# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_Pb_HTT
_audit_block_doi                 10.5517/ccdc.csd.cc29gl1f
_database_code_depnum_ccdc_archive 'CCDC 2129174'
loop_
_audit_author_name
_audit_author_address
'Wei-Ming Liao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-04-23 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H30 N4 Pb5 S12, 1[CH3OH], 1[C2N2H8], 0.4[C3H7NO], 1.5[C2N2H8], 2[H2O], 1[C2N2H8]'
_chemical_formula_sum            'C49.20 H68.80 N11.40 O3.40 Pb5 S12'
_chemical_formula_weight         2295.02
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   27.4995(14)
_cell_length_b                   27.4995(14)
_cell_length_c                   19.1795(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14504.0(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    80.00
_cell_measurement_theta_max      64.587
_cell_measurement_theta_min      3.717
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    17.223
_exptl_absorpt_correction_T_max  0.1059
_exptl_absorpt_correction_T_min  0.0164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1371 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.1549.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8584
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            77994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         65.706
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_temperature      80.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7732
_reflns_number_total             9401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         9401
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+220.9178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C19-C20
 1.5 with sigma of 0.02
 C20-N2
 1.4 with sigma of 0.02
 C19-N2
 2.4 with sigma of 0.02
 N1-C19
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Pb1 \\sim N1 \\sim N2 \\sim C19 \\sim C20: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
4. Rigid body (RIGU) restrains
 Pb1, N1, N2, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C19(H19a,H19b), C20(H20a,H20b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
5.c Idealised Me refined as rotating group:
 N2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.56614(2) 0.46344(2) 0.47512(2) 0.05683(12) Uani 1 1 d . U . . .
Pb2 Pb 0.60570(2) 0.56771(2) 1.11200(2) 0.06275(14) Uani 1 1 d . . . . .
Pb3 Pb 0.98002(2) 0.48002(2) 0.750000 0.04567(12) Uani 1 2 d S T P . .
S1 S 0.65698(10) 0.48113(15) 0.51250(12) 0.0783(10) Uani 1 1 d . . . . .
S2 S 0.55472(9) 0.48578(10) 0.61223(11) 0.0518(5) Uani 1 1 d . . . . .
S3 S 0.58071(9) 0.53966(10) 0.98686(11) 0.0529(5) Uani 1 1 d . . . . .
S4 S 0.69269(10) 0.55345(13) 1.05485(12) 0.0685(8) Uani 1 1 d . . . . .
S5 S 0.90680(10) 0.52162(12) 0.83449(13) 0.0618(7) Uani 1 1 d . . . . .
S6 S 0.89473(9) 0.46946(13) 0.67611(12) 0.0653(7) Uani 1 1 d . . . . .
N1 N 0.5851(6) 0.3802(5) 0.5175(9) 0.135(4) Uani 1 1 d D U . . .
H1A H 0.613185 0.384076 0.541940 0.163 Uiso 1 1 calc R U . . .
H1B H 0.561762 0.374423 0.550187 0.163 Uiso 1 1 calc R U . . .
N2 N 0.6216(9) 0.2537(7) 0.4859(12) 0.225(7) Uani 1 1 d D U . . .
H2A H 0.599359 0.248866 0.451463 0.270 Uiso 1 1 calc R U . . .
H2B H 0.626309 0.225490 0.509659 0.270 Uiso 1 1 calc R U . . .
H2C H 0.650246 0.263593 0.466758 0.270 Uiso 1 1 calc R U . . .
C1 C 0.7023(4) 0.4847(5) 0.6370(5) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.730560 0.480715 0.609089 0.03(2) Uiso 1 1 calc R . . . .
C2 C 0.6571(4) 0.4846(5) 0.6050(5) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.6147(4) 0.4888(4) 0.6459(5) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.6209(3) 0.4960(4) 0.7177(5) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.592551 0.499626 0.745455 0.05(3) Uiso 1 1 calc R . . . .
C5 C 0.6649(4) 0.4981(4) 0.7507(5) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.6708(4) 0.5099(4) 0.8249(4) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.6301(3) 0.5176(3) 0.8694(5) 0.0466(19) Uani 1 1 d . . . . .
H7 H 0.598361 0.513259 0.850905 0.11(5) Uiso 1 1 calc R . . . .
