# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SA_RZ_8
_database_code_depnum_ccdc_archive 'CCDC 2536671'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2026-03-10 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_date             2025-02-19T10:10:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H23 N8 Pb S2, Cl O4'
_chemical_formula_sum            'C18 H23 Cl N8 O4 Pb S2'
_chemical_formula_weight         722.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4182(10)
_cell_length_b                   10.9215(10)
_cell_length_c                   12.9047(12)
_cell_angle_alpha                78.837(4)
_cell_angle_beta                 69.941(4)
_cell_angle_gamma                61.540(4)
_cell_volume                     1211.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      32.08
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.862
_shelx_estimated_absorpt_T_min   0.297
_shelx_estimated_absorpt_T_max   0.811

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.025853
_diffrn_orient_matrix_ub_12      -0.055465
_diffrn_orient_matrix_ub_13      0.067529
_diffrn_orient_matrix_ub_21      0.10454
_diffrn_orient_matrix_ub_22      -0.005119
_diffrn_orient_matrix_ub_23      -0.029452
_diffrn_orient_matrix_ub_31      -0.03773
_diffrn_orient_matrix_ub_32      0.088085
_diffrn_orient_matrix_ub_33      0.037243
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_number            48194
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         32.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             8509
_reflns_number_gt                8158
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00160(18)
_refine_ls_number_reflns         8509
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.021
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.6904(2) 0.3056(2) 0.86548(15) 0.0085(3) Uani 1 1 d . . . . .
C2 C 0.9689(2) 0.1706(2) 0.8273(2) 0.0186(4) Uani 1 1 d . . . . .
H2A H 0.989286 0.238893 0.771328 0.028 Uiso 1 1 calc R U . . .
H2B H 1.044435 0.076247 0.803186 0.028 Uiso 1 1 calc R U . . .
H2C H 0.975651 0.185358 0.897396 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4234(2) 0.1929(2) 0.89228(16) 0.0094(3) Uani 1 1 d . . . . .
C4 C 0.2726(2) 0.3175(2) 0.92955(19) 0.0162(4) Uani 1 1 d . . . . .
H4A H 0.278681 0.370088 0.979765 0.024 Uiso 1 1 calc R U . . .
H4B H 0.193371 0.286674 0.967978 0.024 Uiso 1 1 calc R U . . .
H4C H 0.247202 0.377226 0.865246 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4302(2) 0.0573(2) 0.88205(15) 0.0089(3) Uani 1 1 d . . . . .
C6 C 0.5684(2) -0.0564(2) 0.83555(17) 0.0117(3) Uani 1 1 d . . . . .
H6A H 0.661071 -0.048106 0.811511 0.014 Uiso 1 1 calc R U . . .
C7 C 0.5696(2) -0.1804(2) 0.82481(17) 0.0126(4) Uani 1 1 d . . . . .
H7 H 0.664551 -0.256447 0.793898 0.015 Uiso 1 1 calc R U . . .
C8 C 0.2990(2) 0.0364(2) 0.91697(16) 0.0105(3) Uani 1 1 d . . . . .
H8 H 0.202771 0.109079 0.950935 0.013 Uiso 1 1 calc R U . . .
C9 C 0.3104(2) -0.0908(2) 0.90175(16) 0.0114(3) Uani 1 1 d . . . . .
H9 H 0.219541 -0.102064 0.925007 0.014 Uiso 1 1 calc R U . . .
C10 C 0.5587(2) 0.3939(2) 0.62164(15) 0.0104(3) Uani 1 1 d . . . . .
C11 C 0.8337(2) 0.2359(2) 0.56505(18) 0.0150(4) Uani 1 1 d . . . . .
H11A H 0.878484 0.24279 0.485116 0.022 Uiso 1 1 calc R U . . .
H11B H 0.887015 0.140345 0.592229 0.022 Uiso 1 1 calc R U . . .
H11C H 0.844032 0.300154 0.601598 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2711(2) 0.3182(2) 0.61559(16) 0.0111(3) Uani 1 1 d . . . . .
C13 C 0.1288(2) 0.4541(2) 0.6335(2) 0.0168(4) Uani 1 1 d . . . . .
