# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_mo_5wxy_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2291100'
loop_
_audit_author_name
_audit_author_address
'Xiyu Wang'
;Northwest University
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H5 Mn0.5 N4 O5 Pb'
_chemical_formula_sum            'C9 H5 Mn0.50 N4 O5 Pb'
_chemical_formula_weight         483.83
_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'
Mn Mn 0.3368 0.7283 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   26.1891(17)
_cell_length_b                   7.1383(4)
_cell_length_c                   14.0543(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.864(4)
_cell_angle_gamma                90
_cell_volume                     2255.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    210.0
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.013
_shelx_estimated_absorpt_T_min   0.013
_exptl_absorpt_coefficient_mu    15.522
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1483 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.4694.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      210.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1973
_reflns_number_total             2067
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.142
_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)+(0.0277P)²+10.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Mn1-H5A \\sim Mn1-H5B
 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.06117(2) 0.13605(2) 0.17500(2) 0.01595(9) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.80189(13) 0.750000 0.0146(2) Uani 1 2 d DS T P . .
O1 O 0.16148(17) 0.1650(5) 0.2369(3) 0.0277(9) Uani 1 1 d . . . . .
O2 O 0.14360(17) 0.3416(5) 0.3445(3) 0.0288(9) Uani 1 1 d . . . . .
O3 O 0.44961(16) 0.5863(5) 0.5070(3) 0.0249(8) Uani 1 1 d . . . . .
O4 O 0.44040(16) 0.5712(5) 0.6540(3) 0.0225(7) Uani 1 1 d . . . . .
O5 O 0.5578(2) 1.0068(7) 0.8672(3) 0.0433(12) Uani 1 1 d G . . . .
H5A H 0.589425 1.024765 0.864458 0.065 Uiso 1 1 d DG U . . .
H5B H 0.570539 0.973606 0.934572 0.065 Uiso 1 1 d DG U . . .
N1 N 0.40940(18) 0.3086(6) 0.3305(3) 0.0184(8) Uani 1 1 d . . . . .
N2 N 0.44311(18) 0.1691(6) 0.3274(3) 0.0180(9) Uani 1 1 d . . . . .
N3 N 0.43698(19) 0.0215(6) 0.3753(3) 0.0204(9) Uani 1 1 d . . . . .
N4 N 0.3991(2) 0.0600(6) 0.4106(4) 0.0211(9) Uani 1 1 d . . . . .
C1 C 0.2407(2) 0.3520(6) 0.3726(4) 0.0173(10) Uani 1 1 d . . . . .
C2 C 0.2577(2) 0.4928(7) 0.4508(4) 0.0207(10) Uani 1 1 d . . . . .
H2 H 0.229627 0.546560 0.465459 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3159(2) 0.5541(7) 0.5073(4) 0.0210(10) Uani 1 1 d . . . . .
H3 H 0.327532 0.648253 0.561331 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3578(2) 0.4774(6) 0.4848(4) 0.0158(9) Uani 1 1 d . . . . .
C5 C 0.3407(2) 0.3357(6) 0.4057(4) 0.0148(10) Uani 1 1 d . . . . .
C6 C 0.2821(2) 0.2730(6) 0.3508(4) 0.0167(10) Uani 1 1 d . . . . .
H6 H 0.270415 0.176097 0.298409 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3833(2) 0.2402(6) 0.3821(4) 0.0141(9) Uani 1 1 d . . . . .
C8 C 0.1781(2) 0.2838(7) 0.3147(4) 0.0188(10) Uani 1 1 d . . . . .
C9 C 0.4197(2) 0.5497(6) 0.5512(4) 0.0175(10) 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
Pb1 O1 2.314(4) . ?
Pb1 O2 2.685(4) . ?
Pb1 O3 2.451(3) 4_545 ?
Pb1 N1 2.475(4) 4_545 ?
Mn1 O4 2.193(4) . ?
Mn1 O4 2.193(4) 2_656 ?
Mn1 O5 2.141(4) . ?
Mn1 O5 2.141(4) 2_656 ?
Mn1 N2 2.260(4) 5_666 ?
Mn1 N2 2.260(4) 6_566 ?
O1 C8 1.271(6) . ?
O2 C8 1.245(6) . ?
O3 C9 1.251(6) . ?
O4 C9 1.264(6) . ?
O5 H5A 0.8593 . ?
