# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_m-1_a
_database_code_depnum_ccdc_archive 'CCDC 2190700'
loop_
_audit_author_name
_audit_author_address
'Yilin Jiang'
;Tongji University
China
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H Br3 N2 O4 Pb3'
_chemical_formula_sum            'C5 H Br3 N2 O4 Pb3'
_chemical_formula_weight         1014.38
_chemical_absolute_configuration ?
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.2397(12)
_cell_length_b                   20.148(4)
_cell_length_c                   8.5070(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1412.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5516
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.096
_shelx_estimated_absorpt_T_min   0.041
_exptl_absorpt_coefficient_mu    44.163
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.2564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1636 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.3438.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4626
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.671
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                1326
_reflns_number_total             1583
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.647
_refine_diff_density_min         -5.083
_refine_diff_density_rms         0.845
_refine_ls_abs_structure_details 
;
 Flack x determined using 457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.34(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1450P)²+43.6431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O005: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C) \\sim Ueq, Uanis(N00A) \\sim Ueq, Uanis(O006) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O006) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N00A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O005) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_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
Pb01 Pb 0.3346(3) 0.500000 0.500000 0.0228(5) Uani 1 2 d S T P . .
Pb02 Pb 0.3336(2) 0.26924(8) 0.5848(2) 0.0326(5) Uani 1 1 d . . . . .
Br03 Br 0.000000 0.2527(3) 0.750000 0.0306(13) Uani 1 2 d S T P . .
Br04 Br 0.6607(6) 0.3566(2) 0.5839(6) 0.0370(10) Uani 1 1 d . . . . .
O005 O 0.123(3) 0.3041(13) 0.365(3) 0.018(5) Uani 1 1 d . U . . .
O006 O 0.237(3) 0.3834(12) 0.498(4) 0.020(5) Uani 1 1 d . U . . .
C C 0.062(4) 0.4166(16) 0.301(4) 0.017(7) Uani 1 1 d . U . . .
C009 C 0.145(5) 0.367(2) 0.396(5) 0.025(8) Uani 1 1 d . . . . .
N00A N 0.109(3) 0.4834(13) 0.330(3) 0.011(5) Uani 1 1 d . U . . .
C1 C 0.000000 0.515(3) 0.250000 0.020(10) Uani 1 2 d S TU P . .
H1 H 0.000001 0.561069 0.249999 0.024 Uiso 1 2 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
Pb01 O006 2.48(2) 4_566 ?
Pb01 O006 2.48(3) . ?
Pb01 N00A 2.38(3) . ?
Pb01 N00A 2.38(3) 4_566 ?
Pb02 Br03 3.105(2) . ?
Pb02 Br03 3.192(2) 6_554 ?
Pb02 Br04 3.219(5) . ?
Pb02 O005 2.64(2) . ?
Pb02 O006 2.54(3) . ?
O005 C009 1.31(5) . ?
O006 C009 1.20(5) . ?
C C 1.34(7) 3 ?
C C009 1.45(6) . ?
C N00A 1.42(4) . ?
N00A C1 1.29(4) . ?
C1 H1 0.9300 . ?

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
O006 Pb01 O006 142.3(12) 4_566 . ?
N00A Pb01 O006 67.1(9) . . ?
N00A Pb01 O006 83.3(9) . 4_566 ?
N00A Pb01 O006 67.1(9) 4_566 4_566 ?
N00A Pb01 O006 83.3(9) 4_566 . ?
N00A Pb01 N00A 77.2(14) . 4_566 ?
Br03 Pb02 Br03 140.29(7) . 6_554 ?
Br03 Pb02 Br04 73.37(12) 6_554 . ?
Br03 Pb02 Br04 143.23(14) . . ?
O005 Pb02 Br03 76.6(5) . . ?
O005 Pb02 Br03 71.8(5) . 6_554 ?
O005 Pb02 Br04 113.7(6) . . ?
O006 Pb02 Br03 87.2(6) . . ?
O006 Pb02 Br03 90.1(7) . 6_554 ?
O006 Pb02 Br04 76.5(6) . . ?
O006 Pb02 O005 49.5(9) . . ?
Pb02 Br03 Pb02 92.20(2) . 6 ?
Pb02 Br03 Pb02 164.1(3) 8_456 6 ?
Pb02 Br03 Pb02 89.50(2) 3_556 6 ?
Pb02 Br03 Pb02 167.7(3) . 3_556 ?
Pb02 Br03 Pb02 89.50(2) . 8_456 ?
Pb02 Br03 Pb02 92.20(2) 3_556 8_456 ?
C009 O005 Pb02 92(2) . . ?
Pb01 O006 Pb02 138.9(12) . . ?
C009 O006 Pb01 117(3) . . ?
C009 O006 Pb02 100(2) . . ?
C C C009 136(2) 3 . ?
C C N00A 108.6(18) 3 . ?
N00A C C009 115(3) . . ?
O005 C009 C 119(3) . . ?
O006 C009 O005 119(4) . . ?
O006 C009 C 121(3) . . ?
C N00A Pb01 117(2) . . ?
C1 N00A Pb01 142(3) . . ?
C1 N00A C 101(3) . . ?
N00A C1 N00A 121(5) 3 . ?
N00A C1 H1 119.4 3 . ?
N00A C1 H1 119.4 . . ?

