# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_3fmpmasni_a
_database_code_depnum_ccdc_archive 'CCDC 2211886'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2022-10-09 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(I8 Sn2), 2(C8 H9 F3 N)'
_chemical_formula_sum            'C16 H18 F6 I4 N2 Sn'
_chemical_formula_weight         978.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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                   18.3143(10)
_cell_length_b                   8.5322(4)
_cell_length_c                   8.6166(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.786(2)
_cell_angle_gamma                90
_cell_volume                     1334.03(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    5.633
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1413 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.8146. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1715
_reflns_number_total             2353
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00079(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.021
_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)+(0.0135P)²+2.3426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3)
2.c Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5000 1.0000 0.5000 0.0373(2) Uani 1 2 d S T P . .
I1 I 0.52773(3) 0.80061(5) 0.20851(6) 0.05400(18) Uani 1 1 d . . . . .
I2 I 0.32929(3) 0.93706(6) 0.43917(6) 0.05812(19) Uani 1 1 d . . . . .
N1 N 0.3529(3) 0.5230(7) 0.5119(8) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.3933 0.4938 0.4725 0.082 Uiso 1 1 calc GR . . . .
H1B H 0.3558 0.4907 0.6108 0.082 Uiso 1 1 calc GR . . . .
H1C H 0.3490 0.6269 0.5085 0.082 Uiso 1 1 calc GR . . . .
F3 F 0.0441(5) 0.3549(10) 0.8773(9) 0.164(3) Uani 1 1 d . . . . .
C2 C 0.2219(2) 0.4578(6) 0.5084(6) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.1844(3) 0.5973(5) 0.5237(6) 0.071(3) Uani 1 1 d G . . . .
H7 H 0.1971 0.6870 0.4721 0.085 Uiso 1 1 calc R . . . .
C6 C 0.1278(3) 0.6029(5) 0.6162(7) 0.076(3) Uani 1 1 d G . . . .
H6 H 0.1027 0.6962 0.6264 0.091 Uiso 1 1 calc R . . . .
C5 C 0.1089(3) 0.4689(7) 0.6933(6) 0.063(2) Uani 1 1 d G . . . .
C4 C 0.1464(3) 0.3294(5) 0.6780(6) 0.067(2) Uani 1 1 d G . . . .
H4 H 0.1337 0.2397 0.7297 0.080 Uiso 1 1 calc R . . . .
C3 C 0.2030(3) 0.3238(5) 0.5856(6) 0.059(2) Uani 1 1 d G . . . .
H3 H 0.2281 0.2305 0.5753 0.071 Uiso 1 1 calc R . . . .
C1 C 0.2865(5) 0.4514(10) 0.4174(10) 0.069(2) Uani 1 1 d . . . . .
H1D H 0.2969 0.3433 0.3931 0.083 Uiso 1 1 calc R . . . .
H1E H 0.2748 0.5079 0.3195 0.083 Uiso 1 1 calc R . . . .
F1 F -0.0130(4) 0.4953(12) 0.7251(10) 0.181(4) Uani 1 1 d . . . . .
F2 F 0.0596(5) 0.5883(12) 0.8938(12) 0.237(7) Uani 1 1 d . . . . .
C8 C 0.0523(6) 0.4800(14) 0.7980(15) 0.091(3) 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 I1 3.1315(5) 3_676 ?
Sn1 I1 3.1333(4) 2_655 ?
Sn1 I1 3.1315(5) . ?
Sn1 I1 3.1333(4) 4_576 ?
Sn1 I2 3.1455(6) . ?
Sn1 I2 3.1455(6) 3_676 ?
I1 Sn1 3.1333(4) 2_645 ?
N1 C1 1.498(10) . ?
F3 C8 1.287(11) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.507(8) . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C8 1.466(10) . ?
C4 C3 1.3900 . ?
F1 C8 1.280(13) . ?
F2 C8 1.235(12) . ?