O5 H5B 0.8601 . ?
N1 N2 1.346(6) . ?
N1 C7 1.319(6) . ?
N2 N3 1.304(6) . ?
N3 N4 1.346(5) . ?
N4 C7 1.348(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.388(7) . ?
C1 C8 1.489(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.400(7) . ?
C4 C5 1.396(7) . ?
C4 C9 1.489(7) . ?
C5 C6 1.390(7) . ?
C5 C7 1.483(6) . ?
C6 H6 0.9400 . ?

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
O1 Pb1 O2 51.46(12) . . ?
O1 Pb1 O3 84.60(13) . 4_545 ?
O1 Pb1 N1 77.55(13) . 4_545 ?
O3 Pb1 O2 127.93(12) 4_545 . ?
O3 Pb1 N1 72.61(13) 4_545 4_545 ?
N1 Pb1 O2 114.98(13) 4_545 . ?
O4 Mn1 O4 82.66(19) . 2_656 ?
O4 Mn1 N2 85.88(14) . 6_566 ?
O4 Mn1 N2 85.88(14) 2_656 5_666 ?
O4 Mn1 N2 102.08(14) . 5_666 ?
O4 Mn1 N2 102.09(14) 2_656 6_566 ?
O5 Mn1 O4 170.22(14) 2_656 2_656 ?
O5 Mn1 O4 170.22(14) . . ?
O5 Mn1 O4 92.33(17) . 2_656 ?
O5 Mn1 O4 92.33(17) 2_656 . ?
O5 Mn1 O5 93.8(3) 2_656 . ?
O5 Mn1 N2 86.98(15) . 6_566 ?
O5 Mn1 N2 85.85(15) 2_656 6_566 ?
O5 Mn1 N2 85.85(15) . 5_666 ?
O5 Mn1 N2 86.98(15) 2_656 5_666 ?
N2 Mn1 N2 169.5(2) 6_566 5_666 ?
C8 O1 Pb1 101.8(3) . . ?
C8 O2 Pb1 85.0(3) . . ?
C9 O3 Pb1 141.5(3) . 4 ?
C9 O4 Mn1 123.1(3) . . ?
Mn1 O5 H5A 112.6 . . ?
Mn1 O5 H5B 112.4 . . ?
H5A O5 H5B 104.5 . . ?
N2 N1 Pb1 118.5(3) . 4 ?
C7 N1 Pb1 128.6(3) . 4 ?
C7 N1 N2 106.2(4) . . ?
N1 N2 Mn1 123.6(3) . 5_666 ?
N3 N2 Mn1 127.5(3) . 5_666 ?
N3 N2 N1 108.9(4) . . ?
N2 N3 Pb1 129.1(3) . 4_545 ?
N2 N3 N4 109.6(4) . . ?
N4 N3 Pb1 113.5(3) . 4_545 ?
N3 N4 C7 104.9(4) . . ?
C2 C1 C6 120.1(5) . . ?
C2 C1 C8 119.1(4) . . ?
C6 C1 C8 120.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C9 116.8(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 C9 123.5(4) . . ?
C4 C5 C7 122.7(4) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 C7 118.1(4) . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N1 C7 N4 110.5(4) . . ?
N1 C7 C5 127.9(4) . . ?
N4 C7 C5 121.6(4) . . ?
O1 C8 C1 118.9(4) . . ?
O2 C8 O1 121.5(5) . . ?
O2 C8 C1 119.5(4) . . ?
O3 C9 O4 122.1(5) . . ?
O3 C9 C4 121.2(4) . . ?
O4 C9 C4 116.7(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
Pb1 O1 C8 O2 5.3(5) . . . . ?
Pb1 O1 C8 C1 -175.9(3) . . . . ?
Pb1 O2 C8 O1 -4.5(5) . . . . ?
Pb1 O2 C8 C1 176.7(4) . . . . ?
Pb1 O3 C9 O4 -165.4(4) 4 . . . ?
Pb1 O3 C9 C4 14.9(8) 4 . . . ?
Pb1 N1 N2 Mn1 -25.8(4) 4 . . 5_666 ?
Pb1 N1 N2 N3 154.1(3) 4 . . . ?
Pb1 N1 C7 N4 -150.9(3) 4 . . . ?
Pb1 N1 C7 C5 31.0(7) 4 . . . ?
