# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_3_a
_database_code_depnum_ccdc_archive 'CCDC 2240115'
loop_
_audit_author_name
_audit_author_address
'Ruonan XI'
;Tongji University
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

;
_audit_creation_date             2022-12-24
_chemical_formula_sum            'C5 H2 Cl2 N2 O4 Pb2'
_chemical_formula_weight         639.370
_refine_ls_R_factor_all          0.053
_cell_length_a                   7.0068(8)
_cell_length_b                   12.0274(16)
_cell_length_c                   12.3700(15)
_cell_angle_alpha                65.906(4)
_cell_angle_beta                 89.857(4)
_cell_angle_gamma                87.582(4)
_cell_volume                     950.7(2)
_cell_formula_units_Z            4
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pb ? ?
Cl ? ?
O ? ?
C ? ?
N ? ?
H ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pb01 Pb 0.0382(0) 0.4282(0) 0.3302(0) 1.000 2 i ? d Uani 0.01493(10)
Pb02 Pb -0.2393(0) 0.8647(0) -0.0008(0) 1.000 2 i ? d Uani 0.01616(10)
Pb03 Pb 0.5733(0) 0.6408(0) 0.3371(0) 1.000 2 i ? d Uani 0.01678(10)
Pb04 Pb 0.1024(0) 0.871() 0.3357(0) 1.000 2 i ? d Uani 0.01626(10)
Cl05 Cl 0.7722(3) 0.4398(2) 0.5261(2) 1.000 2 i ? d Uani 0.0189(5)
Cl06 Cl -0.1004(4) 1.0148(2) 0.1324(2) 1.000 2 i ? d Uani 0.0199(5)
Cl07 Cl -0.0559(4) 0.7006(2) 0.2124(2) 1.000 2 i ? d Uani 0.0224(6)
Cl08 Cl 0.4115(4) 0.8672(3) 0.1575(2) 1.000 2 i ? d Uani 0.0274(6)
O009 O 0.7838(10) 0.7399(7) 0.4670(7) 1.000 2 i ? d Uani 0.0237(17)
O00A O 0.4722(10) 0.7795(7) 0.4536(7) 1.000 2 i ? d Uani 0.0261(18)
O00B O 0.6893(9) 0.4806(7) 0.2413(6) 1.000 2 i ? d Uani 0.0216(17)
O00C O -0.0826(9) 0.2019(6) 0.4009(7) 1.000 2 i ? d Uani 0.0223(17)
O00D O 0.0704(9) 0.4111(7) 0.1446(6) 1.000 2 i ? d Uani 0.0202(17)
O00E O 0.3782(10) 0.4795(8) 0.2661(7) 1.000 2 i ? d Uani 0.032(2)
O00F O -0.0733(9) 1.0304(6) 0.3752(6) 1.000 2 i ? d Uani 0.0173(15)
O00G O -0.0763(9) 0.7217(7) -0.0639(7) 1.000 2 i ? d Uani 0.0233(17)
C00H C 0.6315(14) 0.7808(9) 0.4965(8) 1.000 2 i 1 d Uani 0.013(2)
N00I N 0.2990(11) 1.0568(7) 0.3070(7) 1.000 2 i ? d Uani 0.0141(18)
N00J N -0.4559(11) 0.7114(7) -0.0277(7) 1.000 2 i ? d Uani 0.0156(18)
N00K N 0.5296(12) 1.1279(7) 0.3787(7) 1.000 2 i ? d Uani 0.0182(19)
H00K H 0.6426 1.1417 0.3957 1.000 2 i ? calc Uiso 0.02200
N00L N 0.6822(11) 0.3589(7) 0.1005(7) 1.000 2 i ? d Uani 0.0147(18)