H13A H 0.106492 0.489816 0.70483 0.025 Uiso 1 1 calc R U . . .
H13B H 0.043181 0.43958 0.63286 0.025 Uiso 1 1 calc R U . . .
H13C H 0.143734 0.52164 0.57433 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2721(2) 0.1974(2) 0.57897(16) 0.0109(3) Uani 1 1 d . . . . .
C15 C 0.3447(2) 0.0621(2) 0.62036(16) 0.0125(3) Uani 1 1 d . . . . .
H15 H 0.392239 0.044856 0.676134 0.015 Uiso 1 1 calc R U . . .
C16 C 0.3462(2) -0.0468(2) 0.57878(18) 0.0159(4) Uani 1 1 d . . . . .
H16 H 0.39342 -0.138155 0.608944 0.019 Uiso 1 1 calc R U . . .
C17 C 0.2038(2) 0.2161(2) 0.49762(18) 0.0149(4) Uani 1 1 d . . . . .
H17 H 0.150081 0.306857 0.469052 0.018 Uiso 1 1 calc R U . . .
C18 C 0.2157(2) 0.0995(2) 0.45890(18) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.172435 0.112854 0.401309 0.02 Uiso 1 1 calc R U . . .
Cl1 Cl 0.02731(5) 0.78630(5) 0.78519(4) 0.01303(9) Uani 1 1 d . . . . .
N1 N 0.55171(19) 0.31785(17) 0.87948(14) 0.0099(3) Uani 1 1 d . . . . .
N3 N 0.55516(19) 0.19274(17) 0.86878(13) 0.0092(3) Uani 1 1 d . . . . .
N4 N 0.4414(2) -0.19843(18) 0.85634(14) 0.0117(3) Uani 1 1 d . . . . .
N7 N 0.4008(2) 0.29648(18) 0.62280(14) 0.0111(3) Uani 1 1 d . . . . .
N8 N 0.2847(2) -0.0297(2) 0.49844(16) 0.0166(3) Uani 1 1 d . . . . .
O1 O -0.0613(2) 0.7107(2) 0.80903(17) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.17854(17) 0.70714(17) 0.71301(13) 0.0177(3) Uani 1 1 d . . . . .
O3 O -0.0475(2) 0.91813(18) 0.73144(15) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.0411(2) 0.8106(2) 0.88610(14) 0.0259(4) Uani 1 1 d . . . . .
Pb1 Pb 0.40801(2) 0.57822(2) 0.86003(2) 0.00812(3) Uani 1 1 d . . . . .
S1 S 0.69608(5) 0.45731(5) 0.88232(4) 0.01014(8) Uani 1 1 d . . . . .
S2 S 0.57962(6) 0.53626(5) 0.63440(4) 0.01195(9) Uani 1 1 d . . . . .
N2 N 0.81730(19) 0.18710(19) 0.84198(15) 0.0121(3) Uani 1 1 d . . . . .
H2 H 0.810(3) 0.118(3) 0.831(2) 0.014 Uiso 1 1 d . U . . .
N5 N 0.4138(2) 0.40726(19) 0.64556(14) 0.0117(3) Uani 1 1 d . . . . .
H5 H 0.347(3) 0.485(3) 0.647(2) 0.014 Uiso 1 1 d . U . . .
N6 N 0.6728(2) 0.27233(19) 0.58912(14) 0.0126(3) Uani 1 1 d . . . . .
H6 H 0.647(3) 0.210(3) 0.574(2) 0.015 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N2 1.327(3) . ?
C1 N1 1.336(2) . ?
C1 S1 1.743(2) . ?
C2 N2 1.449(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 N3 1.299(2) . ?
C3 C5 1.479(3) . ?
C3 C4 1.500(3) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C8 1.398(2) . ?
C5 C6 1.402(3) . ?
C6 C7 1.382(3) . ?
C6 H6A 0.95 . ?
C7 N4 1.355(2) . ?
C7 H7 0.95 . ?
C8 C9 1.384(3) . ?
C8 H8 0.95 . ?
C9 N4 1.333(3) . ?
C9 H9 0.95 . ?
C10 N6 1.312(3) . ?
C10 N5 1.371(2) . ?
C10 S2 1.715(2) . ?
