# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_3zt
_database_code_depnum_ccdc_archive 'CCDC 2174859'
loop_
_audit_author_name
_audit_author_address
'Zheng Ting'
;SiChuan normal university
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_3zt                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.60 eA-3  
RESPONSE: This alert is resulted from the large residual differential
 electronic density of the peak height of 8.60 eA-3, which is 0.798 A away
 from the tin atom SN2. The reason might be the unsolvable disorder and
 absorption correction issues, though multi-scan absorption correction was
 applied.
;
# end Validation Reply Form

_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F O4 P Sn2'
_chemical_formula_sum            'F O4 P Sn2'
_chemical_formula_weight         351.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
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                   4.6907(2)
_cell_length_b                   5.5469(2)
_cell_length_c                   19.9752(9)
_cell_angle_alpha                90
_cell_angle_beta                 89.744(4)
_cell_angle_gamma                90
_cell_volume                     519.73(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2639
_cell_measurement_temperature    296.69(10)
_cell_measurement_theta_max      30.2050
_cell_measurement_theta_min      3.7860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.704
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.69(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  77.00   0.50    0.05    --    4.71   0.00-150.00  268
  2  ω     -2.00  52.00   0.50    0.05    --    4.71  37.00 120.00  108
  3  ω    -59.00  27.00   0.50    0.05    --    4.71 -77.00   0.00  172
  4  ω    -18.00  12.00   0.50    0.05    --   -5.73 -99.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124058000
_diffrn_orient_matrix_UB_12      -0.0868470000
_diffrn_orient_matrix_UB_13      0.0259191000
_diffrn_orient_matrix_UB_21      0.0349952000
_diffrn_orient_matrix_UB_22      0.0893262000
_diffrn_orient_matrix_UB_23      0.0239958000
_diffrn_orient_matrix_UB_31      -0.1465976000
_diffrn_orient_matrix_UB_32      0.0287007000
_diffrn_orient_matrix_UB_33      0.0036854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1224
_reflns_number_total             1352
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         8.601
_refine_diff_density_min         -4.068
_refine_diff_density_rms         0.483
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²+12.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9380(19)
 0.0620(19)
;
_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
Sn1 Sn 0.27587(19) 0.72817(13) 0.82372(4) 0.0214(3) Uani 1 1 d . . . . .
Sn2 Sn 0.7020(2) 0.73925(16) 0.54615(5) 0.0300(3) Uani 1 1 d . . . . .
P1 P 0.1966(7) 0.6478(5) 0.66397(13) 0.0225(6) Uani 1 1 d . . . . .
O1 O 0.228(2) 0.8260(16) 0.7217(4) 0.0251(17) Uani 1 1 d . . . . .
F1 F 0.654(2) 0.3662(16) 0.5408(4) 0.047(2) Uani 1 1 d . . . . .
O2 O 0.313(2) 0.7576(15) 0.5992(5) 0.028(2) Uani 1 1 d . . . . .
O3 O 0.314(2) 0.4046(17) 0.6813(5) 0.034(2) Uani 1 1 d . . . . .
O4 O -0.1309(19) 0.6007(16) 0.6492(4) 0.0280(19) 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
Sn1 O1 2.122(8) . ?
Sn1 O3 2.162(11) 2_656 ?
Sn1 O4 2.241(9) 2_556 ?
Sn2 F1 2.084(9) . ?
Sn2 F1 2.484(9) 3_666 ?
Sn2 O2 2.109(11) . ?
Sn2 O4 2.335(8) 1_655 ?
P1 O1 1.526(9) . ?
P1 O2 1.528(10) . ?
P1 O3 1.497(10) . ?
P1 O4 1.588(9) . ?

