# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_perodmso
_database_code_depnum_ccdc_archive 'CCDC 1881162'
loop_
_audit_author_name
_audit_author_address
'Atsushi Wakamiya'
;Kyoto University
Japan
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'MA2Pb3I8 DMSO complex'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 I8 N2 O2 Pb3 S2'
_chemical_formula_weight         1857.16

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           orthorhombic
_symmetry_space_group_name_H-M   Cmc21

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

_cell_length_a                   4.5887(9)
_cell_length_b                   27.262(5)
_cell_length_c                   26.789(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3351.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3525
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      25.50
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    22.534
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.0996
_exptl_absorpt_correction_T_max  0.6614
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoKa
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II ULTRA'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8343
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3525
_reflns_number_gt                3315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP 3 for windows'
_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/[?s²(Fo²)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²?l³/sin(2?q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3525
_refine_ls_number_parameters     148
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.002
_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 1.0000 0.12124(3) 0.08461(3) 0.01326(17) Uani 1 2 d S . .
Pb2 Pb 0.5000 0.00954(3) -0.01933(3) 0.0159(2) Uani 1 2 d S . .
Pb3 Pb 0.5000 0.23532(3) 0.18962(3) 0.0176(2) Uani 1 2 d S . .
I1 I 0.5000 0.20206(5) 0.06485(5) 0.0154(3) Uani 1 2 d S . .
I3 I 1.0000 0.09577(5) -0.03326(4) 0.0139(3) Uani 1 2 d S . .
I6 I 1.0000 0.14896(5) 0.20013(5) 0.0158(3) Uani 1 2 d S . .
I2 I 0.5000 0.04166(4) 0.10686(5) 0.0155(3) Uani 1 2 d S . .
I4 I 0.0000 -0.06523(4) 0.01124(5) 0.0158(3) Uani 1 2 d S . .
I7 I 1.0000 0.31265(5) 0.16661(5) 0.0169(3) Uani 1 2 d S . .
I5 I 0.5000 -0.01449(5) -0.12982(5) 0.0253(3) Uani 1 2 d S . .
I8 I 0.5000 0.25386(5) 0.30057(5) 0.0290(4) Uani 1 2 d S . .
S2 S 0.3590(16) 0.1997(2) 0.4643(2) 0.0180(14) Uani 0.50 1 d PU A -1
S1 S -0.1463(15) 0.0541(2) 0.7220(3) 0.0189(14) Uani 0.50 1 d PU B -1
O2 O 0.5000 0.1626(5) 0.4258(5) 0.032(4) Uani 1 2 d S . .
C1 C 0.037(9) 0.0671(8) 0.6639(8) 0.018(5) Uani 0.50 1 d PU B -1
H1 H -0.0417 0.0972 0.6494 0.027 Uiso 0.50 1 calc PR B -1
H2 H 0.0073 0.0398 0.6407 0.027 Uiso 1 2 calc SR B -1
H3 H 0.2464 0.0712 0.6701 0.027 Uiso 0.50 1 calc PR B -1
C2 C 0.046(7) -0.0012(8) 0.7382(10) 0.021(5) Uani 0.50 1 d PU B -1
H4 H -0.0290 -0.0138 0.7700 0.032 Uiso 0.50 1 calc PR B -1
H5 H 0.2541 0.0059 0.7414 0.032 Uiso 0.50 1 calc PR B -1
H6 H 0.0162 -0.0258 0.7120 0.032 Uiso 0.50 1 calc PR B -1
C3 C 0.550(7) 0.2542(8) 0.4469(9) 0.020(5) Uani 0.50 1 d PU A -1
H7 H 0.4679 0.2671 0.4157 0.031 Uiso 0.50 1 calc PR A -1
H8 H 0.7564 0.2466 0.4420 0.031 Uiso 0.50 1 calc PR A -1
H9 H 0.5293 0.2788 0.4733 0.031 Uiso 0.50 1 calc PR A -1
C4 C 0.467(10) 0.1873(8) 0.5198(8) 0.022(5) Uani 0.50 1 d PU A -1
H10 H 0.3697 0.1576 0.5316 0.033 Uiso 0.50 1 calc PR A -1
H11 H 0.4202 0.2148 0.5420 0.033 Uiso 0.50 1 calc PR A -1
H12 H 0.6787 0.1821 0.5196 0.033 Uiso 0.50 1 calc PR A -1
O1 O 0.0000 0.0941(5) 0.7587(6) 0.035(4) Uani 1 2 d S . .