Pb1 N3 N4 C7 -152.8(3) 4_545 . . . ?
Mn1 O4 C9 O3 36.5(6) . . . . ?
Mn1 O4 C9 C4 -143.8(3) . . . . ?
Mn1 N2 N3 Pb1 -33.5(6) 5_666 . . 4_545 ?
Mn1 N2 N3 N4 -179.8(3) 5_666 . . . ?
N1 N2 N3 Pb1 146.6(3) . . . 4_545 ?
N1 N2 N3 N4 0.3(5) . . . . ?
N2 N1 C7 N4 -0.7(5) . . . . ?
N2 N1 C7 C5 -178.9(5) . . . . ?
N2 N3 N4 C7 -0.7(5) . . . . ?
N3 N4 C7 N1 0.9(5) . . . . ?
N3 N4 C7 C5 179.1(4) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
C2 C1 C8 O1 174.6(5) . . . . ?
C2 C1 C8 O2 -6.6(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 C9 -178.9(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C5 C7 -176.4(4) . . . . ?
C3 C4 C9 O3 -137.1(5) . . . . ?
C3 C4 C9 O4 43.2(6) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C4 C5 C7 N1 -71.8(7) . . . . ?
C4 C5 C7 N4 110.3(5) . . . . ?
C5 C4 C9 O3 45.0(7) . . . . ?
C5 C4 C9 O4 -134.7(5) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C6 C1 C8 O1 -7.0(7) . . . . ?
C6 C1 C8 O2 171.8(5) . . . . ?
C6 C5 C7 N1 111.9(6) . . . . ?
C6 C5 C7 N4 -66.0(6) . . . . ?
C7 N1 N2 Mn1 -179.6(3) . . . 5_666 ?
C7 N1 N2 N3 0.3(5) . . . . ?
C7 C5 C6 C1 177.5(4) . . . . ?
C8 C1 C2 C3 178.3(4) . . . . ?
C8 C1 C6 C5 -179.4(4) . . . . ?
C9 C4 C5 C6 177.6(4) . . . . ?
C9 C4 C5 C7 1.4(7) . . . . ?

_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_mo_6wxyznpb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2291101'
loop_
_audit_author_name
_audit_author_address
'Xiyu Wang'
;Northwest University
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PbZn
_chemical_formula_moiety         'C9 H5 N4 O5 Pb Zn0.5'
_chemical_formula_sum            'C9 H5 N4 O5 Pb Zn0.50'
_chemical_formula_weight         489.04
_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'
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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   26.201(6)
_cell_length_b                   7.1538(17)
_cell_length_c                   14.084(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.846(8)
_cell_angle_gamma                90
_cell_volume                     2266.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    256.0
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    15.946
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.7896.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8629
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      256.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1944
_reflns_number_total             2074
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+29.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H5A \\sim Zn1-H5B
 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.93867(2) 0.86302(3) 0.82498(2) 0.01867(9) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.19901(16) 0.250000 0.0346(3) Uani 1 2 d DS T P . .
O1 O 0.83819(19) 0.8335(6) 0.7627(4) 0.0318(11) Uani 1 1 d . . . . .
O2 O 0.85652(19) 0.6575(7) 0.6560(4) 0.0326(11) Uani 1 1 d . . . . .
O3 O 0.55056(18) 0.4132(7) 0.4930(3) 0.0279(10) Uani 1 1 d . . . . .
O4 O 0.55927(18) 0.4293(6) 0.3457(3) 0.0250(9) Uani 1 1 d . . . . .
N1 N 0.6006(2) 0.9378(7) 0.5889(4) 0.0227(11) Uani 1 1 d . . . . .
N2 N 0.5628(2) 0.9781(7) 0.6244(4) 0.0241(11) Uani 1 1 d . . . . .
N3 N 0.5569(2) 0.8289(7) 0.6724(4) 0.0195(10) Uani 1 1 d . . . . .
N4 N 0.5904(2) 0.6901(7) 0.6697(4) 0.0204(11) Uani 1 1 d . . . . .
O5 O 0.4418(2) -0.0052(9) 0.1328(4) 0.0503(16) Uani 1 1 d G . . . .
H5A H 0.410313 -0.025433 0.134549 0.075 Uiso 1 1 d DG U . . .
H5B H 0.429482 0.021341 0.065608 0.075 Uiso 1 1 d DG U . . .
