#------------------------------------------------------------------------------
#$Date: 2025-11-29 23:13:01 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303956 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/07/7160735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7160735
loop_
_publ_author_name
'Luo, Xuanyang'
'Brennan, Luke E.'
'Hawes, Chris S.'
'Krämer, Tobias'
'Farragher, John'
'Robinson, Shane'
'Kavanagh, Kevin'
'Elmes, Robert B. P.'
_publ_section_title
;
 Thiosquaramides: dual-function ionophores for Zn²⁺ and
 Cl⁻ with ion dependent anti-microbial activity.
;
_journal_issue                   40
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9142
_journal_page_last               9151
_journal_paper_doi               10.1039/d5ob01166c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C32 H24 N4 Pb S4, 2(Cl O4)'
_chemical_formula_sum            'C32 H24 Cl2 N4 O8 Pb S4'
_chemical_formula_weight         998.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.795(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8074(18)
_cell_length_b                   19.4115(17)
_cell_length_c                   21.364(2)
_cell_measurement_reflns_used    7475
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.794
_cell_measurement_theta_min      2.616
_cell_volume                     7031.5(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         2.402
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.246
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7962.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       plate
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12890
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0581
_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)+(0.0418P)²+9.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7084
_reflns_number_total             12890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01166c2.cif
_cod_data_source_block           4_Pb
_cod_depositor_comments
'Adding full bibliography for 7160733--7160735.cif.'
_cod_original_cell_volume        7031.4(12)
_cod_database_code               7160735
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.507
_olex2_refinement_description
;
1. Restrained distances
 Cl4-O13 \\sim Cl4-O13A \\sim Cl4-O15 \\sim Cl4-O14 \\sim Cl4-O14A \\sim
Cl4-O15A \\sim Cl4-O16 \\sim Cl4-
 O16A
 with sigma of 0.01
 C13A-C14 \\sim C13-C14 \\sim C13-C12 \\sim C12A-C13A \\sim C12A-C11 \\sim
C12-C11 \\sim C16A-C11 ~
 C16-C11 \\sim C16A-C15A \\sim C15-C16 \\sim C15A-C14 \\sim C15-C14
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O16) = Uanis(O16A)
3. Rigid body (RIGU) restrains
 N7, C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl4, O13, O14, O15, O16, O13A, O14A, O15A, O16A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C11, C14, C12, C13, C15, C16, C12A, C13A, C15A, C16A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: H14(0.5) H14A(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C15(0.5)
 H15(0.5) C16(0.5) H16(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C15A(0.5)
 H15A(0.5) C16A(0.5) H16A(0.5) O13(0.6667) O14(0.6667) O15(0.6667) O16(0.6667)
 O13A(0.3333) O14A(0.3333) O15A(0.3333) O16A(0.3333)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C1(H1A), C2(H2A), C3(H3A), C4(H4A), C5(H5),
 C14(H14), C14(H14A), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C12(H12), C13(H13), C15(H15),
  C16(H16), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), N5(H5A), N6(H6),
 N7(H7), N8(H8), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.66154(3) 0.58940(2) 0.54587(2) 0.03884(14) Uani 1 1 d . . . . .
S1 S 0.68770(18) 0.50185(14) 0.66783(14) 0.0393(7) Uani 1 1 d . . . . .
S2 S 0.8216(2) 0.5509(2) 0.57862(18) 0.0780(12) Uani 1 1 d . . . . .
S3 S 0.66775(19) 0.69863(14) 0.63163(13) 0.0416(8) Uani 1 1 d . . . . .
S4 S 0.74146(19) 0.69459(16) 0.49143(14) 0.0489(8) Uani 1 1 d . . . . .
N1 N 0.8425(6) 0.3806(5) 0.7597(4) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.879993 0.349577 0.765225 0.056 Uiso 1 1 calc R U . . .
N2 N 0.9583(6) 0.4179(5) 0.6786(5) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.974725 0.384948 0.707869 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7655(6) 0.8657(4) 0.6713(4) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.791663 0.903437 0.668398 0.055 Uiso 1 1 calc R U . . .
N4 N 0.8319(5) 0.8657(4) 0.5502(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.846897 0.901356 0.576489 0.051 Uiso 1 1 calc R U . . .
C1 C 0.7716(8) 0.4320(6) 0.8285(6) 0.061(4) Uani 1 1 d . . . . .
H1A H 0.781475 0.476653 0.814664 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7327(8) 0.4250(6) 0.8748(6) 0.058(4) Uani 1 1 d . . . . .
H2A H 0.715858 0.465371 0.891715 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7176(8) 0.3641(6) 0.8967(6) 0.055(4) Uani 1 1 d . . . . .
H3A H 0.692189 0.360866 0.929722 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7405(8) 0.3043(7) 0.8696(6) 0.059(4) Uani 1 1 d . . . . .
H4A H 0.729317 0.260022 0.883501 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7796(8) 0.3105(7) 0.8222(6) 0.061(4) Uani 1 1 d . . . . .
H5 H 0.795145 0.270792 0.803270 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7955(7) 0.3768(6) 0.8032(5) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.8357(7) 0.4255(6) 0.7128(6) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.7786(7) 0.4756(6) 0.6759(5) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.8311(8) 0.4943(6) 0.6384(6) 0.052(3) Uani 1 1 d . . . . .
C10 C 0.8878(8) 0.4442(7) 0.6745(6) 0.054(3) Uani 1 1 d . . . . .
C11 C 1.0116(8) 0.4358(6) 0.6420(6) 0.063(3) Uani 1 1 d D . . . .
C14 C 1.1205(9) 0.4645(8) 0.5788(8) 0.092(5) Uani 1 1 d D . . . .
H14 H 1.161911 0.478283 0.562181 0.110 Uiso 0.5 1 calc R U P A 1
H14A H 1.157130 0.474122 0.555660 0.110 Uiso 0.5 1 calc R U P B 2
C17 C 0.6995(8) 0.9220(6) 0.7400(5) 0.052(4) Uani 1 1 d . . . . .
