# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ktepo
_database_code_depnum_ccdc_archive 'CCDC 2489966'
loop_
_audit_author_name
_audit_author_address
'Ruonan Zhang'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K O5 P Te'
_chemical_formula_sum            'K O5 P Te'
_chemical_formula_weight         277.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.4471(8)
_cell_length_b                   10.3373(14)
_cell_length_c                   8.9393(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.229(7)
_cell_angle_gamma                90
_cell_volume                     501.26(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    7.008
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1330 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.7577. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6501
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.329
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                943
_reflns_number_total             1105
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0050(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   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+2.9451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.2980(3) 0.66246(14) 0.5551(2) 0.0284(4) Uani 1 1 d . . . . .
Te1 Te 1.17254(7) 0.42201(4) 0.10925(5) 0.01670(19) Uani 1 1 d . . . . .
P1 P 0.7927(3) 0.62423(15) 0.2570(2) 0.0186(4) Uani 1 1 d . . . . .
O1 O 0.5784(10) 0.5999(5) 0.3441(7) 0.0350(13) Uani 1 1 d . . . . .
O2 O 0.9545(9) 0.7409(4) 0.3161(6) 0.0282(12) Uani 1 1 d . . . . .
O4 O 0.9736(9) 0.5056(4) 0.2720(5) 0.0210(10) Uani 1 1 d . . . . .
O5 O 0.8550(8) 0.4075(4) 0.0000(6) 0.0190(10) Uani 1 1 d . . . . .
O3 O 0.7038(9) 0.6523(5) 0.0897(6) 0.0258(11) Uani 1 1 d . . . . .


_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
K1 Te1 3.9037(16) 2_655 ?
K1 P1 3.674(3) 1_455 ?
K1 P1 3.807(2) 4_576 ?
K1 P1 3.464(2) 3_666 ?
K1 O1 2.917(6) 3_666 ?
K1 O1 2.614(6) . ?
K1 O2 3.277(6) 4_476 ?
K1 O2 2.827(6) 1_455 ?
K1 O4 2.831(5) 3_666 ?
K1 O4 3.367(5) 1_455 ?
K1 O5 2.698(4) 2_655 ?
K1 O3 2.920(5) 4_576 ?
Te1 Te1 3.0461(9) 3_765 ?
Te1 O2 2.124(4) 2_745 ?
Te1 O4 2.080(5) . ?
Te1 O5 1.913(5) . ?
Te1 O5 2.014(4) 3_765 ?
Te1 O3 2.104(5) 3_765 ?
P1 O1 1.483(6) . ?
P1 O2 1.558(5) . ?
P1 O4 1.571(5) . ?
P1 O3 1.556(5) . ?

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
P1 K1 Te1 51.55(3) 1_455 2_655 ?
P1 K1 Te1 101.09(4) 4_576 2_655 ?
P1 K1 Te1 130.75(5) 3_666 2_655 ?
P1 K1 P1 97.43(5) 3_666 1_455 ?
P1 K1 P1 113.05(5) 3_666 4_576 ?
P1 K1 P1 149.02(5) 1_455 4_576 ?
O1 K1 Te1 107.78(13) . 2_655 ?
O1 K1 Te1 151.69(13) 3_666 2_655 ?
O1 K1 P1 104.97(13) 3_666 4_576 ?
O1 K1 P1 104.88(13) . 3_666 ?
O1 K1 P1 25.04(11) 3_666 3_666 ?
O1 K1 P1 105.12(14) 3_666 1_455 ?
O1 K1 P1 92.89(14) . 4_576 ?
O1 K1 P1 84.17(15) . 1_455 ?
O1 K1 O1 81.91(18) . 3_666 ?
O1 K1 O2 101.19(14) 3_666 4_476 ?
O1 K1 O2 85.17(18) . 1_455 ?
O1 K1 O2 176.57(15) . 4_476 ?
