# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_ma298k531_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2234100'
loop_
_audit_author_name
_audit_author_address
'Yaoyao Chen'
;Fuzhou University
China
;
_audit_update_record             
;
2023-01-03 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I7 Pb2, 2(C7 H9 Br N), C H6 N'
_chemical_formula_sum            'C15 H24 Br2 I7 N3 Pb2'
_chemical_formula_weight         1708.87
_chemical_absolute_configuration rmad
_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'
Br Br -0.2901 2.4595 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_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'

_cell_length_a                   44.702(8)
_cell_length_b                   8.9866(14)
_cell_length_c                   8.8252(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.362(7)
_cell_angle_gamma                90
_cell_volume                     3516.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4254
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.992
_exptl_absorpt_correction_T_max  0.0994
_exptl_absorpt_correction_T_min  0.0476
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.4789.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14802
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      297.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3658
_reflns_number_total             5999
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.405
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.424
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+393.9707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2359
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C3-C4
 1.4 with sigma of 0.02
 Br2-C12
 1.5 with sigma of 0.02
 C4-C3
 1.4 with sigma of 0.02
 C5-C4
 1.4 with sigma of 0.02
 C6-C5
 1.4 with sigma of 0.02
 C6-C7
 1.4 with sigma of 0.02
 C7-C2
 1.4 with sigma of 0.02
 C3-C2
 1.4 with sigma of 0.02
 N3-C1
 1.5 with sigma of 0.02
 C12-Br2
 1.5 with sigma of 0.02
 C13-C14
 1.4 with sigma of 0.02
 C13-C12
 1.4 with sigma of 0.02
 C12-C11
 1.4 with sigma of 0.02
 C10-C11
 1.4 with sigma of 0.02
 C9-C14
 1.4 with sigma of 0.02
 C10-C9
 1.4 with sigma of 0.02
 C8-C9
 1.5 with sigma of 0.02
 N2-C8
 1.5 with sigma of 0.02
 N1-C15
 1.5 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C3-C7
 2.5 with sigma of 0.04
 C13-Br2
 2.5 with sigma of 0.04
 C1-C2
 2.5 with sigma of 0.04
 C12-C14
 2.5 with sigma of 0.04
 C13-C11
 2.5 with sigma of 0.04
 C10-C13
 2.5 with sigma of 0.04
 C14-C12
 2.5 with sigma of 0.04
 C11-C14
 2.5 with sigma of 0.04
 C14-C10
 2.5 with sigma of 0.04
 C10-C12
 2.5 with sigma of 0.04
 C14-C8
 2.5 with sigma of 0.04
 C2-N3
 2.5 with sigma of 0.04
 H3C-C1
 1.98 with sigma of 0.04
 C1-H3B
 1.98 with sigma of 0.04
 H3A-C1
 1.98 with sigma of 0.04
 H3B-C2
 2.368 with sigma of 0.04
 H3C-C2
 2.817 with sigma of 0.04
 C2-H3A
 3.233 with sigma of 0.04
 H3C-I2
 2.683 with sigma of 0.04
 H3B-I2
 3.925 with sigma of 0.04
 I2-H3A
 3.929 with sigma of 0.04
 H3B-C3
 2.768 with sigma of 0.04
 C3-H3C
 2.795 with sigma of 0.04
 H3A-C3
 3.775 with sigma of 0.04
 H2C-C9
 3.04 with sigma of 0.04
 C9-H2B
 2.401 with sigma of 0.04
 H2A-C9
 3.083 with sigma of 0.04
 H2C-C10
 4.131 with sigma of 0.04
 C10-H2B
 3.119 with sigma of 0.04
 H2A-C10
 3.776 with sigma of 0.04
 H2C-C14
 3.945 with sigma of 0.04
 C14-H2B
 3.64 with sigma of 0.04
 H2A-C14
 4.282 with sigma of 0.04
 H1C-I3
 3.387 with sigma of 0.001
 I3-H1D
 4.49 with sigma of 0.001
 H1E-I3
 3.244 with sigma of 0.001
 H15C-I4
 4.045 with sigma of 0.001
 I4-H15C
 4.045 with sigma of 0.001
 I4-H15B
 4.415 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C7 \\sim C3 \\sim C6 \\sim C4 \\sim C5 \\sim C13 \\sim C14
\\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim N3 \\sim N2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq, :
with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C6(H6), C4(H4), C13(H13), C14(H14), C11(H11), C10(H10)
5.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N1(H1C,H1D,H1E), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pb2 Pb 0.5074(3) 0.7531(3) 0.8857(10) 0.0271(9) Uani 1 1 d . . . . .
