# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2447204'
loop_
_audit_author_name
_audit_author_address
'Mengge Zhang'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-06-13 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_audit_creation_date             2025-06-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(I0.75 Pb0.25), C14 H16 N'
_chemical_formula_sum            'C14 H16 I3 N Pb'
_chemical_formula_weight         786.17
_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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1943(5)
_cell_length_b                   16.2348(8)
_cell_length_c                   51.590(3)
_cell_angle_alpha                99.031(2)
_cell_angle_beta                 93.813(3)
_cell_angle_gamma                90.100(2)
_cell_volume                     7587.9(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.340
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    13.765
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.4542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            72385
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24499
_reflns_number_total             34483
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.000299(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1376
_refine_ls_number_reflns         34483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.035
_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)+(0.0382P)²+11.6440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C105(H10A,H10B), C35(H35A,H35B), C104(H10C,H10D), C64(H64A,
 H64B), C22(H22A,H22B), C92(H92A,H92B), C76(H76A,H76B), C48(H48A,H48B),
 C62(H62A,H62B), C91(H91A,H91B), C49(H49A,H49B), C50(H50A,H50B), C21(H21A,H21B),
  C6(H6A,H6B), C78(H78A,H78B), C34(H34A,H34B), C106(H10E,H10F), C7(H7A,H7B),
 C90(H90A,H90B), C63(H63A,H63B), C8(H8A,H8B), C36(H36A,H36B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C32(H32), N8(H8), N3(H3), C86(H86), C33(H33), C1(H1), C103(H103),
 N2(H2), C25(H25), C94(H94), C60(H60), C14(H14), C19(H19), C57(H57), C111(H111),
  C88(H88), N5(H5), C74(H74), C43(H43), C11(H11), C28(H28), C18(H18), C56(H56),
 C61(H61), C72(H72), C109(H109), C4(H4A), C70(H70), C112(H112), C108(H108),
 N1(H1A), N6(H6), C100(H100), C10(H10), C110(H110), C29(H29), N4(H4), C99(H99),
 C58(H58), C97(H97), C12(H12), C24(H24), C75(H75), C2(H2A), C85(H85), C80(H80),
 C84(H84), C102(H102), C27(H27), C46(H46), C71(H71), C96(H96), C89(H89),
 C98(H98), C53(H53), C38(H38), C5(H5A), C13(H13), C44(H44), C52(H52), C16(H16),
 C47(H47), C95(H95), C40(H40), C39(H39), C15(H15), C30(H30), C41(H41), C55(H55),
  C42(H42), C54(H54), C26(H26), C82(H82), C83(H83), C81(H81), C66(H66),
 C68(H68), C67(H67), C69(H69)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.03145(12) Uani 1 2 d S . P . .
Pb3 Pb 0.500000 0.000000 0.500000 0.03156(12) Uani 1 2 d S . P . .
Pb6 Pb 0.75420(4) 0.22100(2) 0.25074(2) 0.03032(9) Uani 1 1 d . . . . .
Pb7 Pb 0.74514(4) -0.02941(2) 0.24887(2) 0.03089(9) Uani 1 1 d . . . . .
Pb2 Pb 0.52334(4) 0.24926(2) 0.49911(2) 0.03182(9) Uani 1 1 d . . . . .
Pb4 Pb 0.74449(4) 0.72021(2) 0.24890(2) 0.03211(9) Uani 1 1 d . . . . .
Pb10 Pb 0.000000 0.000000 0.000000 0.03158(12) Uani 1 2 d S . P . .
Pb8 Pb 0.000000 0.500000 0.000000 0.03116(12) Uani 1 2 d S . P . .
Pb9 Pb -0.02338(4) 0.25020(2) 0.00077(2) 0.03156(9) Uani 1 1 d . . . . .
Pb5 Pb 0.75484(4) 0.47083(2) 0.25125(2) 0.03166(9) Uani 1 1 d . . . . .
I17 I 0.95185(7) -0.16954(3) 0.22061(2) 0.03374(14) Uani 1 1 d . . . . .
I20 I 0.21184(7) 0.35190(3) -0.02670(2) 0.03636(15) Uani 1 1 d . . . . .
I6 I 0.26544(7) 0.11918(4) 0.47276(2) 0.03636(15) Uani 1 1 d . . . . .
I24 I 0.23457(7) 0.14663(4) 0.02715(2) 0.03627(15) Uani 1 1 d . . . . .
I2 I 0.28811(7) 0.37820(4) 0.52655(2) 0.03672(15) Uani 1 1 d . . . . .
I9 I 0.53540(7) 0.60854(3) 0.27737(2) 0.03560(15) Uani 1 1 d . . . . .
I10 I 0.96817(7) 0.33307(4) 0.22288(2) 0.03815(16) Uani 1 1 d . . . . .
I22 I 0.00197(8) 0.10338(4) -0.04861(2) 0.03862(15) Uani 1 1 d . . . . .
I14 I 1.01857(7) 0.08730(3) 0.26517(2) 0.03876(16) Uani 1 1 d . . . . .
I5 I 0.49806(8) 0.15215(4) 0.54858(2) 0.03857(15) Uani 1 1 d . . . . .
I11 I 0.80658(8) 0.38050(4) 0.30060(2) 0.03918(16) Uani 1 1 d . . . . .
I13 I 0.69814(7) 0.08828(4) 0.20066(2) 0.03746(15) Uani 1 1 d . . . . .
I15 I 0.54543(7) 0.11094(4) 0.27929(2) 0.03667(15) Uani 1 1 d . . . . .
I12 I 0.48718(7) 0.32417(3) 0.23427(2) 0.03834(16) Uani 1 1 d . . . . .
I18 I 0.79524(8) -0.11791(4) 0.29782(2) 0.03933(16) Uani 1 1 d . . . . .
I21 I 0.04616(8) 0.40260(4) 0.04971(2) 0.03982(16) Uani 1 1 d . . . . .
I3 I 0.45403(8) 0.35310(4) 0.45023(2) 0.04019(16) Uani 1 1 d . . . . .
I23 I -0.25748(7) 0.12750(4) 0.01771(2) 0.04279(18) Uani 1 1 d . . . . .
I19 I -0.27048(7) 0.37158(4) -0.01666(2) 0.04322(17) Uani 1 1 d . . . . .
I4 I 0.75730(7) 0.10987(4) 0.48214(2) 0.04301(18) Uani 1 1 d . . . . .
I8 I 1.01253(7) 0.59570(4) 0.26940(2) 0.04260(17) Uani 1 1 d . . . . .
I1 I 0.77029(7) 0.38819(4) 0.51663(2) 0.04336(17) Uani 1 1 d . . . . .
I7 I 0.69876(8) 0.57609(4) 0.20076(2) 0.04143(16) Uani 1 1 d . . . . .
I16 I 0.47928(7) -0.17663(4) 0.23102(2) 0.04409(18) Uani 1 1 d . . . . .
N7 N 0.5690(10) -0.1507(5) 0.0377(2) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.616107 -0.184059 0.026646 0.064 Uiso 1 1 calc R U . . .
C32 C 0.0871(12) -0.2008(6) 0.4290(2) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.148355 -0.233843 0.418154 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7693(10) 0.6156(6) 0.37362(19) 0.035(2) Uani 1 1 d . . . . .
C59 C 0.1295(10) 0.0128(5) 0.18028(19) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.8719(10) 0.3846(5) 0.4278(2) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.1928(10) 0.9016(5) 0.2849(2) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.138179 0.922722 0.273506 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0734(10) -0.1175(5) 0.42677(19) 0.035(2) Uani 1 1 d . . . . .
N3 N -0.0700(10) -0.1884(5) 0.4626(2) 0.053(3) Uani 1 1 d . . . . .
H3 H -0.115916 -0.210648 0.473805 0.064 Uiso 1 1 calc R U . . .
C77 C 0.4127(11) 0.1011(5) 0.1007(2) 0.040(2) Uani 1 1 d . . . . .
H77A H 0.516743 0.098961 0.105085 0.048 Uiso 1 1 calc R U . . .
H77B H 0.397931 0.129911 0.085669 0.048 Uiso 1 1 calc R U . . .
C105 C 0.0230(11) 0.3823(5) 0.14823(19) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.000680 0.359103 0.163741 0.042 Uiso 1 1 calc R U . . .
H10B H 0.119731 0.364382 0.143587 0.042 Uiso 1 1 calc R U . . .
C86 C 0.6385(11) 0.3692(6) 0.0702(2) 0.045(3) Uani 1 1 d . . . . .
H86 H 0.708386 0.346463 0.080823 0.053 Uiso 1 1 calc R U . . .
C87 C 0.6273(10) 0.4554(5) 0.0719(2) 0.036(2) Uani 1 1 d . . . . .
C73 C 0.4271(10) -0.0441(5) 0.0728(2) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.3807(11) 0.3431(5) 0.32356(18) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.0912(11) -0.0005(6) 0.3994(2) 0.044(3) Uani 1 1 d . . . . .
H35A H 0.108906 0.043620 0.414332 0.053 Uiso 1 1 calc R U . . .
H35B H -0.013408 -0.005987 0.395542 0.053 Uiso 1 1 calc R U . . .
C93 C 0.7294(11) 0.7399(6) 0.1269(2) 0.040(2) Uani 1 1 d . . . . .
C104 C 0.0205(12) 0.4768(6) 0.1543(2) 0.045(3) Uani 1 1 d . . . . .
H10C H 0.043825 0.498084 0.138498 0.054 Uiso 1 1 calc R U . . .
H10D H -0.078853 0.492895 0.157676 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0128(11) -0.2358(6) 0.4466(2) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.020417 -0.292497 0.447333 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2903(13) 0.4425(7) 0.2963(3) 0.054(3) Uani 1 1 d . . . . .
H1 H 0.291369 0.496093 0.292062 0.065 Uiso 1 1 calc R U . . .
C103 C 0.3058(12) 0.5201(6) 0.2112(2) 0.047(3) Uani 1 1 d . . . . .