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
I1 Sn1 I1 180.0 3_676 . ?
I1 Sn1 I1 90.923(6) . 2_655 ?
I1 Sn1 I1 89.077(6) 3_676 2_655 ?
I1 Sn1 I1 90.923(6) 3_676 4_576 ?
I1 Sn1 I1 89.077(6) . 4_576 ?
I1 Sn1 I1 180.0 4_576 2_655 ?
I1 Sn1 I2 87.934(14) 2_655 . ?
I1 Sn1 I2 92.244(14) . . ?
I1 Sn1 I2 87.755(14) 3_676 . ?
I1 Sn1 I2 87.934(14) 4_576 3_676 ?
I1 Sn1 I2 92.066(14) 4_576 . ?
I1 Sn1 I2 92.066(14) 2_655 3_676 ?
I1 Sn1 I2 92.245(14) 3_676 3_676 ?
I1 Sn1 I2 87.756(14) . 3_676 ?
I2 Sn1 I2 180.0 3_676 . ?
Sn1 I1 Sn1 150.846(18) . 2_645 ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 118.9(5) . . ?
C6 C7 C2 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 119.0(6) . . ?
C4 C5 C8 120.9(6) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
N1 C1 C2 109.8(6) . . ?
F3 C8 C5 114.6(9) . . ?
F1 C8 F3 100.2(10) . . ?
F1 C8 C5 113.3(10) . . ?
F2 C8 F3 106.0(11) . . ?
F2 C8 C5 116.0(9) . . ?
F2 C8 F1 105.2(11) . . ?

_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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2234210'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(I8 Pb Sn), 2(C8 H9 F3 N)'
_chemical_formula_sum            'C16 H18 F6 I4 N2 Pb0.50 Sn0.50'
_chemical_formula_weight         1022.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
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                   18.404(4)
_cell_length_b                   8.5313(16)
_cell_length_c                   8.6674(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.850(4)
_cell_angle_gamma                90
_cell_volume                     1348.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    8.229
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1277 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.5811. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7098
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2069
_reflns_number_total             2345
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+0.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Shared sites
{Pb01, Sn01}
3. Restrained distances
 C3B-C009 \\sim C3B-F1B \\sim C3B-F2B \\sim C3B-F4B
 with sigma of 0.02
 F4A-F2A \\sim F4A-F1A \\sim F2A-F1A
 with sigma of 0.04
 C3A-C009 \\sim C3A-F4A \\sim C3A-F2A \\sim C3A-F1A
 with sigma of 0.02
 C3A-C009 \\sim C3B-C009
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Pb01) = Uanis(Sn01)
5. Rigid body (RIGU) restrains
 N004, C00E, C007, C00A, C00B, C00D, C008, C009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, F4A, F2A, F1A, C009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, F2B, C3B, F4B, C009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2A, C3A, F1A, F4A, C009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C009, C3A, F2A, F1A, F4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, F4A, F1A, F2A, C009
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4B, C3B, F2B, F1B, C009
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(F1B)=Sof(F2B)=Sof(C3B)=Sof(F4B)=1-FVAR(1)
 Sof(C3A)=Sof(F4A)=Sof(F2A)=Sof(F1A)=FVAR(1)
 Fixed Sof: Pb01(0.25) Sn01(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C00E(H00G,H00H)
7.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00D), C00B(H00E), C00D(H00F)
7.c Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pb01 Pb 0.0000 0.5000 0.0000 0.03453(18) Uani 0.5 2 d S T P A 1
I002 I 0.02869(3) 0.80555(5) 0.20441(5) 0.0491(2) Uani 1 1 d . . . . .
I003 I 0.17133(3) 0.43646(6) 0.06124(6) 0.0535(2) Uani 1 1 d . . . . .
N004 N 0.1477(4) 0.4746(8) 0.4858(9) 0.0605(18) Uani 1 1 d . U . . .
H00A H 0.1501 0.4840 0.3843 0.073 Uiso 1 1 calc GR . . . .