H17 H 0.700813 0.963475 0.716681 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6638(7) 0.9210(6) 0.7902(5) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.639541 0.961241 0.800307 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6644(8) 0.8604(6) 0.8248(5) 0.051(4) Uani 1 1 d . . . . .
H19 H 0.640138 0.858722 0.858694 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7001(8) 0.8031(6) 0.8097(5) 0.053(4) Uani 1 1 d . . . . .
H20 H 0.700840 0.761875 0.833838 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7349(7) 0.8038(5) 0.7608(5) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.760634 0.763856 0.751662 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7320(7) 0.8635(5) 0.7249(5) 0.037(3) Uani 1 1 d . . . . .
C23 C 0.7619(7) 0.8189(5) 0.6264(5) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.7254(6) 0.7538(5) 0.6077(5) 0.029(3) Uani 1 1 d . . . . .
C25 C 0.7546(6) 0.7515(5) 0.5515(5) 0.035(3) Uani 1 1 d . . . . .
C26 C 0.7909(7) 0.8189(5) 0.5708(5) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.8560(7) 0.8679(6) 0.4919(6) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.8767(8) 0.9316(6) 0.4745(6) 0.059(4) Uani 1 1 d . . . . .
H28 H 0.875342 0.970548 0.501064 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8993(9) 0.9395(7) 0.4186(7) 0.073(4) Uani 1 1 d . . . . .
H29 H 0.913129 0.983689 0.406533 0.088 Uiso 1 1 calc R U . . .
C30 C 0.9018(7) 0.8829(7) 0.3804(6) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.915228 0.887973 0.340861 0.065 Uiso 1 1 calc R U . . .
C31 C 0.8845(8) 0.8184(7) 0.4003(6) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.889247 0.778786 0.375668 0.077 Uiso 1 1 calc R U . . .
C32 C 0.8602(7) 0.8109(7) 0.4562(5) 0.053(4) Uani 1 1 d . . . . .
H32 H 0.846826 0.766855 0.468937 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9992(18) 0.4853(14) 0.5929(13) 0.086(8) Uani 0.5 1 d D U P C 1
H12 H 0.952684 0.512323 0.584190 0.104 Uiso 0.5 1 calc R U P C 1
C13 C 1.0493(13) 0.4988(17) 0.5553(14) 0.094(8) Uani 0.5 1 d D U P C 1
H13 H 1.036042 0.528108 0.517894 0.112 Uiso 0.5 1 calc R U P C 1
C15 C 1.1360(18) 0.4124(13) 0.6237(12) 0.070(7) Uani 0.5 1 d D U P C 1
H15 H 1.180684 0.383363 0.630524 0.084 Uiso 0.5 1 calc R U P C 1
C16 C 1.0836(12) 0.4045(16) 0.6585(15) 0.078(8) Uani 0.5 1 d D U P C 1
H16 H 1.098077 0.375557 0.696181 0.094 Uiso 0.5 1 calc R U P C 1
C12A C 1.0221(18) 0.5044(10) 0.6307(15) 0.077(7) Uani 0.5 1 d D U P C 2
H12A H 0.995644 0.540376 0.645551 0.093 Uiso 0.5 1 calc R U P C 2
C13A C 1.0753(17) 0.5162(14) 0.5955(16) 0.095(8) Uani 0.5 1 d D U P C 2
H13A H 1.081109 0.561994 0.582097 0.114 Uiso 0.5 1 calc R U P C 2
C15A C 1.1084(19) 0.3985(11) 0.5979(16) 0.084(8) Uani 0.5 1 d D U P C 2
H15A H 1.134707 0.361811 0.583930 0.101 Uiso 0.5 1 calc R U P C 2
C16A C 1.0607(14) 0.3824(13) 0.6360(13) 0.057(6) Uani 0.5 1 d D U P C 2
H16A H 1.061501 0.338711 0.656322 0.069 Uiso 0.5 1 calc R U P C 2
Pb2 Pb 0.39114(3) 0.62510(2) 0.44633(2) 0.03058(12) Uani 1 1 d . . . . .
S5 S 0.41817(19) 0.72512(14) 0.54683(13) 0.0407(8) Uani 1 1 d . . . . .
S6 S 0.52545(17) 0.69825(13) 0.42728(13) 0.0331(7) Uani 1 1 d . . . . .
S7 S 0.23517(19) 0.65746(15) 0.46407(13) 0.0418(8) Uani 1 1 d . . . . .
S8 S 0.32905(18) 0.72112(15) 0.34491(13) 0.0408(8) Uani 1 1 d . . . . .
N5 N 0.5311(5) 0.8885(4) 0.5879(4) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.556907 0.925711 0.582792 0.044 Uiso 1 1 calc R U . . .
N6 N 0.5900(5) 0.8765(4) 0.4598(4) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.611398 0.913027 0.482787 0.048 Uiso 1 1 calc R U . . .
N7 N 0.1159(6) 0.8177(5) 0.4269(4) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.100343 0.859187 0.411982 0.057 Uiso 1 1 calc R U . . .
N8 N 0.1795(6) 0.8542(4) 0.3053(4) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.139322 0.881173 0.304221 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4809(7) 0.9495(5) 0.6653(5) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.484789 0.990984 0.642891 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4540(7) 0.9514(6) 0.7177(5) 0.045(3) Uani 1 1 d . U . . .
H34 H 0.439903 0.994181 0.732548 0.054 Uiso 1 1 calc R U . . .
C35 C 0.4468(7) 0.8913(5) 0.7498(5) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.425512 0.892636 0.785540 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4700(7) 0.8302(5) 0.7307(5) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.466506 0.789335 0.754164 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4987(7) 0.8269(5) 0.6775(5) 0.042(3) Uani 1 1 d . . . . .