H103 H 0.370805 0.491255 0.220985 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3711(10) 0.8315(5) 0.3202(2) 0.034(2) Uani 1 1 d . . . . .
C64 C 0.1812(12) -0.1429(6) 0.1334(2) 0.050(3) Uani 1 1 d . . . . .
H64A H 0.270371 -0.115565 0.141580 0.060 Uiso 1 1 calc R U . . .
H64B H 0.150198 -0.116085 0.118519 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7275(12) 0.5288(6) 0.3789(2) 0.046(3) Uani 1 1 d . . . . .
H22A H 0.626030 0.528595 0.383007 0.055 Uiso 1 1 calc R U . . .
H22B H 0.737759 0.488545 0.363159 0.055 Uiso 1 1 calc R U . . .
C92 C 0.7709(12) 0.6495(5) 0.1211(2) 0.044(3) Uani 1 1 d . . . . .
H92A H 0.763156 0.624250 0.136755 0.053 Uiso 1 1 calc R U . . .
H92B H 0.871711 0.645988 0.116563 0.053 Uiso 1 1 calc R U . . .
N2 N 1.0494(10) 0.3148(5) 0.4634(2) 0.051(2) Uani 1 1 d . . . . .
H2 H 1.105829 0.293233 0.474443 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7937(12) 0.7626(6) 0.3868(3) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.784902 0.809383 0.399553 0.065 Uiso 1 1 calc R U . . .
C76 C 0.3506(12) 0.0120(6) 0.0936(2) 0.049(3) Uani 1 1 d . . . . .
H76A H 0.354388 -0.013438 0.109422 0.058 Uiso 1 1 calc R U . . .
H76B H 0.248831 0.015143 0.087584 0.058 Uiso 1 1 calc R U . . .
C94 C 0.6743(12) 0.7741(6) 0.1508(2) 0.044(3) Uani 1 1 d . . . . .
H94 H 0.662096 0.740448 0.163506 0.053 Uiso 1 1 calc R U . . .
C60 C 0.1266(11) 0.0989(6) 0.1809(2) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.061401 0.121639 0.169490 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6532(12) 0.0736(6) 0.3643(2) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.683367 0.082987 0.348172 0.055 Uiso 1 1 calc R U . . .
C48 C 0.4777(12) 0.7946(6) 0.3375(2) 0.044(3) Uani 1 1 d . . . . .
H48A H 0.501118 0.835589 0.353052 0.052 Uiso 1 1 calc R U . . .
H48B H 0.566386 0.784273 0.328411 0.052 Uiso 1 1 calc R U . . .
C62 C 0.0232(11) -0.0416(5) 0.1616(2) 0.042(2) Uani 1 1 d . . . . .
H62A H 0.006042 -0.015724 0.145979 0.050 Uiso 1 1 calc R U . . .
H62B H -0.068616 -0.041828 0.169824 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5953(10) 0.1388(5) 0.38153(19) 0.032(2) Uani 1 1 d . . . . .
C91 C 0.6753(11) 0.6010(5) 0.09868(19) 0.037(2) Uani 1 1 d . . . . .
H91A H 0.575411 0.601235 0.103680 0.044 Uiso 1 1 calc R U . . .
H91B H 0.677691 0.628498 0.083326 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9550(12) 0.2653(6) 0.4472(3) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.951319 0.208272 0.447644 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4321(11) 0.7136(6) 0.3465(2) 0.041(3) Uani 1 1 d . . . . .
H49A H 0.517828 0.689181 0.354112 0.050 Uiso 1 1 calc R U . . .
H49B H 0.395747 0.674811 0.331186 0.050 Uiso 1 1 calc R U . . .
C57 C 0.3149(13) 0.0357(6) 0.2150(2) 0.052(3) Uani 1 1 d . . . . .
H57 H 0.377555 0.014977 0.227278 0.063 Uiso 1 1 calc R U . . .
C111 C -0.0570(14) 0.1291(6) 0.0887(2) 0.054(3) Uani 1 1 d . . . . .
H111 H -0.022949 0.102977 0.072920 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3149(13) 0.7235(6) 0.3667(2) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.347054 0.765023 0.381633 0.060 Uiso 1 1 calc R U . . .
H50B H 0.225294 0.742707 0.358764 0.060 Uiso 1 1 calc R U . . .
C88 C 0.5306(11) 0.4856(6) 0.0548(2) 0.041(2) Uani 1 1 d . . . . .
H88 H 0.523560 0.542886 0.055025 0.049 Uiso 1 1 calc R U . . .
N5 N 0.2965(9) 0.6021(5) 0.2172(2) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.354023 0.627469 0.229781 0.059 Uiso 1 1 calc R U . . .
C74 C 0.4134(11) -0.1303(6) 0.0711(2) 0.046(3) Uani 1 1 d . . . . .
H74 H 0.353033 -0.151881 0.082263 0.055 Uiso 1 1 calc R U . . .
C43 C 0.2832(11) 0.9507(6) 0.3010(3) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.285315 1.007646 0.300448 0.060 Uiso 1 1 calc R U . . .
C101 C 0.1186(11) 0.5210(6) 0.1767(2) 0.041(3) Uani 1 1 d . . . . .
C65 C 0.2118(11) -0.2340(7) 0.1238(2) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.5564(13) 0.0416(6) 0.4111(2) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.526140 0.031780 0.427221 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8197(12) 0.6236(6) 0.3494(2) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.827938 0.576831 0.336600 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8646(12) 0.2995(6) 0.4299(2) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.795715 0.265580 0.419262 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8218(11) 0.5026(6) 0.4016(2) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.922789 0.500427 0.397201 0.048 Uiso 1 1 calc R U . . .
H21B H 0.815035 0.544218 0.417184 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2014(15) 0.5793(8) 0.3605(3) 0.068(4) Uani 1 1 d . . . . .
H56 H 0.156734 0.588066 0.344496 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4793(12) 0.3249(6) 0.3458(2) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.455031 0.362089 0.361536 0.054 Uiso 1 1 calc R U . . .
H6B H 0.578185 0.338488 0.342353 0.054 Uiso 1 1 calc R U . . .
C61 C 0.2184(12) 0.1499(6) 0.1980(3) 0.058(4) Uani 1 1 d . . . . .
H61 H 0.217189 0.207257 0.198175 0.070 Uiso 1 1 calc R U . . .
C72 C 0.5141(12) -0.0152(6) 0.0561(2) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.527435 0.042005 0.056887 0.058 Uiso 1 1 calc R U . . .
C109 C -0.1629(11) 0.1234(6) 0.1285(2) 0.041(2) Uani 1 1 d . . . . .
H109 H -0.201477 0.091879 0.140075 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2825(11) 0.2859(6) 0.3090(2) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.275092 0.232511 0.313233 0.050 Uiso 1 1 calc R U . . .
C78 C 0.3397(13) 0.1493(6) 0.1239(2) 0.055(3) Uani 1 1 d . . . . .
H78A H 0.362227 0.123053 0.139337 0.065 Uiso 1 1 calc R U . . .
H78B H 0.234879 0.146386 0.120172 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1495(12) -0.0810(6) 0.4066(2) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.146779 -0.121965 0.390684 0.063 Uiso 1 1 calc R U . . .
H34B H 0.251026 -0.072016 0.412816 0.063 Uiso 1 1 calc R U . . .
C70 C 0.1442(14) -0.2728(7) 0.1001(2) 0.059(3) Uani 1 1 d . . . . .
H70 H 0.087013 -0.241386 0.089841 0.071 Uiso 1 1 calc R U . . .
C112 C -0.0468(12) 0.2169(6) 0.0955(2) 0.047(3) Uani 1 1 d . . . . .
H112 H -0.006131 0.247986 0.084036 0.056 Uiso 1 1 calc R U . . .
C108 C -0.1543(11) 0.2100(6) 0.1356(2) 0.046(3) Uani 1 1 d . . . . .
H108 H -0.187231 0.235648 0.151555 0.056 Uiso 1 1 calc R U . . .
N1 N 0.2012(9) 0.3858(5) 0.2829(2) 0.047(2) Uani 1 1 d . . . . .
H1A H 0.144606 0.399067 0.270279 0.056 Uiso 1 1 calc R U . . .
C51 C 0.2869(12) 0.6426(6) 0.3759(2) 0.045(3) Uani 1 1 d . . . . .
C106 C -0.0879(12) 0.3500(5) 0.1256(2) 0.044(3) Uani 1 1 d . . . . .
H10E H -0.183481 0.370126 0.130198 0.053 Uiso 1 1 calc R U . . .
H10F H -0.063737 0.373176 0.110164 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4777(12) 0.2365(6) 0.3519(2) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.380866 0.222811 0.356423 0.052 Uiso 1 1 calc R U . . .
H7B H 0.499921 0.198152 0.336275 0.052 Uiso 1 1 calc R U . . .
N6 N 0.3098(10) 0.1173(5) 0.2146(2) 0.057(3) Uani 1 1 d . . . . .
H6 H 0.367492 0.149963 0.225379 0.068 Uiso 1 1 calc R U . . .
C90 C 0.7236(12) 0.5116(5) 0.0916(2) 0.049(3) Uani 1 1 d . . . . .
H90A H 0.819688 0.512423 0.084954 0.059 Uiso 1 1 calc R U . . .
H90B H 0.733331 0.487317 0.107657 0.059 Uiso 1 1 calc R U . . .
C100 C 0.1119(11) 0.6054(6) 0.1845(2) 0.045(3) Uani 1 1 d . . . . .
H100 H 0.043637 0.635723 0.175919 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5445(12) 0.1209(6) 0.4043(2) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.500854 0.162770 0.415442 0.058 Uiso 1 1 calc R U . . .
C110 C -0.1163(12) 0.0829(6) 0.1051(2) 0.047(3) Uani 1 1 d . . . . .
H110 H -0.125401 0.025270 0.100684 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1131(12) 0.1094(6) 0.3697(2) 0.047(3) Uani 1 1 d . . . . .