C5 C 0.964(7) 0.1178(6) 0.3870(7) 0.013(4) Uiso 0.25 1 d P C -1
H31 H 0.9160 0.0828 0.3922 0.019 Uiso 0.25 1 d P D -1
H32 H 0.8189 0.1379 0.4048 0.019 Uiso 0.25 1 d P E -1
H33 H 1.1572 0.1247 0.3993 0.019 Uiso 0.25 1 d P F -1
C6 C 0.459(6) 0.1419(7) 0.7933(7) 0.014(4) Uiso 0.25 1 d P G -1
H37 H 0.2968 0.1170 0.7892 0.021 Uiso 0.25 1 d P H -1
H38 H 0.6176 0.1315 0.7710 0.021 Uiso 0.25 1 d P I -1
H39 H 0.3949 0.1733 0.7883 0.021 Uiso 0.25 1 d P J -1
N16 N 0.576(4) 0.1354(7) 0.8498(8) 0.014(4) Uiso 0.25 1 d P G -1
H140 H 0.5824 0.1001 0.8596 0.021 Uiso 0.25 1 d P K -1
H141 H 0.4452 0.1525 0.8727 0.021 Uiso 0.25 1 d P L -1
H142 H 0.7724 0.1488 0.8524 0.021 Uiso 0.25 1 d P M -1
N15 N 0.945(5) 0.1308(7) 0.3333(7) 0.013(4) Uiso 0.25 1 d P C -1
H134 H 1.0525 0.1595 0.3250 0.019 Uiso 0.25 1 d P N -1
H135 H 0.7418 0.1331 0.3218 0.019 Uiso 0.25 1 d P O -1
H136 H 1.0337 0.1022 0.3128 0.019 Uiso 0.25 1 d P P -1
N5 N 0.964(7) 0.1178(6) 0.3870(7) 0.013(4) Uiso 0.25 1 d P Q -2
H131 H 0.9160 0.0828 0.3922 0.019 Uiso 0.25 1 d P R -2
H132 H 0.8189 0.1379 0.4048 0.019 Uiso 0.25 1 d P S -2
H133 H 1.1572 0.1247 0.3993 0.019 Uiso 0.25 1 d P T -2
C15 C 0.945(5) 0.1308(7) 0.3333(7) 0.013(4) Uiso 0.25 1 d P Q -2
H34 H 1.0525 0.1595 0.3250 0.019 Uiso 0.25 1 d P U -2
H35 H 0.7418 0.1331 0.3218 0.019 Uiso 0.25 1 d P V -2
H36 H 1.0337 0.1022 0.3128 0.019 Uiso 0.25 1 d P W -2
N6 N 0.459(6) 0.1419(7) 0.7933(7) 0.014(4) Uiso 0.25 1 d P X -2
H137 H 0.2968 0.1170 0.7892 0.021 Uiso 0.25 1 d P Y -2
H138 H 0.6176 0.1315 0.7710 0.021 Uiso 0.25 1 d P Z -2
H139 H 0.3949 0.1733 0.7883 0.021 Uiso 0.25 1 d P A -2
C16 C 0.576(4) 0.1354(7) 0.8498(8) 0.014(4) Uiso 0.25 1 d P X -2
H40 H 0.5824 0.1001 0.8596 0.021 Uiso 0.25 1 d P B -2
H41 H 0.4452 0.1525 0.8727 0.021 Uiso 0.25 1 d P C -2
H42 H 0.7724 0.1488 0.8524 0.021 Uiso 0.25 1 d P D -2


_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 I6 3.1856(16) . ?
