# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2237156'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br O4 P Pb Sn'
_chemical_formula_weight         500.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4780(9)
_cell_length_b                   4.7595(5)
_cell_length_c                   15.0060(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.898(10)
_cell_angle_gamma                90.00
_cell_volume                     592.50(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2135
_cell_measurement_theta_min      4.8880
_cell_measurement_theta_max      30.1550

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    39.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            4118
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         27.09
_reflns_number_total             1301
_reflns_number_gt                1195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1301
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.84329(5) 0.16453(10) 0.39577(3) 0.0183(2) Uani 1 1 d . . .
Sn1 Sn 0.63271(9) 0.22787(16) 0.65025(5) 0.0132(3) Uani 1 1 d . . .
P1 P 0.7160(4) 0.6977(6) 0.5171(2) 0.0137(7) Uani 1 1 d . . .
Br1 Br 0.95103(17) -0.2910(3) 0.28613(10) 0.0242(3) Uani 1 1 d . . .
O1 O 0.8864(11) 0.7955(18) 0.5124(7) 0.024(2) Uani 1 1 d . . .
O2 O 0.7130(10) 0.3774(17) 0.5258(6) 0.0187(13) Uani 1 1 d . . .
O3 O 0.6129(10) 0.7929(17) 0.4244(6) 0.0187(13) Uani 1 1 d . . .
O4 O 0.6588(11) 0.8154(19) 0.5995(6) 0.023(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0198(3) 0.0152(3) 0.0202(3) 0.00123(16) 0.0050(2) 0.00045(15)
Sn1 0.0141(4) 0.0104(4) 0.0153(4) -0.0012(3) 0.0038(3) -0.0004(3)
P1 0.0139(15) 0.0065(13) 0.0220(16) 0.0014(11) 0.0067(12) -0.0013(10)
Br1 0.0236(7) 0.0255(7) 0.0240(7) -0.0039(5) 0.0063(6) 0.0003(5)
O1 0.016(5) 0.021(4) 0.034(6) 0.009(4) 0.001(4) -0.004(3)
O2 0.019(3) 0.016(3) 0.022(3) 0.004(2) 0.007(3) -0.004(2)
O3 0.019(3) 0.016(3) 0.022(3) 0.004(2) 0.007(3) -0.004(2)
O4 0.035(6) 0.016(5) 0.021(5) 0.003(3) 0.014(5) 0.001(3)

_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
Pb1 O1 2.426(9) 3_766 ?
Pb1 O1 2.453(9) 1_545 ?
Pb1 O2 2.635(9) . ?
Pb1 O3 2.734(8) 1_545 ?
Pb1 Br1 2.9770(15) . ?
Sn1 O4 2.134(9) 1_545 ?
Sn1 O3 2.153(8) 3_666 ?
Sn1 O2 2.232(9) . ?
P1 O2 1.531(9) . ?
P1 O1 1.534(10) . ?
P1 O3 1.550(9) . ?
P1 O4 1.525(10) . ?
O1 Pb1 2.426(9) 3_766 ?
O1 Pb1 2.453(9) 1_565 ?
O3 Sn1 2.153(8) 3_666 ?
O3 Pb1 2.734(8) 1_565 ?
O4 Sn1 2.134(9) 1_565 ?

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 Pb1 O1 70.5(3) 3_766 1_545 ?
O1 Pb1 O2 92.3(3) 3_766 . ?
O1 Pb1 O2 76.7(3) 1_545 . ?
O1 Pb1 O3 125.7(3) 3_766 1_545 ?
O1 Pb1 O3 55.3(3) 1_545 1_545 ?
O2 Pb1 O3 73.1(3) . 1_545 ?
O1 Pb1 Br1 90.5(2) 3_766 . ?
O1 Pb1 Br1 81.7(2) 1_545 . ?
O2 Pb1 Br1 155.86(18) . . ?
O3 Pb1 Br1 85.77(19) 1_545 . ?
O4 Sn1 O3 86.1(3) 1_545 3_666 ?
O4 Sn1 O2 85.6(3) 1_545 . ?
O3 Sn1 O2 90.5(3) 3_666 . ?
O2 P1 O1 109.8(5) . . ?
O2 P1 O3 110.6(5) . . ?
O1 P1 O3 103.4(5) . . ?
O2 P1 O4 106.4(5) . . ?
O1 P1 O4 112.7(6) . . ?
O3 P1 O4 113.9(5) . . ?
P1 O1 Pb1 141.8(6) . 3_766 ?
P1 O1 Pb1 104.3(4) . 1_565 ?
Pb1 O1 Pb1 109.5(3) 3_766 1_565 ?
P1 O2 Sn1 113.7(5) . . ?
P1 O2 Pb1 107.6(4) . . ?
Sn1 O2 Pb1 138.0(4) . . ?
P1 O3 Sn1 139.4(5) . 3_666 ?
P1 O3 Pb1 92.4(4) . 1_565 ?
Sn1 O3 Pb1 126.4(4) 3_666 1_565 ?
P1 O4 Sn1 134.5(5) . 1_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.362
_refine_diff_density_min         -2.773
_refine_diff_density_rms         0.655
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2237157'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl O4 P Pb Sn'
_chemical_formula_weight         456.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3519(2)
_cell_length_b                   4.72080(10)
_cell_length_c                   14.5277(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.299(2)
_cell_angle_gamma                90.00
_cell_volume                     561.69(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6506
_cell_measurement_theta_min      2.4810
_cell_measurement_theta_max      33.2060