C29 C -0.0844(12) -0.1072(6) 0.4619(2) 0.048(3) Uani 1 1 d . . . . .
H29 H -0.143387 -0.075505 0.473544 0.058 Uiso 1 1 calc R U . . .
N4 N 0.4497(10) 0.3507(5) 0.0365(2) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.392369 0.318101 0.025629 0.063 Uiso 1 1 calc R U . . .
C107 C -0.0958(11) 0.2569(6) 0.1186(2) 0.039(2) Uani 1 1 d . . . . .
C99 C 0.2032(12) 0.6474(6) 0.2048(2) 0.052(3) Uani 1 1 d . . . . .
H99 H 0.199274 0.704971 0.209545 0.063 Uiso 1 1 calc R U . . .
C58 C 0.2280(11) -0.0181(6) 0.1974(2) 0.047(3) Uani 1 1 d . . . . .
H58 H 0.235827 -0.075375 0.196961 0.056 Uiso 1 1 calc R U . . .
C97 C 0.7057(14) 0.8754(6) 0.1136(3) 0.059(3) Uani 1 1 d . . . . .
H97 H 0.715055 0.909754 0.100971 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6129(13) -0.0224(6) 0.3941(2) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.615188 -0.076348 0.398094 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7550(13) 0.6851(6) 0.3922(2) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.719297 0.679961 0.408289 0.060 Uiso 1 1 calc R U . . .
C75 C 0.4855(12) -0.1836(6) 0.0537(2) 0.048(3) Uani 1 1 d . . . . .
H75 H 0.477105 -0.241029 0.052929 0.057 Uiso 1 1 calc R U . . .
C63 C 0.0659(11) -0.1321(5) 0.1529(2) 0.041(2) Uani 1 1 d . . . . .
H63A H 0.100466 -0.155575 0.168307 0.049 Uiso 1 1 calc R U . . .
H63B H -0.020364 -0.163476 0.145166 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3828(12) 0.4231(6) 0.3167(3) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.446804 0.463452 0.325866 0.064 Uiso 1 1 calc R U . . .
C85 C 0.5455(11) 0.3182(6) 0.0529(2) 0.045(3) Uani 1 1 d . . . . .
H85 H 0.548627 0.260721 0.052460 0.054 Uiso 1 1 calc R U . . .
C80 C 0.4693(14) 0.2711(7) 0.1519(2) 0.059(3) Uani 1 1 d . . . . .
H80 H 0.496540 0.235855 0.163936 0.071 Uiso 1 1 calc R U . . .
C84 C 0.3480(13) 0.2936(7) 0.1118(2) 0.053(3) Uani 1 1 d . . . . .
H84 H 0.293244 0.273425 0.096310 0.063 Uiso 1 1 calc R U . . .
C102 C 0.2200(11) 0.4777(6) 0.1908(2) 0.042(3) Uani 1 1 d . . . . .
H102 H 0.228952 0.420296 0.186281 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8581(13) 0.7028(7) 0.3443(2) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.892913 0.708499 0.328179 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5870(12) 0.2255(5) 0.3743(2) 0.044(3) Uani 1 1 d . . . . .
H8A H 0.682817 0.240987 0.369664 0.052 Uiso 1 1 calc R U . . .
H8B H 0.563451 0.264137 0.389704 0.052 Uiso 1 1 calc R U . . .
C46 C 0.2709(11) 0.7847(6) 0.3027(2) 0.042(3) Uani 1 1 d . . . . .
H46 H 0.263721 0.727571 0.302728 0.051 Uiso 1 1 calc R U . . .
C71 C 0.5830(13) -0.0697(7) 0.0378(2) 0.057(3) Uani 1 1 d . . . . .
H71 H 0.638905 -0.049659 0.025700 0.068 Uiso 1 1 calc R U . . .
C96 C 0.6525(13) 0.9074(6) 0.1375(3) 0.063(4) Uani 1 1 d . . . . .
H96 H 0.627102 0.963263 0.141041 0.076 Uiso 1 1 calc R U . . .
C79 C 0.3877(13) 0.2399(6) 0.1299(2) 0.049(3) Uani 1 1 d . . . . .
C89 C 0.4430(12) 0.4318(6) 0.0370(2) 0.051(3) Uani 1 1 d . . . . .
H89 H 0.378324 0.453220 0.025157 0.061 Uiso 1 1 calc R U . . .
C98 C 0.7446(12) 0.7938(6) 0.1084(2) 0.052(3) Uani 1 1 d . . . . .
H98 H 0.781869 0.773431 0.092362 0.062 Uiso 1 1 calc R U . . .
C53 C 0.3373(16) 0.5505(7) 0.4078(3) 0.071(4) Uani 1 1 d . . . . .
H53 H 0.384697 0.539419 0.423322 0.085 Uiso 1 1 calc R U . . .
C38 C 0.0323(14) 0.1175(7) 0.3472(2) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.006556 0.070480 0.335042 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1956(11) 0.3079(6) 0.2883(2) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.133426 0.268485 0.278076 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6653(12) -0.0056(6) 0.3715(2) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.710118 -0.047695 0.360581 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3756(12) 0.9177(6) 0.3191(2) 0.048(3) Uani 1 1 d . . . . .
H44 H 0.440515 0.952471 0.330369 0.057 Uiso 1 1 calc R U . . .
C52 C 0.3546(13) 0.6273(7) 0.4000(2) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.410600 0.668780 0.410640 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9724(12) 0.4328(6) 0.4455(2) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.980164 0.489885 0.445415 0.054 Uiso 1 1 calc R U . . .
C36 C 0.1616(14) 0.0238(6) 0.3756(2) 0.057(3) Uani 1 1 d . . . . .
H36A H 0.136480 -0.017949 0.360374 0.068 Uiso 1 1 calc R U . . .
H36B H 0.266748 0.024255 0.378917 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1829(12) 0.8202(7) 0.2855(2) 0.052(3) Uani 1 1 d . . . . .
H47 H 0.115352 0.787547 0.274116 0.063 Uiso 1 1 calc R U . . .
C95 C 0.6377(13) 0.8572(6) 0.1556(2) 0.054(3) Uani 1 1 d . . . . .
H95 H 0.602096 0.878984 0.171700 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0264(17) 0.2659(8) 0.3599(3) 0.076(5) Uani 1 1 d . . . . .
H40 H -0.003289 0.318019 0.356470 0.092 Uiso 1 1 calc R U . . .
C39 C -0.0120(16) 0.1957(9) 0.3424(3) 0.078(5) Uani 1 1 d . . . . .
H39 H -0.068487 0.200471 0.327128 0.093 Uiso 1 1 calc R U . . .
C15 C 1.0587(12) 0.3967(7) 0.4630(2) 0.057(3) Uani 1 1 d . . . . .
H15 H 1.124617 0.429403 0.474738 0.068 Uiso 1 1 calc R U . . .
C30 C -0.0127(12) -0.0699(6) 0.4442(2) 0.048(3) Uani 1 1 d . . . . .
H30 H -0.021999 -0.013020 0.443916 0.057 Uiso 1 1 calc R U . . .
C41 C 0.1082(15) 0.2588(7) 0.3824(3) 0.069(4) Uani 1 1 d . . . . .
H41 H 0.134732 0.306569 0.394273 0.082 Uiso 1 1 calc R U . . .
C55 C 0.1835(17) 0.5032(9) 0.3693(4) 0.092(6) Uani 1 1 d . . . . .
H55 H 0.125799 0.461381 0.359226 0.110 Uiso 1 1 calc R U . . .
C42 C 0.1521(14) 0.1824(7) 0.3878(2) 0.060(3) Uani 1 1 d . . . . .
H42 H 0.207290 0.178318 0.403350 0.072 Uiso 1 1 calc R U . . .
C54 C 0.2495(19) 0.4901(9) 0.3924(4) 0.088(6) Uani 1 1 d . . . . .
H54 H 0.235713 0.439280 0.398100 0.106 Uiso 1 1 calc R U . . .
C26 C 0.8450(13) 0.7720(7) 0.3629(3) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.870465 0.824486 0.359527 0.071 Uiso 1 1 calc R U . . .
C82 C 0.4749(17) 0.4065(7) 0.1394(3) 0.078(5) Uani 1 1 d . . . . .
H82 H 0.505487 0.462029 0.142431 0.093 Uiso 1 1 calc R U . . .
C83 C 0.3908(17) 0.3759(8) 0.1172(3) 0.076(4) Uani 1 1 d . . . . .
H83 H 0.361635 0.411643 0.105476 0.091 Uiso 1 1 calc R U . . .
C81 C 0.5143(15) 0.3541(7) 0.1573(3) 0.073(4) Uani 1 1 d . . . . .
H81 H 0.570044 0.374153 0.172721 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7780(13) 0.4203(6) 0.4077(2) 0.052(3) Uani 1 1 d . . . . .
H20A H 0.773939 0.380747 0.391485 0.062 Uiso 1 1 calc R U . . .
H20B H 0.679942 0.424871 0.413612 0.062 Uiso 1 1 calc R U . . .
C66 C 0.2934(14) -0.2807(8) 0.1388(3) 0.067(4) Uani 1 1 d . . . . .
H66 H 0.338074 -0.255321 0.154785 0.080 Uiso 1 1 calc R U . . .
C68 C 0.2447(18) -0.4024(9) 0.1077(4) 0.084(5) Uani 1 1 d . . . . .
H68 H 0.255606 -0.459413 0.102429 0.101 Uiso 1 1 calc R U . . .
C67 C 0.3114(18) -0.3664(9) 0.1307(3) 0.081(5) Uani 1 1 d . . . . .
H67 H 0.368164 -0.397756 0.141068 0.097 Uiso 1 1 calc R U . . .
C69 C 0.1603(16) -0.3578(7) 0.0914(3) 0.069(4) Uani 1 1 d . . . . .
H69 H 0.116401 -0.383645 0.075467 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I2 3.2824(6) 2_666 ?