H37 H 0.515037 0.784140 0.664305 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5031(7) 0.8870(5) 0.6437(5) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.5221(7) 0.8394(5) 0.5430(5) 0.037(3) Uani 1 1 d . . . . .
C40 C 0.4828(6) 0.7731(5) 0.5262(5) 0.029(3) Uani 1 1 d . . . . .
C41 C 0.5199(6) 0.7651(5) 0.4739(5) 0.027(2) Uani 1 1 d . . . . .
C42 C 0.5520(7) 0.8333(5) 0.4868(5) 0.033(3) Uani 1 1 d . . . . .
C43 C 0.5993(7) 0.8688(5) 0.3955(5) 0.037(3) Uani 1 1 d . . . . .
C44 C 0.5362(7) 0.8462(5) 0.3439(5) 0.040(3) Uani 1 1 d . . . . .
H44 H 0.488721 0.831843 0.351395 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5433(9) 0.8447(6) 0.2803(6) 0.059(4) Uani 1 1 d . . . . .
H45 H 0.500495 0.829351 0.244323 0.071 Uiso 1 1 calc R U . . .
C46 C 0.6114(11) 0.8653(6) 0.2707(8) 0.069(5) Uani 1 1 d . . . . .
H46 H 0.616090 0.864164 0.227649 0.083 Uiso 1 1 calc R U . . .
C47 C 0.6745(10) 0.8879(7) 0.3224(9) 0.077(5) Uani 1 1 d . . . . .
H47 H 0.722320 0.901921 0.315340 0.092 Uiso 1 1 calc R U . . .
C48 C 0.6660(8) 0.8896(6) 0.3853(7) 0.057(4) Uani 1 1 d . . . . .
H48 H 0.708295 0.905877 0.421244 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0709(8) 0.8368(9) 0.5219(6) 0.080(4) Uani 1 1 d . . . . .
H49 H 0.085419 0.883938 0.521833 0.095 Uiso 1 1 calc R U . . .
C50 C 0.0366(9) 0.8105(11) 0.5680(7) 0.104(5) Uani 1 1 d . . . . .
H50 H 0.027817 0.839039 0.601191 0.125 Uiso 1 1 calc R U . . .
C51 C 0.0153(11) 0.7388(11) 0.5634(8) 0.116(6) Uani 1 1 d . . . . .
H51 H -0.009887 0.720613 0.593087 0.140 Uiso 1 1 calc R U . . .
C52 C 0.0291(10) 0.6983(10) 0.5202(9) 0.116(6) Uani 1 1 d . . . . .
H52 H 0.015847 0.650842 0.519877 0.139 Uiso 1 1 calc R U . . .
C53 C 0.0629(9) 0.7230(7) 0.4743(7) 0.082(4) Uani 1 1 d . . . . .
H53 H 0.071877 0.693038 0.442237 0.098 Uiso 1 1 calc R U . . .
C54 C 0.0827(7) 0.7894(7) 0.4756(6) 0.060(3) Uani 1 1 d . . . . .
C55 C 0.1673(7) 0.7869(6) 0.4030(5) 0.041(3) Uani 1 1 d . . . . .
C56 C 0.2190(6) 0.7268(5) 0.4170(5) 0.035(3) Uani 1 1 d . . . . .
C57 C 0.2530(6) 0.7505(5) 0.3678(5) 0.030(3) Uani 1 1 d . . . . .
C58 C 0.1978(7) 0.8068(5) 0.3507(5) 0.036(3) Uani 1 1 d . . . . .
C59 C 0.2189(8) 0.8664(6) 0.2570(6) 0.049(3) Uani 1 1 d . . . . .
C60 C 0.1743(8) 0.8696(7) 0.1930(6) 0.064(4) Uani 1 1 d . . . . .
H60 H 0.118583 0.865161 0.181017 0.077 Uiso 1 1 calc R U . . .
C61 C 0.2123(10) 0.8795(7) 0.1443(6) 0.081(5) Uani 1 1 d . . . . .
H61 H 0.182587 0.879781 0.098985 0.098 Uiso 1 1 calc R U . . .
C62 C 0.2923(9) 0.8887(6) 0.1634(6) 0.061(4) Uani 1 1 d . . . . .
H62 H 0.318591 0.893846 0.131109 0.074 Uiso 1 1 calc R U . . .
C63 C 0.3329(8) 0.8904(6) 0.2260(6) 0.051(3) Uani 1 1 d . . . . .
H63 H 0.387969 0.899157 0.238743 0.061 Uiso 1 1 calc R U . . .
C64 C 0.2959(9) 0.8795(5) 0.2737(6) 0.050(3) Uani 1 1 d . . . . .
H64 H 0.325941 0.881448 0.318847 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46006(17) 0.52762(12) 0.59386(12) 0.0323(7) Uani 1 1 d . . . . .
O1 O 0.5109(5) 0.5616(4) 0.5620(4) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.4698(5) 0.5562(4) 0.6570(3) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.3791(4) 0.5376(3) 0.5526(3) 0.0383(19) Uani 1 1 d . . . . .
O4 O 0.4788(5) 0.4563(3) 0.6002(4) 0.057(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9456(2) 1.00257(15) 0.66886(15) 0.0478(8) Uani 1 1 d . . . . .
O5 O 0.8917(7) 0.9511(6) 0.6702(6) 0.133(5) Uani 1 1 d . . . . .
O6 O 0.9187(7) 1.0378(6) 0.6074(5) 0.116(4) Uani 1 1 d . . . . .
O7 O 0.9513(7) 1.0483(5) 0.7190(5) 0.113(4) Uani 1 1 d . . . . .
O8 O 1.0219(6) 0.9724(5) 0.6768(5) 0.087(3) Uani 1 1 d . . . . .