C1 C 0.7594(3) 0.6478(8) 0.6278(5) 0.0194(12) Uani 1 1 d . . . . .
C2 C 0.7179(3) 0.7269(8) 0.6495(5) 0.0192(12) Uani 1 1 d . . . . .
H2 H 0.729305 0.823039 0.700870 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6592(2) 0.6628(8) 0.5945(4) 0.0158(11) Uani 1 1 d . . . . .
C4 C 0.6419(2) 0.5221(8) 0.5150(4) 0.0173(12) Uani 1 1 d . . . . .
C5 C 0.6840(3) 0.4464(9) 0.4924(5) 0.0261(14) Uani 1 1 d . . . . .
H5 H 0.672452 0.354916 0.438220 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7420(3) 0.5056(9) 0.5493(5) 0.0239(13) Uani 1 1 d . . . . .
H6 H 0.769845 0.450989 0.535631 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8219(3) 0.7160(9) 0.6857(5) 0.0228(13) Uani 1 1 d . . . . .
C8 C 0.5803(3) 0.4501(8) 0.4486(5) 0.0195(12) Uani 1 1 d . . . . .
C9 C 0.6169(2) 0.7615(8) 0.6168(4) 0.0146(11) 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
Pb1 O1 2.319(4) . ?
Pb1 O2 2.684(5) . ?
Pb1 O3 2.457(4) 4_656 ?
Pb1 N4 2.474(5) 4_656 ?
Pb1 C7 2.856(6) . ?
Zn1 O4 2.190(4) 2_655 ?
Zn1 O4 2.190(4) . ?
Zn1 N3 2.264(4) 5_666 ?
Zn1 N3 2.264(4) 6_565 ?
Zn1 O5 2.146(5) 2_655 ?
Zn1 O5 2.146(5) . ?
O1 C7 1.262(8) . ?
O2 C7 1.248(7) . ?
O3 C8 1.251(7) . ?
O4 C8 1.268(7) . ?
N1 N2 1.351(6) . ?
N1 C9 1.325(8) . ?
N2 N3 1.315(7) . ?
N3 N4 1.339(6) . ?
N4 C9 1.351(7) . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8501 . ?
C1 C2 1.391(8) . ?
C1 C6 1.395(8) . ?
C1 C7 1.490(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(8) . ?
C3 C4 1.397(8) . ?
C3 C9 1.477(7) . ?
C4 C5 1.404(8) . ?
C4 C8 1.484(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(9) . ?
C6 H6 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
O1 Pb1 O2 51.39(14) . . ?
O1 Pb1 O3 84.76(15) . 4_656 ?
O1 Pb1 N4 77.86(16) . 4_656 ?
O1 Pb1 C7 25.64(16) . . ?
O2 Pb1 C7 25.80(15) . . ?
O3 Pb1 O2 128.01(14) 4_656 . ?
O3 Pb1 N4 72.70(16) 4_656 4_656 ?
O3 Pb1 C7 106.28(15) 4_656 . ?
N4 Pb1 O2 115.18(15) 4_656 . ?
N4 Pb1 C7 97.53(17) 4_656 . ?
O4 Zn1 O4 82.4(2) . 2_655 ?
O4 Zn1 N3 85.93(16) . 6_565 ?
O4 Zn1 N3 101.75(16) . 5_666 ?
O4 Zn1 N3 85.93(16) 2_655 5_666 ?
O4 Zn1 N3 101.75(16) 2_655 6_565 ?
N3 Zn1 N3 169.9(3) 5_666 6_565 ?
O5 Zn1 O4 170.32(17) 2_655 2_655 ?
O5 Zn1 O4 92.2(2) . 2_655 ?
O5 Zn1 O4 170.32(17) . . ?
O5 Zn1 O4 92.2(2) 2_655 . ?
O5 Zn1 N3 85.83(17) . 5_666 ?
O5 Zn1 N3 85.83(17) 2_655 6_565 ?
O5 Zn1 N3 87.29(18) . 6_565 ?
O5 Zn1 N3 87.29(18) 2_655 5_666 ?
O5 Zn1 O5 94.2(4) . 2_655 ?
C7 O1 Pb1 101.7(4) . . ?
C7 O2 Pb1 84.8(4) . . ?
C8 O3 Pb1 141.6(4) . 4_646 ?
C8 O4 Zn1 123.1(4) . . ?
