# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_C20H44N8Cl10Pb3
_database_code_depnum_ccdc_archive 'CCDC 1991115'
loop_
_audit_author_name
_audit_author_address
'xiao-wu lei'
;jining university
China
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C20H44N8Cl10Pb3
_chemical_formula_sum            'C20 H44 Cl10 N8 Pb3'
_chemical_formula_weight         1372.70

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.069(3)
_cell_length_b                   11.785(2)
_cell_length_c                   16.398(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.014(2)
_cell_angle_gamma                90
_cell_volume                     3849.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    13.809
_shelx_estimated_absorpt_T_min   0.169
_shelx_estimated_absorpt_T_max   0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3993
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22504
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         27.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4482
_reflns_number_gt                3758
_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       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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     
'w=1/[σ²(Fo²)+(0.0219P)²+2.9401P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4482
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.500000 0.60999(2) 0.250000 0.03146(7) Uani 1 2 d S T P . .
Pb2 Pb 0.55180(2) 0.91069(2) 0.36056(2) 0.03279(6) Uani 1 1 d . . . . .
Cl1 Cl 0.58169(5) 0.80458(9) 0.20405(7) 0.0396(3) Uani 1 1 d . . . . .
Cl2 Cl 0.68391(6) 0.98509(11) 0.38531(8) 0.0556(3) Uani 1 1 d . . . . .
Cl3 Cl 0.40750(7) 0.47067(12) 0.31538(8) 0.0564(3) Uani 1 1 d . . . . .
Cl4 Cl 0.500000 1.08521(15) 0.250000 0.0579(5) Uani 1 2 d S T P . .
Cl5 Cl 0.58082(6) 0.67129(14) 0.40514(8) 0.0630(4) Uani 1 1 d . . . . .
Cl6 Cl 0.500000 1.000000 0.500000 0.0715(6) Uani 1 2 d S . P . .
N1 N 0.31496(19) 0.6555(3) 0.5828(2) 0.0398(9) Uani 1 1 d . . . . .
N2 N 0.22843(17) 0.4646(3) 0.6560(2) 0.0387(9) Uani 1 1 d . . . . .
N3 N 0.3742(3) 0.5953(4) 0.4802(3) 0.0634(13) Uani 1 1 d . . . . .
H3A H 0.373113 0.560848 0.433803 0.076 Uiso 1 1 calc R U . . .
N4 N 0.2581(2) 0.2789(4) 0.6398(3) 0.0647(13) Uani 1 1 d . . . . .
H4A H 0.288977 0.228194 0.648918 0.078 Uiso 1 1 calc R U . . .
C1 C 0.3200(3) 0.6036(4) 0.5134(3) 0.0499(13) Uani 1 1 d . . . . .
H1A H 0.281458 0.570409 0.486288 0.060 Uiso 1 1 calc R U . . .
C2 C 0.2508(2) 0.6621(4) 0.6176(3) 0.0551(14) Uani 1 1 d . . . . .
H2A H 0.214386 0.648870 0.574036 0.066 Uiso 1 1 calc R U . . .
H2B H 0.245583 0.738216 0.638406 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3741(2) 0.7074(5) 0.6287(3) 0.0510(13) Uani 1 1 d . . . . .
H3B H 0.362789 0.782910 0.646126 0.061 Uiso 1 1 calc R U . . .
H3C H 0.388038 0.662743 0.677461 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2713(2) 0.3817(5) 0.6654(3) 0.0512(13) Uani 1 1 d . . . . .
H4B H 0.313903 0.396797 0.692195 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2451(2) 0.5784(4) 0.6858(3) 0.0483(12) Uani 1 1 d . . . . .
H5A H 0.287376 0.576063 0.721482 0.058 Uiso 1 1 calc R U . . .
H5B H 0.210781 0.604253 0.718342 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1937(3) 0.2459(5) 0.5965(4) 0.0660(16) Uani 1 1 d . . . . .
H6A H 0.183796 0.167841 0.609502 0.079 Uiso 1 1 calc R U . . .
H6B H 0.194873 0.251432 0.537632 0.079 Uiso 1 1 calc R U . . .
C7 C 0.1600(2) 0.4436(4) 0.6171(3) 0.0545(14) Uani 1 1 d . . . . .
H7A H 0.156398 0.466921 0.559957 0.065 Uiso 1 1 calc R U . . .
H7B H 0.128922 0.489069 0.644089 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4369(3) 0.6413(6) 0.5175(4) 0.081(2) Uani 1 1 d . . . . .
H8A H 0.465994 0.579708 0.538824 0.097 Uiso 1 1 calc R U . . .
H8B H 0.458715 0.680514 0.475946 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4288(4) 0.7148(10) 0.5796(6) 0.151(5) Uani 1 1 d . . . . .
H9A H 0.426802 0.790245 0.555750 0.181 Uiso 1 1 calc R U . . .
H9B H 0.469797 0.711542 0.617497 0.181 Uiso 1 1 calc R U . . .
C10 C 0.1413(3) 0.3216(5) 0.6215(3) 0.0639(15) Uiso 1 1 d . . . . .
H10A H 0.133648 0.303430 0.677262 0.077 Uiso 1 1 calc R U . . .
H10B H 0.099647 0.308540 0.585992 0.077 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 Cl3 2.7889(12) . ?
Pb1 Cl3 2.7889(12) 2_655 ?
Pb1 Cl5 2.9353(15) 2_655 ?
Pb1 Cl5 2.9354(15) . ?
Pb1 Cl1 2.9693(11) . ?
Pb1 Cl1 2.9693(11) 2_655 ?
Pb2 Cl2 2.7749(13) . ?