Cl3 Cl -0.0209(2) 0.7527(2) 0.23822(16) 0.0624(10) Uani 1 1 d . . . . .
O9 O -0.0034(11) 0.7628(8) 0.3052(6) 0.192(7) Uani 1 1 d . . . . .
O10 O 0.0008(13) 0.8102(8) 0.2089(8) 0.239(10) Uani 1 1 d . . . . .
O11 O -0.0958(8) 0.7508(10) 0.2121(11) 0.263(11) Uani 1 1 d . . . . .
O12 O 0.0087(11) 0.6901(8) 0.2258(7) 0.205(9) Uani 1 1 d . . . . .
Cl4 Cl 0.6572(2) 1.03820(15) 0.55116(14) 0.0551(9) Uani 1 1 d D . . . .
O13 O 0.5896(8) 1.0195(8) 0.5675(10) 0.108(5) Uani 0.6667 1 d D . P D 1
O14 O 0.7213(8) 1.0091(8) 0.6001(7) 0.100(5) Uani 0.6667 1 d D . P D 1
O15 O 0.6674(9) 1.1094(4) 0.5498(6) 0.060(4) Uani 0.6667 1 d D . P D 1
O16 O 0.6566(14) 1.0068(9) 0.4915(5) 0.101(5) Uani 0.6667 1 d D . P D 1
O13A O 0.5939(15) 1.0688(19) 0.5671(17) 0.108(9) Uani 0.3333 1 d D . P D 2
O14A O 0.7253(14) 1.0789(17) 0.5659(15) 0.113(11) Uani 0.3333 1 d D . P D 2
O15A O 0.6642(19) 0.9725(8) 0.5794(13) 0.080(7) Uani 0.3333 1 d D . P D 2
O16A O 0.622(3) 1.030(2) 0.4828(6) 0.101(5) Uani 0.3333 1 d D . P D 2
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'
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 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S2 Pb1 S1 76.10(9) . . ?
S2 Pb1 S4 72.89(10) . . ?
S3 Pb1 S1 84.05(8) . . ?
S3 Pb1 S2 101.81(11) . . ?
S3 Pb1 S4 78.68(8) . . ?
S4 Pb1 S1 140.26(9) . . ?
C8 S1 Pb1 98.7(4) . . ?
C9 S2 Pb1 102.9(5) . . ?
C24 S3 Pb1 101.0(3) . . ?
C25 S4 Pb1 97.4(4) . . ?
C6 N1 H1 116.6 . . ?
C7 N1 H1 116.6 . . ?
C7 N1 C6 126.7(10) . . ?
C10 N2 H2 115.4 . . ?
C10 N2 C11 129.3(11) . . ?
C11 N2 H2 115.4 . . ?
C22 N3 H3 115.8 . . ?
C23 N3 H3 115.8 . . ?
C23 N3 C22 128.4(9) . . ?
C26 N4 H4 114.7 . . ?
C26 N4 C27 130.6(9) . . ?
C27 N4 H4 114.7 . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C6 C1 C2 120.5(12) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 C1 122.8(12) . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 H3A 120.9 . . ?
C2 C3 C4 118.2(12) . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.7(12) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(12) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 N1 123.2(11) . . ?
C1 C6 C5 120.2(11) . . ?
C5 C6 N1 116.4(11) . . ?
N1 C7 C8 138.5(11) . . ?
N1 C7 C10 132.2(12) . . ?
C8 C7 C10 89.3(10) . . ?
C7 C8 S1 139.7(10) . . ?
C9 C8 S1 129.8(10) . . ?
C9 C8 C7 90.3(10) . . ?
C8 C9 S2 131.4(11) . . ?
C10 C9 S2 138.5(10) . . ?
C10 C9 C8 90.1(9) . . ?
N2 C10 C7 128.0(12) . . ?
N2 C10 C9 141.7(12) . . ?
C9 C10 C7 90.3(10) . . ?
C12 C11 N2 126.6(15) . . ?
C16 C11 N2 118.3(17) . . ?
C16 C11 C12 115(2) . . ?
C12A C11 N2 118.3(14) . . ?
C12A C11 C16A 126(2) . . ?
C16A C11 N2 114.0(15) . . ?
C13 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C15 C14 C13 125(2) . . ?
C13A C14 H14A 122.1 . . ?
C15A C14 H14A 122.1 . . ?
C15A C14 C13A 116(2) . . ?
C18 C17 H17 120.2 . . ?
C22 C17 H17 120.2 . . ?
C22 C17 C18 119.6(10) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(11) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(10) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(10) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(10) . . ?
C22 C21 H21 120.6 . . ?
C17 C22 N3 118.2(9) . . ?
C17 C22 C21 121.1(10) . . ?
C21 C22 N3 120.7(9) . . ?
N3 C23 C24 137.7(10) . . ?
N3 C23 C25 175.8(9) . . ?
N3 C23 C26 131.1(10) . . ?
C24 C23 C25 45.2(5) . . ?
C24 C23 C26 91.0(8) . . ?
C26 C23 C25 45.8(6) . . ?
S3 C24 C26 175.4(7) . . ?
C23 C24 S3 139.1(8) . . ?
C23 C24 C25 90.6(8) . . ?
C23 C24 C26 44.7(5) . . ?
C25 C24 S3 130.2(8) . . ?
C25 C24 C26 45.9(6) . . ?
S4 C25 C23 175.2(7) . . ?
C24 C25 S4 131.5(8) . . ?
C24 C25 C23 44.2(5) . . ?
C24 C25 C26 88.8(8) . . ?
C26 C25 S4 139.6(8) . . ?
C26 C25 C23 44.6(6) . . ?
N4 C26 C23 130.7(10) . . ?
N4 C26 C24 174.7(9) . . ?
N4 C26 C25 139.7(10) . . ?
C23 C26 C24 44.3(6) . . ?
C23 C26 C25 89.6(8) . . ?
