# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_(3-FPEA)2PbI4
_database_code_depnum_ccdc_archive 'CCDC 2031625'
loop_
_audit_author_name
_audit_author_address
'Xiangxin Tian'
;School of Materials Science and Engineering, Linyi University
China
;
_audit_update_record             
;
2020-09-12 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 F4 I8 N4 Pb2'
_chemical_formula_weight         1990.29

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2018(9)
_cell_length_b                   12.2075(10)
_cell_length_c                   16.8830(13)
_cell_angle_alpha                84.974(3)
_cell_angle_beta                 79.573(2)
_cell_angle_gamma                90.061(2)
_cell_volume                     2463.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5891
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.24

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.683
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.880
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.450
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.1692
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23069
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         28.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11938
_reflns_number_gt                9606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+16.6890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11938
_refine_ls_number_parameters     500
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2508(8) 0.4408(8) 0.8641(5) 0.0443(19) Uani 1 1 d . U . . .
H1 H 0.237211 0.369484 0.849177 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1624(9) 0.4958(10) 0.9130(6) 0.053(2) Uani 1 1 d . U . . .
H2 H 0.090387 0.462808 0.929608 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1861(9) 0.5973(9) 0.9346(6) 0.053(2) Uani 1 1 d . U . . .
H3 H 0.130395 0.636512 0.966960 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2912(10) 0.6420(9) 0.9092(6) 0.054(2) Uani 1 1 d . U . . .
C5 C 0.3740(9) 0.5915(8) 0.8620(6) 0.0460(19) Uani 1 1 d . U . . .
H5 H 0.445128 0.626261 0.845287 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3540(8) 0.4888(7) 0.8384(5) 0.0386(17) Uani 1 1 d . U . . .
C7 C 0.4434(8) 0.4305(8) 0.7841(5) 0.0436(19) Uani 1 1 d . U . . .
H7A H 0.420187 0.352679 0.784530 0.052 Uiso 1 1 calc R U . . .
H7B H 0.513169 0.431551 0.806209 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4663(7) 0.4821(8) 0.6972(5) 0.0422(19) Uani 1 1 d . U . . .
H8A H 0.494812 0.558289 0.696157 0.051 Uiso 1 1 calc R U . . .
H8B H 0.524796 0.440001 0.664890 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4359(9) 0.0977(8) 0.8623(5) 0.047(2) Uani 1 1 d . U . . .
H9 H 0.372755 0.133357 0.847122 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5018(10) 0.1462(10) 0.9092(6) 0.059(2) Uani 1 1 d . U . . .
C11 C 0.5923(10) 0.1006(10) 0.9330(6) 0.058(2) Uani 1 1 d . U . . .
H11 H 0.631769 0.138717 0.966062 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6284(10) -0.0013(10) 0.9098(6) 0.059(2) Uani 1 1 d . U . . .
H12 H 0.693087 -0.034522 0.924407 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5610(8) -0.0525(9) 0.8623(5) 0.0444(19) Uani 1 1 d . U . . .
H13 H 0.581639 -0.123101 0.845810 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4674(7) -0.0057(8) 0.8389(5) 0.0401(17) Uani 1 1 d . U . . .
C15 C 0.4028(8) -0.0621(8) 0.7845(5) 0.0449(19) Uani 1 1 d . U . . .
H15A H 0.393683 -0.141139 0.803688 0.054 Uiso 1 1 calc R U . . .
H15B H 0.327499 -0.030342 0.789465 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4575(8) -0.0516(7) 0.6965(5) 0.0423(19) Uani 1 1 d . U . . .
H16A H 0.532368 -0.084461 0.690943 0.051 Uiso 1 1 calc R U . . .
H16B H 0.412712 -0.093154 0.665481 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0689(8) -0.0605(8) 0.8647(5) 0.0441(19) Uani 1 1 d . U . . .
H17 H 0.089600 -0.131882 0.849690 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1326(8) -0.0073(9) 0.9131(6) 0.050(2) Uani 1 1 d . U . . .
H18 H 0.195768 -0.041213 0.929667 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0998(8) 0.0948(9) 0.9349(5) 0.048(2) Uani 1 1 d . U . . .
H19 H 0.139922 0.133375 0.967391 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0078(9) 0.1408(9) 0.9092(5) 0.050(2) Uani 1 1 d . U . . .
C21 C -0.0529(8) 0.0928(8) 0.8614(5) 0.0430(19) Uani 1 1 d . U . . .
H21 H -0.114356 0.129088 0.843970 0.052 Uiso 1 1 calc R U . . .
C22 C -0.0220(7) -0.0124(8) 0.8387(5) 0.0395(17) Uani 1 1 d . U . . .
C23 C -0.0858(8) -0.0688(8) 0.7846(5) 0.046(2) Uani 1 1 d . U . . .