C11 N6 1.456(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N7 1.289(3) . ?
C12 C14 1.480(3) . ?
C12 C13 1.502(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C17 1.393(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.95 . ?
C16 N8 1.337(3) . ?
C16 H16 0.95 . ?
C17 C18 1.393(3) . ?
C17 H17 0.95 . ?
C18 N8 1.332(3) . ?
C18 H18 0.95 . ?
Cl1 O1 1.4359(18) . ?
Cl1 O3 1.4410(17) . ?
Cl1 O4 1.4439(18) . ?
Cl1 O2 1.4506(16) . ?
N1 N3 1.382(2) . ?
N1 Pb1 2.5129(17) . ?
N4 Pb1 2.6124(17) 1_545 ?
N7 N5 1.375(2) . ?
Pb1 S1 2.7388(6) . ?
Pb1 S2 2.8371(6) . ?
N2 H2 0.84(3) . ?
N5 H5 0.80(3) . ?
N6 H6 0.92(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
N2 C1 N1 123.71(18) . . ?
N2 C1 S1 120.81(15) . . ?
N1 C1 S1 115.47(14) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 C5 115.01(17) . . ?
N3 C3 C4 124.51(18) . . ?
C5 C3 C4 120.47(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C6 116.72(18) . . ?
C8 C5 C3 121.76(18) . . ?
C6 C5 C3 121.51(17) . . ?
C7 C6 C5 119.82(18) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
N4 C7 C6 122.99(19) . . ?
N4 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C9 C8 C5 119.60(18) . . ?
C9 C8 H8 120.2 . . ?
C5 C8 H8 120.2 . . ?
N4 C9 C8 123.79(17) . . ?
N4 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N6 C10 N5 117.42(18) . . ?
N6 C10 S2 124.17(15) . . ?
N5 C10 S2 118.41(15) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 C14 114.40(18) . . ?
N7 C12 C13 125.91(19) . . ?
C14 C12 C13 119.56(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 117.8(2) . . ?
C17 C14 C12 119.91(18) . . ?
C15 C14 C12 122.20(18) . . ?
C16 C15 C14 118.95(19) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N8 C16 C15 123.4(2) . . ?
N8 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C14 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C14 C17 H17 120.6 . . ?
N8 C18 C17 123.4(2) . . ?
N8 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
O1 Cl1 O3 109.05(12) . . ?
O1 Cl1 O4 110.12(12) . . ?
O3 Cl1 O4 109.32(11) . . ?
O1 Cl1 O2 109.86(11) . . ?
O3 Cl1 O2 109.40(10) . . ?
O4 Cl1 O2 109.06(10) . . ?
C1 N1 N3 112.37(16) . . ?
C1 N1 Pb1 99.77(11) . . ?
N3 N1 Pb1 144.37(12) . . ?
C3 N3 N1 116.04(17) . . ?
C9 N4 C7 117.05(18) . . ?
C9 N4 Pb1 112.48(12) . 1_545 ?
C7 N4 Pb1 130.21(14) . 1_545 ?
C12 N7 N5 118.16(18) . . ?
C18 N8 C16 117.5(2) . . ?
N1 Pb1 N4 139.73(5) . 1_565 ?
N1 Pb1 S1 59.48(4) . . ?
N4 Pb1 S1 80.26(4) 1_565 . ?
N1 Pb1 S2 84.05(4) . . ?
N4 Pb1 S2 90.80(4) 1_565 . ?
S1 Pb1 S2 80.737(16) . . ?
C1 S1 Pb1 82.18(6) . . ?
C10 S2 Pb1 96.29(6) . . ?
C1 N2 C2 124.87(18) . . ?
C1 N2 H2 118(2) . . ?
C2 N2 H2 117(2) . . ?
C10 N5 N7 116.99(17) . . ?
C10 N5 H5 117(2) . . ?
N7 N5 H5 121(2) . . ?
C10 N6 C11 125.53(18) . . ?
C10 N6 H6 115.2(19) . . ?
C11 N6 H6 118.9(18) . . ?

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
N3 C3 C5 C8 172.23(18) . . . . ?
C4 C3 C5 C8 -6.6(3) . . . . ?