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    35.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.06654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3667
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.37
_reflns_number_total             1143
_reflns_number_gt                1122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1077P)²+1.2645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1143
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.84513(4) 0.15632(8) 0.38991(2) 0.0179(3) Uani 1 1 d . . .
Sn1 Sn 0.63354(8) 0.22279(16) 0.65365(4) 0.0138(3) Uani 1 1 d . . .
P1 P 0.7153(3) 0.6921(5) 0.51618(19) 0.0126(6) Uani 1 1 d . . .
Cl1 Cl 0.9483(4) -0.2933(7) 0.2862(2) 0.0272(6) Uani 1 1 d . . .
O1 O 0.3866(9) 0.2183(17) 0.5804(6) 0.0199(15) Uani 1 1 d . . .
O2 O 0.8874(9) 0.8016(16) 0.5125(5) 0.0190(15) Uani 1 1 d . . .
O3 O 0.7103(10) 0.3685(14) 0.5256(5) 0.0176(15) Uani 1 1 d . . .
O4 O 0.6532(10) 0.8134(18) 0.5997(6) 0.024(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0199(4) 0.0211(4) 0.0144(4) 0.00106(12) 0.0077(2) -0.00023(12)
Sn1 0.0164(4) 0.0169(5) 0.0093(4) -0.0009(2) 0.0059(3) 0.0000(2)
P1 0.0130(12) 0.0127(12) 0.0141(15) 0.0019(9) 0.0073(10) -0.0010(9)
Cl1 0.0256(14) 0.0365(15) 0.0210(14) -0.0022(11) 0.0085(12) 0.0039(11)
O1 0.016(4) 0.023(4) 0.021(4) 0.004(3) 0.005(3) -0.004(3)
O2 0.013(4) 0.030(4) 0.014(4) 0.004(3) 0.004(3) -0.004(3)
O3 0.031(4) 0.012(3) 0.013(4) -0.006(2) 0.014(3) 0.000(3)
O4 0.033(6) 0.022(4) 0.023(5) -0.001(3) 0.018(4) -0.001(3)

_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
Pb1 O2 2.408(8) 3_766 ?
Pb1 O2 2.419(7) 1_545 ?
Pb1 O3 2.651(7) . ?
Pb1 O1 2.718(7) 3_656 ?
Pb1 Cl1 2.833(3) . ?
Pb1 P1 3.182(2) 1_545 ?
Sn1 O4 2.104(9) 1_545 ?
Sn1 O1 2.127(8) . ?
Sn1 O3 2.194(7) . ?
P1 O4 1.522(9) . ?
P1 O3 1.535(7) . ?
P1 O2 1.539(8) . ?
P1 O1 1.551(8) 3_666 ?
P1 Pb1 3.182(2) 1_565 ?
O1 P1 1.551(8) 3_666 ?
O1 Pb1 2.718(7) 3_656 ?
O2 Pb1 2.408(8) 3_766 ?
O2 Pb1 2.419(7) 1_565 ?
O4 Sn1 2.104(9) 1_565 ?