Pb1 I2 3.2824(6) . ?
Pb1 I3 3.2233(7) . ?
Pb1 I3 3.2231(7) 2_666 ?
Pb1 I1 3.2292(7) 2_666 ?
Pb1 I1 3.2291(7) . ?
Pb3 I6 3.2916(6) 2_656 ?
Pb3 I6 3.2915(6) . ?
Pb3 I5 3.2319(7) 2_656 ?
Pb3 I5 3.2319(7) . ?
Pb3 I4 3.2279(6) 2_656 ?
Pb3 I4 3.2278(6) . ?
Pb6 I10 3.2297(7) . ?
Pb6 I14 3.3851(7) . ?
Pb6 I11 3.3606(8) . ?
Pb6 I13 3.1071(8) . ?
Pb6 I15 3.1996(7) . ?
Pb6 I12 3.1206(7) . ?
Pb7 I17 3.2024(7) . ?
Pb7 I14 3.1337(7) . ?
Pb7 I13 3.3727(7) . ?
Pb7 I15 3.2097(7) . ?
Pb7 I18 3.1047(7) . ?
Pb7 I16 3.3948(7) . ?
Pb2 I6 3.2531(7) . ?
Pb2 I2 3.2492(7) . ?
Pb2 I5 3.2240(7) . ?
Pb2 I3 3.2760(7) . ?
Pb2 I4 3.1875(7) . ?
Pb2 I1 3.1826(7) . ?
Pb4 I17 3.1857(6) 1_565 ?
Pb4 I9 3.2153(7) . ?
Pb4 I18 3.3542(8) 1_565 ?
Pb4 I8 3.4087(8) . ?
Pb4 I7 3.1389(8) . ?
Pb4 I16 3.1309(8) 1_565 ?
Pb10 I24 3.2885(6) . ?
Pb10 I24 3.2885(6) 2 ?
Pb10 I22 3.2301(6) . ?
Pb10 I22 3.2301(6) 2 ?
Pb10 I23 3.2302(6) 2 ?
Pb10 I23 3.2302(6) . ?
Pb8 I20 3.2872(6) . ?
Pb8 I20 3.2871(6) 2_565 ?
Pb8 I21 3.2230(7) 2_565 ?
Pb8 I21 3.2231(7) . ?
Pb8 I19 3.2257(6) . ?
Pb8 I19 3.2257(6) 2_565 ?
Pb9 I20 3.2466(6) . ?
Pb9 I24 3.2571(7) . ?
Pb9 I22 3.2248(7) . ?
Pb9 I21 3.2748(8) . ?
Pb9 I23 3.1854(7) . ?
Pb9 I19 3.1864(7) . ?
Pb5 I9 3.2119(7) . ?
Pb5 I10 3.2187(7) . ?
Pb5 I11 3.1422(8) . ?
Pb5 I12 3.3957(7) . ?
Pb5 I8 3.1132(7) . ?
Pb5 I7 3.3453(8) . ?
N7 H7 0.8600 . ?
N7 C75 1.335(13) . ?
N7 C71 1.321(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.379(12) . ?
C32 C33 1.365(14) . ?
C23 C22 1.530(12) . ?
C23 C28 1.387(13) . ?
C23 C24 1.372(13) . ?
C59 C60 1.394(12) . ?
C59 C62 1.505(13) . ?
C59 C58 1.372(14) . ?
C17 C18 1.404(11) . ?
C17 C16 1.403(14) . ?
C17 C20 1.491(14) . ?
N8 H8 0.8600 . ?
N8 C43 1.310(15) . ?
N8 C47 1.330(12) . ?
C31 C34 1.488(12) . ?
C31 C30 1.382(13) . ?
N3 H3 0.8600 . ?
N3 C33 1.318(13) . ?
N3 C29 1.331(12) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C76 1.535(12) . ?
C77 C78 1.519(13) . ?
C105 H10A 0.9700 . ?
C105 H10B 0.9700 . ?
C105 C104 1.517(12) . ?
C105 C106 1.526(14) . ?
C86 H86 0.9300 . ?
C86 C87 1.392(12) . ?
C86 C85 1.372(14) . ?
C87 C88 1.359(14) . ?
C87 C90 1.497(13) . ?
C73 C76 1.506(13) . ?
C73 C74 1.395(12) . ?
C73 C72 1.351(13) . ?
C3 C6 1.484(14) . ?
C3 C4 1.388(14) . ?
C3 C2 1.399(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.505(12) . ?
C35 C36 1.528(13) . ?
C93 C92 1.506(12) . ?
C93 C94 1.398(14) . ?
C93 C98 1.403(13) . ?
C104 H10C 0.9700 . ?
C104 H10D 0.9700 . ?
C104 C101 1.505(15) . ?
C33 H33 0.9300 . ?
C1 H1 0.9300 . ?
C1 N1 1.311(14) . ?
C1 C2 1.384(16) . ?
C103 H103 0.9300 . ?
C103 N5 1.323(12) . ?
C103 C102 1.366(15) . ?
C45 C48 1.472(14) . ?
C45 C46 1.384(14) . ?
C45 C44 1.410(12) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.517(13) . ?
C64 C63 1.499(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.527(13) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C91 1.518(13) . ?
N2 H2 0.8600 . ?
N2 C19 1.339(15) . ?
N2 C15 1.336(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.382(14) . ?
C25 C26 1.378(16) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C94 H94 0.9300 . ?
C94 C95 1.380(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.360(16) . ?
C14 H14 0.9300 . ?
C14 C9 1.401(13) . ?
C14 C13 1.395(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.528(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.527(12) . ?
C9 C10 1.362(13) . ?
C9 C8 1.513(11) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C90 1.514(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.359(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.540(13) . ?
C57 H57 0.9300 . ?
C57 N6 1.329(12) . ?
C57 C58 1.371(15) . ?
C111 H111 0.9300 . ?
C111 C112 1.415(13) . ?
C111 C110 1.356(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.493(13) . ?
C88 H88 0.9300 . ?
C88 C89 1.379(14) . ?
N5 H5 0.8600 . ?
N5 C99 1.327(14) . ?
C74 H74 0.9300 . ?
C74 C75 1.354(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(15) . ?
C101 C100 1.370(12) . ?
C101 C102 1.402(14) . ?
C65 C70 1.390(16) . ?
C65 C66 1.360(16) . ?
C11 H11 0.9300 . ?
C11 C10 1.391(12) . ?
C11 C12 1.376(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.401(13) . ?
C18 H18 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.480(12) . ?
C56 H56 0.9300 . ?
C56 C51 1.400(17) . ?
C56 C55 1.395(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(11) . ?
C61 H61 0.9300 . ?
C61 N6 1.328(15) . ?
C72 H72 0.9300 . ?
C72 C71 1.376(14) . ?
C109 H109 0.9300 . ?
C109 C108 1.397(13) . ?
C109 C110 1.377(14) . ?
C4 H4A 0.9300 . ?
C4 C5 1.385(15) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.514(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C70 H70 0.9300 . ?
C70 C69 1.394(15) . ?
C112 H112 0.9300 . ?
C112 C107 1.370(14) . ?
C108 H108 0.9300 . ?
C108 C107 1.385(13) . ?
N1 H1A 0.8600 . ?
N1 C5 1.339(12) . ?
C51 C52 1.410(16) . ?
C106 H10E 0.9700 . ?
C106 H10F 0.9700 . ?
C106 C107 1.498(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(14) . ?
N6 H6 0.8600 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C100 H100 0.9300 . ?
C100 C99 1.386(15) . ?
C10 H10 0.9300 . ?
C110 H110 0.9300 . ?
C37 C38 1.358(16) . ?
C37 C36 1.531(13) . ?
C37 C42 1.419(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(13) . ?
N4 H4 0.8600 . ?
N4 C85 1.346(14) . ?
N4 C89 1.316(12) . ?
C99 H99 0.9300 . ?
C58 H58 0.9300 . ?
C97 H97 0.9300 . ?
C97 C96 1.382(17) . ?
C97 C98 1.363(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(15) . ?
C24 H24 0.9300 . ?
C75 H75 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C2 H2A 0.9300 . ?
C85 H85 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.346(17) . ?
C80 C81 1.389(15) . ?
C84 H84 0.9300 . ?
C84 C79 1.406(15) . ?
C84 C83 1.374(16) . ?
C102 H102 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.369(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.357(14) . ?
C71 H71 0.9300 . ?
C96 H96 0.9300 . ?
C96 C95 1.346(16) . ?
C89 H89 0.9300 . ?
C98 H98 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.379(14) . ?
C53 C54 1.38(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(15) . ?
C5 H5A 0.9300 . ?
C13 H13 0.9300 . ?
C44 H44 0.9300 . ?
C52 H52 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.362(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C47 H47 0.9300 . ?
C95 H95 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.367(19) . ?
C40 C41 1.36(2) . ?
C39 H39 0.9300 . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.370(15) . ?
C55 H55 0.9300 . ?
C55 C54 1.35(2) . ?
C42 H42 0.9300 . ?
C54 H54 0.9300 . ?
C26 H26 0.9300 . ?
C82 H82 0.9300 . ?
C82 C83 1.36(2) . ?
C82 C81 1.383(19) . ?
C83 H83 0.9300 . ?
C81 H81 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C66 H66 0.9300 . ?
C66 C67 1.402(16) . ?
C68 H68 0.9300 . ?
C68 C67 1.35(2) . ?
C68 C69 1.39(2) . ?
C67 H67 0.9300 . ?
C69 H69 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Pb1 I2 180.00(2) . 2_666 ?
I3 Pb1 I2 97.788(16) . 2_666 ?
I3 Pb1 I2 97.790(16) 2_666 . ?
I3 Pb1 I2 82.210(16) 2_666 2_666 ?
I3 Pb1 I2 82.211(16) . . ?
I3 Pb1 I3 180.0 2_666 . ?
I3 Pb1 I1 83.807(19) . . ?
I3 Pb1 I1 83.807(19) 2_666 2_666 ?