C9 N1 N2 106.2(4) . . ?
N3 N2 N1 108.6(4) . . ?
N2 N3 Zn1 126.9(4) . 5_666 ?
N2 N3 N4 109.6(4) . . ?
N4 N3 Zn1 123.5(4) . 5_666 ?
N3 N4 Pb1 118.9(3) . 4_646 ?
N3 N4 C9 105.4(5) . . ?
C9 N4 Pb1 128.9(4) . 4_646 ?
Zn1 O5 H5A 114.3 . . ?
Zn1 O5 H5B 114.7 . . ?
H5A O5 H5B 104.5 . . ?
C2 C1 C6 119.8(5) . . ?
C2 C1 C7 120.7(5) . . ?
C6 C1 C7 119.5(5) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C9 117.2(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C9 123.0(5) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 C8 123.8(5) . . ?
C5 C4 C8 116.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
O1 C7 Pb1 52.7(3) . . ?
O1 C7 C1 118.7(5) . . ?
O2 C7 Pb1 69.4(3) . . ?
O2 C7 O1 121.9(6) . . ?
O2 C7 C1 119.4(6) . . ?
C1 C7 Pb1 170.7(4) . . ?
O3 C8 O4 122.0(5) . . ?
O3 C8 C4 120.9(5) . . ?
O4 C8 C4 117.0(5) . . ?
N1 C9 N4 110.2(5) . . ?
N1 C9 C3 123.7(5) . . ?
N4 C9 C3 126.1(5) . . ?

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 O1 C7 O2 -5.0(7) . . . . ?
Pb1 O1 C7 C1 175.9(4) . . . . ?
Pb1 O2 C7 O1 4.2(6) . . . . ?
Pb1 O2 C7 C1 -176.6(5) . . . . ?
Pb1 O3 C8 O4 165.8(4) 4_646 . . . ?
Pb1 O3 C8 C4 -14.7(10) 4_646 . . . ?
Pb1 N4 C9 N1 150.4(4) 4_646 . . . ?
Pb1 N4 C9 C3 -30.9(8) 4_646 . . . ?
Zn1 O4 C8 O3 -36.9(8) . . . . ?
Zn1 O4 C8 C4 143.6(4) . . . . ?
Zn1 N3 N4 Pb1 26.3(5) 5_666 . . 4_646 ?
Zn1 N3 N4 C9 179.8(4) 5_666 . . . ?
N1 N2 N3 Zn1 180.0(4) . . . 5_666 ?
N1 N2 N3 N4 0.2(6) . . . . ?
N2 N1 C9 N4 -0.3(6) . . . . ?
N2 N1 C9 C3 -179.0(5) . . . . ?
N2 N3 N4 Pb1 -154.0(4) . . . 4_646 ?
N2 N3 N4 C9 -0.4(6) . . . . ?
N3 N4 C9 N1 0.4(6) . . . . ?
N3 N4 C9 C3 179.1(5) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C1 C2 C3 C9 -176.3(5) . . . . ?
C2 C1 C6 C5 1.1(9) . . . . ?
C2 C1 C7 O1 7.1(9) . . . . ?
C2 C1 C7 O2 -172.1(6) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C2 C3 C4 C8 -177.3(5) . . . . ?
C2 C3 C9 N1 65.6(7) . . . . ?
C2 C3 C9 N4 -112.9(6) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3 C4 C8 O3 -44.9(9) . . . . ?
C3 C4 C8 O4 134.7(6) . . . . ?
C4 C3 C9 N1 -108.6(7) . . . . ?
C4 C3 C9 N4 72.9(8) . . . . ?
C4 C5 C6 C1 -2.5(10) . . . . ?
C5 C4 C8 O3 137.2(6) . . . . ?
C5 C4 C8 O4 -43.2(8) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
C6 C1 C7 O1 -174.3(6) . . . . ?
C6 C1 C7 O2 6.6(9) . . . . ?
C7 C1 C2 C3 179.7(5) . . . . ?
C7 C1 C6 C5 -177.5(6) . . . . ?
C8 C4 C5 C6 179.6(6) . . . . ?
C9 N1 N2 N3 0.1(6) . . . . ?
C9 C3 C4 C5 174.7(5) . . . . ?
C9 C3 C4 C8 -3.2(9) . . . . ?