O1 K1 O4 82.83(15) 3_666 1_455 ?
O1 K1 O4 68.89(16) . 1_455 ?
O1 K1 O4 127.65(16) . 3_666 ?
O1 K1 O5 106.96(17) . 2_655 ?
O1 K1 O3 75.65(17) . 4_576 ?
O1 K1 O3 115.18(16) 3_666 4_576 ?
O2 K1 Te1 70.16(9) 4_476 2_655 ?
O2 K1 Te1 32.00(9) 1_455 2_655 ?
O2 K1 P1 119.88(11) 1_455 3_666 ?
O2 K1 P1 78.43(9) 4_476 3_666 ?
O2 K1 P1 23.41(9) 1_455 1_455 ?
O2 K1 P1 125.67(10) 1_455 4_576 ?
O2 K1 P1 84.91(10) 4_476 4_576 ?
O2 K1 P1 96.36(10) 4_476 1_455 ?
O2 K1 O1 128.20(17) 1_455 3_666 ?
O2 K1 O2 93.97(13) 1_455 4_476 ?
O2 K1 O4 112.79(13) 4_476 1_455 ?
O2 K1 O4 45.94(12) 1_455 1_455 ?
O2 K1 O4 104.24(15) 1_455 3_666 ?
O2 K1 O3 109.55(14) 1_455 4_576 ?
O4 K1 Te1 76.50(8) 1_455 2_655 ?
O4 K1 Te1 105.64(10) 3_666 2_655 ?
O4 K1 P1 26.54(9) 3_666 3_666 ?
O4 K1 P1 82.20(9) 1_455 3_666 ?
O4 K1 P1 159.29(10) 1_455 4_576 ?
O4 K1 P1 25.31(8) 1_455 1_455 ?
O4 K1 P1 118.63(11) 3_666 4_576 ?
O4 K1 P1 86.32(11) 3_666 1_455 ?
O4 K1 O1 51.54(14) 3_666 3_666 ?
O4 K1 O2 55.78(12) 3_666 4_476 ?
O4 K1 O4 81.38(14) 3_666 1_455 ?
O4 K1 O3 140.61(15) 3_666 4_576 ?
O5 K1 Te1 26.46(9) 2_655 2_655 ?
O5 K1 P1 146.77(12) 2_655 3_666 ?
O5 K1 P1 74.70(10) 2_655 4_576 ?
O5 K1 P1 76.71(11) 2_655 1_455 ?
O5 K1 O1 171.12(16) 2_655 3_666 ?
O5 K1 O2 54.59(13) 2_655 1_455 ?
O5 K1 O2 69.94(13) 2_655 4_476 ?
O5 K1 O4 120.53(14) 2_655 3_666 ?
O5 K1 O4 100.53(13) 2_655 1_455 ?
O5 K1 O3 67.79(14) 2_655 4_576 ?
O3 K1 Te1 93.10(11) 4_576 2_655 ?
O3 K1 P1 131.11(11) 4_576 1_455 ?
O3 K1 P1 130.50(11) 4_576 3_666 ?
O3 K1 P1 22.11(10) 4_576 4_576 ?
O3 K1 O2 101.57(14) 4_576 4_476 ?
O3 K1 O4 137.38(14) 4_576 1_455 ?
K1 Te1 K1 121.85(2) 2_645 3_766 ?
Te1 Te1 K1 160.45(3) 3_765 3_766 ?
Te1 Te1 K1 77.11(3) 3_765 2_645 ?
O2 Te1 K1 44.84(15) 2_745 2_645 ?
O2 Te1 K1 78.95(14) 2_745 3_766 ?
O2 Te1 Te1 117.91(14) 2_745 3_765 ?
O4 Te1 K1 100.54(13) . 2_645 ?
O4 Te1 K1 87.28(13) . 3_766 ?
O4 Te1 Te1 84.16(13) . 3_765 ?
