# 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_bww17261
_database_code_depnum_ccdc_archive 'CCDC 2487478'
loop_
_audit_author_name
_audit_author_address
'Shilin Cao'
;North University of China
China
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_audit_creation_date             2017-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11.7 N O5.35 Pb'
_chemical_formula_sum            'C11 H11.7 N O5.35 Pb'
_chemical_formula_weight         449.49
_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'
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'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.635(2)
_cell_length_b                   6.5838(13)
_cell_length_c                   17.079(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.82(3)
_cell_angle_gamma                90
_cell_volume                     1307.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      1.7511
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    12.916
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10103
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         3.316
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2840
_reflns_number_total             2971
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+8.7383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
3. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
4.a Riding coordinates:
 O5(H5A,H5B)
4.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.65394(2) 0.53021(3) 0.74055(2) 0.01776(9) Uani 1 1 d . U . . .
O1 O 0.8186(4) 0.6367(7) 0.8282(3) 0.0242(10) Uani 1 1 d . U . . .
O2 O 0.7870(4) 0.3098(7) 0.8528(2) 0.0218(9) Uani 1 1 d . U . . .
O3 O 0.5575(4) 0.5776(7) 0.8666(3) 0.0259(10) Uani 1 1 d . U . . .
O4 O 0.6088(4) 0.8603(7) 0.8076(2) 0.0215(9) Uani 1 1 d . U . . .
O6 O 0.4478(5) 0.6086(9) 0.6823(3) 0.0430(13) Uani 1 1 d . U . . .
N1 N 0.3041(6) 0.8272(12) 0.6465(4) 0.0480(16) Uani 1 1 d . U . . .
C1 C 0.9828(6) 0.6640(10) 0.9507(4) 0.0223(13) Uani 1 1 d . U . . .
H1 H 0.9715 0.7777 0.9171 0.027 Uiso 1 1 calc R . . . .
C2 C 0.9221(5) 0.4894(9) 0.9369(3) 0.0170(11) Uani 1 1 d . U . . .
C3 C 0.9386(6) 0.3237(9) 0.9858(4) 0.0215(12) Uani 1 1 d . U . . .
H3 H 0.8965 0.2019 0.9763 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8375(5) 0.4763(9) 0.8678(3) 0.0179(11) Uani 1 1 d . U . . .
C5 C 0.5364(6) 1.1994(10) 1.0085(4) 0.0221(13) Uani 1 1 d . U . . .
H5 H 0.5614 1.3359 1.0149 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5688(6) 1.0904(10) 0.9442(4) 0.0221(12) Uani 1 1 d . U . . .
H6 H 0.6153 1.1521 0.9061 0.026 Uiso 1 1 calc R . . . .
C7 C 0.5334(5) 0.8890(9) 0.9349(3) 0.0172(11) Uani 1 1 d . U . . .
C8 C 0.5687(5) 0.7695(9) 0.8659(3) 0.0184(11) Uani 1 1 d . U . . .
C9 C 0.4010(7) 0.7786(14) 0.6856(4) 0.0391(17) Uani 1 1 d . U . . .
H9 H 0.4366 0.8793 0.7180 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2505(9) 0.6836(19) 0.5911(6) 0.069(3) Uani 1 1 d . U . . .
H10A H 0.1804 0.7440 0.5677 0.104 Uiso 1 1 calc R . . . .
H10B H 0.3042 0.6525 0.5497 0.104 Uiso 1 1 calc R . . . .
H10C H 0.2309 0.5584 0.6186 0.104 Uiso 1 1 calc R . . . .
C11 C 0.2546(9) 1.0272(17) 0.6537(7) 0.066(3) Uani 1 1 d . U . . .
H11A H 0.1840 1.0357 0.6210 0.099 Uiso 1 1 calc R . . . .
H11B H 0.2365 1.0525 0.7085 0.099 Uiso 1 1 calc R . . . .
H11C H 0.3096 1.1292 0.6364 0.099 Uiso 1 1 calc R . . . .
O5 O 0.4952(12) 0.232(2) 0.7777(8) 0.032(5) Uani 0.349(15) 1 d . U P . .
H5A H 0.5430 0.2581 0.7432 0.039 Uiso 0.349(15) 1 d R . P . .
H5B H 0.5059 0.1180 0.7986 0.039 Uiso 0.349(15) 1 d R . 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
Pb1 O1 2.494(4) . ?
Pb1 O2 2.545(4) 2_656 ?
Pb1 O3 2.479(4) . ?
Pb1 O4 2.520(4) . ?
Pb1 O6 2.619(5) . ?
Pb1 C8 2.861(6) . ?
Pb1 H5A 2.2095 . ?
O1 C4 1.270(7) . ?
O2 Pb1 2.545(4) 2_646 ?
O2 C4 1.266(7) . ?
O3 C8 1.270(8) . ?
O4 C8 1.263(7) . ?
O6 C9 1.246(10) . ?
N1 C9 1.331(10) . ?
N1 C10 1.464(12) . ?
N1 C11 1.444(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(8) . ?
C1 C3 1.398(8) 3_767 ?