N3 C3 C5 C6 -8.5(3) . . . . ?
C4 C3 C5 C6 172.61(19) . . . . ?
C8 C5 C6 C7 0.9(3) . . . . ?
C3 C5 C6 C7 -178.34(18) . . . . ?
C5 C6 C7 N4 0.7(3) . . . . ?
C6 C5 C8 C9 -1.8(3) . . . . ?
C3 C5 C8 C9 177.51(18) . . . . ?
C5 C8 C9 N4 1.0(3) . . . . ?
N7 C12 C14 C17 -133.9(2) . . . . ?
C13 C12 C14 C17 42.2(3) . . . . ?
N7 C12 C14 C15 43.7(3) . . . . ?
C13 C12 C14 C15 -140.2(2) . . . . ?
C17 C14 C15 C16 0.3(3) . . . . ?
C12 C14 C15 C16 -177.36(18) . . . . ?
C14 C15 C16 N8 1.7(3) . . . . ?
C15 C14 C17 C18 -2.3(3) . . . . ?
C12 C14 C17 C18 175.45(18) . . . . ?
C14 C17 C18 N8 2.5(3) . . . . ?
N2 C1 N1 N3 1.1(3) . . . . ?
S1 C1 N1 N3 -177.86(12) . . . . ?
N2 C1 N1 Pb1 -163.17(16) . . . . ?
S1 C1 N1 Pb1 17.82(14) . . . . ?
C5 C3 N3 N1 -178.99(15) . . . . ?
C4 C3 N3 N1 -0.2(3) . . . . ?
C1 N1 N3 C3 173.25(17) . . . . ?
Pb1 N1 N3 C3 -34.0(3) . . . . ?
C8 C9 N4 C7 0.6(3) . . . . ?
C8 C9 N4 Pb1 175.32(15) . . . 1_545 ?
C6 C7 N4 C9 -1.5(3) . . . . ?
C6 C7 N4 Pb1 -175.08(15) . . . 1_545 ?
C14 C12 N7 N5 173.64(16) . . . . ?
C13 C12 N7 N5 -2.1(3) . . . . ?
C17 C18 N8 C16 -0.6(3) . . . . ?
C15 C16 N8 C18 -1.6(3) . . . . ?
N2 C1 S1 Pb1 164.74(16) . . . . ?
N1 C1 S1 Pb1 -16.22(13) . . . . ?
N6 C10 S2 Pb1 -123.22(17) . . . . ?
N5 C10 S2 Pb1 57.54(15) . . . . ?
N1 C1 N2 C2 -179.46(19) . . . . ?
S1 C1 N2 C2 -0.5(3) . . . . ?
N6 C10 N5 N7 -6.4(3) . . . . ?
S2 C10 N5 N7 172.92(13) . . . . ?
C12 N7 N5 C10 -161.52(18) . . . . ?
N5 C10 N6 C11 -176.95(18) . . . . ?
S2 C10 N6 C11 3.8(3) . . . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2536672'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2026-04-09 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_date             2026-04-02T14:37:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H22 N6 O6 Pb2, C2 H6 O S, 2(H2 O)'
_chemical_formula_sum            'C30 H32 N6 O9 Pb2 S'
_chemical_formula_weight         1067.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   11.4145(3)
_cell_length_b                   15.5121(5)
_cell_length_c                   18.7691(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.922(2)
_cell_angle_gamma                90
_cell_volume                     3263.11(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14569
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  0.824
_shelx_estimated_absorpt_T_min   0.68
_shelx_estimated_absorpt_T_max   0.95

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.083973
_diffrn_orient_matrix_ub_12      -0.010078
_diffrn_orient_matrix_ub_13      -0.006291
_diffrn_orient_matrix_ub_21      0.027072
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      0.053887
_diffrn_orient_matrix_ub_31      -0.013292
_diffrn_orient_matrix_ub_32      -0.063673
_diffrn_orient_matrix_ub_33      0.000996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            11602
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.716
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5968
_reflns_number_gt                4451
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5968
_refine_ls_number_parameters     444
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.194

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 0.006 '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'

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 0.11818(2) 0.49608(2) 0.18477(2) 0.01389(9) Uani 1 1 d . . . . .