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 Pb1 O2 68.8(3) 3_766 1_545 ?
O2 Pb1 O3 90.6(3) 3_766 . ?
O2 Pb1 O3 74.7(2) 1_545 . ?
O2 Pb1 O1 124.6(2) 3_766 3_656 ?
O2 Pb1 O1 55.9(2) 1_545 3_656 ?
O3 Pb1 O1 73.0(2) . 3_656 ?
O2 Pb1 Cl1 91.81(19) 3_766 . ?
O2 Pb1 Cl1 81.79(19) 1_545 . ?
O3 Pb1 Cl1 153.69(15) . . ?
O1 Pb1 Cl1 84.10(18) 3_656 . ?
O2 Pb1 P1 95.67(18) 3_766 1_545 ?
O2 Pb1 P1 27.88(18) 1_545 1_545 ?
O3 Pb1 P1 65.74(15) . 1_545 ?
O1 Pb1 P1 29.14(17) 3_656 1_545 ?
Cl1 Pb1 P1 87.95(8) . 1_545 ?
O4 Sn1 O1 86.8(3) 1_545 . ?
O4 Sn1 O3 85.1(3) 1_545 . ?
O1 Sn1 O3 89.7(3) . . ?
O4 P1 O3 106.5(4) . . ?
O4 P1 O2 111.6(5) . . ?
O3 P1 O2 112.3(4) . . ?
O4 P1 O1 114.0(5) . 3_666 ?
O3 P1 O1 109.4(4) . 3_666 ?
O2 P1 O1 103.1(4) . 3_666 ?
O4 P1 Pb1 114.1(3) . 1_565 ?
O3 P1 Pb1 139.0(3) . 1_565 ?
O2 P1 Pb1 47.3(3) . 1_565 ?
O1 P1 Pb1 58.6(3) 3_666 1_565 ?
P1 O1 Sn1 139.1(4) 3_666 . ?
P1 O1 Pb1 92.3(3) 3_666 3_656 ?
Sn1 O1 Pb1 125.3(3) . 3_656 ?
P1 O2 Pb1 140.6(4) . 3_766 ?
P1 O2 Pb1 104.8(4) . 1_565 ?
Pb1 O2 Pb1 111.2(3) 3_766 1_565 ?
P1 O3 Sn1 113.9(4) . . ?
P1 O3 Pb1 106.7(4) . . ?
Sn1 O3 Pb1 138.5(3) . . ?
P1 O4 Sn1 134.9(5) . 1_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.922
_refine_diff_density_min         -4.240
_refine_diff_density_rms         0.629
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2237158'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F O4 P Pb Zn'
_chemical_formula_weight         386.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_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                   8.9845(10)
_cell_length_b                   9.3813(13)
_cell_length_c                   4.8212(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     406.36(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1464
_cell_measurement_theta_min      6.1070
_cell_measurement_theta_max      29.9420

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    47.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3372
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         29.11
_reflns_number_total             1035
_reflns_number_gt                947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(14)
_refine_ls_number_reflns         1035
_refine_ls_number_parameters     74
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.01024(4) 0.68712(4) 0.22687(18) 0.01053(17) Uani 1 1 d . . .
Zn1 Zn 0.20080(12) 0.91228(13) 0.6807(3) 0.0066(3) Uani 1 1 d . . .
P1 P 0.1754(2) 1.0963(3) 0.1825(8) 0.0029(5) Uani 1 1 d . . .
O4 O 0.2211(8) 0.9467(8) 0.0812(16) 0.0064(15) Uani 1 1 d . . .
F1 F 0.0678(6) 0.4303(7) 0.1345(14) 0.0111(14) Uani 1 1 d U . .
O1 O 0.0144(6) 1.1251(11) 0.096(2) 0.0115(19) Uani 1 1 d . . .
O2 O 0.2736(8) 1.2108(9) 0.0399(18) 0.0104(16) Uani 1 1 d . . .
O3 O 0.1947(8) 1.1032(9) 0.4947(17) 0.0099(16) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0132(2) 0.0094(2) 0.0090(3) 0.0005(3) -0.0022(6) 0.00059(12)
Zn1 0.0056(5) 0.0061(6) 0.0081(7) 0.0002(5) -0.0001(6) 0.0006(4)
P1 0.0020(10) 0.0030(11) 0.0038(15) -0.0013(12) 0.0001(16) -0.0015(8)
O4 0.010(3) 0.008(4) 0.002(4) 0.002(3) 0.003(3) 0.003(3)
F1 0.004(2) 0.013(3) 0.016(3) 0.001(2) -0.003(2) 0.003(2)
O1 0.005(3) 0.016(5) 0.014(5) -0.002(4) -0.004(3) 0.002(3)
O2 0.005(4) 0.013(4) 0.014(5) -0.008(4) 0.003(3) -0.003(3)
O3 0.017(4) 0.007(4) 0.006(4) -0.001(3) 0.002(3) 0.004(3)