I3 Pb1 I1 96.194(19) 2_666 . ?
I3 Pb1 I1 96.192(19) . 2_666 ?
I1 Pb1 I2 87.475(16) 2_666 2_666 ?
I1 Pb1 I2 87.477(16) . . ?
I1 Pb1 I2 92.523(16) . 2_666 ?
I1 Pb1 I2 92.525(16) 2_666 . ?
I1 Pb1 I1 180.0 . 2_666 ?
I6 Pb3 I6 180.0 . 2_656 ?
I5 Pb3 I6 82.184(17) 2_656 2_656 ?
I5 Pb3 I6 97.815(17) . 2_656 ?
I5 Pb3 I6 97.818(17) 2_656 . ?
I5 Pb3 I6 82.183(17) . . ?
I5 Pb3 I5 180.00(3) . 2_656 ?
I4 Pb3 I6 92.187(17) 2_656 . ?
I4 Pb3 I6 87.815(16) . . ?
I4 Pb3 I6 92.186(16) . 2_656 ?
I4 Pb3 I6 87.812(16) 2_656 2_656 ?
I4 Pb3 I5 97.181(17) 2_656 . ?
I4 Pb3 I5 82.819(17) 2_656 2_656 ?
I4 Pb3 I5 97.183(17) . 2_656 ?
I4 Pb3 I5 82.818(17) . . ?
I4 Pb3 I4 180.0 . 2_656 ?
I10 Pb6 I14 94.224(18) . . ?
I10 Pb6 I11 81.997(18) . . ?
I11 Pb6 I14 102.23(2) . . ?
I13 Pb6 I10 93.84(2) . . ?
I13 Pb6 I14 82.781(19) . . ?
I13 Pb6 I11 173.66(2) . . ?
I13 Pb6 I15 87.008(19) . . ?
I13 Pb6 I12 91.27(2) . . ?
I15 Pb6 I10 179.00(2) . . ?
I15 Pb6 I14 85.354(18) . . ?
I15 Pb6 I11 97.204(19) . . ?
I12 Pb6 I10 90.353(19) . . ?
I12 Pb6 I14 172.72(2) . . ?
I12 Pb6 I11 84.003(19) . . ?
I12 Pb6 I15 90.157(19) . . ?
I17 Pb7 I13 99.207(18) . . ?
I17 Pb7 I15 177.78(2) . . ?
I17 Pb7 I16 84.003(18) . . ?
I14 Pb7 I17 89.338(19) . . ?
I14 Pb7 I13 82.593(19) . . ?
I14 Pb7 I15 89.487(19) . . ?
I14 Pb7 I16 172.611(19) . . ?
I13 Pb7 I16 101.60(2) . . ?
I15 Pb7 I13 82.508(17) . . ?
I15 Pb7 I16 97.061(19) . . ?
I18 Pb7 I17 85.574(18) . . ?
I18 Pb7 I14 92.62(2) . . ?
I18 Pb7 I13 173.16(2) . . ?
I18 Pb7 I15 92.60(2) . . ?
I18 Pb7 I16 83.70(2) . . ?
I6 Pb2 I3 87.57(2) . . ?
I2 Pb2 I6 91.475(19) . . ?
I2 Pb2 I3 81.916(18) . . ?
I5 Pb2 I6 82.903(19) . . ?
I5 Pb2 I2 86.104(18) . . ?
I5 Pb2 I3 164.49(2) . . ?
I4 Pb2 I6 89.170(19) . . ?
I4 Pb2 I2 169.50(2) . . ?
I4 Pb2 I5 83.578(19) . . ?
I4 Pb2 I3 108.58(2) . . ?
I1 Pb2 I6 171.13(2) . . ?
I1 Pb2 I2 88.841(19) . . ?
I1 Pb2 I5 105.96(2) . . ?
I1 Pb2 I3 83.696(19) . . ?
I1 Pb2 I4 92.133(19) . . ?
I17 Pb4 I9 179.87(2) 1_565 . ?
I17 Pb4 I18 81.831(17) 1_565 1_565 ?
I17 Pb4 I8 95.919(18) 1_565 . ?
I9 Pb4 I18 98.293(19) . 1_565 ?
I9 Pb4 I8 84.018(18) . . ?
I18 Pb4 I8 97.97(2) 1_565 . ?
I7 Pb4 I17 95.276(19) . 1_565 ?
I7 Pb4 I9 84.602(19) . . ?
I7 Pb4 I18 176.62(2) . 1_565 ?
I7 Pb4 I8 84.03(2) . . ?
I16 Pb4 I17 88.730(19) 1_565 1_565 ?
I16 Pb4 I9 91.331(19) 1_565 . ?
I16 Pb4 I18 83.98(2) 1_565 1_565 ?
I16 Pb4 I8 175.163(19) 1_565 . ?
I16 Pb4 I7 94.23(2) 1_565 . ?
I24 Pb10 I24 180.00(2) . 2 ?
I22 Pb10 I24 97.796(16) 2 . ?
I22 Pb10 I24 82.203(16) 2 2 ?
I22 Pb10 I24 82.204(17) . . ?
I22 Pb10 I24 97.796(16) . 2 ?
I22 Pb10 I22 180.0 2 . ?
I22 Pb10 I23 82.701(17) 2 2 ?
I22 Pb10 I23 97.299(17) . 2 ?
I22 Pb10 I23 97.299(17) 2 . ?
I23 Pb10 I24 87.861(17) . . ?
I23 Pb10 I24 87.860(17) 2 2 ?
I23 Pb10 I24 92.140(17) . 2 ?
I23 Pb10 I24 92.139(17) 2 . ?
I23 Pb10 I22 82.701(17) . . ?
I23 Pb10 I23 180.0 . 2 ?
I20 Pb8 I20 180.0 2_565 . ?
I21 Pb8 I20 82.209(16) 2_565 2_565 ?
I21 Pb8 I20 97.791(16) 2_565 . ?
I21 Pb8 I20 82.210(16) . . ?
I21 Pb8 I20 97.790(16) . 2_565 ?
I21 Pb8 I21 180.0 2_565 . ?
I21 Pb8 I19 96.105(18) . 2_565 ?
I21 Pb8 I19 83.894(18) 2_565 2_565 ?
I21 Pb8 I19 83.893(18) . . ?
I21 Pb8 I19 96.108(18) 2_565 . ?
I19 Pb8 I20 92.476(16) . 2_565 ?
I19 Pb8 I20 87.524(16) 2_565 2_565 ?
I19 Pb8 I20 87.524(16) . . ?
I19 Pb8 I20 92.476(16) 2_565 . ?
I19 Pb8 I19 180.0 . 2_565 ?
I20 Pb9 I24 91.494(19) . . ?
I20 Pb9 I21 82.045(18) . . ?
I24 Pb9 I21 87.49(2) . . ?
I22 Pb9 I20 86.141(18) . . ?
I22 Pb9 I24 82.775(19) . . ?
I22 Pb9 I21 164.48(2) . . ?
I23 Pb9 I20 169.44(2) . . ?
I23 Pb9 I24 89.172(18) . . ?
I23 Pb9 I22 83.490(19) . . ?
I23 Pb9 I21 108.51(2) . . ?
I23 Pb9 I19 92.088(19) . . ?
I19 Pb9 I20 88.895(18) . . ?
I19 Pb9 I24 171.03(2) . . ?
I19 Pb9 I22 106.20(2) . . ?
I19 Pb9 I21 83.68(2) . . ?
I9 Pb5 I10 177.77(2) . . ?
I9 Pb5 I12 93.274(18) . . ?
I9 Pb5 I7 81.393(18) . . ?
I10 Pb5 I12 85.810(18) . . ?
I10 Pb5 I7 96.73(2) . . ?
I11 Pb5 I9 96.25(2) . . ?
I11 Pb5 I10 85.660(19) . . ?
I11 Pb5 I12 83.100(19) . . ?
I11 Pb5 I7 177.12(2) . . ?
I8 Pb5 I9 89.037(19) . . ?
I8 Pb5 I10 92.01(2) . . ?
I8 Pb5 I11 92.82(2) . . ?
I8 Pb5 I12 175.51(2) . . ?
I8 Pb5 I7 85.496(19) . . ?
I7 Pb5 I12 98.65(2) . . ?
Pb4 I17 Pb7 79.045(16) 1_545 . ?
Pb9 I20 Pb8 76.995(15) . . ?
Pb2 I6 Pb3 76.673(16) . . ?
Pb9 I24 Pb10 76.718(16) . . ?
Pb2 I2 Pb1 77.087(14) . . ?
Pb5 I9 Pb4 78.588(16) . . ?
Pb5 I10 Pb6 77.861(16) . . ?
Pb9 I22 Pb10 77.999(17) . . ?
Pb7 I14 Pb6 76.754(17) . . ?
Pb2 I5 Pb3 77.926(17) . . ?
Pb5 I11 Pb6 77.008(18) . . ?
Pb6 I13 Pb7 77.288(18) . . ?
Pb6 I15 Pb7 78.423(16) . . ?
Pb6 I12 Pb5 76.770(17) . . ?
Pb7 I18 Pb4 77.904(19) . 1_545 ?
Pb8 I21 Pb9 77.497(17) . . ?
Pb1 I3 Pb2 77.539(17) . . ?
Pb9 I23 Pb10 78.566(15) . . ?
Pb9 I19 Pb8 78.736(17) . . ?
Pb2 I4 Pb3 78.512(16) . . ?
Pb5 I8 Pb4 77.085(18) . . ?
Pb2 I1 Pb1 78.802(17) . . ?
Pb4 I7 Pb5 77.694(19) . . ?
Pb4 I16 Pb7 76.945(17) 1_545 . ?
C75 N7 H7 118.3 . . ?
C71 N7 H7 118.3 . . ?
C71 N7 C75 123.4(9) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C33 C32 C31 121.5(10) . . ?
C28 C23 C22 118.8(9) . . ?
C24 C23 C22 121.2(9) . . ?