Pb1 I2 3.2134(10) . ?
Pb1 I2 3.2134(10) 1_655 ?
Pb1 I1 3.2246(10) 1_655 ?
Pb1 I1 3.2246(10) . ?
Pb1 I3 3.2331(15) . ?
Pb2 I5 3.0317(17) . ?
Pb2 I4 3.1764(10) . ?
Pb2 I4 3.1764(10) 1_655 ?
Pb2 I3 3.3061(10) . ?
Pb2 I3 3.3061(10) 1_455 ?
Pb3 I8 3.0150(16) . ?
Pb3 I7 3.1762(11) . ?
Pb3 I7 3.1762(11) 1_455 ?
Pb3 I6 3.2993(11) 1_455 ?
Pb3 I6 3.2993(11) . ?
I1 Pb1 3.2246(10) 1_455 ?
I3 Pb2 3.3061(10) 1_655 ?
I6 Pb3 3.2993(11) 1_655 ?
I2 Pb1 3.2134(10) 1_455 ?
I4 Pb2 3.1764(10) 1_455 ?
I7 Pb3 3.1762(11) 1_655 ?
S2 O2 1.584(13) . ?
S2 C4 1.60(3) . ?
S2 C3 1.78(3) . ?
S1 O1 1.615(14) . ?
S1 C2 1.80(3) . ?
S1 C1 1.80(3) . ?
O2 S2 1.584(13) 3_655 ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C2 H4 0.9800 . ?
C2 H5 0.9800 . ?
C2 H6 0.9800 . ?
C3 H7 0.9800 . ?
C3 H8 0.9800 . ?
C3 H9 0.9800 . ?
C4 H10 0.9800 . ?
C4 H11 0.9800 . ?
C4 H12 0.9800 . ?
O1 S1 1.615(14) 3 ?
C5 N15 1.48(3) . ?
C5 H31 0.988(18) . ?
C5 H32 0.99(3) . ?
C5 H33 0.96(3) . ?
C5 H131 0.988(18) . ?
C5 H132 0.99(3) . ?
C5 H133 0.96(3) . ?
C6 N16 1.61(3) . ?
C6 H37 1.01(2) . ?
C6 H38 0.98(3) . ?
C6 H39 0.916(19) . ?
C6 H137 1.01(2) . ?
C6 H138 0.98(3) . ?
C6 H139 0.916(19) . ?
N16 H140 1.00(2) . ?
N16 H141 0.98(2) . ?
N16 H142 0.98(2) . ?
N16 H40 1.00(2) . ?
N16 H41 0.98(2) . ?
N16 H42 0.98(2) . ?
N15 H134 0.952(19) . ?
N15 H135 0.98(2) . ?
N15 H136 1.037(19) . ?
N15 H34 0.952(19) . ?
N15 H35 0.98(2) . ?
N15 H36 1.037(19) . ?

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
I6 Pb1 I2 88.85(3) . . ?
I6 Pb1 I2 88.85(3) . 1_655 ?
I2 Pb1 I2 91.12(4) . 1_655 ?
I6 Pb1 I1 89.85(3) . 1_655 ?
I2 Pb1 I1 178.68(5) . 1_655 ?
I2 Pb1 I1 89.07(2) 1_655 1_655 ?
I6 Pb1 I1 89.85(3) . . ?
I2 Pb1 I1 89.07(2) . . ?
I2 Pb1 I1 178.68(5) 1_655 . ?
I1 Pb1 I1 90.72(4) 1_655 . ?
I6 Pb1 I3 178.68(4) . . ?
I2 Pb1 I3 92.07(3) . . ?
I2 Pb1 I3 92.07(3) 1_655 . ?
I1 Pb1 I3 89.22(3) 1_655 . ?
I1 Pb1 I3 89.22(3) . . ?
I5 Pb2 I4 96.49(3) . . ?