I7 I 0.5766(3) 0.7049(9) 0.9473(11) 0.0513(19) Uani 1 1 d . . . . .
I4 I 0.4339(3) 0.7686(5) 0.8304(14) 0.0610(13) Uani 1 1 d D . . . .
I6 I 0.5011(3) 0.4600(8) 1.0929(10) 0.052(2) Uani 1 1 d . . . . .
I5 I 0.5093(3) 1.0408(8) 0.6783(12) 0.067(3) Uani 1 1 d . . . . .
Pb1 Pb 0.3596(3) 0.7517(3) 0.7855(10) 0.0319(10) Uani 1 1 d . . . . .
I2 I 0.2894(3) 0.7112(8) 0.7218(12) 0.051(2) Uani 1 1 d D . . . .
I3 I 0.3645(2) 0.5425(7) 1.0828(9) 0.053(2) Uani 1 1 d D . . . .
I1 I 0.3560(3) 1.0388(8) 0.9908(12) 0.069(3) Uani 1 1 d . . . . .
N3 N 0.3048(8) 0.326(3) 0.792(6) 0.052(13) Uani 1 1 d D U . . .
H3A H 0.3239 0.3102 0.7791 0.063 Uiso 1 1 calc DGR . . . .
H3B H 0.3023 0.3088 0.8887 0.063 Uiso 1 1 calc DGR . . . .
H3C H 0.2999 0.4201 0.7683 0.063 Uiso 1 1 calc DGR . . . .
C2 C 0.2546(10) 0.209(5) 0.787(7) 0.057(9) Uani 1 1 d D U . . .
C1 C 0.2849(11) 0.224(6) 0.690(6) 0.052(10) Uani 1 1 d D U . . .
H1A H 0.2944 0.1280 0.6794 0.063 Uiso 1 1 calc R . . . .
H1B H 0.2793 0.2669 0.5893 0.063 Uiso 1 1 calc R . . . .
C7 C 0.2476(14) 0.082(6) 0.865(8) 0.056(10) Uani 1 1 d D U . . .
H7 H 0.2614 0.0039 0.8776 0.067 Uiso 1 1 calc R . . . .
C3 C 0.2407(10) 0.347(6) 0.812(8) 0.060(10) Uani 1 1 d D U . . .
H3 H 0.2489 0.4365 0.7849 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2205(13) 0.070(7) 0.924(8) 0.055(10) Uani 1 1 d D U . . .
H6 H 0.2142 -0.0174 0.9672 0.066 Uiso 1 1 calc R . . . .
C4 C 0.2139(13) 0.340(7) 0.879(8) 0.058(10) Uani 1 1 d D U . . .
H4 H 0.2036 0.4264 0.8988 0.069 Uiso 1 1 calc R . . . .
C5 C 0.2036(15) 0.200(6) 0.914(9) 0.057(10) Uani 1 1 d D U . . .
Br1 Br 0.1662(3) 0.2050(11) 1.0161(14) 0.074(3) Uani 1 1 d . . . . .
Br2 Br 0.2132(3) 0.6674(11) 0.8942(15) 0.080(3) Uani 1 1 d D . . . .
C13 C 0.1578(10) 0.596(9) 0.839(9) 0.100(14) Uani 1 1 d D U . . .
H13 H 0.1632 0.5471 0.7537 0.120 Uiso 1 1 calc R . . . .
C14 C 0.1284(9) 0.574(6) 0.873(9) 0.099(14) Uani 1 1 d D U . . .
H14 H 0.1195 0.4807 0.8657 0.119 Uiso 1 1 calc R . . . .
C12 C 0.1802(7) 0.688(9) 0.923(10) 0.101(15) Uani 1 1 d D U . . .