H23A H -0.064488 -0.147061 0.784847 0.055 Uiso 1 1 calc R U . . .
H23B H -0.166496 -0.066421 0.807035 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0655(7) -0.0180(8) 0.6991(5) 0.0429(19) Uani 1 1 d . U . . .
H24A H -0.108828 -0.059696 0.667172 0.052 Uiso 1 1 calc R U . . .
H24B H -0.093012 0.058277 0.698380 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2095(11) 0.3547(10) 0.0913(6) 0.057(2) Uani 1 1 d . U . . .
C26 C 0.3127(10) 0.4026(10) 0.0682(6) 0.059(2) Uani 1 1 d . U . . .
H26 H 0.370677 0.365228 0.036449 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3325(10) 0.5054(10) 0.0909(6) 0.056(2) Uani 1 1 d . U . . .
H27 H 0.403456 0.540804 0.075383 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2419(8) 0.5558(9) 0.1385(5) 0.047(2) Uani 1 1 d . U . . .
H28 H 0.252980 0.626828 0.154953 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1370(8) 0.5051(7) 0.1622(5) 0.0383(17) Uani 1 1 d . U . . .
C30 C 0.1218(9) 0.4023(8) 0.1372(5) 0.048(2) Uani 1 1 d . U . . .
H30 H 0.051505 0.365408 0.151760 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0451(8) 0.5610(8) 0.2153(5) 0.046(2) Uani 1 1 d . U . . .
H31A H 0.045181 0.639744 0.195499 0.055 Uiso 1 1 calc R U . . .
H31B H -0.027337 0.528290 0.210273 0.055 Uiso 1 1 calc R U . . .
C32 C 0.0548(8) 0.5522(8) 0.3030(5) 0.044(2) Uani 1 1 d . U . . .
H32A H 0.126500 0.585805 0.308716 0.053 Uiso 1 1 calc R U . . .
H32B H -0.006079 0.593800 0.333407 0.053 Uiso 1 1 calc R U . . .
F1 F 0.3087(8) 0.7409(7) 0.9322(5) 0.096(3) Uani 1 1 d . U . . .
F2 F 0.1944(10) 0.2561(9) 0.0680(6) 0.130(3) Uani 1 1 d . U . . .
F3 F 0.4711(10) 0.2436(8) 0.9339(6) 0.134(4) Uani 1 1 d . U . . .
F4 F -0.0198(7) 0.2414(6) 0.9314(5) 0.091(2) Uani 1 1 d . U . . .
I1 I 0.29874(4) 0.77825(4) 0.30315(3) 0.03049(11) Uani 1 1 d . . . . .
I2 I 0.19023(4) 0.71994(4) 0.69408(3) 0.02696(11) Uani 1 1 d . . . . .
I5 I 0.21260(4) 0.22015(4) 0.69402(3) 0.02703(11) Uani 1 1 d . . . . .
I3 I 0.18285(4) 0.49767(4) 0.50351(3) 0.02467(11) Uani 0.9 1 d . U P A 1
I4 I 0.50506(4) 0.31619(4) 0.50196(3) 0.02600(12) Uani 0.9 1 d . U P A 1
I6 I 0.00602(4) 0.18372(4) 0.49793(3) 0.02619(12) Uani 0.9 1 d . U P A 1
I8 I 0.31540(4) -0.00235(4) 0.50362(3) 0.02478(12) Uani 0.9 1 d . U P A 1
I7 I 0.29968(4) 0.27805(4) 0.30322(3) 0.03037(11) Uani 1 1 d . . . . .
N1 N 0.3658(6) 0.4839(6) 0.6603(4) 0.0369(15) Uani 1 1 d . U . . .
H1A H 0.333626 0.415671 0.667682 0.055 Uiso 1 1 calc R U . . .
H1B H 0.384991 0.504582 0.606405 0.055 Uiso 1 1 calc R U . . .
H1C H 0.316779 0.532731 0.683911 0.055 Uiso 1 1 calc R U . . .
N2 N 0.0488(5) 0.4381(6) 0.3377(4) 0.0358(15) Uani 1 1 d . U . . .
H2A H -0.009624 0.403026 0.323572 0.054 Uiso 1 1 calc R U . . .
H2B H 0.039186 0.436292 0.392528 0.054 Uiso 1 1 calc R U . . .
H2C H 0.113219 0.403933 0.318618 0.054 Uiso 1 1 calc R U . . .
N3 N 0.4685(5) 0.0626(6) 0.6625(4) 0.0358(15) Uani 1 1 d . U . . .
H3A H 0.402597 0.097019 0.676563 0.054 Uiso 1 1 calc R U . . .
H3B H 0.486831 0.065011 0.607711 0.054 Uiso 1 1 calc R U . . .