Pb2 Pb 0.51094(2) 0.88462(2) 0.49769(2) 0.01462(9) Uani 1 1 d . . . . .
N1 N 0.3455(5) 0.2391(4) 0.4786(3) 0.0201(13) Uani 1 1 d . . . . .
N2 N 0.3146(5) 0.3598(4) 0.2803(3) 0.0199(13) Uani 1 1 d . . . . .
N3 N 0.2935(5) 0.3996(3) 0.2106(3) 0.0177(13) Uani 1 1 d . . . . .
N4 N 0.2758(5) 0.6112(3) 0.2128(3) 0.0156(13) Uani 1 1 d . . . . .
N5 N 0.3442(5) 0.7266(3) 0.4170(3) 0.0156(13) Uani 1 1 d . . . . .
N6 N 0.3717(5) 0.7679(3) 0.4859(3) 0.0162(13) Uani 1 1 d . . . . .
O1 O 0.1782(4) 0.4590(3) 0.3110(2) 0.0224(11) Uani 1 1 d . . . . .
O2 O 0.1898(4) 0.4838(3) 0.0740(2) 0.0186(11) Uani 1 1 d . . . . .
O3 O 0.2171(4) 0.5225(3) -0.0571(2) 0.0227(12) Uani 1 1 d . . . . .
O4 O 0.4716(4) 0.8243(3) 0.3770(2) 0.0198(11) Uani 1 1 d . . . . .
O5 O 0.4836(4) 0.8617(3) 0.6172(2) 0.0205(11) Uani 1 1 d . . . . .
O6 O 0.5006(4) 0.8782(3) 0.7595(2) 0.0292(12) Uani 1 1 d . . . . .
C1 C 0.2666(6) 0.2573(4) 0.5196(4) 0.0199(16) Uani 1 1 d . . . . .
H1 H 0.269783 0.225795 0.56332 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1798(6) 0.3197(5) 0.5023(3) 0.0243(17) Uani 1 1 d . . . . .
H2 H 0.124003 0.330287 0.53294 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1761(6) 0.3664(5) 0.4394(4) 0.0260(17) Uani 1 1 d . . . . .
H3 H 0.118211 0.410617 0.426933 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2562(6) 0.3493(5) 0.3943(4) 0.0225(17) Uani 1 1 d . . . . .
C5 C 0.3406(6) 0.2844(4) 0.4164(4) 0.0170(15) Uani 1 1 d . . . . .
H5 H 0.396869 0.271636 0.386549 0.02 Uiso 1 1 calc R U . . .
C6 C 0.2498(6) 0.3946(4) 0.3229(4) 0.0184(15) Uani 1 1 d . . . . .
C7 C 0.3634(6) 0.3700(4) 0.1705(4) 0.0189(16) Uani 1 1 d . . . . .
H7 H 0.419284 0.327631 0.191911 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3671(6) 0.3939(4) 0.0950(3) 0.0174(15) Uani 1 1 d . . . . .
C9 C 0.2841(6) 0.4486(4) 0.0520(4) 0.0163(15) Uani 1 1 d . . . . .
C10 C 0.2998(6) 0.4660(4) -0.0192(4) 0.0176(16) Uani 1 1 d . . . . .
C11 C 0.3920(6) 0.4285(4) -0.0466(3) 0.0207(16) Uani 1 1 d . . . . .
H11 H 0.401147 0.440998 -0.094753 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4711(6) 0.3727(5) -0.0043(3) 0.0222(16) Uani 1 1 d . . . . .
H12 H 0.532954 0.345898 -0.023721 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4594(6) 0.3565(4) 0.0654(3) 0.0209(16) Uani 1 1 d . . . . .
H13 H 0.514744 0.319257 0.094595 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2239(6) 0.5374(5) -0.1310(3) 0.0206(16) Uani 1 1 d . . . . .
H14A H 0.300757 0.564217 -0.133613 0.031 Uiso 1 1 calc R U . . .
H14B H 0.158976 0.575889 -0.152979 0.031 Uiso 1 1 calc R U . . .
H14C H 0.216798 0.48248 -0.157182 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3472(6) 0.6307(4) 0.1665(4) 0.0211(16) Uani 1 1 d . . . . .