C25 C26 C24 45.3(5) . . ?
C28 C27 N4 116.0(10) . . ?
C32 C27 N4 123.0(10) . . ?
C32 C27 C28 121.0(11) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(12) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(12) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(12) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(12) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 118.7(11) . . ?
C27 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C11 C12 H12 117.2 . . ?
C11 C12 C13 126(2) . . ?
C13 C12 H12 117.2 . . ?
C14 C13 C12 112(2) . . ?
C14 C13 H13 123.9 . . ?
C12 C13 H13 123.9 . . ?
C14 C15 H15 121.9 . . ?
C14 C15 C16 116(3) . . ?
C16 C15 H15 121.9 . . ?
C11 C16 C15 124(3) . . ?
C11 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C11 C12A H12A 123.1 . . ?
C11 C12A C13A 114(2) . . ?
C13A C12A H12A 123.1 . . ?
C14 C13A H13A 118.1 . . ?
C12A C13A C14 124(3) . . ?
C12A C13A H13A 118.1 . . ?
C14 C15A H15A 117.8 . . ?
C14 C15A C16A 124(3) . . ?
C16A C15A H15A 117.8 . . ?
C11 C16A H16A 123.1 . . ?
C15A C16A C11 114(3) . . ?
C15A C16A H16A 123.1 . . ?
S5 Pb2 S6 79.33(8) . . ?
S5 Pb2 S7 73.00(9) . . ?
S6 Pb2 S7 138.66(8) . . ?
S8 Pb2 S5 93.76(8) . . ?
S8 Pb2 S6 73.50(8) . . ?
S8 Pb2 S7 78.25(8) . . ?
C40 S5 Pb2 99.0(3) . . ?
C41 S6 Pb2 95.5(4) . . ?
C56 S7 Pb2 95.2(4) . . ?
C57 S8 Pb2 99.4(3) . . ?
C38 N5 H5A 116.8 . . ?
C39 N5 H5A 116.8 . . ?
C39 N5 C38 126.4(9) . . ?
C42 N6 H6 117.4 . . ?
C42 N6 C43 125.2(9) . . ?
C43 N6 H6 117.4 . . ?
C54 N7 H7 116.9 . . ?
C55 N7 H7 116.9 . . ?
C55 N7 C54 126.1(10) . . ?
C58 N8 H8 117.1 . . ?
C58 N8 C59 125.9(10) . . ?
C59 N8 H8 117.1 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C38 120.5(10) . . ?
C38 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(10) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(10) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(10) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 118.9(9) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 N5 117.7(9) . . ?
C37 C38 N5 122.9(9) . . ?
C37 C38 C33 119.4(10) . . ?
N5 C39 C40 139.1(10) . . ?
N5 C39 C42 131.2(10) . . ?
C40 C39 C42 89.7(8) . . ?
C39 C40 S5 139.3(8) . . ?
C39 C40 C41 89.3(8) . . ?
C41 C40 S5 131.2(7) . . ?
C40 C41 S6 131.5(7) . . ?
C42 C41 S6 138.1(8) . . ?
C42 C41 C40 90.1(7) . . ?
N6 C42 C39 132.4(9) . . ?
N6 C42 C41 137.0(9) . . ?
C41 C42 C39 90.5(8) . . ?
C44 C43 N6 119.5(10) . . ?
C48 C43 N6 119.5(11) . . ?
C48 C43 C44 120.8(11) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(12) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(14) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.3(13) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.4(14) . . ?
C48 C47 H47 120.8 . . ?
C43 C48 C47 120.9(14) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 H49 121.9 . . ?
C50 C49 C54 116.3(16) . . ?
C54 C49 H49 121.9 . . ?
C49 C50 H50 121.1 . . ?
C49 C50 C51 117.8(17) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 H51 118.8 . . ?
C52 C51 C50 122.3(18) . . ?
C52 C51 H51 118.8 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 121(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(16) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 N7 115.8(13) . . ?
C53 C54 N7 120.9(12) . . ?
C53 C54 C49 123.2(13) . . ?
N7 C55 C56 138.6(10) . . ?
N7 C55 C57 173.2(10) . . ?
N7 C55 C58 130.6(10) . . ?
C56 C55 C57 45.3(5) . . ?
C58 C55 C56 90.6(8) . . ?
C58 C55 C57 45.4(6) . . ?
C55 C56 S7 139.3(8) . . ?
C57 C56 S7 132.1(8) . . ?
C57 C56 C55 88.5(8) . . ?
S8 C57 C55 175.3(7) . . ?
C56 C57 S8 131.5(8) . . ?
C56 C57 C55 46.1(6) . . ?
C56 C57 C58 91.1(8) . . ?
C58 C57 S8 137.3(8) . . ?
C58 C57 C55 45.1(5) . . ?
N8 C58 C55 134.5(10) . . ?
N8 C58 C57 136.0(9) . . ?
C55 C58 C57 89.4(8) . . ?
C60 C59 N8 118.0(12) . . ?
C64 C59 N8 121.9(11) . . ?
C64 C59 C60 119.9(11) . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 118.9(13) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(12) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(12) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.5(13) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 120.8(12) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
O1 Cl1 O3 107.5(4) . . ?
O2 Cl1 O1 110.9(5) . . ?
O2 Cl1 O3 109.5(4) . . ?
O2 Cl1 O4 109.4(4) . . ?
O4 Cl1 O1 109.1(5) . . ?
O4 Cl1 O3 110.4(5) . . ?
O5 Cl2 O6 108.9(7) . . ?
O5 Cl2 O8 109.7(7) . . ?
O6 Cl2 O8 109.9(6) . . ?
O7 Cl2 O5 109.7(8) . . ?
O7 Cl2 O6 109.5(7) . . ?
O7 Cl2 O8 109.2(7) . . ?
O9 Cl3 O10 110.3(10) . . ?