O4 Te1 O2 86.62(19) . 2_745 ?
O4 Te1 O3 166.07(18) . 3_765 ?
O5 Te1 K1 155.24(14) . 3_766 ?
O5 Te1 K1 38.94(12) . 2_645 ?
O5 Te1 K1 113.67(13) 3_765 2_645 ?
O5 Te1 K1 124.26(13) 3_765 3_766 ?
O5 Te1 Te1 40.33(12) . 3_765 ?
O5 Te1 Te1 37.94(13) 3_765 3_765 ?
O5 Te1 O2 77.65(18) . 2_745 ?
O5 Te1 O2 155.71(19) 3_765 2_745 ?
O5 Te1 O4 87.43(18) 3_765 . ?
O5 Te1 O4 83.40(19) . . ?
O5 Te1 O5 78.28(19) . 3_765 ?
O5 Te1 O3 85.70(19) 3_765 3_765 ?
O5 Te1 O3 83.3(2) . 3_765 ?
O3 Te1 K1 106.59(13) 3_765 3_766 ?
O3 Te1 K1 71.37(14) 3_765 2_645 ?
O3 Te1 Te1 82.97(13) 3_765 3_765 ?
O3 Te1 O2 94.7(2) 3_765 2_745 ?
K1 P1 K1 82.57(5) 3_666 1_655 ?
K1 P1 K1 137.11(5) 1_655 4_575 ?
K1 P1 K1 126.83(5) 3_666 4_575 ?
O1 P1 K1 56.4(2) . 3_666 ?
O1 P1 K1 102.2(3) . 1_655 ?
O1 P1 K1 77.9(2) . 4_575 ?
O1 P1 O2 113.7(3) . . ?
O1 P1 O4 109.9(3) . . ?
O1 P1 O3 110.2(3) . . ?
O2 P1 K1 46.1(2) . 1_655 ?
O2 P1 K1 126.8(2) . 3_666 ?
O2 P1 K1 93.82(19) . 4_575 ?
O2 P1 O4 104.1(3) . . ?
O4 P1 K1 154.69(19) . 4_575 ?
O4 P1 K1 66.36(18) . 1_655 ?
O4 P1 K1 53.62(18) . 3_666 ?
O3 P1 K1 44.91(18) . 4_575 ?
O3 P1 K1 145.4(2) . 1_655 ?
O3 P1 K1 125.5(2) . 3_666 ?
O3 P1 O2 107.3(3) . . ?
O3 P1 O4 111.5(3) . . ?
K1 O1 K1 98.09(18) . 3_666 ?
P1 O1 K1 98.6(2) . 3_666 ?
P1 O1 K1 151.3(4) . . ?
K1 O2 K1 104.13(16) 1_655 4_675 ?
Te1 O2 K1 100.29(17) 2_755 4_675 ?
Te1 O2 K1 103.2(2) 2_755 1_655 ?
P1 O2 K1 109.7(3) . 4_675 ?
P1 O2 K1 110.4(2) . 1_655 ?
P1 O2 Te1 126.8(3) . 2_755 ?
K1 O4 K1 98.62(14) 3_666 1_655 ?
Te1 O4 K1 117.28(18) . 3_666 ?
Te1 O4 K1 117.04(18) . 1_655 ?
P1 O4 K1 88.33(19) . 1_655 ?
P1 O4 K1 99.8(2) . 3_666 ?
P1 O4 Te1 128.8(3) . . ?
Te1 O5 K1 136.5(2) 3_765 2_645 ?
Te1 O5 K1 114.61(17) . 2_645 ?
Te1 O5 Te1 101.72(19) . 3_765 ?
Te1 O3 K1 116.6(2) 3_765 4_575 ?
P1 O3 K1 113.0(2) . 4_575 ?