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 O3 86.5(4) . 2_656 ?
O1 Sn1 O4 87.9(3) . 2_556 ?
O3 Sn1 O4 82.1(3) 2_656 2_556 ?
F1 Sn2 F1 69.9(3) . 3_666 ?
F1 Sn2 O2 88.9(4) . . ?
F1 Sn2 O4 75.8(3) . 1_655 ?
O2 Sn2 F1 77.3(4) . 3_666 ?
O2 Sn2 O4 82.3(3) . 1_655 ?
O4 Sn2 F1 140.1(3) 1_655 3_666 ?
O1 P1 O2 110.3(5) . . ?
O1 P1 O4 110.0(5) . . ?
O2 P1 O4 104.5(5) . . ?
O3 P1 O1 111.9(5) . . ?
O3 P1 O2 115.1(6) . . ?
O3 P1 O4 104.5(6) . . ?
P1 O1 Sn1 124.8(5) . . ?
Sn2 F1 Sn2 110.1(3) . 3_666 ?
P1 O2 Sn2 135.3(6) . . ?
P1 O3 Sn1 136.4(6) . 2_646 ?
Sn1 O4 Sn2 114.4(4) 2_546 1_455 ?
P1 O4 Sn1 113.6(5) . 2_546 ?
P1 O4 Sn2 116.0(5) . 1_455 ?

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 P1 O2 Sn2 96.9(8) . . . . ?
O1 P1 O3 Sn1 -87.4(9) . . . 2_646 ?
O1 P1 O4 Sn1 -110.9(5) . . . 2_546 ?
O1 P1 O4 Sn2 113.4(5) . . . 1_455 ?
O2 P1 O1 Sn1 -151.6(6) . . . . ?
O2 P1 O3 Sn1 39.6(10) . . . 2_646 ?
O2 P1 O4 Sn1 130.7(5) . . . 2_546 ?
O2 P1 O4 Sn2 -4.9(6) . . . 1_455 ?
O3 P1 O1 Sn1 -22.1(8) . . . . ?
O3 P1 O2 Sn2 -30.9(10) . . . . ?
O3 P1 O4 Sn1 9.4(6) . . . 2_546 ?
O3 P1 O4 Sn2 -126.3(5) . . . 1_455 ?
O4 P1 O1 Sn1 93.6(7) . . . . ?
O4 P1 O2 Sn2 -144.9(7) . . . . ?
O4 P1 O3 Sn1 153.6(8) . . . 2_646 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.733
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9380(19)
2 0.0620(19)

####################################################################### 
# 
# 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_44g
_database_code_depnum_ccdc_archive 'CCDC 2174860'
loop_
_audit_author_name
_audit_author_address
'Zheng Ting'
;SiChuan normal university
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_44g                 
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Sn1             4.00 eA-3  
RESPONSE: This alert is resulted from the large residual peak near the
 tin atom of SN1, of which the distance is 0.90 A. The peak is less than
 ten percent of atomic number of tin, which may result from the absorption
 issues. The atomic type is correctly assigned. This response also applies
 for PLAT971 about Sn2.
;
_vrf_PLAT094_44g                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.30 Report
RESPONSE: This alert is resulted from the large residual peak near the
 tin atom of SN1, of which the distance is 0.90 A. The peak is less than
 ten percent of atomic number of tin, which may result from the absorption
 issues. The atomic type is correctly assigned.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl O4 P Sn2'
_chemical_formula_sum            'Cl O4 P Sn2'
_chemical_formula_weight         367.80

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   13.5701(8)
_cell_length_b                   8.8164(6)
_cell_length_c                   4.7717(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     570.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2519
_cell_measurement_theta_max      30.3770
_cell_measurement_theta_min      2.9720

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.279
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.416
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5978
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             1454
_reflns_number_gt                1274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_max     0.755
_reflns_Friedel_fraction_full    0.958