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
Pb01 O006 C009 O005 162(2) . . . . ?
Pb01 O006 C009 C -15(5) . . . . ?
Pb01 N00A C1 N00A -179(3) . . . 3 ?
Pb02 O005 C009 O006 -1(4) . . . . ?
Pb02 O005 C009 C 177(3) . . . . ?
Pb02 O006 C009 O005 1(4) . . . . ?
Pb02 O006 C009 C -177(3) . . . . ?
C C C009 O005 16(8) 3 . . . ?
C C C009 O006 -167(6) 3 . . . ?
C C N00A Pb01 -178(3) 3 . . . ?
C C N00A C1 4(5) 3 . . . ?
C N00A C1 N00A -1.5(18) . . . 3 ?
C009 C N00A Pb01 8(4) . . . . ?
C009 C N00A C1 -170(3) . . . . ?
N00A C C009 O005 -172(3) . . . . ?
N00A C C009 O006 5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_m23_a
_database_code_depnum_ccdc_archive 'CCDC 2190701'
loop_
_audit_author_name
_audit_author_address
'Yilin Jiang'
;Tongji University
China
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H Br N2 O4 Pb2'
_chemical_formula_sum            'C5 H Br N2 O4 Pb2'
_chemical_formula_weight         647.37
_chemical_absolute_configuration ?
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   10.5828(15)
_cell_length_b                   7.1225(10)
_cell_length_c                   11.3474(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     855.32(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1946
_cell_measurement_temperature    272(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   0.086
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    43.973
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.5309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      272.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1754
_reflns_number_total             1870
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.084
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.444
_refine_ls_abs_structure_details 
;
 Flack x determined using 764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(15)
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O008) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1G) \\sim Ueq, Uanis(C006) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pb01 Pb -0.81385(7) -0.45920(12) -0.68892(5) 0.0168(3) Uani 1 1 d . . . . .
Pb02 Pb -0.35833(8) -1.00834(10) -0.42907(12) 0.0181(3) Uani 1 1 d . . . . .
Br03 Br -0.39035(18) -1.1171(3) -0.6762(2) 0.0249(5) Uani 1 1 d . . . . .
C006 C -0.580(2) -0.468(3) -0.505(2) 0.014(5) Uani 1 1 d . U . . .
O008 O -0.3410(17) -0.384(3) -0.3448(17) 0.027(4) Uani 1 1 d . U . . .
C00A C -0.625(2) -0.273(4) -0.4881(18) 0.018(5) Uani 1 1 d . . . . .
C00B C -0.593(2) -0.755(3) -0.568(2) 0.017(5) Uani 1 1 d . . . . .
H00B H -0.619162 -0.858515 -0.611403 0.021 Uiso 1 1 calc R U . . .
C00D C -0.385(2) -0.545(4) -0.363(2) 0.017(5) Uani 1 1 d . . . . .
O1G O -0.5735(13) -0.166(2) -0.4156(14) 0.025(3) Uani 1 1 d . . . . .
N1G N -0.6469(17) -0.589(3) -0.5771(17) 0.015(4) Uani 1 1 d . . . . .
C1G C -0.4883(17) -0.581(3) -0.4494(18) 0.011(4) Uani 1 1 d . U . . .
O3G O -0.3424(15) -0.689(2) -0.3085(13) 0.018(3) Uani 1 1 d . . . . .
N2G N -0.5000(15) -0.761(2) -0.4917(14) 0.015(4) Uani 1 1 d . . . . .
O4G O -0.7233(14) -0.231(2) -0.5467(13) 0.018(3) Uani 1 1 d . . . . .


_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
Pb01 Br03 3.128(3) 3_435 ?
Pb01 O008 2.658(18) 2_444 ?
Pb01 N1G 2.363(18) . ?
Pb01 O3G 2.384(14) 2_444 ?
Pb01 O4G 2.481(16) . ?
Pb02 Br03 2.929(3) . ?
Pb02 O1G 2.544(14) 1_545 ?
Pb02 O3G 2.662(17) . ?
Pb02 N2G 2.421(17) . ?
Pb02 O4G 2.596(15) 3_545 ?
C006 C00A 1.48(3) . ?
C006 N1G 1.38(3) . ?
C006 C1G 1.41(3) . ?
O008 C00D 1.26(3) . ?
C00A O1G 1.25(3) . ?
C00A O4G 1.27(3) . ?
C00B H00B 0.9300 . ?
C00B N1G 1.31(3) . ?
C00B N2G 1.31(3) . ?
C00D C1G 1.49(3) . ?
C00D O3G 1.28(3) . ?
C1G N2G 1.37(3) . ?