C24 C23 C28 120.0(9) . . ?
C60 C59 C62 119.1(9) . . ?
C58 C59 C60 117.7(9) . . ?
C58 C59 C62 123.1(8) . . ?
C18 C17 C20 121.4(10) . . ?
C16 C17 C18 115.8(9) . . ?
C16 C17 C20 122.8(8) . . ?
C43 N8 H8 118.9 . . ?
C43 N8 C47 122.2(10) . . ?
C47 N8 H8 118.9 . . ?
C32 C31 C34 121.0(9) . . ?
C32 C31 C30 117.2(9) . . ?
C30 C31 C34 121.8(9) . . ?
C33 N3 H3 119.1 . . ?
C33 N3 C29 121.9(9) . . ?
C29 N3 H3 119.1 . . ?
H77A C77 H77B 108.0 . . ?
C76 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C78 C77 C76 111.2(8) . . ?
H10A C105 H10B 108.1 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 C106 110.7(8) . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C85 C86 C87 119.5(10) . . ?
C86 C87 C90 119.9(9) . . ?
C88 C87 C86 118.1(9) . . ?
C88 C87 C90 122.0(8) . . ?
C74 C73 C76 119.3(9) . . ?
C72 C73 C76 123.2(9) . . ?
C72 C73 C74 117.4(10) . . ?
C4 C3 C6 124.2(8) . . ?
C4 C3 C2 116.7(10) . . ?
C2 C3 C6 119.0(9) . . ?
H35A C35 H35B 107.9 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.1(8) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C94 C93 C92 121.8(9) . . ?
C94 C93 C98 116.9(9) . . ?
C98 C93 C92 121.3(10) . . ?
C105 C104 H10C 107.6 . . ?
C105 C104 H10D 107.6 . . ?
H10C C104 H10D 107.0 . . ?
C101 C104 C105 119.1(9) . . ?
C101 C104 H10C 107.6 . . ?
C101 C104 H10D 107.6 . . ?
C32 C33 H33 120.3 . . ?
N3 C33 C32 119.4(9) . . ?
N3 C33 H33 120.3 . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.4(10) . . ?
C2 C1 H1 119.8 . . ?
N5 C103 H103 119.9 . . ?
N5 C103 C102 120.2(10) . . ?
C102 C103 H103 119.9 . . ?
C46 C45 C48 123.3(8) . . ?
C46 C45 C44 115.9(10) . . ?
C44 C45 C48 120.6(9) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C63 C64 C65 112.5(8) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 C23 112.2(8) . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C93 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C93 C92 C91 112.5(9) . . ?
H92A C92 H92B 107.8 . . ?
C91 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
C19 N2 H2 119.0 . . ?
C15 N2 H2 119.0 . . ?
C15 N2 C19 122.0(10) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.2(11) . . ?
C77 C76 H76A 108.4 . . ?
C77 C76 H76B 108.4 . . ?
C73 C76 C77 115.4(8) . . ?
C73 C76 H76A 108.4 . . ?
C73 C76 H76B 108.4 . . ?
H76A C76 H76B 107.5 . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.6(10) . . ?
C95 C94 H94 119.7 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(11) . . ?
C61 C60 H60 119.7 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C9 119.7(10) . . ?
C45 C48 H48A 108.1 . . ?
C45 C48 H48B 108.1 . . ?
C45 C48 C49 116.9(9) . . ?
H48A C48 H48B 107.3 . . ?
C49 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C59 C62 H62A 108.0 . . ?
C59 C62 H62B 108.0 . . ?
C59 C62 C63 117.3(8) . . ?
H62A C62 H62B 107.2 . . ?
C63 C62 H62A 108.0 . . ?
C63 C62 H62B 108.0 . . ?
C14 C9 C8 119.9(9) . . ?
C10 C9 C14 118.1(9) . . ?
C10 C9 C8 122.0(9) . . ?
C92 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
C90 C91 C92 112.4(8) . . ?
C90 C91 H91A 109.1 . . ?
C90 C91 H91B 109.1 . . ?
N2 C19 H19 120.5 . . ?
N2 C19 C18 119.0(9) . . ?
C18 C19 H19 120.5 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C48 C49 C50 114.8(8) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
N6 C57 H57 119.9 . . ?
N6 C57 C58 120.2(11) . . ?
C58 C57 H57 119.9 . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.1(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.8(8) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.3(9) . . ?
C89 C88 H88 119.8 . . ?
C103 N5 H5 118.3 . . ?
C103 N5 C99 123.5(10) . . ?
C99 N5 H5 118.3 . . ?
C73 C74 H74 119.1 . . ?
C75 C74 C73 121.8(10) . . ?
C75 C74 H74 119.1 . . ?
N8 C43 H43 120.0 . . ?
N8 C43 C44 120.0(9) . . ?
C44 C43 H43 120.0 . . ?
C100 C101 C104 121.6(10) . . ?
C100 C101 C102 116.7(10) . . ?
C102 C101 C104 121.7(9) . . ?
C70 C65 C64 119.3(11) . . ?
C66 C65 C64 121.6(12) . . ?
C66 C65 C70 118.9(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.1(11) . . ?
C23 C28 H28 120.4 . . ?
C23 C28 C27 119.2(10) . . ?
C27 C28 H28 120.4 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(11) . . ?
C19 C18 H18 119.0 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C20 C21 C22 112.6(9) . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C51 C56 H56 120.1 . . ?
C51 C56 C55 119.8(14) . . ?
C55 C56 H56 120.1 . . ?
C3 C6 H6A 108.0 . . ?
C3 C6 H6B 108.0 . . ?
C3 C6 C7 117.1(9) . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C60 C61 H61 120.2 . . ?
N6 C61 C60 119.5(9) . . ?
N6 C61 H61 120.2 . . ?
C73 C72 H72 119.8 . . ?
C73 C72 C71 120.5(10) . . ?
C71 C72 H72 119.8 . . ?
C108 C109 H109 118.7 . . ?
C110 C109 H109 118.7 . . ?
C110 C109 C108 122.5(9) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4A 119.8 . . ?
C77 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C77 C78 C79 112.8(8) . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 109.0 . . ?
C79 C78 H78B 109.0 . . ?
C31 C34 C35 116.9(9) . . ?
C31 C34 H34A 108.1 . . ?
C31 C34 H34B 108.1 . . ?
C35 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
C65 C70 H70 119.4 . . ?
C65 C70 C69 121.3(13) . . ?
C69 C70 H70 119.4 . . ?
C111 C112 H112 119.4 . . ?
C107 C112 C111 121.2(9) . . ?
C107 C112 H112 119.4 . . ?
C109 C108 H108 120.6 . . ?
C107 C108 C109 118.8(10) . . ?
C107 C108 H108 120.6 . . ?
C1 N1 H1A 119.0 . . ?
C1 N1 C5 121.9(10) . . ?
C5 N1 H1A 119.0 . . ?
C56 C51 C50 121.6(12) . . ?
C56 C51 C52 118.9(10) . . ?
C52 C51 C50 119.4(10) . . ?
C105 C106 H10E 108.6 . . ?
C105 C106 H10F 108.6 . . ?
H10E C106 H10F 107.6 . . ?
C107 C106 C105 114.6(8) . . ?
C107 C106 H10E 108.6 . . ?
C107 C106 H10F 108.6 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.8(8) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C57 N6 H6 119.0 . . ?
C61 N6 C57 122.0(10) . . ?
C61 N6 H6 119.0 . . ?
C87 C90 C91 116.9(9) . . ?
C87 C90 H90A 108.1 . . ?
C87 C90 H90B 108.1 . . ?
C91 C90 H90A 108.1 . . ?
C91 C90 H90B 108.1 . . ?
H90A C90 H90B 107.3 . . ?
C101 C100 H100 118.8 . . ?
C101 C100 C99 122.3(10) . . ?
C99 C100 H100 118.8 . . ?
C9 C10 C11 121.6(10) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C111 C110 C109 118.4(10) . . ?
C111 C110 H110 120.8 . . ?
C109 C110 H110 120.8 . . ?
C38 C37 C36 121.3(11) . . ?
C38 C37 C42 118.6(11) . . ?
C42 C37 C36 120.0(12) . . ?
N3 C29 H29 119.8 . . ?
N3 C29 C30 120.4(10) . . ?
C30 C29 H29 119.8 . . ?
C85 N4 H4 119.7 . . ?
C89 N4 H4 119.7 . . ?
C89 N4 C85 120.6(9) . . ?
C112 C107 C108 119.0(9) . . ?
C112 C107 C106 121.3(9) . . ?
C108 C107 C106 119.7(10) . . ?
N5 C99 C100 117.4(9) . . ?
N5 C99 H99 121.3 . . ?
C100 C99 H99 121.3 . . ?
C59 C58 C57 119.9(9) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C98 C97 C96 120.5(11) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(9) . . ?
C13 C12 H12 120.5 . . ?
C23 C24 C25 119.9(11) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N7 C75 C74 117.7(9) . . ?
N7 C75 H75 121.2 . . ?
C74 C75 H75 121.2 . . ?
C64 C63 C62 114.3(8) . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 C3 120.4(11) . . ?
C1 C2 H2A 119.8 . . ?
C86 C85 H85 119.8 . . ?
N4 C85 C86 120.4(9) . . ?
N4 C85 H85 119.8 . . ?
C79 C80 H80 118.9 . . ?
C79 C80 C81 122.3(13) . . ?
C81 C80 H80 118.9 . . ?
C79 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C83 C84 C79 119.5(13) . . ?
C103 C102 C101 119.8(9) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(11) . . ?
C26 C27 H27 119.6 . . ?
C9 C8 C7 115.8(8) . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.5(9) . . ?
C47 C46 H46 119.2 . . ?
N7 C71 C72 119.2(10) . . ?
N7 C71 H71 120.4 . . ?
C72 C71 H71 120.4 . . ?
C97 C96 H96 120.2 . . ?
C95 C96 C97 119.6(10) . . ?
C95 C96 H96 120.2 . . ?