H00L H 0.7947 0.3760 0.1150 1.000 2 i ? calc Uiso 0.01800
C00M C 0.5269(13) 0.4524(9) 0.2234(8) 1.000 2 i ? d Uani 0.012(2)
C C 0.3604(13) 1.1637(8) 0.4152(8) 1.000 2 i ? d Uani 0.012(2)
C1 C -0.3723(12) 0.6552(8) -0.0953(8) 1.000 2 i ? d Uani 0.0099(19)
C2 C 0.0074(13) 0.1176(9) 0.3836(8) 1.000 2 i ? d Uani 0.012(2)
C3 C 0.1609(13) 0.3454(8) 0.1036(8) 1.000 2 i ? d Uani 0.012(2)
C4 C 0.5152(13) 0.3882(8) 0.1423(8) 1.000 2 i ? d Uani 0.0108(19)
C5 C 0.2195(13) 1.1185(8) 0.3702(8) 1.000 2 i ? d Uani 0.013(2)
C6 C -0.6416(13) 0.7003(9) -0.0340(8) 1.000 2 i ? d Uani 0.015(2)
H6 H -0.7326 0.7302 0.0034 1.000 2 i ? calc Uiso 0.01800
C7 C 0.4871(14) 1.0682(9) 0.3126(9) 1.000 2 i ? d Uani 0.018(2)
H7 H 0.5773 1.0382 0.2749 1.000 2 i ? calc Uiso 0.02200



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb01 Cl07 . . 3.036(3) no
Pb01 O009 . 2_666 2.756(7) no
Pb01 O00B . 1_455 2.627(7) no
Pb01 O00C . . 2.671(7) no
Pb01 O00D . . 2.397(6) no
Pb01 O00E . . 2.530(7) no
Pb02 Cl06 . 2_575 2.960(3) no
Pb02 Cl06 . . 3.083(2) no
Pb02 Cl07 . . 2.838(3) no
Pb02 O00G . . 2.407(7) no
Pb02 N00J . . 2.560(8) no
Pb03 Cl05 . 2_666 2.915(2) no
Pb03 Cl05 . . 2.893(3) no
Pb03 Cl07 . 1_655 2.980(3) no
Pb03 Cl08 . . 2.906(3) no
Pb03 O00A . . 2.686(7) no
Pb03 O00B . . 2.741(7) no
Pb04 Cl06 . . 2.756(3) no
Pb04 O00F . . 2.447(6) no
Pb04 N00I . . 2.574(8) no
O009 C00H . . 1.271(11) no
O00A C00H . . 1.241(11) no
O00B C00M . . 1.247(11) no
O00C C2 . . 1.263(11) no
O00D C3 . . 1.251(11) no
O00E C00M . . 1.257(11) no
O00F C2 . 1_565 1.253(11) no
O00G C3 . 2_565 1.269(11) no
C00H C . 2_676 1.497(13) no
N00I C5 . . 1.382(11) no
N00I C7 . . 1.335(12) no
N00J C1 . . 1.388(11) no
N00J C6 . . 1.320(12) no
N00K H00K . . 0.8600 no
N00K C . . 1.381(11) no
N00K C7 . . 1.330(12) no
N00L H00L . . 0.8600 no
N00L C4 . . 1.368(11) no
N00L C6 . 2_565 1.327(11) no
C00M C4 . . 1.499(13) no
C C5 . . 1.369(13) no
C1 C3 . 2_565 1.484(12) no
C1 C4 . 2_565 1.382(12) no
C2 C5 . 1_545 1.494(13) no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O009 Pb01 Cl07 2_666 . . 139.10(15) no
O00B Pb01 Cl07 1_455 . . 67.23(16) no
O00B Pb01 O009 1_455 . 2_666 137.1(2) no
O00B Pb01 O00C 1_455 . . 81.0(2) no
O00C Pb01 Cl07 . . . 148.09(15) no
O00C Pb01 O009 . . 2_666 65.5(2) no
O00D Pb01 Cl07 . . . 93.03(18) no
O00D Pb01 O009 . . 2_666 121.1(2) no
O00D Pb01 O00B . . 1_455 77.3(2) no