I5 Pb2 I4 96.49(3) . 1_655 ?
I4 Pb2 I4 92.49(4) . 1_655 ?
I5 Pb2 I3 92.49(3) . . ?
I4 Pb2 I3 170.64(4) . . ?
I4 Pb2 I3 89.09(3) 1_655 . ?
I5 Pb2 I3 92.49(3) . 1_455 ?
I4 Pb2 I3 89.09(3) . 1_455 ?
I4 Pb2 I3 170.64(4) 1_655 1_455 ?
I3 Pb2 I3 87.89(4) . 1_455 ?
I8 Pb3 I7 94.59(4) . . ?
I8 Pb3 I7 94.59(4) . 1_455 ?
I7 Pb3 I7 92.50(4) . 1_455 ?
I8 Pb3 I6 92.04(3) . 1_455 ?
I7 Pb3 I6 172.97(4) . 1_455 ?
I7 Pb3 I6 89.30(3) 1_455 1_455 ?
I8 Pb3 I6 92.04(3) . . ?
I7 Pb3 I6 89.30(3) . . ?
I7 Pb3 I6 172.97(4) 1_455 . ?
I6 Pb3 I6 88.12(4) 1_455 . ?
Pb1 I1 Pb1 90.72(4) 1_455 . ?
Pb1 I3 Pb2 92.43(3) . 1_655 ?
Pb1 I3 Pb2 92.43(3) . . ?
Pb2 I3 Pb2 87.89(4) 1_655 . ?
Pb1 I6 Pb3 94.95(3) . 1_655 ?
Pb1 I6 Pb3 94.95(3) . . ?
Pb3 I6 Pb3 88.12(4) 1_655 . ?
Pb1 I2 Pb1 91.12(4) . 1_455 ?
Pb2 I4 Pb2 92.49(4) . 1_455 ?
Pb3 I7 Pb3 92.50(4) . 1_655 ?
O2 S2 C4 110.0(13) . . ?
O2 S2 C3 99.2(11) . . ?
C4 S2 C3 105.4(15) . . ?
O1 S1 C2 102.4(10) . . ?
O1 S1 C1 101.5(11) . . ?
C2 S1 C1 98.3(14) . . ?
S2 O2 S2 48.2(6) . 3_655 ?
S1 C1 H1 109.5 . . ?
S1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
S1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
S1 C2 H4 109.5 . . ?
S1 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
S1 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
S2 C3 H7 109.5 . . ?
S2 C3 H8 109.5 . . ?
H7 C3 H8 109.5 . . ?
S2 C3 H9 109.5 . . ?
H7 C3 H9 109.5 . . ?
H8 C3 H9 109.5 . . ?
S2 C4 H10 109.5 . . ?
S2 C4 H11 109.5 . . ?
H10 C4 H11 109.5 . . ?
S2 C4 H12 109.5 . . ?
H10 C4 H12 109.5 . . ?
H11 C4 H12 109.5 . . ?
S1 O1 S1 49.1(7) . 3 ?
N15 C5 H31 110.8(17) . . ?
N15 C5 H32 107(2) . . ?
H31 C5 H32 108(3) . . ?
N15 C5 H33 110(2) . . ?
H31 C5 H33 110(2) . . ?
H32 C5 H33 110.2(18) . . ?
N15 C5 H131 110.8(17) . . ?
H31 C5 H131 0.0 . . ?
H32 C5 H131 108(3) . . ?
H33 C5 H131 110(2) . . ?
N15 C5 H132 107(2) . . ?
H31 C5 H132 108(3) . . ?
H32 C5 H132 0.0 . . ?
H33 C5 H132 110.2(18) . . ?
H131 C5 H132 108(3) . . ?
N15 C5 H133 110(2) . . ?
H31 C5 H133 110(2) . . ?
H32 C5 H133 110.2(18) . . ?
H33 C5 H133 0.0 . . ?
H131 C5 H133 110(2) . . ?
H132 C5 H133 110.2(18) . . ?