_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
Pb1 F1 2.359(7) 2_565 ?
Pb1 O2 2.470(8) 4_545 ?
Pb1 F1 2.504(6) . ?
Pb1 O1 2.513(10) 2_575 ?
Zn1 O4 1.966(8) 1_556 ?
Zn1 O3 2.004(9) . ?
Zn1 O1 2.007(6) 2_575 ?
Zn1 O2 2.022(8) 4_545 ?
Zn1 F1 2.098(5) 4 ?
P1 O3 1.517(10) . ?
P1 O1 1.530(7) . ?
P1 O4 1.542(8) . ?
P1 O2 1.550(8) . ?
O4 Zn1 1.966(8) 1_554 ?
F1 Zn1 2.098(5) 4_544 ?
F1 Pb1 2.359(7) 2_564 ?
O1 Zn1 2.007(6) 2_574 ?
O1 Pb1 2.513(10) 2_574 ?
O2 Zn1 2.022(8) 4_554 ?
O2 Pb1 2.470(8) 4_554 ?

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
F1 Pb1 O2 76.5(3) 2_565 4_545 ?
F1 Pb1 F1 76.14(15) 2_565 . ?
O2 Pb1 F1 91.9(2) 4_545 . ?
F1 Pb1 O1 73.2(3) 2_565 2_575 ?
O2 Pb1 O1 64.8(2) 4_545 2_575 ?
F1 Pb1 O1 144.9(3) . 2_575 ?
O4 Zn1 O3 107.2(3) 1_556 . ?
O4 Zn1 O1 108.6(3) 1_556 2_575 ?
O3 Zn1 O1 92.2(4) . 2_575 ?
O4 Zn1 O2 118.2(3) 1_556 4_545 ?
O3 Zn1 O2 133.5(3) . 4_545 ?
O1 Zn1 O2 83.0(3) 2_575 4_545 ?
O4 Zn1 F1 90.0(3) 1_556 4 ?
O3 Zn1 F1 84.7(3) . 4 ?
O1 Zn1 F1 161.3(3) 2_575 4 ?
O2 Zn1 F1 85.8(3) 4_545 4 ?
O3 P1 O1 111.8(5) . . ?
O3 P1 O4 108.8(5) . . ?
O1 P1 O4 109.0(5) . . ?
O3 P1 O2 110.2(5) . . ?
O1 P1 O2 107.2(5) . . ?
O4 P1 O2 109.8(5) . . ?
P1 O4 Zn1 115.8(5) . 1_554 ?
Zn1 F1 Pb1 110.2(3) 4_544 2_564 ?
Zn1 F1 Pb1 105.2(2) 4_544 . ?
Pb1 F1 Pb1 122.4(3) 2_564 . ?
P1 O1 Zn1 145.5(6) . 2_574 ?
P1 O1 Pb1 113.6(4) . 2_574 ?
Zn1 O1 Pb1 100.5(3) 2_574 2_574 ?
P1 O2 Zn1 124.3(5) . 4_554 ?
P1 O2 Pb1 131.0(5) . 4_554 ?
Zn1 O2 Pb1 101.5(3) 4_554 4_554 ?
P1 O3 Zn1 114.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        29.11
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.416
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2237159'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I O4 P Pb Sn'
_chemical_formula_weight         547.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8059(6)
_cell_length_b                   8.1218(9)
_cell_length_c                   8.6719(10)
_cell_angle_alpha                109.324(10)
_cell_angle_beta                 91.471(10)
_cell_angle_gamma                90.588(10)
_cell_volume                     319.25(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296.59(10)
_cell_measurement_reflns_used    1613
_cell_measurement_theta_min      4.1510
_cell_measurement_theta_max      29.7650