O9 Cl3 O12 110.1(9) . . ?
O11 Cl3 O9 109.4(13) . . ?
O11 Cl3 O10 102.8(13) . . ?
O11 Cl3 O12 107.4(12) . . ?
O12 Cl3 O10 116.4(10) . . ?
O13 Cl4 O14 106.0(11) . . ?
O13 Cl4 O16 110.0(14) . . ?
O14 Cl4 O16 106.2(11) . . ?
O15 Cl4 O13 112.9(9) . . ?
O15 Cl4 O14 109.3(9) . . ?
O15 Cl4 O16 112.0(10) . . ?
O13A Cl4 O16A 99(2) . . ?
O14A Cl4 O13A 114(2) . . ?
O14A Cl4 O16A 112(3) . . ?
O15A Cl4 O13A 105(2) . . ?
O15A Cl4 O14A 117.4(19) . . ?
O15A Cl4 O16A 107(2) . . ?
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 S1 3.025(3) . ?
Pb1 S2 2.821(4) . ?
Pb1 S3 2.782(3) . ?
Pb1 S4 2.926(3) . ?
S1 C8 1.655(12) . ?
S2 C9 1.654(12) . ?
S3 C24 1.668(10) . ?
S4 C25 1.654(10) . ?
N1 H1 0.8800 . ?
N1 C6 1.430(13) . ?
N1 C7 1.305(13) . ?
N2 H2 0.8800 . ?
N2 C10 1.332(14) . ?
N2 C11 1.445(15) . ?
N3 H3 0.8800 . ?
N3 C22 1.444(12) . ?
N3 C23 1.309(12) . ?
N4 H4 0.8800 . ?
N4 C26 1.323(12) . ?
N4 C27 1.436(13) . ?
C1 H1A 0.9500 . ?
C1 C2 1.376(16) . ?
C1 C6 1.327(14) . ?
C2 H2A 0.9500 . ?
C2 C3 1.329(15) . ?
C3 H3A 0.9500 . ?
C3 C4 1.411(15) . ?
C4 H4A 0.9500 . ?
C4 C5 1.400(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(15) . ?
C7 C8 1.454(15) . ?
C7 C10 1.459(16) . ?
C8 C9 1.450(15) . ?
C9 C10 1.444(16) . ?
C11 C12 1.389(14) . ?
C11 C16 1.365(14) . ?
C11 C12A 1.375(14) . ?
C11 C16A 1.388(14) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C13 1.383(14) . ?
C14 C15 1.362(14) . ?
C14 C13A 1.399(14) . ?
C14 C15A 1.380(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(14) . ?
C17 C22 1.359(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(13) . ?
C23 C24 1.421(13) . ?
C23 C25 2.040(14) . ?
C23 C26 1.433(14) . ?
C24 C25 1.447(12) . ?
C24 C26 2.035(14) . ?
C25 C26 1.462(14) . ?
C27 C28 1.373(14) . ?
C27 C32 1.360(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(15) . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.395(15) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.368(14) . ?
C16 H16 0.9500 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.397(15) . ?
C13A H13A 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.380(14) . ?
C16A H16A 0.9500 . ?
Pb2 S5 2.825(3) . ?
Pb2 S6 2.915(3) . ?
Pb2 S7 2.982(3) . ?
Pb2 S8 2.815(3) . ?
S5 C40 1.642(10) . ?
S6 C41 1.657(9) . ?
S7 C56 1.652(10) . ?
S8 C57 1.673(10) . ?
N5 H5A 0.8800 . ?
N5 C38 1.424(12) . ?
N5 C39 1.327(12) . ?
N6 H6 0.8800 . ?
N6 C42 1.317(12) . ?
N6 C43 1.439(12) . ?
N7 H7 0.8800 . ?
N7 C54 1.452(14) . ?
N7 C55 1.320(12) . ?
N8 H8 0.8800 . ?
N8 C58 1.304(11) . ?
N8 C59 1.435(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.345(14) . ?
C33 C38 1.399(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.360(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(13) . ?
C39 C40 1.457(13) . ?
C39 C42 1.460(13) . ?
C40 C41 1.470(12) . ?
C41 C42 1.435(13) . ?
C43 C44 1.384(14) . ?
C43 C48 1.335(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.351(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(17) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.406(19) . ?
C49 C54 1.413(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.44(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.29(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.335(17) . ?
C55 C56 1.460(14) . ?
C55 C57 2.024(14) . ?
C55 C58 1.435(13) . ?
C56 C57 1.440(13) . ?
C57 C58 1.442(14) . ?
C59 C60 1.356(16) . ?
C59 C64 1.333(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.416(17) . ?
C61 H61 0.9500 . ?
C61 C62 1.369(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.312(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(15) . ?
C64 H64 0.9500 . ?
Cl1 O1 1.447(8) . ?
Cl1 O2 1.418(7) . ?
Cl1 O3 1.455(7) . ?
Cl1 O4 1.420(7) . ?
Cl2 O5 1.391(9) . ?
Cl2 O6 1.426(10) . ?
Cl2 O7 1.371(9) . ?
Cl2 O8 1.441(8) . ?
Cl3 O9 1.381(11) . ?
Cl3 O10 1.391(13) . ?
Cl3 O11 1.280(13) . ?
Cl3 O12 1.382(11) . ?
Cl4 O13 1.400(8) . ?
Cl4 O14 1.409(8) . ?
Cl4 O15 1.395(7) . ?
Cl4 O16 1.410(8) . ?
Cl4 O13A 1.406(9) . ?
Cl4 O14A 1.400(9) . ?
Cl4 O15A 1.399(9) . ?
Cl4 O16A 1.412(9) . ?
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 S1 C8 C7 -168.3(12) . . . . ?
Pb1 S1 C8 C9 4.4(11) . . . . ?
Pb1 S2 C9 C8 -10.7(12) . . . . ?