P1 O3 Te1 130.4(3) . 3_765 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2489967'
loop_
_audit_author_name
_audit_author_address
'Ruonan Zhang'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl O4 S Sn, H4 N'
_chemical_formula_sum            'Cl H4 N O4 S Sn'
_chemical_formula_weight         268.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.8628(3)
_cell_length_b                   4.6805(2)
_cell_length_c                   22.8655(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.081(2)
_cell_angle_gamma                90
_cell_volume                     626.54(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.799
_cell_measurement_theta_min      3.996
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0847 before and 0.0662 after correction. The Ratio of minimum to maximum transmission is 0.8971. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.480
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1255
_reflns_number_total             1437
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.7974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
2. Restrained distances
 N1-H1B
 0.98 with sigma of 0.02
 N1-H1A
 0.98 with sigma of 0.02
 H1C-N1
 0.98 with sigma of 0.02
 N1-H1D
 0.98 with sigma of 0.02
 H1A-H1B \\sim H1A-H1C \\sim H1A-H1D \\sim H1B-H1C \\sim H1B-H1D \\sim H1C-H1D
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N1, H1A, H1B, H1C, H1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.27567(4) 0.17949(6) 0.70431(2) 0.02219(9) Uani 1 1 d . . . . .
S1 S 0.27060(16) 0.63538(19) 0.60127(4) 0.0207(2) Uani 1 1 d . . . . .
Cl1 Cl -0.15315(17) 0.2069(3) 0.69497(5) 0.0344(2) Uani 1 1 d . . . . .
O1 O 0.2778(5) 0.3180(6) 0.61155(12) 0.0268(6) Uani 1 1 d . . . . .
O3 O 0.0612(5) 0.7093(7) 0.56916(14) 0.0364(7) Uani 1 1 d . . . . .
O4 O 0.4679(5) 0.7183(6) 0.57010(14) 0.0356(7) Uani 1 1 d . . . . .
O2 O 0.2796(5) 0.7581(6) 0.66145(12) 0.0313(7) Uani 1 1 d . . . . .
N1 N 0.7593(6) 1.2019(7) 0.55359(15) 0.0275(7) Uani 1 1 d D U . . .
H1A H 0.733(6) 1.201(7) 0.5122(8) 0.033 Uiso 1 1 d DR U . . .
H1B H 0.901(4) 1.115(7) 0.5639(14) 0.033 Uiso 1 1 d DR U . . .
H1C H 0.759(6) 1.393(4) 0.5676(14) 0.033 Uiso 1 1 d DR U . . .
H1D H 0.640(4) 1.097(6) 0.5708(14) 0.033 Uiso 1 1 d DR U . . .


_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 Cl1 2.5149(11) . ?
Sn1 O1 2.218(3) . ?
Sn1 O2 2.203(3) 1_545 ?
S1 O1 1.504(3) . ?
S1 O3 1.439(3) . ?
S1 O4 1.444(3) . ?
S1 O2 1.489(3) . ?

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
O1 Sn1 Cl1 87.75(8) . . ?
O2 Sn1 Cl1 92.42(9) 1_545 . ?
O2 Sn1 O1 80.54(10) 1_545 . ?
O3 S1 O1 109.46(18) . . ?
O3 S1 O4 111.6(2) . . ?
O3 S1 O2 111.45(19) . . ?
O4 S1 O1 109.04(17) . . ?
O4 S1 O2 111.27(19) . . ?
O2 S1 O1 103.72(16) . . ?
S1 O1 Sn1 115.87(16) . . ?
S1 O2 Sn1 139.07(17) . 1_565 ?

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
O1 S1 O2 Sn1 -178.9(3) . . . 1_565 ?
O3 S1 O1 Sn1 -115.4(2) . . . . ?
O3 S1 O2 Sn1 -61.2(3) . . . 1_565 ?
O4 S1 O1 Sn1 122.24(19) . . . . ?
O4 S1 O2 Sn1 64.0(3) . . . 1_565 ?
O2 S1 O1 Sn1 3.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