N16 C6 H37 105.8(16) . . ?
N16 C6 H38 107(2) . . ?
H37 C6 H38 106.5(17) . . ?
N16 C6 H39 110.3(17) . . ?
H37 C6 H39 112(3) . . ?
H38 C6 H39 115(2) . . ?
N16 C6 H137 105.8(16) . . ?
H37 C6 H137 0.0 . . ?
H38 C6 H137 106.5(17) . . ?
H39 C6 H137 112(3) . . ?
N16 C6 H138 107(2) . . ?
H37 C6 H138 106.5(17) . . ?
H38 C6 H138 0.0 . . ?
H39 C6 H138 115(2) . . ?
H137 C6 H138 106.5(17) . . ?
N16 C6 H139 110.3(17) . . ?
H37 C6 H139 112(3) . . ?
H38 C6 H139 115(2) . . ?
H39 C6 H139 0.0 . . ?
H137 C6 H139 112(3) . . ?
H138 C6 H139 115(2) . . ?
C6 N16 H140 111.2(17) . . ?
C6 N16 H141 109.5(19) . . ?
H140 N16 H141 108.3(19) . . ?
C6 N16 H142 109.4(19) . . ?
H140 N16 H142 108.2(19) . . ?
H141 N16 H142 110.3(19) . . ?
C6 N16 H40 111.2(17) . . ?
H140 N16 H40 0.0 . . ?
H141 N16 H40 108.3(19) . . ?
H142 N16 H40 108.2(19) . . ?
C6 N16 H41 109.5(19) . . ?
H140 N16 H41 108.3(19) . . ?
H141 N16 H41 0.0 . . ?
H142 N16 H41 110.3(19) . . ?
H40 N16 H41 108.3(19) . . ?
C6 N16 H42 109.4(19) . . ?
H140 N16 H42 108.2(19) . . ?
H141 N16 H42 110.3(19) . . ?
H142 N16 H42 0.0 . . ?
H40 N16 H42 108.2(19) . . ?
H41 N16 H42 110.3(19) . . ?
C5 N15 H134 113.0(18) . . ?
C5 N15 H135 112(2) . . ?
H134 N15 H135 111.6(19) . . ?
C5 N15 H136 108.0(17) . . ?
H134 N15 H136 107(2) . . ?
H135 N15 H136 104.7(17) . . ?
C5 N15 H34 113.0(18) . . ?
H134 N15 H34 0.0 . . ?
H135 N15 H34 111.6(19) . . ?
H136 N15 H34 107(2) . . ?
C5 N15 H35 112(2) . . ?
H134 N15 H35 111.6(19) . . ?
H135 N15 H35 0.0 . . ?
H136 N15 H35 104.7(17) . . ?
H34 N15 H35 111.6(19) . . ?
C5 N15 H36 108.0(17) . . ?
H134 N15 H36 107(2) . . ?
H135 N15 H36 104.7(17) . . ?
H136 N15 H36 0.0 . . ?
H34 N15 H36 107(2) . . ?
H35 N15 H36 104.7(17) . . ?

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
I6 Pb1 I1 Pb1 -90.15(3) . . . 1_455 ?
I2 Pb1 I1 Pb1 -1.30(5) . . . 1_455 ?
I2 Pb1 I1 Pb1 -99.6(13) 1_655 . . 1_455 ?
I1 Pb1 I1 Pb1 180.0 1_655 . . 1_455 ?
I3 Pb1 I1 Pb1 90.79(3) . . . 1_455 ?
I6 Pb1 I3 Pb2 136.004(18) . . . 1_655 ?
I2 Pb1 I3 Pb2 -89.60(3) . . . 1_655 ?
I2 Pb1 I3 Pb2 1.60(2) 1_655 . . 1_655 ?
I1 Pb1 I3 Pb2 90.64(3) 1_655 . . 1_655 ?
I1 Pb1 I3 Pb2 -178.63(2) . . . 1_655 ?