Pb1 S2 C9 C10 168.5(13) . . . . ?
Pb1 S3 C24 C23 -175.4(12) . . . . ?
Pb1 S3 C24 C25 8.6(11) . . . . ?
Pb1 S4 C25 C24 -8.6(11) . . . . ?
Pb1 S4 C25 C26 177.2(13) . . . . ?
S1 C8 C9 S2 4.6(18) . . . . ?
S1 C8 C9 C10 -174.9(10) . . . . ?
S2 C9 C10 N2 -1(3) . . . . ?
S2 C9 C10 C7 -179.8(12) . . . . ?
S3 C24 C25 S4 0.4(17) . . . . ?
S3 C24 C25 C23 177.4(14) . . . . ?
S3 C24 C25 C26 176.6(9) . . . . ?
S4 C25 C26 N4 -2(3) . . . . ?
S4 C25 C26 C23 176.4(12) . . . . ?
S4 C25 C26 C24 175.7(17) . . . . ?
N1 C7 C8 S1 -5(2) . . . . ?
N1 C7 C8 C9 -179.8(15) . . . . ?
N1 C7 C10 N2 1(2) . . . . ?
N1 C7 C10 C9 179.8(13) . . . . ?
N2 C11 C12 C13 -176(3) . . . . ?
N2 C11 C16 C15 174(3) . . . . ?
N2 C11 C12A C13A 179(2) . . . . ?
N2 C11 C16A C15A 177(2) . . . . ?
N3 C23 C24 S3 -1(2) . . . . ?
N3 C23 C24 C25 175.6(15) . . . . ?
N3 C23 C24 C26 175(2) . . . . ?
N3 C23 C26 N4 2(2) . . . . ?
N3 C23 C26 C24 -175.4(18) . . . . ?
N3 C23 C26 C25 -176.2(13) . . . . ?
N4 C27 C28 C29 -178.8(12) . . . . ?
N4 C27 C32 C31 -179.8(11) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C1 C6 N1 -173.9(12) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C2 C3 C4 C5 1.6(19) . . . . ?
C3 C4 C5 C6 0.4(19) . . . . ?
C4 C5 C6 N1 173.8(11) . . . . ?
C4 C5 C6 C1 -1.9(19) . . . . ?
C6 N1 C7 C8 -15(2) . . . . ?
C6 N1 C7 C10 165.5(12) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C7 N1 C6 C1 -39.5(19) . . . . ?
C7 N1 C6 C5 144.9(12) . . . . ?
C7 C8 C9 S2 179.8(10) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C8 C7 C10 N2 -178.8(13) . . . . ?
C8 C7 C10 C9 0.4(9) . . . . ?
C8 C9 C10 N2 178.6(17) . . . . ?
C8 C9 C10 C7 -0.4(9) . . . . ?
C10 N2 C11 C12 -1(3) . . . . ?
C10 N2 C11 C16 175.4(19) . . . . ?
C10 N2 C11 C12A 42(2) . . . . ?
C10 N2 C11 C16A -153.0(17) . . . . ?
C10 C7 C8 S1 174.0(12) . . . . ?
C10 C7 C8 C9 -0.4(9) . . . . ?
C11 N2 C10 C7 -179.3(12) . . . . ?
C11 N2 C10 C9 2(3) . . . . ?
C11 C12 C13 C14 -9(5) . . . . ?
C11 C12A C13A C14 -6(5) . . . . ?
C14 C15 C16 C11 13(5) . . . . ?
C14 C15A C16A C11 14(4) . . . . ?
C17 C18 C19 C20 0.5(19) . . . . ?
C18 C17 C22 N3 177.6(11) . . . . ?
C18 C17 C22 C21 -4.0(19) . . . . ?
C18 C19 C20 C21 -0.6(19) . . . . ?
C19 C20 C21 C22 -1.5(18) . . . . ?
C20 C21 C22 N3 -177.8(10) . . . . ?
C20 C21 C22 C17 3.8(18) . . . . ?
C22 N3 C23 C24 4(2) . . . . ?
C22 N3 C23 C26 177.3(12) . . . . ?
C22 C17 C18 C19 1.8(19) . . . . ?
C23 N3 C22 C17 -140.5(13) . . . . ?
C23 N3 C22 C21 41.1(18) . . . . ?
C23 C24 C25 S4 -177.0(10) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C23 C25 C26 N4 -178(2) . . . . ?
C23 C25 C26 C24 -0.8(9) . . . . ?
C24 C23 C26 N4 177.8(12) . . . . ?
C24 C23 C26 C25 -0.8(9) . . . . ?
C24 C25 C26 N4 -177.5(15) . . . . ?
C24 C25 C26 C23 0.8(9) . . . . ?
C25 C23 C24 S3 -177.0(16) . . . . ?
C25 C23 C24 C26 -0.8(9) . . . . ?
C25 C23 C26 N4 178.6(17) . . . . ?
C25 C23 C26 C24 0.8(9) . . . . ?
C26 N4 C27 C28 160.8(12) . . . . ?
C26 N4 C27 C32 -21(2) . . . . ?
C26 C23 C24 S3 -176.2(11) . . . . ?
C26 C23 C24 C25 0.8(9) . . . . ?
C26 C24 C25 S4 -176.3(14) . . . . ?
C26 C24 C25 C23 0.8(9) . . . . ?
C27 N4 C26 C23 -174.8(12) . . . . ?
C27 N4 C26 C25 3(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C27 C32 C31 -1.2(19) . . . . ?
C28 C29 C30 C31 -3(2) . . . . ?
C29 C30 C31 C32 4(2) . . . . ?
C30 C31 C32 C27 -2(2) . . . . ?
C32 C27 C28 C29 2(2) . . . . ?
C12 C11 C16 C15 -10(4) . . . . ?
C13 C14 C15 C16 -15(4) . . . . ?