H15 H 0.335992 0.601558 0.121196 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4357(6) 0.6909(5) 0.1816(4) 0.0280(18) Uani 1 1 d . . . . .
H16 H 0.48482 0.702903 0.147228 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4537(6) 0.7341(5) 0.2466(4) 0.0265(18) Uani 1 1 d . . . . .
H17 H 0.513552 0.777215 0.257268 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3817(6) 0.7132(4) 0.2971(4) 0.0176(16) Uani 1 1 d . . . . .
C19 C 0.2937(6) 0.6518(4) 0.2773(4) 0.0204(16) Uani 1 1 d . . . . .
H19 H 0.243839 0.637557 0.310802 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4010(5) 0.7579(4) 0.3692(4) 0.0149(15) Uani 1 1 d . . . . .
C21 C 0.3107(6) 0.7380(4) 0.5320(4) 0.0188(16) Uani 1 1 d . . . . .
H21 H 0.249263 0.698177 0.513279 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3248(6) 0.7581(4) 0.6092(4) 0.0195(16) Uani 1 1 d . . . . .
C23 C 0.4090(6) 0.8151(4) 0.6471(3) 0.0159(15) Uani 1 1 d . . . . .
C24 C 0.4138(6) 0.8223(5) 0.7237(4) 0.0226(17) Uani 1 1 d . . . . .
C25 C 0.3380(6) 0.7760(5) 0.7576(4) 0.0223(16) Uani 1 1 d . . . . .
H25 H 0.342366 0.782134 0.808348 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2546(6) 0.7198(5) 0.7182(4) 0.0266(18) Uani 1 1 d . . . . .
H26 H 0.20251 0.687519 0.741887 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2488(6) 0.7120(5) 0.6457(4) 0.0211(16) Uani 1 1 d . . . . .
H27 H 0.191401 0.674157 0.618897 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5079(8) 0.8864(6) 0.8363(4) 0.049(3) Uani 1 1 d . . . . .
H28A H 0.428192 0.897648 0.846555 0.074 Uiso 1 1 calc R U . . .
H28B H 0.561111 0.934301 0.854616 0.074 Uiso 1 1 calc R U . . .
H28C H 0.539273 0.832835 0.86033 0.074 Uiso 1 1 calc R U . . .
O10 O -0.0706(10) 0.4252(8) 0.2926(6) 0.052(3) Uani 0.5 1 d . . P . .
H10O H -0.114888 0.458941 0.308662 0.079 Uiso 0.5 1 d R U P . .
H10P H -0.003915 0.440607 0.307822 0.079 Uiso 0.5 1 d R U P . .
O11 O 0.2802(8) 0.5545(6) 0.4362(4) 0.022(2) Uani 0.5 1 d . U P . .
H11O H 0.257082 0.531619 0.397766 0.033 Uiso 0.5 1 d R U P . .
H11P H 0.296522 0.602785 0.426174 0.033 Uiso 0.5 1 d R U P . .
O12 O 0.0921(5) 0.5592(3) 0.5166(3) 0.0381(14) Uani 1 1 d . . . . .
H12O H 0.12769 0.535416 0.552455 0.057 Uiso 1 1 d R U . . .
H12Q H 0.140497 0.563734 0.490918 0.057 Uiso 1 1 d R U . . .
S1 S 0.3637(2) 0.44190(18) 0.64454(17) 0.0777(11) Uani 1 1 d . . . . .
O9 O 0.2375(5) 0.4733(4) 0.6316(3) 0.0563(19) Uani 1 1 d . . . . .
C29 C 0.4304(10) 0.4927(9) 0.5786(7) 0.118(6) Uani 1 1 d . . . . .
H29A H 0.513841 0.47447 0.584461 0.177 Uiso 1 1 calc R U . . .
H29B H 0.387582 0.476597 0.53013 0.177 Uiso 1 1 calc R U . . .
H29C H 0.426848 0.555373 0.584469 0.177 Uiso 1 1 calc R U . . .
C30 C 0.4400(10) 0.5026(6) 0.7185(6) 0.074(4) Uani 1 1 d . U . . .
