# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1908391'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 I3 Pb1.30 S4'
_chemical_formula_weight         844.38

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

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

_cell_length_a                   19.5549(14)
_cell_length_b                   4.5007(2)
_cell_length_c                   19.9119(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.0050(14)
_cell_angle_gamma                90
_cell_volume                     1532.66(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8864
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.6

_exptl_crystal_description       SHEET
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.659
_exptl_crystal_F_000             1462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    20.839
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_T_max  0.124
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24096
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         28.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2003
_reflns_number_gt                1692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0175P)²+11.8398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2003
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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_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
Pb1 Pb 0.000000 0.000000 0.000000 0.02981(17) Uani 0.6 4 d S T P . .
Pb2 Pb -0.27706(2) 0.000000 -0.36894(2) 0.02786(10) Uani 1 2 d S T P . .
I1 I -0.08883(3) 0.500000 0.04050(3) 0.03037(14) Uani 1 2 d S T P . .
I2 I -0.13401(3) 0.000000 -0.18143(3) 0.02454(12) Uani 1 2 d S T P . .
I3 I -0.18312(3) 0.500000 -0.39826(3) 0.03098(14) Uani 1 2 d S T P . .
S1 S 0.00228(16) -0.2910(8) -0.39846(16) 0.0353(7) Uani 0.5 1 d . . P A -1
S2 S 0.10685(16) -0.2580(8) -0.46379(16) 0.0358(7) Uani 0.5 1 d . . P A -1
C1 C 0.0845(5) 0(150) -0.3483(5) 0.084(5) Uani 0.5 1 d . . P A -1
C2 C 0.1334(5) 0(150) -0.3780(5) 0.060(3) Uani 0.5 1 d . . P A -1
C3 C 0.0229(6) -0.407(2) -0.4715(6) 0.036(4) Uani 0.5 1 d . . P A -1
S3 S 0.10260(17) -0.1056(7) -0.26172(16) 0.0375(8) Uani 0.5 1 d . . P . .
S4 S 0.21741(16) 0.1476(8) -0.33573(16) 0.0370(7) Uani 0.5 1 d . . P . .
C4 C 0.0241(6) 0.000000 -0.2471(5) 0.050(3) Uani 1 2 d S T P A .
H4A H 0.023228 0.216814 -0.243050 0.075 Uiso 0.5 1 calc R U P . .
H4B H 0.030446 -0.090536 -0.199677 0.075 Uiso 0.5 1 calc R U P . .
H4C H -0.025196 -0.067531 -0.290582 0.075 Uiso 0.5 1 calc R U P . .
C5 C 0.2590(5) 0.000000 -0.3969(5) 0.068(4) Uani 1 2 d S T P A .
H5A H 0.270195 -0.212475 -0.386741 0.102 Uiso 0.5 1 calc R U P . .
H5B H 0.307427 0.106380 -0.384585 0.102 Uiso 0.5 1 calc R U P . .
H5C H 0.221056 0.029319 -0.451265 0.102 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I1 3.1766(4) . ?
Pb1 I1 3.1766(4) 5_565 ?
Pb1 I1 3.1766(4) 1_545 ?
Pb1 I1 3.1766(4) 5 ?
Pb1 I2 3.2768(5) . ?
Pb1 I2 3.2768(5) 5 ?
Pb2 I3 3.1337(4) . ?
Pb2 I3 3.1338(4) 1_545 ?
Pb2 I1 3.1400(6) 7_454 ?
Pb2 I2 3.2843(4) 7_444 ?
Pb2 I2 3.2843(4) 7_454 ?
Pb2 I2 3.4113(6) . ?
S1 C3 1.766(11) . ?
S1 C1 2(10) . ?
S2 C3 1.710(11) . ?
S2 C2 2(10) . ?
C1 C2 1(3) . ?
C1 S3 2(10) . ?
C2 S4 2(10) . ?
S3 S3 0.950(6) 6 ?
S3 C4 1.761(8) . ?
S3 H4A 1.832(9) 6 ?
S4 S4 1.328(7) 6 ?
S4 C5 1.884(9) . ?
S4 H5A 1.789(12) 6 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4A 0.980(9) 6 ?
C4 H4B 0.98(5) 6 ?
C4 H4C 0.98(4) 6 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5A 0.98(5) 6 ?
C5 H5B 0.98(9) 6 ?
C5 H5C 0.98(3) 6 ?