C2 C3 1.384(8) . ?
C2 C4 1.515(8) . ?
C3 C1 1.398(8) 3_767 ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.376(9) . ?
C5 C7 1.408(8) 3_677 ?
C6 H6 0.9500 . ?
C6 C7 1.396(9) . ?
C7 C5 1.408(8) 3_677 ?
C7 C8 1.485(8) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O5 H5A 0.8401 . ?
O5 H5B 0.8401 . ?

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 87.44(14) . 2_656 ?
O1 Pb1 O4 69.61(14) . . ?
O1 Pb1 O6 148.15(17) . . ?
O1 Pb1 C8 70.95(16) . . ?
O1 Pb1 H5A 130.8 . . ?
O2 Pb1 O6 83.19(16) 2_656 . ?
O2 Pb1 C8 100.23(16) 2_656 . ?
O2 Pb1 H5A 140.3 2_656 . ?
O3 Pb1 O1 78.66(16) . . ?
O3 Pb1 O2 126.30(14) . 2_656 ?
O3 Pb1 O4 52.41(14) . . ?
O3 Pb1 O6 82.59(17) . . ?
O3 Pb1 C8 26.29(16) . . ?
O3 Pb1 H5A 78.7 . . ?
O4 Pb1 O2 74.05(13) . 2_656 ?
O4 Pb1 O6 78.54(17) . . ?
O4 Pb1 C8 26.19(15) . . ?
O4 Pb1 H5A 124.0 . . ?
O6 Pb1 C8 80.85(18) . . ?
O6 Pb1 H5A 68.8 . . ?
C8 Pb1 H5A 102.4 . . ?
C4 O1 Pb1 101.7(4) . . ?
C4 O2 Pb1 128.3(4) . 2_646 ?
C8 O3 Pb1 93.9(4) . . ?
C8 O4 Pb1 92.1(3) . . ?
C9 O6 Pb1 123.7(5) . . ?
C9 N1 C10 120.4(8) . . ?
C9 N1 C11 120.7(8) . . ?
C11 N1 C10 118.7(8) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C3 120.3(6) . 3_767 ?
C3 C1 H1 119.8 3_767 . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 C4 120.2(5) . . ?
C3 C2 C4 120.0(5) . . ?
C1 C3 H3 120.1 3_767 . ?
C2 C3 C1 119.8(6) . 3_767 ?
C2 C3 H3 120.1 . . ?
O1 C4 C2 117.7(5) . . ?
O2 C4 O1 122.7(5) . . ?
O2 C4 C2 119.5(5) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C7 120.8(6) . 3_677 ?
C7 C5 H5 119.6 3_677 . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C7 C8 120.4(5) 3_677 . ?
C6 C7 C5 119.3(5) . 3_677 ?
C6 C7 C8 120.3(5) . . ?
O3 C8 Pb1 59.9(3) . . ?
O3 C8 C7 119.2(5) . . ?
O4 C8 Pb1 61.7(3) . . ?
O4 C8 O3 121.3(5) . . ?
O4 C8 C7 119.5(5) . . ?
C7 C8 Pb1 175.2(4) . . ?
O6 C9 N1 123.8(8) . . ?
O6 C9 H9 118.1 . . ?
N1 C9 H9 118.1 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H5A O5 H5B 112.8 . . ?

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 C4 O2 7.1(7) . . . . ?
Pb1 O1 C4 C2 -171.3(4) . . . . ?
Pb1 O2 C4 O1 88.1(7) 2_646 . . . ?
Pb1 O2 C4 C2 -93.6(6) 2_646 . . . ?
Pb1 O3 C8 O4 5.8(6) . . . . ?
Pb1 O3 C8 C7 -174.6(5) . . . . ?
Pb1 O4 C8 O3 -5.7(6) . . . . ?
Pb1 O4 C8 C7 174.7(5) . . . . ?
Pb1 O6 C9 N1 169.8(6) . . . . ?
C1 C2 C3 C1 0.1(11) . . . 3_767 ?
C1 C2 C4 O1 -5.8(9) . . . . ?
C1 C2 C4 O2 175.7(6) . . . . ?
C3 C1 C2 C3 -0.1(11) 3_767 . . . ?
C3 C1 C2 C4 -179.6(6) 3_767 . . . ?
C3 C2 C4 O1 174.6(6) . . . . ?
C3 C2 C4 O2 -3.8(9) . . . . ?
C4 C2 C3 C1 179.6(6) . . . 3_767 ?
C5 C6 C7 C5 0.6(10) . . . 3_677 ?
C5 C6 C7 C8 -179.5(6) . . . . ?
C5 C7 C8 O3 -15.3(9) 3_677 . . . ?
C5 C7 C8 O4 164.4(6) 3_677 . . . ?
C6 C7 C8 O3 164.8(6) . . . . ?
C6 C7 C8 O4 -15.5(9) . . . . ?
C7 C5 C6 C7 -0.7(11) 3_677 . . . ?
C10 N1 C9 O6 -4.9(13) . . . . ?
C11 N1 C9 O6 179.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