H3C H 0.522750 0.096966 0.682143 0.054 Uiso 1 1 calc R U . . .
N4 N 0.0534(6) -0.0161(6) 0.6604(4) 0.0374(15) Uani 1 1 d . U . . .
H4A H 0.090051 0.038095 0.679251 0.056 Uiso 1 1 calc R U . . .
H4B H 0.059233 -0.003187 0.605860 0.056 Uiso 1 1 calc R U . . .
H4C H 0.083948 -0.082156 0.672197 0.056 Uiso 1 1 calc R U . . .
Pb1 Pb 0.24656(8) 0.75041(8) 0.48770(3) 0.01938(12) Uani 0.9 1 d . U P A 1
Pb2 Pb 0.25925(2) 0.25026(2) 0.48917(2) 0.02369(8) Uani 1 1 d . . . . .
I3' I 0.3173(4) 0.5017(4) 0.4972(3) 0.0288(10) Uani 0.1 1 d . U P A 2
I4' I 0.5058(4) 0.1836(4) 0.4982(3) 0.0293(10) Uani 0.1 1 d . U P A 2
I6' I 0.0052(4) 0.3167(4) 0.5020(3) 0.0290(10) Uani 0.1 1 d . U P A 2
I8' I 0.1847(4) 0.0017(4) 0.4975(3) 0.0294(10) Uani 0.1 1 d . U P A 2
Pb1' Pb 0.2395(6) 0.7477(6) 0.5143(3) 0.0196(11) Uani 0.1 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.368(13) . ?
C1 C2 1.440(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(15) . ?
C3 H3 0.9500 . ?
C4 F1 1.329(12) . ?
C4 C5 1.353(14) . ?
C5 C6 1.383(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(12) . ?
C7 C8 1.522(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.472(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.389(13) . ?
C9 C10 1.391(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.346(16) . ?
C10 F3 1.327(13) . ?
C11 C12 1.385(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.520(12) . ?
C15 C16 1.509(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.456(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.379(13) . ?
C17 C18 1.420(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(15) . ?
C19 H19 0.9500 . ?
C20 F4 1.341(11) . ?
C20 C21 1.356(13) . ?
C21 C22 1.405(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.510(12) . ?
C23 C24 1.498(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.479(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 F2 1.321(14) . ?
C25 C26 1.364(16) . ?
C25 C30 1.365(14) . ?
C26 C27 1.377(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(13) . ?
C29 C31 1.507(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.501(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N2 1.459(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
I1 Pb1 3.0537(7) . ?
I2 Pb1' 2.975(5) . ?
I2 Pb1 3.4142(7) . ?
I5 Pb2 3.3888(6) . ?
I3 Pb1 3.1575(11) . ?
I3 Pb2 3.1783(6) . ?
I4 Pb2 3.1543(6) . ?
I4 Pb1 3.1699(11) 2_666 ?
I6 Pb1 3.1579(11) 2_566 ?
I6 Pb2 3.1682(6) . ?
I8 Pb2 3.1578(6) . ?
I8 Pb1 3.1790(11) 1_545 ?
I7 Pb2 3.0769(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
Pb2 I4' 3.144(4) . ?
Pb2 I8' 3.151(5) . ?
Pb2 I3' 3.169(5) . ?
Pb2 I6' 3.179(4) . ?
I3' Pb1' 3.173(9) . ?
I4' Pb1' 3.183(9) 2_666 ?
I6' Pb1' 3.153(9) 2_566 ?
I8' Pb1' 3.171(9) 1_545 ?

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
C6 C1 C2 121.7(9) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 117.3(10) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
F1 C4 C5 120.2(11) . . ?
F1 C4 C3 116.4(10) . . ?
C5 C4 C3 123.4(10) . . ?
C4 C5 C6 119.3(10) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.8(9) . . ?
C1 C6 C7 120.1(8) . . ?
C5 C6 C7 121.1(9) . . ?
C6 C7 C8 113.2(7) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 112.1(7) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 116.5(10) . . ?
C14 C9 H9 121.8 . . ?
C10 C9 H9 121.8 . . ?
C11 C10 F3 117.8(11) . . ?
C11 C10 C9 125.0(11) . . ?
F3 C10 C9 117.2(12) . . ?
C10 C11 C12 120.7(10) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 114.9(11) . . ?
C11 C12 H12 122.6 . . ?
C13 C12 H12 122.6 . . ?
C14 C13 C12 124.1(10) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C9 C14 C13 118.8(9) . . ?
C9 C14 C15 119.7(9) . . ?
C13 C14 C15 121.4(9) . . ?
C16 C15 C14 113.9(7) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N3 C16 C15 112.1(8) . . ?
N3 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C22 C17 C18 122.3(9) . . ?
C22 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 117.6(10) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C18 119.0(9) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
F4 C20 C21 119.0(10) . . ?