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    35.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296.59(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            2581
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.10
_reflns_number_total             1407
_reflns_number_gt                1313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1114P)²+49.6302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1407
_refine_ls_number_parameters     73
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.125
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.18151(19) 0.19299(13) 0.94199(11) 0.0153(3) Uani 1 1 d . . .
Sn1 Sn 0.2216(3) -0.2868(2) 0.4828(2) 0.0097(4) Uani 1 1 d . . .
I1 I -0.2572(4) 0.4306(2) 1.1691(2) 0.0179(4) Uani 1 1 d . . .
P1 P 0.7050(12) -0.0361(8) 0.6968(8) 0.0106(12) Uani 1 1 d . . .
O1 O 0.385(4) -0.053(3) 0.679(2) 0.016(2) Uani 1 1 d U . .
O2 O 0.804(4) -0.027(2) 0.869(2) 0.015(2) Uani 1 1 d U . .
O3 O -0.173(4) -0.196(3) 0.567(2) 0.020(2) Uani 1 1 d U . .
O4 O 0.812(4) 0.141(2) 0.684(2) 0.018(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0159(5) 0.0147(5) 0.0141(5) 0.0033(4) -0.0006(3) -0.0005(4)
Sn1 0.0125(8) 0.0069(8) 0.0080(7) 0.0003(6) 0.0005(6) 0.0021(6)
I1 0.0203(8) 0.0161(9) 0.0163(8) 0.0040(7) 0.0009(6) 0.0015(6)
P1 0.010(3) 0.010(3) 0.010(3) -0.001(2) 0.000(2) 0.000(2)
O1 0.016(2) 0.016(2) 0.016(2) 0.0052(11) 0.0007(10) 0.0005(10)
O2 0.015(2) 0.015(2) 0.015(2) 0.0050(11) 0.0003(10) 0.0003(10)
O3 0.020(2) 0.020(2) 0.020(2) 0.0063(11) 0.0006(10) 0.0005(10)
O4 0.027(10) 0.007(9) 0.017(9) 0.002(7) 0.002(7) -0.002(7)

_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
Pb1 O2 2.44(2) 2_657 ?
Pb1 O2 2.450(19) 1_455 ?
Pb1 O1 2.700(19) . ?
Pb1 O4 2.74(2) 1_455 ?
Pb1 I1 3.135(2) . ?
Sn1 O3 2.104(19) . ?
Sn1 O4 2.15(2) 2_656 ?
Sn1 O1 2.210(19) . ?
P1 O2 1.536(19) . ?
P1 O1 1.540(19) . ?
P1 O3 1.54(2) 1_655 ?
P1 O4 1.56(2) . ?
O2 Pb1 2.44(2) 2_657 ?
O2 Pb1 2.450(18) 1_655 ?
O3 P1 1.54(2) 1_455 ?
O4 Sn1 2.15(2) 2_656 ?
O4 Pb1 2.74(2) 1_655 ?

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 Pb1 O2 70.5(7) 2_657 1_455 ?
O2 Pb1 O1 98.0(6) 2_657 . ?
O2 Pb1 O1 78.2(6) 1_455 . ?
O2 Pb1 O4 126.0(6) 2_657 1_455 ?
O2 Pb1 O4 55.5(6) 1_455 1_455 ?
O1 Pb1 O4 71.7(6) . 1_455 ?
O2 Pb1 I1 87.3(4) 2_657 . ?
O2 Pb1 I1 84.3(4) 1_455 . ?
O1 Pb1 I1 158.8(4) . . ?
O4 Pb1 I1 88.4(4) 1_455 . ?
O3 Sn1 O4 88.2(8) . 2_656 ?
O3 Sn1 O1 85.4(7) . . ?
O4 Sn1 O1 90.9(7) 2_656 . ?
O2 P1 O1 110.7(11) . . ?
O2 P1 O3 110.8(11) . 1_655 ?
O1 P1 O3 107.8(10) . 1_655 ?
O2 P1 O4 103.1(11) . . ?
O1 P1 O4 111.4(11) . . ?
O3 P1 O4 113.0(11) 1_655 . ?
P1 O1 Sn1 115.3(10) . . ?
P1 O1 Pb1 106.8(9) . . ?
Sn1 O1 Pb1 136.7(8) . . ?
P1 O2 Pb1 142.8(11) . 2_657 ?
P1 O2 Pb1 104.7(10) . 1_655 ?
Pb1 O2 Pb1 109.5(7) 2_657 1_655 ?
P1 O3 Sn1 137.7(11) 1_455 . ?
P1 O4 Sn1 138.6(12) . 2_656 ?
P1 O4 Pb1 92.2(9) . 1_655 ?
Sn1 O4 Pb1 128.2(8) 2_656 1_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         6.975
_refine_diff_density_min         -7.055
_refine_diff_density_rms         1.097
