3_776 1_545 ?
Sb3 O1 Sb3 107.07(14) 3_776 . ?
Sb3 O1 Sb3 138.7(3) 1_545 . ?
Sb3 O1 Sr2 105.4(2) 3_776 . ?
Sb3 O1 Sr2 96.32(15) 1_545 . ?
Sb3 O1 Sr2 96.32(15) . . ?
Sb3 O2 Sr2 113.56(15) 1_545 1_545 ?
Sb3 O2 Sr2 113.56(15) 1_545 . ?
Sr2 O2 Sr2 111.1(2) 1_545 . ?
Sb3 O2 Sr2 113.6(2) 1_545 3_666 ?
Sr2 O2 Sr2 101.93(15) 1_545 3_666 ?
Sr2 O2 Sr2 101.93(15) . 3_666 ?
Sb4 O3 Sb4 144.4(10) 1_545 . ?
Sb4 O3 Sr1 105.9(5) 1_545 3_656 ?
Sb4 O3 Sr1 105.9(5) . 3_656 ?
Sb4 O3 Sr2 93.5(6) 1_545 1_545 ?
Sb4 O3 Sr2 93.5(6) . 1_545 ?
Sr1 O3 Sr2 104.4(6) 3_656 1_545 ?


_refine_diff_density_max         1.468
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.210