H00B H 0.1077 0.5230 0.5088 0.073 Uiso 1 1 calc GR . . . .
H00C H 0.1457 0.3736 0.5104 0.073 Uiso 1 1 calc GR . . . .
C007 C 0.2779(4) 0.5415(10) 0.4892(10) 0.0516(17) Uani 1 1 d . U . . .
C008 C 0.3563(6) 0.6697(11) 0.3197(11) 0.068(2) Uani 1 1 d . U . . .
H008 H 0.3705 0.7600 0.2716 0.082 Uiso 1 1 calc R . . . .
C009 C 0.3918(5) 0.5316(10) 0.3011(11) 0.0593(17) Uani 1 1 d D U . . .
C00A C 0.3168(5) 0.4050(10) 0.4734(11) 0.062(2) Uani 1 1 d . U . . .
H00D H 0.3051 0.3152 0.5258 0.075 Uiso 1 1 calc R . . . .
C00B C 0.2979(5) 0.6772(11) 0.4117(11) 0.064(2) Uani 1 1 d . U . . .
H00E H 0.2730 0.7710 0.4207 0.076 Uiso 1 1 calc R . . . .
C00D C 0.3720(5) 0.3990(11) 0.3822(12) 0.066(2) Uani 1 1 d . U . . .
H00F H 0.3969 0.3052 0.3738 0.079 Uiso 1 1 calc R . . . .
C00E C 0.2149(5) 0.5481(12) 0.5770(11) 0.066(2) Uani 1 1 d . U . . .
H00G H 0.2045 0.6564 0.5999 0.079 Uiso 1 1 calc R . . . .
H00H H 0.2269 0.4932 0.6752 0.079 Uiso 1 1 calc R . . . .
Sn01 Sn 0.0000 0.5000 0.0000 0.03453(18) Uani 0.5 2 d S T P A 2
F1B F 0.4201(17) 0.584(4) 0.061(3) 0.090(6) Uani 0.253(14) 1 d D U . B 2
F2B F 0.5034(15) 0.438(4) 0.236(4) 0.089(7) Uani 0.253(14) 1 d D U . B 2
C3B C 0.4415(13) 0.519(4) 0.199(2) 0.081(5) Uani 0.253(14) 1 d D U . B 2
F4B F 0.4162(14) 0.463(4) 0.055(3) 0.085(6) Uani 0.253(14) 1 d D U . B 2
C3A C 0.4490(7) 0.5259(16) 0.2081(15) 0.091(2) Uani 0.747(14) 1 d D U . B 1
F4A F 0.4501(7) 0.3961(13) 0.1201(15) 0.114(3) Uani 0.747(14) 1 d D U . B 1
F2A F 0.5170(5) 0.5189(16) 0.2860(15) 0.109(3) Uani 0.747(14) 1 d D U . B 1
F1A F 0.4585(6) 0.6561(13) 0.1269(13) 0.109(3) Uani 0.747(14) 1 d D U . B 1


_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
Pb01 I002 3.1555(6) 3_565 ?
Pb01 I002 3.1566(6) 4_575 ?
Pb01 I002 3.1556(6) . ?
Pb01 I002 3.1566(6) 2_545 ?
Pb01 I003 3.1719(8) . ?
Pb01 I003 3.1720(8) 3_565 ?
I002 Pb01 3.1566(6) 2 ?
I002 Sn01 3.1566(6) 2 ?
I002 Sn01 3.1556(6) . ?
I003 Sn01 3.1719(8) . ?
N004 C00E 1.509(11) . ?
C007 C00A 1.383(12) . ?
C007 C00B 1.412(13) . ?
C007 C00E 1.474(12) . ?
C008 C009 1.368(14) . ?
C008 C00B 1.425(15) . ?
C009 C00D 1.406(12) . ?
C009 C3B 1.359(15) . ?
C009 C3A 1.411(12) . ?