_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_mo_5wxypb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2291102'
loop_
_audit_author_name
_audit_author_address
'Xiyu Wang'
;Northwest University
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PbCd
_chemical_formula_moiety         'C9 H5 Cd0.5 N4 O5 Pb'
_chemical_formula_sum            'C9 H5 Cd0.50 N4 O5 Pb'
_chemical_formula_weight         512.56
_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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   26.2822(12)
_cell_length_b                   7.2428(2)
_cell_length_c                   14.0420(6)
_cell_angle_alpha                90
_cell_angle_beta                 120.5110(10)
_cell_angle_gamma                90
_cell_volume                     2302.86(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    210.0
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    15.576
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4100
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.5502.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6736
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      210.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1990
_reflns_number_total             2094
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.485
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cd1-O5 \\sim Cd1-O6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O6)=Sof(H6A)=Sof(H6B)=1-FVAR(1)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
5.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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
Pb1 Pb 0.06147(2) 0.86698(3) 0.17024(2) 0.01678(11) Uani 1 1 d . . . . .
Cd1 Cd 0.500000 0.79672(7) 0.250000 0.01725(16) Uani 1 2 d DS T P . .
O2 O 0.44803(19) 0.4201(6) 0.5128(3) 0.0252(9) Uani 1 1 d . . . . .
O1 O 0.43687(19) 0.4441(6) 0.6581(3) 0.0278(9) Uani 1 1 d . . . . .
O4 O 0.1619(2) 0.8405(5) 0.2328(4) 0.0272(10) Uani 1 1 d . . . . .
O3 O 0.1414(2) 0.6653(6) 0.3373(4) 0.0287(10) Uani 1 1 d . . . . .
O5 O 0.5542(6) 1.0317(18) 0.3618(9) 0.038(4) Uani 0.62(3) 1 d D . P A 1
H5A H 0.582358 1.057698 0.349456 0.057 Uiso 0.62(3) 1 d R U P A 1
H5B H 0.572008 0.995327 0.429556 0.057 Uiso 0.62(3) 1 d R U P A 1
N1 N 0.4103(2) 0.6922(6) 0.3368(4) 0.0181(10) Uani 1 1 d . . . . .
N2 N 0.4439(2) 0.8308(7) 0.3336(4) 0.0200(12) Uani 1 1 d . . . . .
N3 N 0.4357(2) 0.9791(6) 0.3759(4) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.3973(2) 0.9421(6) 0.4098(4) 0.0244(12) Uani 1 1 d . . . . .
C1 C 0.3393(3) 0.6689(7) 0.4060(4) 0.0156(11) Uani 1 1 d . . . . .
C2 C 0.2812(3) 0.7317(7) 0.3496(4) 0.0176(11) Uani 1 1 d . . . . .
H2 H 0.270499 0.827971 0.297928 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2389(3) 0.6535(6) 0.3687(5) 0.0169(12) Uani 1 1 d . . . . .
C4 C 0.2555(3) 0.5135(7) 0.4476(5) 0.0203(12) Uani 1 1 d . . . . .
H4 H 0.227033 0.459865 0.460704 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3133(3) 0.4532(7) 0.5065(5) 0.0222(12) Uani 1 1 d . . . . .
H5 H 0.324352 0.360335 0.560211 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3553(2) 0.5311(7) 0.4856(4) 0.0168(11) Uani 1 1 d . . . . .
C7 C 0.4172(3) 0.4617(7) 0.5548(4) 0.0190(12) Uani 1 1 d . . . . .
C8 C 0.1768(3) 0.7234(7) 0.3097(5) 0.0216(12) Uani 1 1 d . . . . .
C9 C 0.3823(3) 0.7638(7) 0.3838(4) 0.0158(11) Uani 1 1 d . . . . .
O6 O 0.5832(11) 0.934(4) 0.3929(13) 0.049(7) Uani 0.38(3) 1 d D U P A 2
H6A H 0.615792 0.889272 0.397267 0.073 Uiso 0.38(3) 1 d R U P A 2
H6B H 0.584502 1.053172 0.379327 0.073 Uiso 0.38(3) 1 d R U P A 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 O2 2.483(4) 4 ?
Pb1 O1 2.753(4) 7_566 ?
Pb1 O4 2.328(4) . ?
Pb1 O3 2.655(4) . ?
Pb1 N1 2.486(4) 4 ?
Pb1 C8 2.841(6) . ?