O00D Pb01 O00C . . . 82.6(2) no
O00D Pb01 O00E . . . 73.8(2) no
O00E Pb01 Cl07 . . . 86.4(2) no
O00E Pb01 O009 . . 2_666 82.9(2) no
O00E Pb01 O00B . . 1_455 139.4(3) no
O00E Pb01 O00C . . . 121.9(2) no
Cl06 Pb02 Cl06 2_575 . . 75.57(7) no
Cl07 Pb02 Cl06 . . 2_575 99.13(7) no
Cl07 Pb02 Cl06 . . . 72.19(7) no
O00G Pb02 Cl06 . . 2_575 73.17(18) no
O00G Pb02 Cl06 . . . 132.27(17) no
O00G Pb02 Cl07 . . . 78.21(19) no
O00G Pb02 N00J . . . 65.7(2) no
N00J Pb02 Cl06 . . 2_575 131.19(18) no
N00J Pb02 Cl06 . . . 153.08(19) no
N00J Pb02 Cl07 . . . 97.06(19) no
Cl05 Pb03 Cl05 . . 2_666 86.51(7) no
Cl05 Pb03 Cl07 . . 1_655 88.19(7) no
Cl05 Pb03 Cl07 2_666 . 1_655 174.55(7) no
Cl05 Pb03 Cl08 . . . 170.96(8) no
Cl08 Pb03 Cl05 . . 2_666 97.59(7) no
Cl08 Pb03 Cl07 . . 1_655 87.84(7) no
O00A Pb03 Cl05 . . 2_666 67.78(16) no
O00A Pb03 Cl05 . . . 99.71(17) no
O00A Pb03 Cl07 . . 1_655 114.48(16) no
O00A Pb03 Cl08 . . . 74.63(17) no
O00A Pb03 O00B . . . 173.9(2) no
O00B Pb03 Cl05 . . . 74.21(16) no
O00B Pb03 Cl05 . . 2_666 110.44(16) no
O00B Pb03 Cl07 . . 1_655 66.75(15) no
O00B Pb03 Cl08 . . . 111.50(16) no
O00F Pb04 Cl06 . . . 72.63(17) no
O00F Pb04 N00I . . . 65.8(2) no
N00I Pb04 Cl06 . . . 88.27(19) no
Pb03 Cl05 Pb03 . . 2_666 93.49(7) no
Pb02 Cl06 Pb02 2_575 . . 104.43(7) no
Pb04 Cl06 Pb02 . . . 111.71(8) no
Pb04 Cl06 Pb02 . . 2_575 94.63(8) no
Pb02 Cl07 Pb01 . . . 136.32(9) no
Pb02 Cl07 Pb03 . . 1_455 92.01(7) no
Pb03 Cl07 Pb01 1_455 . . 85.36(7) no
C00H O009 Pb01 . . 2_666 108.3(6) no
C00H O00A Pb03 . . . 97.8(6) no
Pb01 O00B Pb03 1_655 . . 98.9(2) no
C00M O00B Pb01 . . 1_655 152.9(7) no
C00M O00B Pb03 . . . 96.9(6) no
C2 O00C Pb01 . . . 123.9(6) no
C3 O00D Pb01 . . . 138.2(7) no
C00M O00E Pb01 . . . 146.8(7) no
C2 O00F Pb04 1_565 . . 122.5(6) no
C3 O00G Pb02 2_565 . . 123.8(6) no
O009 C00H C . . 2_676 120.1(8) no
O00A C00H O009 . . . 123.0(9) no
O00A C00H C . . 2_676 116.9(8) no
C5 N00I Pb04 . . . 109.9(6) no
C7 N00I Pb04 . . . 131.4(6) no
C7 N00I C5 . . . 104.8(8) no
C1 N00J Pb02 . . . 112.5(6) no
C6 N00J Pb02 . . . 136.2(6) no
C6 N00J C1 . . . 105.9(8) no
C N00K H00K . . . 126.00 no
C7 N00K H00K . . . 126.00 no
C7 N00K C . . . 108.0(8) no
C4 N00L H00L . . . 125.70 no
C6 N00L H00L 2_565 . . 125.70 no
C6 N00L C4 2_565 . . 108.6(8) no
O00B C00M O00E . . . 123.0(9) no
O00B C00M C4 . . . 116.2(8) no
O00E C00M C4 . . . 120.7(8) no