C00A C00D 1.372(13) . ?
Sn01 I002 3.1566(6) 4_575 ?
Sn01 I002 3.1555(6) 3_565 ?
Sn01 I002 3.1566(6) 2_545 ?
Sn01 I003 3.1720(8) 3_565 ?
F1B C3B 1.329(15) . ?
F2B C3B 1.333(15) . ?
C3B F4B 1.363(16) . ?
C3A F4A 1.346(12) . ?
C3A F2A 1.340(12) . ?
C3A F1A 1.339(12) . ?

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
I002 Pb01 I002 180.0 3_565 . ?
I002 Pb01 I002 90.696(14) . 2_545 ?
I002 Pb01 I002 89.304(15) 3_565 2_545 ?
I002 Pb01 I002 90.696(15) 3_565 4_575 ?
I002 Pb01 I002 89.304(14) . 4_575 ?
I002 Pb01 I002 180.000(19) 4_575 2_545 ?
I002 Pb01 I003 92.696(15) 4_575 3_565 ?
I002 Pb01 I003 87.761(14) 3_565 3_565 ?
I002 Pb01 I003 92.696(15) 2_545 . ?
I002 Pb01 I003 87.760(14) . . ?
I002 Pb01 I003 92.240(14) . 3_565 ?
I002 Pb01 I003 87.304(15) 4_575 . ?
I002 Pb01 I003 92.238(14) 3_565 . ?
I002 Pb01 I003 87.304(15) 2_545 3_565 ?
I003 Pb01 I003 180.0 . 3_565 ?
Pb01 I002 Pb01 148.884(18) . 2 ?
Sn01 I002 Sn01 148.884(18) . 2 ?
C00A C007 C00B 118.2(8) . . ?
C00A C007 C00E 122.5(8) . . ?
C00B C007 C00E 119.3(9) . . ?
C009 C008 C00B 120.9(9) . . ?
C008 C009 C00D 118.3(8) . . ?
C008 C009 C3A 120.2(9) . . ?
C00D C009 C3A 121.5(9) . . ?
C3B C009 C008 121.3(16) . . ?
C3B C009 C00D 120.3(17) . . ?
C00D C00A C007 121.4(8) . . ?
C007 C00B C008 119.6(9) . . ?
C00A C00D C009 121.4(8) . . ?
C007 C00E N004 111.1(7) . . ?
I002 Sn01 I002 89.304(15) 3_565 2_545 ?
I002 Sn01 I002 89.304(14) . 4_575 ?
I002 Sn01 I002 180.0 3_565 . ?
I002 Sn01 I002 90.696(14) . 2_545 ?
I002 Sn01 I002 90.696(15) 3_565 4_575 ?
I002 Sn01 I002 180.000(19) 4_575 2_545 ?
I002 Sn01 I003 92.238(14) 3_565 . ?
I002 Sn01 I003 87.761(14) 3_565 3_565 ?
I002 Sn01 I003 87.304(15) 2_545 3_565 ?
I002 Sn01 I003 87.760(14) . . ?
I002 Sn01 I003 92.240(14) . 3_565 ?
I002 Sn01 I003 87.304(15) 4_575 . ?
I002 Sn01 I003 92.696(15) 2_545 . ?
I002 Sn01 I003 92.696(15) 4_575 3_565 ?
I003 Sn01 I003 180.0 . 3_565 ?
C009 C3B F4B 117(2) . . ?
F1B C3B C009 114.0(18) . . ?
F1B C3B F2B 125(2) . . ?
F1B C3B F4B 45(2) . . ?
F2B C3B C009 120.9(19) . . ?
F2B C3B F4B 102(3) . . ?
F4A C3A C009 114.9(10) . . ?
F2A C3A C009 115.5(11) . . ?
F2A C3A F4A 99.4(11) . . ?
F1A C3A C009 115.7(11) . . ?
F1A C3A F4A 111.8(12) . . ?
F1A C3A F2A 97.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