C80 C79 C78 122.3(11) . . ?
C80 C79 C84 118.4(11) . . ?
C84 C79 C78 119.2(12) . . ?
C88 C89 H89 119.6 . . ?
N4 C89 C88 120.9(11) . . ?
N4 C89 H89 119.6 . . ?
C93 C98 H98 119.4 . . ?
C97 C98 C93 121.2(11) . . ?
C97 C98 H98 119.4 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.9(14) . . ?
C54 C53 H53 120.1 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(13) . . ?
C39 C38 H38 119.9 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 C4 119.9(10) . . ?
N1 C5 H5A 120.0 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.3(10) . . ?
C12 C13 H13 119.4 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.1(11) . . ?
C43 C44 H44 119.9 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.7(12) . . ?
C53 C52 H52 120.1 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(9) . . ?
C15 C16 H16 119.8 . . ?
C35 C36 C37 112.6(8) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
N8 C47 C46 120.2(11) . . ?
N8 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.2(11) . . ?
C96 C95 H95 119.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.5(13) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(15) . . ?
C40 C39 H39 119.6 . . ?
N2 C15 C16 120.6(11) . . ?
N2 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C31 C30 C29 119.6(9) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(13) . . ?
C42 C41 H41 119.6 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.2(16) . . ?
C54 C55 H55 119.9 . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.8(13) . . ?
C41 C42 H42 120.1 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.5(13) . . ?
C55 C54 H54 119.3 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.1(10) . . ?
C27 C26 H26 120.5 . . ?
C83 C82 H82 120.4 . . ?
C83 C82 C81 119.3(13) . . ?
C81 C82 H82 120.4 . . ?
C84 C83 H83 119.2 . . ?
C82 C83 C84 121.5(14) . . ?
C82 C83 H83 119.2 . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 119.0(14) . . ?
C82 C81 H81 120.5 . . ?
C17 C20 H20A 108.0 . . ?
C17 C20 H20B 108.0 . . ?
C21 C20 C17 117.1(9) . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.3(14) . . ?
C67 C66 H66 119.4 . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.7(14) . . ?
C69 C68 H68 118.7 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.6(15) . . ?
C68 C67 H67 120.7 . . ?
C70 C69 C68 117.3(14) . . ?
C70 C69 H69 121.4 . . ?
C68 C69 H69 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 C31 C34 C35 160.0(11) . . . . ?
C32 C31 C30 C29 -2.5(17) . . . . ?
C23 C22 C21 C20 177.4(9) . . . . ?
C23 C28 C27 C26 -0.6(17) . . . . ?
C59 C60 C61 N6 -1.1(18) . . . . ?
C59 C62 C63 C64 -74.1(13) . . . . ?
C17 C16 C15 N2 0.3(19) . . . . ?
N8 C43 C44 C45 -0.8(17) . . . . ?
C31 C32 C33 N3 -2.5(18) . . . . ?
N3 C29 C30 C31 0.8(19) . . . . ?
C77 C78 C79 C80 -111.4(13) . . . . ?
C77 C78 C79 C84 67.5(14) . . . . ?
C105 C104 C101 C100 -174.3(9) . . . . ?
C105 C104 C101 C102 5.0(15) . . . . ?
C105 C106 C107 C112 -110.2(12) . . . . ?
C105 C106 C107 C108 70.1(13) . . . . ?
C86 C87 C88 C89 2.3(16) . . . . ?
C86 C87 C90 C91 -160.6(9) . . . . ?
C87 C86 C85 N4 3.8(17) . . . . ?
C87 C88 C89 N4 1.0(17) . . . . ?
C73 C74 C75 N7 -1.3(17) . . . . ?
C73 C72 C71 N7 -3.3(19) . . . . ?
C3 C6 C7 C8 177.8(9) . . . . ?
C3 C4 C5 N1 -3.1(16) . . . . ?
C93 C92 C91 C90 176.1(8) . . . . ?
C93 C94 C95 C96 0.7(17) . . . . ?
C104 C105 C106 C107 -178.6(9) . . . . ?
C104 C101 C100 C99 -178.8(11) . . . . ?
C104 C101 C102 C103 -179.2(10) . . . . ?
C33 C32 C31 C34 -177.1(11) . . . . ?
C33 C32 C31 C30 3.4(17) . . . . ?
C33 N3 C29 C30 0.2(18) . . . . ?
C1 N1 C5 C4 2.0(17) . . . . ?
C103 N5 C99 C100 -0.3(17) . . . . ?
C45 C48 C49 C50 -71.5(13) . . . . ?
C45 C46 C47 N8 1.0(18) . . . . ?
C64 C65 C70 C69 -175.1(9) . . . . ?
C64 C65 C66 C67 174.7(10) . . . . ?
C22 C23 C28 C27 180.0(10) . . . . ?
C22 C23 C24 C25 180.0(10) . . . . ?
C22 C21 C20 C17 174.1(10) . . . . ?
C92 C93 C94 C95 179.7(10) . . . . ?
C92 C93 C98 C97 179.4(10) . . . . ?
C92 C91 C90 C87 173.3(9) . . . . ?
N2 C19 C18 C17 3.1(17) . . . . ?
C76 C77 C78 C79 -174.6(10) . . . . ?
C76 C73 C74 C75 -176.7(11) . . . . ?
C76 C73 C72 C71 178.9(11) . . . . ?
C94 C93 C92 C91 114.9(11) . . . . ?
C94 C93 C98 C97 -0.6(16) . . . . ?
C60 C59 C62 C63 155.2(9) . . . . ?
C60 C59 C58 C57 2.8(16) . . . . ?
C60 C61 N6 C57 0.0(19) . . . . ?
C14 C9 C10 C11 3.5(17) . . . . ?
C14 C9 C8 C7 69.6(13) . . . . ?
C48 C45 C46 C47 -174.2(10) . . . . ?
C48 C45 C44 C43 174.3(10) . . . . ?
C48 C49 C50 C51 -175.3(10) . . . . ?
C62 C59 C60 C61 178.2(11) . . . . ?
C62 C59 C58 C57 -175.7(10) . . . . ?
C9 C14 C13 C12 4.6(17) . . . . ?
C19 N2 C15 C16 -0.9(18) . . . . ?
C49 C50 C51 C56 -77.8(14) . . . . ?
C49 C50 C51 C52 98.5(12) . . . . ?
C111 C112 C107 C108 0.9(17) . . . . ?
C111 C112 C107 C106 -178.8(10) . . . . ?
C50 C51 C52 C53 -175.5(10) . . . . ?
C88 C87 C90 C91 21.3(15) . . . . ?
N5 C103 C102 C101 -2.1(16) . . . . ?
C74 C73 C76 C77 158.8(10) . . . . ?
C74 C73 C72 C71 1.3(18) . . . . ?
C43 N8 C47 C46 -2.0(18) . . . . ?
C101 C100 C99 N5 -1.9(18) . . . . ?
C65 C64 C63 C62 -175.6(9) . . . . ?
C65 C70 C69 C68 1.1(17) . . . . ?
C65 C66 C67 C68 -1(2) . . . . ?
C11 C12 C13 C14 -4.7(18) . . . . ?
C28 C23 C22 C21 117.9(11) . . . . ?
C28 C23 C24 C25 -1.3(16) . . . . ?
C28 C27 C26 C25 0.1(18) . . . . ?
C18 C17 C16 C15 1.9(16) . . . . ?
C18 C17 C20 C21 -162.6(10) . . . . ?
C56 C51 C52 C53 0.9(16) . . . . ?
C56 C55 C54 C53 -1(2) . . . . ?
C6 C3 C4 C5 -179.2(10) . . . . ?
C6 C3 C2 C1 -178.9(10) . . . . ?
C6 C7 C8 C9 -179.1(8) . . . . ?
C72 C73 C76 C77 -18.7(17) . . . . ?
C72 C73 C74 C75 0.9(17) . . . . ?
C109 C108 C107 C112 -0.8(16) . . . . ?
C109 C108 C107 C106 179.0(9) . . . . ?
C4 C3 C6 C7 3.7(15) . . . . ?
C4 C3 C2 C1 0.0(16) . . . . ?
C78 C77 C76 C73 -173.4(10) . . . . ?
C34 C31 C30 C29 178.0(11) . . . . ?
C34 C35 C36 C37 -174.9(10) . . . . ?
C70 C65 C66 C67 0.7(17) . . . . ?
C112 C111 C110 C109 -1.3(18) . . . . ?
C108 C109 C110 C111 1.5(17) . . . . ?
N1 C1 C2 C3 -1.1(18) . . . . ?
C51 C56 C55 C54 -1(2) . . . . ?
C106 C105 C104 C101 177.9(9) . . . . ?
N6 C57 C58 C59 -3.8(18) . . . . ?
C90 C87 C88 C89 -179.6(10) . . . . ?
C100 C101 C102 C103 0.1(15) . . . . ?
C10 C9 C8 C7 -108.7(12) . . . . ?
C10 C11 C12 C13 4.3(18) . . . . ?
C110 C111 C112 C107 0.1(18) . . . . ?
C110 C109 C108 C107 -0.5(17) . . . . ?
C37 C38 C39 C40 0.9(19) . . . . ?
C29 N3 C33 C32 0.6(18) . . . . ?
C58 C59 C60 C61 -0.4(16) . . . . ?
C58 C59 C62 C63 -26.3(15) . . . . ?
C58 C57 N6 C61 2.4(18) . . . . ?
C97 C96 C95 C94 -0.2(18) . . . . ?
C12 C11 C10 C9 -3.8(18) . . . . ?
C24 C23 C22 C21 -63.3(13) . . . . ?
C24 C23 C28 C27 1.2(16) . . . . ?
C24 C25 C26 C27 -0.2(18) . . . . ?
C75 N7 C71 C72 3.0(19) . . . . ?
C63 C64 C65 C70 96.9(12) . . . . ?
C63 C64 C65 C66 -77.1(14) . . . . ?
C2 C3 C6 C7 -177.5(9) . . . . ?