C8 C 0.6350(4) 0.5312(4) 0.9383(5) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.6825(4) 0.5378(4) 0.9668(5) 0.055(2) Uani 1 1 d . . . . .
C10 C 0.7227(4) 0.5292(4) 0.9254(5) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.754080 0.532525 0.945586 0.04(2) Uiso 1 1 calc R . . . .
C11 C 0.7193(4) 0.5157(4) 0.8550(4) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.7616(3) 0.5065(4) 0.8113(5) 0.056(2) Uani 1 1 d . . . . .
C13 C 0.8085(4) 0.5130(4) 0.8379(5) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.812061 0.522928 0.885028 0.07(4) Uiso 1 1 calc R . . . .
C14 C 0.8505(4) 0.5054(4) 0.7977(5) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.8455(4) 0.4854(4) 0.7301(4) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.7978(4) 0.4795(5) 0.7040(5) 0.063(3) Uani 1 1 d . . . . .
H16 H 0.794069 0.466747 0.658322 0.08(4) Uiso 1 1 calc R . . . .
C17 C 0.7557(4) 0.4913(4) 0.7414(4) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.7076(4) 0.4905(4) 0.7093(5) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.5911(10) 0.3343(6) 0.4840(12) 0.162(5) Uani 1 1 d D U . . .
H19A H 0.616866 0.337734 0.448343 0.194 Uiso 1 1 calc R U . . .
H19B H 0.560481 0.326505 0.459197 0.194 Uiso 1 1 calc R U . . .
C20 C 0.6044(10) 0.2898(8) 0.5320(11) 0.165(5) Uani 1 1 d D U . . .
H20A H 0.629906 0.298894 0.566076 0.198 Uiso 1 1 calc R U . . .
H20B H 0.575452 0.278159 0.557705 0.198 Uiso 1 1 calc R U . . .


_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 S1 2.644(3) . ?
Pb1 S2 2.719(2) . ?
Pb1 N1 2.485(16) . ?
Pb2 S3 2.613(2) . ?
Pb2 S4 2.660(3) . ?
Pb2 S6 2.969(3) 13_756 ?
Pb3 S5 2.826(3) . ?
Pb3 S5 2.826(3) 7_546 ?
Pb3 S6 2.755(3) 7_546 ?
Pb3 S6 2.755(3) . ?
S1 C2 1.776(9) . ?
S2 C3 1.773(10) . ?
S3 C8 1.774(10) . ?
S4 C9 1.766(9) . ?
S5 C14 1.758(10) . ?
S6 C15 1.760(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C19 1.425(9) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C20 1.411(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(13) . ?
C1 C18 1.404(12) . ?
C2 C3 1.409(14) . ?
C3 C4 1.403(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(13) . ?
C5 C6 1.469(12) . ?
C5 C18 1.432(14) . ?
C6 C7 1.423(13) . ?
C6 C11 1.462(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(12) . ?
C8 C9 1.426(13) . ?
C9 C10 1.381(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(12) . ?
C11 C12 1.456(13) . ?
C12 C13 1.398(13) . ?
C12 C17 1.414(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(14) . ?
C14 C15 1.415(12) . ?
C15 C16 1.414(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(13) . ?
C17 C18 1.460(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.575(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
S1 Pb1 S2 78.77(8) . . ?
N1 Pb1 S1 83.3(4) . . ?
N1 Pb1 S2 85.2(4) . . ?
S3 Pb2 S4 79.31(8) . . ?
S3 Pb2 S6 96.35(8) . 13_756 ?
S4 Pb2 S6 92.30(9) . 13_756 ?
S5 Pb3 S5 154.88(12) . 7_546 ?
S6 Pb3 S5 74.41(7) . . ?
S6 Pb3 S5 74.41(7) 7_546 7_546 ?
S6 Pb3 S5 88.54(9) 7_546 . ?
S6 Pb3 S5 88.55(9) . 7_546 ?
S6 Pb3 S6 94.88(14) . 7_546 ?
C2 S1 Pb1 106.4(4) . . ?
C3 S2 Pb1 104.8(3) . . ?
C8 S3 Pb2 107.4(3) . . ?
C9 S4 Pb2 106.7(4) . . ?