I6 Pb1 I3 Pb2 -136.004(18) . . . . ?
I2 Pb1 I3 Pb2 -1.60(2) . . . . ?
I2 Pb1 I3 Pb2 89.60(3) 1_655 . . . ?
I1 Pb1 I3 Pb2 178.63(2) 1_655 . . . ?
I1 Pb1 I3 Pb2 -90.64(3) . . . . ?
I5 Pb2 I3 Pb1 -179.95(2) . . . . ?
I4 Pb2 I3 Pb1 16.36(18) . . . . ?
I4 Pb2 I3 Pb1 -83.49(3) 1_655 . . . ?
I3 Pb2 I3 Pb1 87.65(3) 1_455 . . . ?
I5 Pb2 I3 Pb2 -87.60(3) . . . 1_655 ?
I4 Pb2 I3 Pb2 108.71(16) . . . 1_655 ?
I4 Pb2 I3 Pb2 8.86(4) 1_655 . . 1_655 ?
I3 Pb2 I3 Pb2 180.0 1_455 . . 1_655 ?
I2 Pb1 I6 Pb3 -178.69(2) . . . 1_655 ?
I2 Pb1 I6 Pb3 90.16(3) 1_655 . . 1_655 ?
I1 Pb1 I6 Pb3 1.09(3) 1_655 . . 1_655 ?
I1 Pb1 I6 Pb3 -89.63(3) . . . 1_655 ?
I3 Pb1 I6 Pb3 -44.27(2) . . . 1_655 ?
I2 Pb1 I6 Pb3 -90.16(3) . . . . ?
I2 Pb1 I6 Pb3 178.69(2) 1_655 . . . ?
I1 Pb1 I6 Pb3 89.63(3) 1_655 . . . ?
I1 Pb1 I6 Pb3 -1.09(3) . . . . ?
I3 Pb1 I6 Pb3 44.27(2) . . . . ?
I8 Pb3 I6 Pb1 177.16(2) . . . . ?
I7 Pb3 I6 Pb1 -88.27(3) . . . . ?
I7 Pb3 I6 Pb1 16.7(3) 1_455 . . . ?
I6 Pb3 I6 Pb1 85.19(3) 1_455 . . . ?
I8 Pb3 I6 Pb3 -88.03(3) . . . 1_655 ?
I7 Pb3 I6 Pb3 6.54(4) . . . 1_655 ?
I7 Pb3 I6 Pb3 111.5(2) 1_455 . . 1_655 ?
I6 Pb3 I6 Pb3 180.0 1_455 . . 1_655 ?
I6 Pb1 I2 Pb1 91.17(3) . . . 1_455 ?
I2 Pb1 I2 Pb1 180.0 1_655 . . 1_455 ?
I1 Pb1 I2 Pb1 81.8(13) 1_655 . . 1_455 ?
I1 Pb1 I2 Pb1 1.30(5) . . . 1_455 ?
I3 Pb1 I2 Pb1 -87.88(3) . . . 1_455 ?
I5 Pb2 I4 Pb2 -83.18(4) . . . 1_455 ?
I4 Pb2 I4 Pb2 180.0 1_655 . . 1_455 ?
I3 Pb2 I4 Pb2 80.42(18) . . . 1_455 ?
I3 Pb2 I4 Pb2 9.23(4) 1_455 . . 1_455 ?
I8 Pb3 I7 Pb3 85.19(4) . . . 1_655 ?
I7 Pb3 I7 Pb3 180.0 1_455 . . 1_655 ?
I6 Pb3 I7 Pb3 -75.2(3) 1_455 . . 1_655 ?
I6 Pb3 I7 Pb3 -6.80(4) . . . 1_655 ?
C4 S2 O2 S2 -58.3(16) . . . 3_655 ?
C3 S2 O2 S2 51.9(10) . . . 3_655 ?
C2 S1 O1 S1 49.4(10) . . . 3 ?
C1 S1 O1 S1 -51.9(12) . . . 3 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.663