N00K C C00H . . 2_676 118.7(8) no
C5 C C00H . . 2_676 135.1(9) no
C5 C N00K . . . 105.2(8) no
N00J C1 C3 . . 2_565 117.3(8) no
C4 C1 N00J 2_565 . . 108.5(8) no
C4 C1 C3 2_565 . 2_565 134.2(8) no
O00C C2 C5 . . 1_545 120.7(8) no
O00F C2 O00C 1_545 . . 123.0(9) no
O00F C2 C5 1_545 . 1_545 116.3(8) no
O00D C3 O00G . . 2_565 121.7(8) no
O00D C3 C1 . . 2_565 121.9(8) no
O00G C3 C1 2_565 . 2_565 116.4(8) no
N00L C4 C00M . . . 118.0(8) no
N00L C4 C1 . . 2_565 105.5(8) no
C1 C4 C00M 2_565 . . 136.5(8) no
N00I C5 C2 . . 1_565 117.3(8) no
C C5 N00I . . . 110.0(8) no
C C5 C2 . . 1_565 132.6(9) no
N00J C6 N00L . . 2_565 111.5(8) no
N00J C6 H6 . . . 124.30 no
N00L C6 H6 2_565 . . 124.30 no
N00I C7 H7 . . . 124.10 no
N00K C7 N00I . . . 111.8(9) no
N00K C7 H7 . . . 124.10 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pb01 O009 C00H O00A 2_666 . . . -126.0(9) no
Pb01 O009 C00H C 2_666 . . 2_676 55.4(10) no
Pb01 O00B C00M O00E 1_655 . . . 113.2(13) no
Pb01 O00B C00M C4 1_655 . . . -69.6(17) no
Pb01 O00C C2 O00F . . . 1_545 -152.6(7) no
Pb01 O00C C2 C5 . . . 1_545 26.5(12) no
Pb01 O00D C3 O00G . . . 2_565 116.5(10) no
Pb01 O00D C3 C1 . . . 2_565 -65.6(13) no
Pb01 O00E C00M O00B . . . . -155.4(9) no
Pb01 O00E C00M C4 . . . . 27.5(18) no
Pb02 N00J C1 C3 . . . 2_565 21.6(10) no
Pb02 N00J C1 C4 . . . 2_565 -157.8(6) no
Pb02 N00J C6 N00L . . . 2_565 150.6(7) no
Pb03 O00A C00H O009 . . . . 9.4(11) no
Pb03 O00A C00H C . . . 2_676 -172.0(7) no
Pb03 O00B C00M O00E . . . . -12.2(11) no
Pb03 O00B C00M C4 . . . . 165.0(7) no
Pb04 N00I C5 C . . . . 144.0(6) no
Pb04 N00I C5 C2 . . . 1_565 -32.3(10) no
Pb04 N00I C7 N00K . . . . -132.0(7) no
O00B C00M C4 N00L . . . . 4.0(13) no
O00B C00M C4 C1 . . . 2_565 -177.4(10) no
O00E C00M C4 N00L . . . . -178.7(9) no
O00E C00M C4 C1 . . . 2_565 -0.2(17) no
C00H C C5 N00I 2_676 . . . -168.5(10) no
C00H C C5 C2 2_676 . . 1_565 7.0(19) no
N00K C C5 N00I . . . . -0.3(11) no
N00K C C5 C2 . . . 1_565 175.3(10) no
C N00K C7 N00I . . . . -2.9(12) no
C1 N00J C6 N00L . . . 2_565 0.1(12) no
C5 N00I C7 N00K . . . . 2.7(11) no
C6 N00J C1 C3 . . . 2_565 179.9(8) no
C6 N00J C1 C4 . . . 2_565 0.5(11) no
C6 N00L C4 C00M 2_565 . . . 178.0(8) no
C6 N00L C4 C1 2_565 . . 2_565 -1.0(11) no
C7 N00I C5 C . . . . -1.4(11) no
C7 N00I C5 C2 . . . 1_565 -177.7(8) no
C7 N00K C C00H . . . 2_676 172.4(9) no
C7 N00K C C5 . . . . 1.9(11) no