C14 S5 Pb3 107.1(3) . . ?
Pb3 S6 Pb2 96.92(9) . 13_755 ?
C15 S6 Pb2 90.8(4) . 13_755 ?
C15 S6 Pb3 109.0(3) . . ?
Pb1 N1 H1A 103.8 . . ?
Pb1 N1 H1B 103.8 . . ?
H1A N1 H1B 105.4 . . ?
C19 N1 Pb1 133.8(13) . . ?
C19 N1 H1A 103.8 . . ?
C19 N1 H1B 103.8 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C20 N2 H2A 109.5 . . ?
C20 N2 H2B 109.5 . . ?
C20 N2 H2C 109.5 . . ?
C2 C1 H1 119.0 . . ?
C2 C1 C18 122.0(9) . . ?
C18 C1 H1 119.0 . . ?
C1 C2 S1 116.3(8) . . ?
C1 C2 C3 119.7(8) . . ?
C3 C2 S1 124.0(7) . . ?
C2 C3 S2 124.3(7) . . ?
C4 C3 S2 118.6(8) . . ?
C4 C3 C2 117.2(8) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 C3 124.7(9) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C6 123.8(10) . . ?
C4 C5 C18 117.6(8) . . ?
C18 C5 C6 118.5(9) . . ?
C7 C6 C5 121.8(10) . . ?
C7 C6 C11 117.6(8) . . ?
C11 C6 C5 120.6(9) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.6(9) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 S3 117.1(7) . . ?
C7 C8 C9 119.3(8) . . ?
C9 C8 S3 123.6(7) . . ?
C8 C9 S4 122.8(7) . . ?
C10 C9 S4 117.6(7) . . ?
C10 C9 C8 119.5(8) . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 122.9(9) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C6 118.1(9) . . ?
C10 C11 C12 123.1(9) . . ?
C12 C11 C6 118.8(8) . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 C17 119.2(9) . . ?
C17 C12 C11 120.4(9) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.7(8) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 S5 117.8(7) . . ?
C13 C14 C15 118.7(9) . . ?
C15 C14 S5 123.5(8) . . ?
C14 C15 S6 124.2(8) . . ?
C16 C15 S6 118.5(7) . . ?
C16 C15 C14 117.3(9) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.1(9) . . ?
C17 C16 H16 118.0 . . ?
C12 C17 C18 120.5(9) . . ?
C16 C17 C12 117.4(9) . . ?
C16 C17 C18 122.1(8) . . ?
C1 C18 C5 118.6(9) . . ?
C1 C18 C17 120.8(9) . . ?
C5 C18 C17 120.6(8) . . ?
N1 C19 H19A 108.1 . . ?
N1 C19 H19B 108.1 . . ?
N1 C19 C20 116.8(18) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
N2 C20 C19 104.9(14) . . ?
N2 C20 H20A 110.8 . . ?
N2 C20 H20B 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?

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
Pb1 S1 C2 C1 168.4(9) . . . . ?
Pb1 S1 C2 C3 -13.8(12) . . . . ?
Pb1 S2 C3 C2 5.2(11) . . . . ?
Pb1 S2 C3 C4 -174.9(8) . . . . ?
Pb1 N1 C19 C20 178.6(15) . . . . ?
Pb2 S3 C8 C7 -178.1(7) . . . . ?
Pb2 S3 C8 C9 1.8(10) . . . . ?
Pb2 S4 C9 C8 -4.4(11) . . . . ?
Pb2 S4 C9 C10 179.1(8) . . . . ?
Pb2 S6 C15 C14 -91.3(9) 13_755 . . . ?
Pb2 S6 C15 C16 86.6(9) 13_755 . . . ?
Pb3 S5 C14 C13 166.9(8) . . . . ?
Pb3 S5 C14 C15 -13.3(10) . . . . ?
Pb3 S6 C15 C14 6.3(10) . . . . ?
Pb3 S6 C15 C16 -175.8(8) . . . . ?
S1 C2 C3 S2 6.0(16) . . . . ?
S1 C2 C3 C4 -173.9(9) . . . . ?
S2 C3 C4 C5 178.6(9) . . . . ?
S3 C8 C9 S4 1.9(14) . . . . ?