_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0595P)²+0.1774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         1454
_refine_ls_number_parameters     73
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.11069(4) 0.44140(7) 0.13420(8) 0.0195(3) Uani 1 1 d . . . . .
Sn2 Sn 0.38533(4) 0.44481(7) 0.11467(11) 0.0206(3) Uani 1 1 d . . . . .
P1 P 0.25278(13) 0.6110(3) 0.6439(7) 0.0150(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4733(2) 0.7389(3) 0.0490(10) 0.0363(6) Uani 1 1 d . . . . .
O1 O 0.2603(4) 0.7871(7) 0.641(3) 0.0282(17) Uani 1 1 d . . . . .
O2 O 0.1576(6) 0.5616(8) 0.511(2) 0.0273(18) Uani 1 1 d . . . . .
O3 O 0.3436(6) 0.5385(9) 0.515(2) 0.0280(18) Uani 1 1 d . . . . .
O4 O 0.2506(3) 0.5607(9) 0.9554(19) 0.0207(19) 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
Sn1 O2 2.182(9) . ?
Sn1 O1 2.218(6) 4_544 ?
Sn1 O4 2.332(6) 1_554 ?
Sn1 Cl1 2.899(4) 4_545 ?
Sn2 O3 2.157(10) . ?
Sn2 O4 2.228(6) 1_554 ?
Sn2 O1 2.419(6) 4_544 ?
Sn2 Cl1 2.871(3) . ?
Sn2 Cl1 3.256(4) 2_665 ?
P1 O2 1.504(8) . ?
P1 O3 1.518(8) . ?
P1 O4 1.551(10) . ?
P1 O1 1.556(7) . ?

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
O2 Sn1 O1 93.2(4) . 4_544 ?
O2 Sn1 O4 81.1(3) . 1_554 ?
O1 Sn1 O4 68.8(2) 4_544 1_554 ?
O2 Sn1 Cl1 81.4(2) . 4_545 ?
O1 Sn1 Cl1 85.6(3) 4_544 4_545 ?
O4 Sn1 Cl1 147.9(2) 1_554 4_545 ?
O3 Sn2 O4 84.9(3) . 1_554 ?
O3 Sn2 O1 87.7(4) . 4_544 ?
O4 Sn2 O1 67.1(2) 1_554 4_544 ?
O3 Sn2 Cl1 82.0(2) . . ?
O4 Sn2 Cl1 83.68(19) 1_554 . ?
O1 Sn2 Cl1 149.77(16) 4_544 . ?
O3 Sn2 Cl1 77.4(2) . 2_665 ?
O4 Sn2 Cl1 158.3(2) 1_554 2_665 ?
O1 Sn2 Cl1 99.3(2) 4_544 2_665 ?
Cl1 Sn2 Cl1 105.88(8) . 2_665 ?
O2 P1 O3 113.8(6) . . ?
O2 P1 O4 107.8(4) . . ?
O3 P1 O4 106.4(4) . . ?
O2 P1 O1 109.9(4) . . ?
O3 P1 O1 111.3(5) . . ?
O4 P1 O1 107.2(6) . . ?
P1 O1 Sn1 131.6(3) . 4 ?
P1 O1 Sn2 121.4(3) . 4 ?
Sn1 O1 Sn2 107.0(3) 4 4 ?
P1 O2 Sn1 137.6(5) . . ?
P1 O3 Sn2 137.2(5) . . ?
P1 O4 Sn2 116.3(3) . 1_556 ?
P1 O4 Sn1 119.7(3) . 1_556 ?
Sn2 O4 Sn1 109.7(3) 1_556 1_556 ?

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
O2 P1 O1 Sn1 -152.5(8) . . . 4 ?
O3 P1 O1 Sn1 -25.3(12) . . . 4 ?
O4 P1 O1 Sn1 90.7(10) . . . 4 ?
O2 P1 O1 Sn2 23.7(10) . . . 4 ?
O3 P1 O1 Sn2 150.8(6) . . . 4 ?
O4 P1 O1 Sn2 -93.2(7) . . . 4 ?
O3 P1 O2 Sn1 -13.0(9) . . . . ?
O4 P1 O2 Sn1 -130.8(6) . . . . ?
O1 P1 O2 Sn1 112.7(8) . . . . ?
O2 P1 O3 Sn2 26.8(9) . . . . ?
O4 P1 O3 Sn2 145.3(6) . . . . ?
O1 P1 O3 Sn2 -98.2(8) . . . . ?
O2 P1 O4 Sn2 132.9(4) . . . 1_556 ?
O3 P1 O4 Sn2 10.4(5) . . . 1_556 ?
O1 P1 O4 Sn2 -108.8(4) . . . 1_556 ?
O2 P1 O4 Sn1 -2.6(6) . . . 1_556 ?
O3 P1 O4 Sn1 -125.1(4) . . . 1_556 ?
O1 P1 O4 Sn1 115.7(4) . . . 1_556 ?

_refine_diff_density_max         4.281
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.311