C15 C14 C13 C12 13(4) . . . . ?
C16 C11 C12 C13 8(4) . . . . ?
C12A C11 C16A C15A -20(4) . . . . ?
C13A C14 C15A C16A -5(5) . . . . ?
C15A C14 C13A C12A 2(5) . . . . ?
C16A C11 C12A C13A 16(4) . . . . ?
Pb2 S5 C40 C39 169.8(12) . . . . ?
Pb2 S5 C40 C41 -3.3(10) . . . . ?
Pb2 S6 C41 C40 20.9(10) . . . . ?
Pb2 S6 C41 C42 -167.0(11) . . . . ?
Pb2 S7 C56 C55 -165.0(13) . . . . ?
Pb2 S7 C56 C57 18.2(11) . . . . ?
Pb2 S8 C57 C56 -9.9(11) . . . . ?
Pb2 S8 C57 C58 167.9(11) . . . . ?
S5 C40 C41 S6 -15.0(17) . . . . ?
S5 C40 C41 C42 170.3(9) . . . . ?
S6 C41 C42 N6 14(2) . . . . ?
S6 C41 C42 C39 -168.9(11) . . . . ?
S7 C56 C57 S8 -7.6(18) . . . . ?
S7 C56 C57 C55 177.9(15) . . . . ?
S7 C56 C57 C58 173.8(10) . . . . ?
S8 C57 C58 N8 9(2) . . . . ?
S8 C57 C58 C55 -174.2(11) . . . . ?
N5 C39 C40 S5 10(2) . . . . ?
N5 C39 C40 C41 -175.1(14) . . . . ?
N5 C39 C42 N6 -8(2) . . . . ?
N5 C39 C42 C41 174.9(12) . . . . ?
N6 C43 C44 C45 174.2(9) . . . . ?
N6 C43 C48 C47 -174.9(10) . . . . ?
N7 C55 C56 S7 10(2) . . . . ?
N7 C55 C56 C57 -172.0(15) . . . . ?
N7 C55 C58 N8 -10(2) . . . . ?
N7 C55 C58 C57 172.6(13) . . . . ?
N8 C59 C60 C61 -178.1(11) . . . . ?
N8 C59 C64 C63 179.3(10) . . . . ?
C33 C34 C35 C36 2.9(19) . . . . ?
C34 C33 C38 N5 -180.0(11) . . . . ?
C34 C33 C38 C37 -1.3(18) . . . . ?
C34 C35 C36 C37 -2.2(18) . . . . ?
C35 C36 C37 C38 -0.2(18) . . . . ?
C36 C37 C38 N5 -179.4(11) . . . . ?
C36 C37 C38 C33 1.9(17) . . . . ?
C38 N5 C39 C40 5(2) . . . . ?
C38 N5 C39 C42 -175.6(11) . . . . ?
C38 C33 C34 C35 -1.1(19) . . . . ?
C39 N5 C38 C33 -147.8(11) . . . . ?
C39 N5 C38 C37 33.5(17) . . . . ?
C39 C40 C41 S6 169.5(9) . . . . ?
C39 C40 C41 C42 -5.2(8) . . . . ?
C40 C39 C42 N6 172.2(12) . . . . ?
C40 C39 C42 C41 -5.3(8) . . . . ?
C40 C41 C42 N6 -172.1(13) . . . . ?
C40 C41 C42 C39 5.2(8) . . . . ?
C42 N6 C43 C44 41.2(15) . . . . ?
C42 N6 C43 C48 -145.1(11) . . . . ?
C42 C39 C40 S5 -169.6(11) . . . . ?
C42 C39 C40 C41 5.1(8) . . . . ?
C43 N6 C42 C39 -164.5(11) . . . . ?
C43 N6 C42 C41 12(2) . . . . ?
C43 C44 C45 C46 0.1(16) . . . . ?
C44 C43 C48 C47 -1.3(17) . . . . ?
C44 C45 C46 C47 -0.1(19) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C46 C47 C48 C43 1.2(19) . . . . ?
C48 C43 C44 C45 0.6(16) . . . . ?
C49 C50 C51 C52 2(3) . . . . ?
C50 C49 C54 N7 178.2(11) . . . . ?
C50 C49 C54 C53 0(2) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C52 C53 C54 N7 -178.0(13) . . . . ?
C52 C53 C54 C49 0(2) . . . . ?
C54 N7 C55 C56 -12(2) . . . . ?
C54 N7 C55 C58 173.0(12) . . . . ?
C54 C49 C50 C51 -1(2) . . . . ?
C55 N7 C54 C49 142.6(12) . . . . ?
C55 N7 C54 C53 -39.2(19) . . . . ?
C55 C56 C57 S8 174.5(9) . . . . ?
C55 C56 C57 C58 -4.1(9) . . . . ?
C55 C57 C58 N8 -177.0(18) . . . . ?
C56 C55 C58 N8 173.0(13) . . . . ?
C56 C55 C58 C57 -4.1(9) . . . . ?
C56 C57 C58 N8 -172.8(13) . . . . ?
C56 C57 C58 C55 4.2(9) . . . . ?
C57 C55 C56 S7 -177.7(17) . . . . ?
C57 C55 C58 N8 177.1(18) . . . . ?
C58 N8 C59 C60 128.2(13) . . . . ?
C58 N8 C59 C64 -56.7(17) . . . . ?
C58 C55 C56 S7 -173.5(12) . . . . ?
C58 C55 C56 C57 4.1(9) . . . . ?
C59 N8 C58 C55 179.2(12) . . . . ?
C59 N8 C58 C57 -5(2) . . . . ?
C59 C60 C61 C62 -3(2) . . . . ?
C60 C59 C64 C63 -5.8(19) . . . . ?
C60 C61 C62 C63 -2(2) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C62 C63 C64 C59 0.7(18) . . . . ?
C64 C59 C60 C61 7(2) . . . . ?