H30A H 0.523819 0.484726 0.729583 0.111 Uiso 1 1 calc R U . . .
H30B H 0.435162 0.563964 0.706003 0.111 Uiso 1 1 calc R U . . .
H30C H 0.403315 0.492679 0.760962 0.111 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.381(5) . ?
Pb1 O1 2.409(4) . ?
Pb1 N3 2.472(5) . ?
Pb1 N4 2.519(5) . ?
Pb2 O5 2.349(4) . ?
Pb2 N6 2.391(5) . ?
Pb2 O4 2.414(4) . ?
Pb2 N1 2.508(6) 3_666 ?
Pb2 Pb2 3.5906(5) 3_676 ?
N1 C1 1.322(9) . ?
N1 C5 1.354(8) . ?
N2 C6 1.305(8) . ?
N2 N3 1.425(7) . ?
N3 C7 1.281(8) . ?
N4 C15 1.333(9) . ?
N4 C19 1.346(8) . ?
N5 C20 1.297(8) . ?
N5 N6 1.424(7) . ?
N6 C21 1.296(8) . ?
O1 C6 1.283(8) . ?
O2 C9 1.340(8) . ?
O3 C10 1.382(8) . ?
O3 C14 1.421(8) . ?
O4 C20 1.298(7) . ?
O5 C23 1.321(7) . ?
O6 C24 1.390(8) . ?
O6 C28 1.434(8) . ?
C1 C2 1.379(9) . ?
C1 H1 0.95 . ?
C2 C3 1.379(9) . ?
C2 H2 0.95 . ?
C3 C4 1.385(9) . ?
C3 H3 0.95 . ?
C4 C5 1.401(9) . ?
C4 C6 1.502(9) . ?
C5 H5 0.95 . ?
C7 C8 1.472(9) . ?
C7 H7 0.95 . ?
C8 C13 1.406(9) . ?
C8 C9 1.407(9) . ?
C9 C10 1.409(9) . ?
C10 C11 1.384(9) . ?
C11 C12 1.387(9) . ?
C11 H11 0.95 . ?
C12 C13 1.363(8) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.366(9) . ?
C15 H15 0.95 . ?
C16 C17 1.373(9) . ?
C16 H16 0.95 . ?
C17 C18 1.404(9) . ?
C17 H17 0.95 . ?
C18 C19 1.383(9) . ?
C18 C20 1.500(9) . ?
C19 H19 0.95 . ?
C21 C22 1.461(9) . ?
C21 H21 0.95 . ?
C22 C23 1.397(9) . ?
C22 C27 1.400(9) . ?
C23 C24 1.433(9) . ?
C24 C25 1.371(9) . ?
C25 C26 1.394(10) . ?
C25 H25 0.95 . ?
C26 C27 1.355(9) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
O10 H10O 0.8239 . ?
O10 H10P 0.7971 . ?
O11 H11O 0.8018 . ?
O11 H11P 0.8034 . ?
O12 H12O 0.8062 . ?
O12 H12Q 0.802 . ?
S1 O9 1.496(6) . ?
S1 C29 1.758(14) . ?
S1 C30 1.764(9) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?

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 139.40(16) . . ?
O2 Pb1 N3 73.96(17) . . ?
O1 Pb1 N3 66.05(16) . . ?
O2 Pb1 N4 83.61(17) . . ?
O1 Pb1 N4 84.57(16) . . ?
N3 Pb1 N4 82.45(18) . . ?
O5 Pb2 N6 76.59(17) . . ?
O5 Pb2 O4 143.40(16) . . ?
N6 Pb2 O4 67.49(17) . . ?
O5 Pb2 N1 85.14(17) . 3_666 ?
N6 Pb2 N1 80.64(19) . 3_666 ?
O4 Pb2 N1 82.46(16) . 3_666 ?
O5 Pb2 Pb2 96.05(11) . 3_676 ?
N6 Pb2 Pb2 135.15(13) . 3_676 ?
O4 Pb2 Pb2 114.08(11) . 3_676 ?
N1 Pb2 Pb2 143.59(12) 3_666 3_676 ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Pb2 123.7(5) . 3_666 ?
C5 N1 Pb2 118.0(4) . 3_666 ?