C2 C3 C4 C5 2.0(15) . . . . ?
C2 C1 N1 C5 0.1(18) . . . . ?
C85 C86 C87 C88 -4.7(15) . . . . ?
C85 C86 C87 C90 177.2(10) . . . . ?
C85 N4 C89 C88 -2.0(17) . . . . ?
C102 C103 N5 C99 2.3(17) . . . . ?
C102 C101 C100 C99 1.9(16) . . . . ?
C8 C9 C10 C11 -178.1(10) . . . . ?
C46 C45 C48 C49 -30.5(15) . . . . ?
C46 C45 C44 C43 -0.2(15) . . . . ?
C71 N7 C75 C74 -0.8(18) . . . . ?
C96 C97 C98 C93 1.1(17) . . . . ?
C79 C80 C81 C82 -1(2) . . . . ?
C79 C84 C83 C82 2.1(19) . . . . ?
C89 N4 C85 C86 -0.5(17) . . . . ?
C98 C93 C92 C91 -65.1(13) . . . . ?
C98 C93 C94 C95 -0.3(16) . . . . ?
C98 C97 C96 C95 -0.7(18) . . . . ?
C38 C37 C36 C35 -113.9(13) . . . . ?
C38 C37 C42 C41 -0.1(17) . . . . ?
C13 C14 C9 C10 -3.9(16) . . . . ?
C13 C14 C9 C8 177.8(9) . . . . ?
C44 C45 C48 C49 155.5(9) . . . . ?
C44 C45 C46 C47 0.1(16) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C16 C17 C18 C19 -3.6(16) . . . . ?
C16 C17 C20 C21 17.3(16) . . . . ?
C36 C35 C34 C31 -171.0(11) . . . . ?
C36 C37 C38 C39 179.1(10) . . . . ?
C36 C37 C42 C41 -179.9(10) . . . . ?
C47 N8 C43 C44 1.9(18) . . . . ?
C40 C41 C42 C37 0.6(19) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C15 N2 C19 C18 -0.8(17) . . . . ?
C30 C31 C34 C35 -20.6(17) . . . . ?
C41 C40 C39 C38 0(2) . . . . ?
C55 C56 C51 C50 177.0(11) . . . . ?
C55 C56 C51 C52 0.7(17) . . . . ?
C42 C37 C38 C39 -0.6(17) . . . . ?
C42 C37 C36 C35 65.9(14) . . . . ?
C54 C53 C52 C51 -2.4(18) . . . . ?
C26 C25 C24 C23 0.8(17) . . . . ?
C83 C84 C79 C78 179.8(10) . . . . ?
C83 C84 C79 C80 -1.3(17) . . . . ?
C83 C82 C81 C80 1(2) . . . . ?
C81 C80 C79 C78 179.4(11) . . . . ?
C81 C80 C79 C84 0.5(18) . . . . ?
C81 C82 C83 C84 -2(2) . . . . ?
C20 C17 C18 C19 176.3(11) . . . . ?
C20 C17 C16 C15 -178.1(11) . . . . ?
C66 C65 C70 C69 -0.9(16) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C69 C68 C67 C66 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240415_lp1_0m
_database_code_depnum_ccdc_archive 'CCDC 2447205'
loop_
_audit_author_name
_audit_author_address
'Mengge Zhang'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-04-28 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pb2, C13 H16 N2'
_chemical_formula_sum            'C13 H16 I6 N2 Pb2'
_chemical_formula_weight         1376.06
_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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8636(11)
_cell_length_b                   4.6503(2)
_cell_length_c                   23.0345(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.197(2)
_cell_angle_gamma                90
_cell_volume                     2570.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7394
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.035
_shelx_estimated_absorpt_T_min   0.018
_exptl_absorpt_coefficient_mu    20.291
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1529 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.4416.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.556
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20663
_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         30.698
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2903
_reflns_number_total             3980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00287(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.051
_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)+(0.0137P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), N00A(H00C), C00B(H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pb01 Pb 0.30020(2) 0.42575(4) 0.33830(2) 0.03707(7) Uani 1 1 d . . . . .
I002 I 0.26180(2) 0.91993(6) 0.41602(2) 0.03943(8) Uani 1 1 d . . . . .
I003 I 0.41460(2) 0.44560(6) 0.42503(2) 0.04385(9) Uani 1 1 d . . . . .
I004 I 0.33494(2) -0.06897(7) 0.25543(2) 0.04368(9) Uani 1 1 d . . . . .
C005 C 0.500000 0.2353(13) 0.750000 0.0366(14) Uani 1 2 d S T P . .
H00A H 0.528120 0.112764 0.740539 0.044 Uiso 0.5 1 calc R U P . .
H00B H 0.471879 0.112775 0.759461 0.044 Uiso 0.5 1 calc R U P . .
C006 C 0.3614(2) 0.1171(10) 0.5668(2) 0.0463(12) Uani 1 1 d . . . . .
H006 H 0.323003 0.129862 0.550921 0.056 Uiso 1 1 calc R U . . .
C007 C 0.44427(19) 0.2547(9) 0.64110(18) 0.0348(9) Uani 1 1 d . . . . .
C008 C 0.3874(2) 0.2673(11) 0.6176(2) 0.0445(11) Uani 1 1 d . . . . .
H008 H 0.366159 0.379828 0.636656 0.053 Uiso 1 1 calc R U . . .
C009 C 0.4469(2) -0.0691(10) 0.5606(2) 0.0451(12) Uani 1 1 d . . . . .
H009 H 0.466930 -0.182841 0.540415 0.054 Uiso 1 1 calc R U . . .
N00A N 0.39194(18) -0.0469(8) 0.54045(18) 0.0431(9) Uani 1 1 d . . . . .
H00C H 0.375331 -0.142997 0.508949 0.052 Uiso 1 1 calc R U . . .
C00B C 0.4739(2) 0.0782(9) 0.6116(2) 0.0413(11) Uani 1 1 d . . . . .
H00D H 0.512245 0.059785 0.626616 0.050 Uiso 1 1 calc R U . . .
C1 C 0.4735(2) 0.4199(9) 0.6960(2) 0.0471(12) Uani 1 1 d . . . . .
H1A H 0.446865 0.548345 0.706718 0.056 Uiso 1 1 calc R U . . .
H1B H 0.502160 0.537538 0.686367 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 I002 3.2475(4) 1_545 ?
Pb01 I002 3.2085(3) . ?
Pb01 I003 3.0184(4) . ?
Pb01 I004 3.2475(3) . ?
Pb01 I004 3.2824(4) 1_565 ?
C005 H00A 0.9700 . ?
C005 H00B 0.9700 . ?
C005 C1 1.513(5) . ?
C005 C1 1.513(5) 2_656 ?
C006 H006 0.9300 . ?
C006 C008 1.372(6) . ?
C006 N00A 1.330(6) . ?
C007 C008 1.377(6) . ?
C007 C00B 1.392(6) . ?
C007 C1 1.495(6) . ?
C008 H008 0.9300 . ?
C009 H009 0.9300 . ?
C009 N00A 1.327(6) . ?
C009 C00B 1.373(6) . ?
N00A H00C 0.8600 . ?
C00B H00D 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
I002 Pb01 I002 92.157(10) . 1_545 ?
I002 Pb01 I004 88.445(9) 1_545 . ?
I002 Pb01 I004 88.503(9) . 1_565 ?
I002 Pb01 I004 177.810(10) . . ?
I002 Pb01 I004 177.814(10) 1_545 1_565 ?
I003 Pb01 I002 88.593(9) . . ?
I003 Pb01 I002 91.120(10) . 1_545 ?
I003 Pb01 I004 90.979(10) . 1_565 ?
I003 Pb01 I004 93.501(10) . . ?
I004 Pb01 I004 90.819(9) . 1_565 ?
Pb01 I002 Pb01 92.159(9) . 1_565 ?
Pb01 I004 Pb01 90.817(9) . 1_545 ?
H00A C005 H00B 108.1 . . ?
C1 C005 H00A 109.5 . . ?
C1 C005 H00A 109.5 2_656 . ?
C1 C005 H00B 109.5 . . ?
C1 C005 H00B 109.5 2_656 . ?
C1 C005 C1 110.9(5) . 2_656 ?
C008 C006 H006 120.5 . . ?
N00A C006 H006 120.5 . . ?
N00A C006 C008 119.0(5) . . ?
C008 C007 C00B 117.0(4) . . ?
C008 C007 C1 122.1(4) . . ?
C00B C007 C1 120.9(4) . . ?
C006 C008 C007 121.3(5) . . ?
C006 C008 H008 119.4 . . ?
C007 C008 H008 119.4 . . ?
N00A C009 H009 120.4 . . ?
N00A C009 C00B 119.1(5) . . ?
C00B C009 H009 120.4 . . ?
C006 N00A H00C 118.5 . . ?
C009 N00A C006 123.0(4) . . ?
C009 N00A H00C 118.5 . . ?
C007 C00B H00D 119.7 . . ?
C009 C00B C007 120.7(5) . . ?
C009 C00B H00D 119.7 . . ?
C005 C1 H1A 108.6 . . ?
C005 C1 H1B 108.6 . . ?
C007 C1 C005 114.5(4) . . ?
C007 C1 H1A 108.6 . . ?
C007 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?

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
C008 C006 N00A C009 -1.1(7) . . . . ?
C008 C007 C00B C009 1.6(7) . . . . ?
C008 C007 C1 C005 113.6(5) . . . . ?
N00A C006 C008 C007 1.1(7) . . . . ?
N00A C009 C00B C007 -1.7(7) . . . . ?
C00B C007 C008 C006 -1.4(7) . . . . ?
C00B C007 C1 C005 -65.9(6) . . . . ?
C00B C009 N00A C006 1.4(7) . . . . ?
C1 C005 C1 C007 -177.8(5) 2_656 . . . ?
C1 C007 C008 C006 179.1(4) . . . . ?
C1 C007 C00B C009 -178.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