Cd1 O1 2.300(4) 6_565 ?
Cd1 O1 2.300(4) 5_666 ?
Cd1 O5 2.263(7) . ?
Cd1 O5 2.263(7) 2_655 ?
Cd1 N2 2.317(4) 2_655 ?
Cd1 N2 2.317(4) . ?
Cd1 O6 2.311(13) 2_655 ?
Cd1 O6 2.311(13) . ?
O2 C7 1.256(6) . ?
O1 C7 1.275(6) . ?
O4 C8 1.269(6) . ?
O3 C8 1.248(7) . ?
O5 H5A 0.8614 . ?
O5 H5B 0.8613 . ?
N1 N2 1.352(6) . ?
N1 C9 1.319(7) . ?
N2 N3 1.298(7) . ?
N3 N4 1.343(6) . ?
N4 C9 1.345(7) . ?
C1 C2 1.391(8) . ?
C1 C6 1.394(7) . ?
C1 C9 1.487(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.392(8) . ?
C3 C4 1.398(7) . ?
C3 C8 1.494(8) . ?
C4 H4 0.9400 . ?
C4 C5 1.382(9) . ?
C5 H5 0.9400 . ?
C5 C6 1.397(7) . ?
C6 C7 1.496(8) . ?
O6 H6A 0.8888 . ?
O6 H6B 0.8882 . ?

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
O2 Pb1 O1 141.09(12) 4 7_566 ?
O2 Pb1 O3 128.23(13) 4 . ?
O2 Pb1 N1 71.80(14) 4 4 ?
O2 Pb1 C8 106.37(14) 4 . ?
O1 Pb1 C8 92.35(14) 7_566 . ?
O4 Pb1 O2 84.38(14) . 4 ?
O4 Pb1 O1 101.52(14) . 7_566 ?
O4 Pb1 O3 52.01(13) . . ?
O4 Pb1 N1 77.84(14) . 4 ?
O4 Pb1 C8 26.09(13) . . ?
O3 Pb1 O1 81.12(13) . 7_566 ?
O3 Pb1 C8 25.96(14) . . ?
N1 Pb1 O1 72.02(13) 4 7_566 ?
N1 Pb1 O3 115.99(15) 4 . ?
N1 Pb1 C8 97.99(15) 4 . ?
O1 Cd1 O1 81.3(2) 6_565 5_666 ?
O1 Cd1 N2 84.38(15) 5_666 2_655 ?
O1 Cd1 N2 105.04(16) 6_565 2_655 ?
O1 Cd1 N2 84.38(16) 6_565 . ?
O1 Cd1 N2 105.05(16) 5_666 . ?
O1 Cd1 O6 75.2(9) 6_565 2_655 ?
O1 Cd1 O6 75.2(9) 5_666 . ?
O1 Cd1 O6 155.3(8) 6_565 . ?
O1 Cd1 O6 155.3(8) 5_666 2_655 ?
O5 Cd1 O1 99.2(5) . 5_666 ?
O5 Cd1 O1 99.2(5) 2_655 6_565 ?
O5 Cd1 O1 168.8(2) . 6_565 ?
O5 Cd1 O1 168.8(2) 2_655 5_666 ?
O5 Cd1 O5 82.4(9) . 2_655 ?
O5 Cd1 N2 84.7(3) . . ?
O5 Cd1 N2 84.7(3) 2_655 2_655 ?
O5 Cd1 N2 86.1(3) . 2_655 ?
O5 Cd1 N2 86.1(3) 2_655 . ?
O5 Cd1 O6 24.4(6) 2_655 2_655 ?
O5 Cd1 O6 105.3(13) . 2_655 ?
N2 Cd1 N2 167.8(3) 2_655 . ?
O6 Cd1 N2 94.5(6) . . ?
O6 Cd1 N2 80.2(5) 2_655 . ?
O6 Cd1 O6 129.0(17) 2_655 . ?
C7 O2 Pb1 140.6(4) . 4_545 ?
Cd1 O1 Pb1 101.49(13) 5_666 7_566 ?
C7 O1 Pb1 139.8(3) . 7_566 ?
C7 O1 Cd1 118.3(3) . 5_666 ?
C8 O4 Pb1 100.2(3) . . ?
C8 O3 Pb1 85.4(3) . . ?
Cd1 O5 H5A 109.1 . . ?
