# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AMAG35_R3_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2356409'
loop_
_audit_author_name
_audit_author_address
'Abdul Malik Puthan Peedikakkal'
;King Fahd University of Petroleum and Minerals
Saudi Arabia
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H8 O4 Zn'
_chemical_formula_weight         245.52

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.2667(5)
_cell_length_b                   9.0284(4)
_cell_length_c                   9.2720(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.830(2)
_cell_angle_gamma                90
_cell_volume                     897.85(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.9491
_cell_measurement_theta_max      29.6746

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.717
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24073
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2634
_reflns_number_gt                2121
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2634
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.46126(3) 0.23451(4) 0.73423(3) 0.02493(14) Uani 1 1 d . . . . .
O1 O 0.54815(17) 0.5155(2) 0.7735(2) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.63032(18) 0.2987(2) 0.7572(2) 0.0272(4) Uani 1 1 d . . . . .
O3 O 0.5788(2) 0.7413(2) 0.5738(2) 0.0352(5) Uani 1 1 d . . . . .
O4 O 0.68459(18) 0.6839(2) 0.4198(2) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.6398(2) 0.4382(3) 0.7689(3) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.7671(2) 0.5064(3) 0.7908(3) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.794136 0.547982 0.893345 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6743(2) 0.6864(3) 0.5507(3) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.8689(3) 0.3920(3) 0.7824(3) 0.0292(6) Uani 1 1 d . . . . .
H3 H 0.892082 0.318697 0.864246 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7846(2) 0.6330(3) 0.6806(3) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.817291 0.719692 0.743927 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8436(3) 0.4371(4) 0.5318(4) 0.0349(6) Uani 1 1 d . . . . .
H8 H 0.826416 0.430063 0.427383 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8287(3) 0.3300(3) 0.6235(4) 0.0353(6) Uani 1 1 d . . . . .
H7 H 0.799116 0.234846 0.594980 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8930(2) 0.5714(3) 0.6273(3) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.936040 0.644071 0.582559 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9730(2) 0.4976(4) 0.7737(4) 0.0347(6) Uani 1 1 d . . . . .
H4A H 0.998275 0.565627 0.858545 0.042 Uiso 1 1 calc R U . . .
H4B H 1.044974 0.446295 0.761505 0.042 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
Zn1 O2 1.9394(19) . ?
Zn1 O4 1.9610(18) 3_666 ?
Zn1 O3 1.967(2) 2_646 ?
Zn1 O1 1.980(2) 2_646 ?
O1 C1 1.258(3) . ?
O2 C1 1.266(3) . ?
O3 C9 1.261(3) . ?
O4 C9 1.254(3) . ?
C1 C2 1.516(3) . ?
C2 C3 1.563(3) . ?
C2 C6 1.585(3) . ?
C9 C6 1.520(3) . ?
C3 C7 1.511(4) . ?
C3 C4 1.533(4) . ?
C6 C5 1.555(4) . ?
C8 C7 1.331(4) . ?
C8 C5 1.504(4) . ?
C5 C4 1.533(4) . ?

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 Zn1 O4 122.92(8) . 3_666 ?
O2 Zn1 O3 112.41(9) . 2_646 ?
O4 Zn1 O3 105.92(9) 3_666 2_646 ?
O2 Zn1 O1 110.02(8) . 2_646 ?
O4 Zn1 O1 108.96(9) 3_666 2_646 ?
O3 Zn1 O1 92.26(9) 2_646 2_646 ?
C1 O1 Zn1 126.02(17) . 2_656 ?
C1 O2 Zn1 111.17(17) . . ?
C9 O3 Zn1 125.84(18) . 2_656 ?
C9 O4 Zn1 113.13(17) . 3_666 ?
O1 C1 O2 120.4(2) . . ?
O1 C1 C2 121.5(2) . . ?
O2 C1 C2 117.9(2) . . ?
C1 C2 C3 113.8(2) . . ?
C1 C2 C6 120.39(19) . . ?
C3 C2 C6 101.93(18) . . ?
O4 C9 O3 120.5(2) . . ?
O4 C9 C6 117.8(2) . . ?
O3 C9 C6 121.5(2) . . ?
C7 C3 C4 100.6(2) . . ?
C7 C3 C2 106.7(2) . . ?
C4 C3 C2 100.2(2) . . ?
C9 C6 C5 113.1(2) . . ?
C9 C6 C2 120.4(2) . . ?
C5 C6 C2 102.23(19) . . ?
C7 C8 C5 107.8(3) . . ?
C8 C7 C3 107.2(3) . . ?
C8 C5 C4 100.5(2) . . ?
C8 C5 C6 106.8(2) . . ?
C4 C5 C6 100.4(2) . . ?
C5 C4 C3 93.8(2) . . ?

_refine_diff_density_max         1.339
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.281



####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 2356413'
loop_
_audit_author_name
_audit_author_address
'Abdul Malik Abdul Malik Peedikakkal'
;King Fahd University of Petroleum and Minerals
Saudi Arabia
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H8 O4 Pb'
_chemical_formula_weight         387.34

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

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

_cell_length_a                   8.7725(6)
_cell_length_b                   23.311(2)
_cell_length_c                   8.6198(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1762.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.481
_cell_measurement_theta_max      28.399