S3 C8 C9 C10 178.4(9) . . . . ?
S4 C9 C10 C11 178.9(9) . . . . ?
S5 C14 C15 S6 5.3(14) . . . . ?
S5 C14 C15 C16 -172.6(9) . . . . ?
S6 C15 C16 C17 -179.3(9) . . . . ?
N1 C19 C20 N2 -164(2) . . . . ?
C1 C2 C3 S2 -176.3(10) . . . . ?
C1 C2 C3 C4 3.8(18) . . . . ?
C2 C1 C18 C5 -2.1(19) . . . . ?
C2 C1 C18 C17 -178.9(12) . . . . ?
C2 C3 C4 C5 -1.5(17) . . . . ?
C3 C4 C5 C6 174.3(10) . . . . ?
C3 C4 C5 C18 -2.6(17) . . . . ?
C4 C5 C6 C7 3.6(17) . . . . ?
C4 C5 C6 C11 -174.6(11) . . . . ?
C4 C5 C18 C1 4.3(16) . . . . ?
C4 C5 C18 C17 -178.9(10) . . . . ?
C5 C6 C7 C8 -176.7(10) . . . . ?
C5 C6 C11 C10 177.2(10) . . . . ?
C5 C6 C11 C12 -3.7(16) . . . . ?
C6 C5 C18 C1 -172.7(11) . . . . ?
C6 C5 C18 C17 4.0(16) . . . . ?
C6 C7 C8 S3 179.7(8) . . . . ?
C6 C7 C8 C9 -0.2(16) . . . . ?
C6 C11 C12 C13 178.2(10) . . . . ?
C6 C11 C12 C17 -1.4(16) . . . . ?
C7 C6 C11 C10 -1.0(15) . . . . ?
C7 C6 C11 C12 178.1(10) . . . . ?
C7 C8 C9 S4 -178.2(8) . . . . ?
C7 C8 C9 C10 -1.8(16) . . . . ?
C8 C9 C10 C11 2.3(17) . . . . ?
C9 C10 C11 C6 -0.9(17) . . . . ?
C9 C10 C11 C12 -179.9(11) . . . . ?
C10 C11 C12 C13 -2.7(18) . . . . ?
C10 C11 C12 C17 177.7(11) . . . . ?
C11 C6 C7 C8 1.5(15) . . . . ?
C11 C12 C13 C14 -179.0(11) . . . . ?
C11 C12 C17 C16 -175.1(11) . . . . ?
C11 C12 C17 C18 7.8(16) . . . . ?
C12 C13 C14 S5 172.8(9) . . . . ?
C12 C13 C14 C15 -7.0(17) . . . . ?
C12 C17 C18 C1 167.5(11) . . . . ?
C12 C17 C18 C5 -9.2(16) . . . . ?
C13 C12 C17 C16 5.2(16) . . . . ?
C13 C12 C17 C18 -171.8(10) . . . . ?
C13 C14 C15 S6 -175.0(8) . . . . ?
C13 C14 C15 C16 7.1(16) . . . . ?
C14 C15 C16 C17 -1.3(17) . . . . ?
C15 C16 C17 C12 -5.0(18) . . . . ?
C15 C16 C17 C18 172.0(11) . . . . ?
C16 C17 C18 C1 -9.4(17) . . . . ?
C16 C17 C18 C5 173.9(11) . . . . ?
C17 C12 C13 C14 0.6(17) . . . . ?
C18 C1 C2 S1 175.8(10) . . . . ?
C18 C1 C2 C3 -2(2) . . . . ?
C18 C5 C6 C7 -179.5(10) . . . . ?
C18 C5 C6 C11 2.3(15) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1478 electrons were 
found in a volume of 5911Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH], 1[C2N2H8], 0.4[C3H7NO], 1.5[C2N2H8], 2[H2O], 1[C2N2H8] per Asymmetric Unit.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.933 1687 451 '8 CH3OH,8 C2N2H8'
2 0.250 0.750 0.795 1269 288 '1.6 C3H7NO,6 C2N2H8'
3 0.750 0.250 0.199 1269 288 '1.6 C3H7NO,6 C2N2H8'
4 0.750 0.750 0.051 1686 451 '16 H2O,8 C2N2H8'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