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 Pb1 I1 89.789(13) . 5_565 ?
I1 Pb1 I1 90.211(13) . 1_545 ?
I1 Pb1 I1 180.000(17) 5_565 1_545 ?
I1 Pb1 I1 180.0 . 5 ?
I1 Pb1 I1 90.211(13) 5_565 5 ?
I1 Pb1 I1 89.789(13) 1_545 5 ?
I1 Pb1 I2 92.091(11) . . ?
I1 Pb1 I2 87.909(11) 5_565 . ?
I1 Pb1 I2 92.091(11) 1_545 . ?
I1 Pb1 I2 87.909(11) 5 . ?
I1 Pb1 I2 87.908(11) . 5 ?
I1 Pb1 I2 92.092(11) 5_565 5 ?
I1 Pb1 I2 87.908(11) 1_545 5 ?
I1 Pb1 I2 92.092(11) 5 5 ?
I2 Pb1 I2 180.0 . 5 ?
I3 Pb2 I3 91.797(15) . 1_545 ?
I3 Pb2 I1 93.043(14) . 7_454 ?
I3 Pb2 I1 93.043(14) 1_545 7_454 ?
I3 Pb2 I2 173.738(15) . 7_444 ?
I3 Pb2 I2 90.571(9) 1_545 7_444 ?
I1 Pb2 I2 92.620(13) 7_454 7_444 ?
I3 Pb2 I2 90.570(9) . 7_454 ?
I3 Pb2 I2 173.738(15) 1_545 7_454 ?
I1 Pb2 I2 92.620(13) 7_454 7_454 ?
I2 Pb2 I2 86.501(13) 7_444 7_454 ?
I3 Pb2 I2 87.719(14) . . ?
I3 Pb2 I2 87.719(14) 1_545 . ?
I1 Pb2 I2 178.904(16) 7_454 . ?
I2 Pb2 I2 86.583(12) 7_444 . ?
I2 Pb2 I2 86.583(12) 7_454 . ?
Pb2 I1 Pb1 89.704(12) 7_454 1_565 ?
Pb2 I1 Pb1 89.704(12) 7_454 . ?
Pb1 I1 Pb1 90.211(13) 1_565 . ?
Pb1 I2 Pb2 85.532(11) . 7_444 ?
Pb1 I2 Pb2 85.532(11) . 7_454 ?
Pb2 I2 Pb2 86.502(13) 7_444 7_454 ?
Pb1 I2 Pb2 178.555(16) . . ?
Pb2 I2 Pb2 93.418(12) 7_444 . ?
Pb2 I2 Pb2 93.418(12) 7_454 . ?
Pb2 I3 Pb2 91.798(16) 1_565 . ?
C3 S1 C1 99(10) . . ?
C3 S2 C2 99(10) . . ?
C2 C1 S3 128(10) . . ?
C2 C1 S1 111(10) . . ?
S3 C1 S1 93(10) . . ?
C1 C2 S4 123(10) . . ?
C1 C2 S2 117(10) . . ?
S4 C2 S2 119(10) . . ?
S2 C3 S1 113.7(6) . . ?
S3 S3 C1 73(10) 6 . ?
S3 S3 C4 74.35(12) 6 . ?
C1 S3 C4 109(10) . . ?
S3 S3 H4A 105.86(17) 6 6 ?
C1 S3 H4A 121(10) . 6 ?
C4 S3 H4A 31.6(3) . 6 ?
S4 S4 C2 65(10) 6 . ?
S4 S4 C5 69.35(14) 6 . ?
C2 S4 C5 100(10) . . ?
S4 S4 H5A 99.4(7) 6 6 ?
C2 S4 H5A 120(10) . 6 ?
C5 S4 H5A 30.8(14) . 6 ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C4 H4A 78.24(13) . 6 ?
H4A C4 H4A 169.4 . 6 ?
H4B C4 H4A 60.3 . 6 ?
H4C C4 H4A 73.5 . 6 ?
S3 C4 H4B 123.9(5) . 6 ?
H4A C4 H4B 60.3 . 6 ?
H4B C4 H4B 49.1 . 6 ?
H4C C4 H4B 126.2 . 6 ?
H4A C4 H4B 109.5 6 6 ?
S3 C4 H4C 120.0(11) . 6 ?
H4A C4 H4C 73.5 . 6 ?
H4B C4 H4C 126.2 . 6 ?
H4C C4 H4C 36.1 . 6 ?
H4A C4 H4C 109.5 6 6 ?
H4B C4 H4C 109.5 6 6 ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S4 C5 H5A 69.21(15) . 6 ?
H5A C5 H5A 154.7 . 6 ?
H5B C5 H5A 51.7 . 6 ?
H5C C5 H5A 94.0 . 6 ?
S4 C5 H5B 132.7(4) . 6 ?
H5A C5 H5B 51.7 . 6 ?
H5B C5 H5B 58.5 . 6 ?
H5C C5 H5B 117.7 . 6 ?
H5A C5 H5B 109.5 6 6 ?
S4 C5 H5C 115(4) . 6 ?
H5A C5 H5C 94.0 . 6 ?
H5B C5 H5C 117.7 . 6 ?
H5C C5 H5C 15.5 . 6 ?
H5A C5 H5C 109.5 6 6 ?
H5B C5 H5C 109.5 6 6 ?

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
S3 C1 C2 S4 -51(100) . . . . ?
S1 C1 C2 S4 -163(100) . . . . ?
S3 C1 C2 S2 116(100) . . . . ?
S1 C1 C2 S2 4(100) . . . . ?
C2 S2 C3 S1 -4(100) . . . . ?
C1 S1 C3 S2 6(100) . . . . ?
C2 C1 S3 S3 104(100) . . . 6 ?
S1 C1 S3 S3 -136(100) . . . 6 ?
C2 C1 S3 C4 170(100) . . . . ?
S1 C1 S3 C4 -70(100) . . . . ?
C1 C2 S4 S4 107(100) . . . 6 ?
S2 C2 S4 S4 -60(100) . . . 6 ?
C1 C2 S4 C5 169(100) . . . . ?
S2 C2 S4 C5 2(100) . . . . ?

_refine_diff_density_max         1.651
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.209