F4 C20 C19 116.6(9) . . ?
C21 C20 C19 124.4(10) . . ?
C20 C21 C22 117.8(10) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C17 C22 C21 118.7(9) . . ?
C17 C22 C23 121.3(9) . . ?
C21 C22 C23 119.9(9) . . ?
C24 C23 C22 113.4(8) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 C23 113.1(8) . . ?
N4 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
N4 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
F2 C25 C26 117.6(11) . . ?
F2 C25 C30 118.5(12) . . ?
C26 C25 C30 123.9(11) . . ?
C25 C26 C27 119.8(10) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 116.8(11) . . ?
C26 C27 H27 121.6 . . ?
C28 C27 H27 121.6 . . ?
C29 C28 C27 122.6(10) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C30 C29 C28 118.0(9) . . ?
C30 C29 C31 121.8(9) . . ?
C28 C29 C31 120.2(9) . . ?
C25 C30 C29 118.9(10) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C29 114.0(7) . . ?
C32 C31 H31A 108.7 . . ?
C29 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C29 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N2 C32 C31 111.8(8) . . ?
N2 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
N2 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
Pb1 I3 Pb2 149.01(2) . . ?
Pb2 I4 Pb1 150.28(3) . 2_666 ?
Pb1 I6 Pb2 150.18(3) 2_566 . ?
Pb2 I8 Pb1 148.99(2) . 1_545 ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C8 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C32 N2 H2A 109.5 . . ?
C32 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C32 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C16 N3 H3A 109.5 . . ?
C16 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C16 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C24 N4 H4A 109.5 . . ?
C24 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C24 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
I1 Pb1 I6 95.30(3) . 2_566 ?
I1 Pb1 I3 96.27(2) . . ?
I6 Pb1 I3 91.49(3) 2_566 . ?
I1 Pb1 I4 92.09(2) . 2_666 ?
I6 Pb1 I4 172.57(2) 2_566 2_666 ?
I3 Pb1 I4 88.49(3) . 2_666 ?
I1 Pb1 I8 93.17(3) . 1_565 ?
I6 Pb1 I8 90.67(3) 2_566 1_565 ?
I3 Pb1 I8 170.07(2) . 1_565 ?
I4 Pb1 I8 88.12(3) 2_666 1_565 ?
I1 Pb1 I2 179.57(4) . . ?
I6 Pb1 I2 85.06(2) 2_566 . ?
I3 Pb1 I2 83.95(2) . . ?
I4 Pb1 I2 87.55(2) 2_666 . ?
I8 Pb1 I2 86.58(2) 1_565 . ?
I7 Pb2 I4' 94.36(9) . . ?
I7 Pb2 I4 94.885(16) . . ?
I7 Pb2 I8' 93.26(9) . . ?
I4' Pb2 I8' 91.36(13) . . ?
I7 Pb2 I8 95.815(16) . . ?
I4 Pb2 I8 91.420(15) . . ?
I7 Pb2 I3' 91.56(9) . . ?
I4' Pb2 I3' 91.33(13) . . ?
I8' Pb2 I3' 174.29(12) . . ?
I7 Pb2 I6 91.562(16) . . ?
I4 Pb2 I6 173.514(17) . . ?
I8 Pb2 I6 88.631(15) . . ?
I7 Pb2 I3 92.750(16) . . ?
I4 Pb2 I3 90.871(15) . . ?
I8 Pb2 I3 170.913(17) . . ?
I6 Pb2 I3 88.103(15) . . ?
I7 Pb2 I6' 92.16(9) . . ?
I4' Pb2 I6' 173.46(13) . . ?
I8' Pb2 I6' 88.77(13) . . ?
I3' Pb2 I6' 87.98(13) . . ?
I7 Pb2 I5 179.553(15) . . ?
I4' Pb2 I5 86.08(9) . . ?
I4 Pb2 I5 85.508(14) . . ?
I8' Pb2 I5 86.72(9) . . ?
I8 Pb2 I5 84.386(15) . . ?
I3' Pb2 I5 88.44(9) . . ?
I6 Pb2 I5 88.042(15) . . ?
I3 Pb2 I5 87.029(15) . . ?
I6' Pb2 I5 87.39(9) . . ?
Pb1' I3' Pb2 150.1(2) . . ?
Pb2 I4' Pb1' 149.6(2) . 2_666 ?
Pb1' I6' Pb2 148.7(2) 2_566 . ?
Pb2 I8' Pb1' 150.5(2) . 1_545 ?
I2 Pb1' I3' 94.1(2) . . ?
I2 Pb1' I4' 95.0(2) . 2_666 ?
I2 Pb1' I6' 93.6(2) . 2_566 ?
I2 Pb1' I8' 96.1(2) . 1_565 ?

_refine_diff_density_max         5.293
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.217