C6 N2 N3 111.5(5) . . ?
C7 N3 N2 111.6(5) . . ?
C7 N3 Pb1 132.3(5) . . ?
N2 N3 Pb1 115.6(4) . . ?
C15 N4 C19 118.2(6) . . ?
C15 N4 Pb1 121.7(4) . . ?
C19 N4 Pb1 120.0(4) . . ?
C20 N5 N6 113.9(5) . . ?
C21 N6 N5 113.0(5) . . ?
C21 N6 Pb2 129.9(5) . . ?
N5 N6 Pb2 117.0(4) . . ?
C6 O1 Pb1 114.2(4) . . ?
C9 O2 Pb1 136.9(4) . . ?
C10 O3 C14 116.5(5) . . ?
C20 O4 Pb2 114.4(4) . . ?
C23 O5 Pb2 134.5(4) . . ?
C24 O6 C28 116.2(6) . . ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 116.9(6) . . ?
C3 C4 C6 122.0(6) . . ?
C5 C4 C6 121.0(6) . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 N2 129.2(6) . . ?
O1 C6 C4 116.2(6) . . ?
N2 C6 C4 114.6(6) . . ?
N3 C7 C8 127.5(6) . . ?
N3 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C13 C8 C9 119.7(6) . . ?
C13 C8 C7 115.9(6) . . ?
C9 C8 C7 124.4(6) . . ?
O2 C9 C8 124.2(6) . . ?
O2 C9 C10 117.9(6) . . ?
C8 C9 C10 117.9(6) . . ?
O3 C10 C11 124.7(6) . . ?
O3 C10 C9 114.4(6) . . ?
C11 C10 C9 120.9(6) . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 122.6(6) . . ?
N4 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 117.8(6) . . ?
C19 C18 C20 122.4(6) . . ?
C17 C18 C20 119.8(6) . . ?
N4 C19 C18 122.8(6) . . ?
N4 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N5 C20 O4 126.9(6) . . ?
N5 C20 C18 116.3(6) . . ?
O4 C20 C18 116.7(6) . . ?
N6 C21 C22 127.9(6) . . ?
N6 C21 H21 116.1 . . ?
C22 C21 H21 116.1 . . ?
C23 C22 C27 120.3(6) . . ?
C23 C22 C21 125.2(6) . . ?
C27 C22 C21 114.5(6) . . ?
O5 C23 C22 124.5(6) . . ?
O5 C23 C24 118.6(6) . . ?
C22 C23 C24 116.9(6) . . ?
C25 C24 O6 123.8(6) . . ?
C25 C24 C23 121.1(6) . . ?
O6 C24 C23 115.0(6) . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C22 122.0(7) . . ?
C26 C27 H27 119 . . ?
C22 C27 H27 119 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H10O O10 H10P 106.8 . . ?
H11O O11 H11P 104.7 . . ?
H12O O12 H12Q 104.3 . . ?
O9 S1 C29 105.8(5) . . ?
O9 S1 C30 105.7(5) . . ?
C29 S1 C30 95.7(6) . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O5 0.95 2.49 3.169(8) 128.8 3_666 yes
C14 H14B O10 0.98 2.62 3.255(12) 122.3 3_565 yes
C15 H15 O2 0.95 2.52 3.201(8) 128.8 . yes
C19 H19 O11 0.95 2.65 3.371(11) 133.5 . yes
C28 H28A O9 0.98 2.33 3.265(11) 160 2_556 yes
C28 H28B O1 0.98 2.37 3.179(9) 139.7 4_676 yes
O10 H10O O9 0.82 2.22 3.027(13) 167.5 3_566 yes
O10 H10P O1 0.8 2.09 2.843(12) 158.3 . yes
O11 H11O O1 0.8 2.04 2.833(9) 168.6 . yes
O11 H11P N5 0.8 2.01 2.809(10) 171.5 . yes
O12 H12O O9 0.81 2 2.798(7) 170.3 . yes
O12 H12Q O11 0.8 2.06 2.850(10) 168.6 . yes
C29 H29A O11 0.98 2.49 3.446(16) 163.6 3_666 yes
C29 H29B O11 0.98 2.29 3.044(15) 132.8 . yes


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