Pb2 Cl6 2.8279(4) . ?
Pb2 Cl4 2.8526(13) . ?
Pb2 Cl5 2.9547(16) . ?
Pb2 Cl1 2.9809(12) . ?
Pb2 Cl1 3.0283(12) 2_655 ?
N1 C1 1.307(6) . ?
N1 C3 1.460(6) . ?
N1 C2 1.472(6) . ?
N2 C4 1.298(6) . ?
N2 C5 1.453(6) . ?
N2 C7 1.462(6) . ?
N3 C1 1.279(7) . ?
N3 C8 1.436(8) . ?
N3 H3A 0.8600 . ?
N4 C4 1.299(7) . ?
N4 C6 1.451(7) . ?
N4 H4A 0.8600 . ?
C1 H1A 0.9300 . ?
C2 C5 1.507(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C9 1.440(9) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C10 1.475(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C10 1.491(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.362(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
Cl3 Pb1 Cl3 107.86(6) . 2_655 ?
Cl3 Pb1 Cl5 98.90(4) . 2_655 ?
Cl3 Pb1 Cl5 97.76(4) 2_655 2_655 ?
Cl3 Pb1 Cl5 97.76(4) . . ?
Cl3 Pb1 Cl5 98.90(4) 2_655 . ?
Cl5 Pb1 Cl5 151.51(6) 2_655 . ?
Cl3 Pb1 Cl1 165.10(4) . . ?
Cl3 Pb1 Cl1 86.74(4) 2_655 . ?
Cl5 Pb1 Cl1 81.59(4) 2_655 . ?
Cl5 Pb1 Cl1 76.47(4) . . ?
Cl3 Pb1 Cl1 86.74(4) . 2_655 ?
Cl3 Pb1 Cl1 165.10(4) 2_655 2_655 ?
Cl5 Pb1 Cl1 76.47(4) 2_655 2_655 ?
Cl5 Pb1 Cl1 81.59(4) . 2_655 ?
Cl1 Pb1 Cl1 78.87(4) . 2_655 ?
Cl2 Pb2 Cl6 101.72(3) . . ?
Cl2 Pb2 Cl4 97.62(3) . . ?
Cl6 Pb2 Cl4 95.97(2) . . ?
Cl2 Pb2 Cl5 96.29(4) . . ?
Cl6 Pb2 Cl5 103.66(3) . . ?
Cl4 Pb2 Cl5 153.03(4) . . ?
Cl2 Pb2 Cl1 88.24(3) . . ?
Cl6 Pb2 Cl1 169.98(2) . . ?
Cl4 Pb2 Cl1 81.45(3) . . ?
Cl5 Pb2 Cl1 76.00(4) . . ?
Cl2 Pb2 Cl1 166.00(3) . 2_655 ?
Cl6 Pb2 Cl1 92.28(2) . 2_655 ?
Cl4 Pb2 Cl1 80.63(3) . 2_655 ?
Cl5 Pb2 Cl1 80.30(3) . 2_655 ?
Cl1 Pb2 Cl1 77.76(3) . 2_655 ?
Pb1 Cl1 Pb2 85.99(3) . . ?
Pb1 Cl1 Pb2 85.15(3) . 2_655 ?
Pb2 Cl1 Pb2 82.27(3) . 2_655 ?
Pb2 Cl4 Pb2 87.72(5) . 2_655 ?
Pb1 Cl5 Pb2 87.09(3) . . ?
Pb2 Cl6 Pb2 180.0 5_676 . ?
C1 N1 C3 120.0(4) . . ?
C1 N1 C2 121.7(4) . . ?
C3 N1 C2 118.2(4) . . ?
C4 N2 C5 122.2(4) . . ?
C4 N2 C7 119.8(4) . . ?
C5 N2 C7 117.9(4) . . ?
C1 N3 C8 122.4(5) . . ?
C1 N3 H3A 118.8 . . ?
C8 N3 H3A 118.8 . . ?
C4 N4 C6 122.8(4) . . ?
C4 N4 H4A 118.6 . . ?
C6 N4 H4A 118.6 . . ?
N3 C1 N1 124.5(5) . . ?
N3 C1 H1A 117.7 . . ?
N1 C1 H1A 117.7 . . ?
N1 C2 C5 113.7(4) . . ?
N1 C2 H2A 108.8 . . ?
C5 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C5 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C9 C3 N1 111.4(5) . . ?
C9 C3 H3B 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C9 C3 H3C 109.4 . . ?
N1 C3 H3C 109.4 . . ?
H3B C3 H3C 108.0 . . ?
N2 C4 N4 123.9(5) . . ?
N2 C4 H4B 118.0 . . ?
N4 C4 H4B 118.0 . . ?
N2 C5 C2 112.9(4) . . ?
N2 C5 H5A 109.0 . . ?
C2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C10 109.0(5) . . ?
N4 C6 H6A 109.9 . . ?
C10 C6 H6A 109.9 . . ?
N4 C6 H6B 109.9 . . ?
C10 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C10 111.8(4) . . ?
N2 C7 H7A 109.3 . . ?
C10 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C10 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 N3 112.3(6) . . ?
C9 C8 H8A 109.1 . . ?
N3 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N3 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C3 123.3(7) . . ?
C8 C9 H9A 106.5 . . ?
C3 C9 H9A 106.5 . . ?
C8 C9 H9B 106.5 . . ?
C3 C9 H9B 106.5 . . ?
H9A C9 H9B 106.5 . . ?
C6 C10 C7 112.2(5) . . ?
C6 C10 H10A 109.2 . . ?
C7 C10 H10A 109.2 . . ?
C6 C10 H10B 109.2 . . ?
C7 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.119