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.919
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    19.124
_shelx_estimated_absorpt_T_min   0.162
_shelx_estimated_absorpt_T_max   0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37026
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2240
_reflns_number_gt                1810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+29.5647P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2240
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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 0.44181(4) 0.26391(2) 0.47121(6) 0.02152(14) Uani 1 1 d . . . . .
O1 O 0.5746(12) 0.3213(5) 0.6838(13) 0.035(3) Uani 1 1 d . . . . .
O2 O 0.6889(9) 0.3173(4) 0.456(2) 0.029(3) Uani 1 1 d . . . . .
O3 O 0.9199(10) 0.3252(4) 0.974(3) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.9140(12) 0.2851(5) 0.7432(12) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.6704(15) 0.3392(6) 0.5915(16) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.7602(14) 0.3932(5) 0.6280(15) 0.019(3) Uani 1 1 d . . . . .
H2 H 0.809353 0.406244 0.532178 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8849(14) 0.3878(6) 0.7557(15) 0.018(2) Uani 1 1 d . . . . .
H3 H 0.982254 0.397792 0.706792 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9041(14) 0.3291(5) 0.8250(16) 0.019(3) Uani 1 1 d . . . . .
C5 C 0.8474(17) 0.4363(5) 0.8702(17) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.930802 0.447834 0.939146 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7008(16) 0.4203(5) 0.949(2) 0.031(4) Uani 1 1 d . . . . .
H6 H 0.690012 0.409485 1.052493 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5916(15) 0.4243(6) 0.8476(18) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.489055 0.416501 0.864790 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6627(15) 0.4442(5) 0.6947(17) 0.024(3) Uani 1 1 d . . . . .
H8 H 0.593129 0.462760 0.621252 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7920(16) 0.4819(6) 0.758(2) 0.032(3) Uani 1 1 d . . . . .
H9A H 0.867121 0.491787 0.680092 0.038 Uiso 1 1 calc R U . . .
H9B H 0.755336 0.516158 0.809973 0.038 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 O3 2.405(8) 6_654 ?
Pb1 O2 2.503(8) . ?
Pb1 O1 2.551(11) . ?
Pb1 O4 2.602(10) 6_654 ?
Pb1 O4 2.619(10) 3_455 ?
Pb1 C4 2.849(13) 6_654 ?
Pb1 C1 2.860(14) . ?
O1 C1 1.231(18) . ?
O2 C1 1.29(2) . ?
O3 C4 1.30(3) . ?
O4 C4 1.247(16) . ?
C1 C2 1.517(19) . ?
C2 C3 1.557(18) . ?
C2 C8 1.574(18) . ?
C3 C4 1.504(18) . ?
C3 C5 1.535(18) . ?
C5 C6 1.50(2) . ?
C5 C9 1.517(19) . ?
C6 C7 1.30(2) . ?
C7 C8 1.53(2) . ?
C8 C9 1.536(19) . ?

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
O3 Pb1 O2 89.6(3) 6_654 . ?
O3 Pb1 O1 102.4(5) 6_654 . ?
O2 Pb1 O1 51.8(4) . . ?
O3 Pb1 O4 52.0(6) 6_654 6_654 ?
O2 Pb1 O4 75.9(4) . 6_654 ?
O1 Pb1 O4 123.4(3) . 6_654 ?
O3 Pb1 O4 70.2(6) 6_654 3_455 ?
O2 Pb1 O4 110.2(4) . 3_455 ?
O1 Pb1 O4 68.2(3) . 3_455 ?
O4 Pb1 O4 122.0(4) 6_654 3_455 ?
O3 Pb1 C4 26.9(6) 6_654 6_654 ?
O2 Pb1 C4 86.8(4) . 6_654 ?
O1 Pb1 C4 120.0(4) . 6_654 ?
O4 Pb1 C4 26.0(3) 6_654 6_654 ?
O4 Pb1 C4 96.2(3) 3_455 6_654 ?
O3 Pb1 C1 99.9(4) 6_654 . ?
O2 Pb1 C1 26.7(4) . . ?
O1 Pb1 C1 25.5(4) . . ?
O4 Pb1 C1 101.7(4) 6_654 . ?
O4 Pb1 C1 90.5(4) 3_455 . ?
C4 Pb1 C1 107.2(4) 6_654 . ?
C1 O1 Pb1 91.4(9) . . ?
C1 O2 Pb1 92.3(9) . . ?
C4 O3 Pb1 96.0(10) . 6_655 ?
C4 O4 Pb1 88.1(8) . 6_655 ?
C4 O4 Pb1 150.6(9) . 3 ?
Pb1 O4 Pb1 116.0(4) 6_655 3 ?
O1 C1 O2 122.6(13) . . ?
O1 C1 C2 120.2(13) . . ?
O2 C1 C2 116.9(12) . . ?
O1 C1 Pb1 63.1(8) . . ?
O2 C1 Pb1 61.0(7) . . ?
C2 C1 Pb1 161.5(9) . . ?
C1 C2 C3 116.5(11) . . ?
C1 C2 C8 114.8(10) . . ?
C3 C2 C8 100.6(10) . . ?
C4 C3 C5 116.0(11) . . ?
C4 C3 C2 115.6(11) . . ?
C5 C3 C2 104.2(10) . . ?
O4 C4 O3 119.7(12) . . ?
O4 C4 C3 122.1(12) . . ?
O3 C4 C3 118.1(11) . . ?
O4 C4 Pb1 65.9(7) . 6_655 ?
O3 C4 Pb1 57.1(6) . 6_655 ?
C3 C4 Pb1 157.2(8) . 6_655 ?
C6 C5 C9 100.8(12) . . ?
C6 C5 C3 107.0(11) . . ?
C9 C5 C3 100.1(11) . . ?
C7 C6 C5 107.9(16) . . ?
C6 C7 C8 107.6(13) . . ?
C7 C8 C9 99.6(12) . . ?
C7 C8 C2 107.9(10) . . ?
C9 C8 C2 99.3(11) . . ?
C5 C9 C8 93.6(10) . . ?

_refine_diff_density_max         2.448
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.264