Cd1 O5 H5B 109.5 . . ?
H5A O5 H5B 104.4 . . ?
N2 N1 Pb1 119.3(3) . 4_545 ?
C9 N1 Pb1 130.2(3) . 4_545 ?
C9 N1 N2 105.3(4) . . ?
N1 N2 Cd1 122.1(3) . . ?
N3 N2 Cd1 128.1(4) . . ?
N3 N2 N1 109.7(4) . . ?
N2 N3 N4 109.0(4) . . ?
N3 N4 C9 105.3(4) . . ?
C2 C1 C6 119.3(5) . . ?
C2 C1 C9 117.4(5) . . ?
C6 C1 C9 123.1(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 C8 120.7(5) . . ?
C4 C3 C8 119.9(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 C7 123.2(5) . . ?
C5 C6 C7 116.2(5) . . ?
O2 C7 O1 121.7(5) . . ?
O2 C7 C6 121.5(5) . . ?
O1 C7 C6 116.8(5) . . ?
O4 C8 Pb1 53.7(3) . . ?
O4 C8 C3 118.4(5) . . ?
O3 C8 Pb1 68.6(3) . . ?
O3 C8 O4 122.3(6) . . ?
O3 C8 C3 119.3(5) . . ?
C3 C8 Pb1 171.3(4) . . ?
N1 C9 N4 110.7(4) . . ?
N1 C9 C1 127.0(4) . . ?
N4 C9 C1 122.4(4) . . ?
Cd1 O6 H6A 110.9 . . ?
Cd1 O6 H6B 110.8 . . ?
H6A O6 H6B 103.2 . . ?

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 O2 C7 O1 167.0(4) 4_545 . . . ?
Pb1 O2 C7 C6 -11.9(9) 4_545 . . . ?
Pb1 O1 C7 O2 137.0(5) 7_566 . . . ?
Pb1 O1 C7 C6 -44.0(8) 7_566 . . . ?
Pb1 O4 C8 O3 -4.6(6) . . . . ?
Pb1 O4 C8 C3 175.4(4) . . . . ?
Pb1 O3 C8 O4 4.0(5) . . . . ?
Pb1 O3 C8 C3 -176.0(4) . . . . ?
Pb1 N1 N2 Cd1 26.7(5) 4_545 . . . ?
Pb1 N1 N2 N3 -157.7(4) 4_545 . . . ?
Pb1 N1 C9 N4 153.7(4) 4_545 . . . ?
Pb1 N1 C9 C1 -27.1(9) 4_545 . . . ?
Cd1 O1 C7 O2 -34.1(7) 5_666 . . . ?
Cd1 O1 C7 C6 144.8(4) 5_666 . . . ?
Cd1 N2 N3 N4 176.2(4) . . . . ?
N1 N2 N3 N4 1.0(6) . . . . ?
N2 N1 C9 N4 0.1(6) . . . . ?
N2 N1 C9 C1 179.4(5) . . . . ?
N2 N3 N4 C9 -0.8(6) . . . . ?
N3 N4 C9 N1 0.4(7) . . . . ?
N3 N4 C9 C1 -178.9(5) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C1 C2 C3 C8 178.8(5) . . . . ?
C1 C6 C7 O2 -47.1(8) . . . . ?
C1 C6 C7 O1 134.0(5) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
C2 C1 C6 C7 -176.6(5) . . . . ?
C2 C1 C9 N1 -114.6(6) . . . . ?
C2 C1 C9 N4 64.6(7) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C8 O4 8.0(8) . . . . ?
C2 C3 C8 O3 -172.0(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C3 C8 O4 -174.8(5) . . . . ?
C4 C3 C8 O3 5.2(8) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C5 C6 C7 O2 134.6(5) . . . . ?
C5 C6 C7 O1 -44.4(7) . . . . ?
C6 C1 C2 C3 -2.5(8) . . . . ?
C6 C1 C9 N1 70.1(8) . . . . ?
C6 C1 C9 N4 -110.7(6) . . . . ?
C8 C3 C4 C5 -177.1(5) . . . . ?
C9 N1 N2 Cd1 -176.2(4) . . . . ?
C9 N1 N2 N3 -0.7(6) . . . . ?
C9 C1 C2 C3 -178.0(5) . . . . ?
C9 C1 C6 C5 176.9(5) . . . . ?
C9 C1 C6 C7 -1.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