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
O008 Pb01 Br03 77.5(4) 2_444 3_435 ?
N1G Pb01 Br03 78.0(5) . 3_435 ?
N1G Pb01 O008 74.4(6) . 2_444 ?
N1G Pb01 O3G 87.7(6) . 2_444 ?
N1G Pb01 O4G 67.5(6) . . ?
O3G Pb01 Br03 129.2(4) 2_444 3_435 ?
O3G Pb01 O008 51.7(6) 2_444 2_444 ?
O3G Pb01 O4G 79.3(5) 2_444 . ?
O4G Pb01 Br03 134.5(4) . 3_435 ?
O4G Pb01 O008 118.1(6) . 2_444 ?
O1G Pb02 Br03 80.6(4) 1_545 . ?
O1G Pb02 O3G 113.8(5) 1_545 . ?
O1G Pb02 O4G 144.5(5) 1_545 3_545 ?
O3G Pb02 Br03 136.5(3) . . ?
N2G Pb02 Br03 80.8(4) . . ?
N2G Pb02 O1G 77.6(5) . 1_545 ?
N2G Pb02 O3G 64.3(5) . . ?
N2G Pb02 O4G 73.2(5) . 3_545 ?
O4G Pb02 Br03 75.2(3) 3_545 . ?
O4G Pb02 O3G 70.5(5) 3_545 . ?
Pb02 Br03 Pb01 105.63(8) . 3_535 ?
N1G C006 C00A 120(2) . . ?
N1G C006 C1G 105.2(18) . . ?
C1G C006 C00A 135(2) . . ?
C00D O008 Pb01 87.4(15) . 2_445 ?
O1G C00A C006 121(2) . . ?
O1G C00A O4G 125(2) . . ?
O4G C00A C006 115(2) . . ?
N1G C00B H00B 123.0 . . ?
N2G C00B H00B 123.0 . . ?
N2G C00B N1G 114(2) . . ?
O008 C00D C1G 123(2) . . ?
O008 C00D O3G 121(2) . . ?
O3G C00D C1G 116(2) . . ?
C00A O1G Pb02 128.6(13) . 1_565 ?
C006 N1G Pb01 117.2(15) . . ?
C00B N1G Pb01 135.8(16) . . ?
C00B N1G C006 106.9(19) . . ?
C006 C1G C00D 134(2) . . ?
N2G C1G C006 108.3(17) . . ?
N2G C1G C00D 117.2(17) . . ?
Pb01 O3G Pb02 135.6(7) 2_445 . ?
C00D O3G Pb01 99.7(14) . 2_445 ?
C00D O3G Pb02 114.4(14) . . ?
C00B N2G Pb02 133.1(15) . . ?
C00B N2G C1G 105.5(17) . . ?
C1G N2G Pb02 121.4(12) . . ?
Pb01 O4G Pb02 123.5(6) . 3_445 ?
C00A O4G Pb01 120.4(15) . . ?
C00A O4G Pb02 109.4(13) . 3_445 ?

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
Pb01 O008 C00D C1G -179.6(18) 2_445 . . . ?
Pb01 O008 C00D O3G -1(2) 2_445 . . . ?
C006 C00A O1G Pb02 73(3) . . . 1_565 ?
C006 C00A O4G Pb01 -5(2) . . . . ?
C006 C00A O4G Pb02 147.2(15) . . . 3_445 ?
C006 C1G N2G Pb02 178.0(13) . . . . ?
C006 C1G N2G C00B 0(2) . . . . ?
O008 C00D C1G C006 -20(4) . . . . ?
O008 C00D C1G N2G 158(2) . . . . ?
O008 C00D O3G Pb01 1(2) . . . 2_445 ?
O008 C00D O3G Pb02 -150.0(17) . . . . ?
C00A C006 N1G Pb01 8(3) . . . . ?
C00A C006 N1G C00B -175(2) . . . . ?
C00A C006 C1G C00D -10(4) . . . . ?
C00A C006 C1G N2G 172(2) . . . . ?
C00D C1G N2G Pb02 0(2) . . . . ?
C00D C1G N2G C00B -178.2(18) . . . . ?
O1G C00A O4G Pb01 179.5(15) . . . . ?
O1G C00A O4G Pb02 -28(3) . . . 3_445 ?
N1G C006 C00A O1G 173.8(19) . . . . ?
N1G C006 C00A O4G -2(3) . . . . ?
N1G C006 C1G C00D 179(2) . . . . ?
N1G C006 C1G N2G 1(2) . . . . ?
N1G C00B N2G Pb02 -179.4(15) . . . . ?
N1G C00B N2G C1G -2(3) . . . . ?
C1G C006 C00A O1G 5(4) . . . . ?
C1G C006 C00A O4G -171(2) . . . . ?
C1G C006 N1G Pb01 179.9(13) . . . . ?
C1G C006 N1G C00B -3(2) . . . . ?
C1G C00D O3G Pb01 179.7(14) . . . 2_445 ?
C1G C00D O3G Pb02 29(2) . . . . ?
O3G C00D C1G C006 162(2) . . . . ?
O3G C00D C1G N2G -21(3) . . . . ?
N2G C00B N1G Pb01 179.8(14) . . . . ?
N2G C00B N1G C006 3(3) . . . . ?
O4G C00A O1G Pb02 -112(2) . . . 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