C11 C 0.1648(10) 0.776(9) 1.023(9) 0.103(15) Uiso 1 1 d D U . . .
H11 H 0.1765 0.8256 1.1021 0.123 Uiso 1 1 calc R . . . .
C10 C 0.1335(9) 0.793(8) 1.013(9) 0.101(16) Uiso 1 1 d D U . . .
H10 H 0.1259 0.8682 1.0700 0.121 Uiso 1 1 calc R . . . .
C9 C 0.1127(11) 0.701(7) 0.920(8) 0.100(14) Uiso 1 1 d D U . . .
C8 C 0.0900(14) 0.755(10) 0.787(8) 0.108(17) Uiso 1 1 d D U . . .
H8A H 0.0984 0.8399 0.7382 0.129 Uiso 1 1 calc R . . . .
H8B H 0.0861 0.6770 0.7112 0.129 Uiso 1 1 calc R . . . .
N2 N 0.0611(9) 0.800(7) 0.842(7) 0.062(17) Uiso 1 1 d D U . . .
H2A H 0.0567 0.8931 0.8146 0.074 Uiso 1 1 calc DGR . . . .
H2B H 0.0631 0.7925 0.9436 0.074 Uiso 1 1 calc DGR . . . .
H2C H 0.0464 0.7398 0.8015 0.074 Uiso 1 1 calc DGR . . . .
N1 N 0.4210(6) 0.701(5) 1.3772(17) 0.14(4) Uiso 1 1 d D . . . .
H1C H 0.4019 0.7205 1.3884 0.173 Uiso 1 1 calc DGR . . . .
H1D H 0.4322 0.7027 1.4681 0.173 Uiso 1 1 calc DGR . . . .
H1E H 0.4221 0.6107 1.3360 0.173 Uiso 1 1 calc DGR . . . .
C15 C 0.4322(14) 0.814(5) 1.2758(17) 0.09(3) Uiso 1 1 d D . . . .
H15A H 0.4363 0.7670 1.1826 0.131 Uiso 1 1 calc GR . . . .
H15B H 0.4505 0.8572 1.3261 0.131 Uiso 1 1 calc DGR . . . .
H15C H 0.4173 0.8897 1.2530 0.131 Uiso 1 1 calc DGR . . . .


_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
Pb2 I7 3.104(7) . ?
Pb2 I4 3.258(9) . ?
Pb2 I6 3.238(8) . ?
Pb2 I6 3.200(8) 2_564 ?
Pb2 I5 3.170(8) 2_575 ?
Pb2 I5 3.176(8) . ?
I4 Pb1 3.300(9) . ?
I6 Pb2 3.200(8) 2_565 ?
I5 Pb2 3.170(8) 2_574 ?
Pb1 I2 3.138(7) . ?
Pb1 I3 3.213(8) . ?
Pb1 I3 3.214(7) 2_564 ?
Pb1 I1 3.198(9) 2_574 ?
Pb1 I1 3.170(8) . ?
I3 Pb1 3.214(7) 2_565 ?
I1 Pb1 3.198(9) 2_575 ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C1 1.50(2) . ?
C2 C1 1.70(2) . ?
C2 C7 1.39(3) . ?
C2 C3 1.41(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.38(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(3) . ?
C5 Br1 2.00(7) . ?
Br2 C12 1.538(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(3) . ?
C13 C12 1.43(3) . ?
C14 H14 0.9300 . ?
C14 C9 1.42(3) . ?
C12 C11 1.43(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.40(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.43(3) . ?
C9 C8 1.53(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N2 1.49(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 C15 1.48(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
I7 Pb2 I4 174.2(2) . . ?
I7 Pb2 I6 86.8(2) . . ?
I7 Pb2 I6 92.3(2) . 2_564 ?
I7 Pb2 I5 96.6(3) . . ?
I7 Pb2 I5 91.0(2) . 2_575 ?
I6 Pb2 I4 85.6(2) 2_564 . ?
I6 Pb2 I4 87.8(2) . . ?
I6 Pb2 I6 87.96(9) 2_564 . ?
I5 Pb2 I4 88.8(2) . . ?
I5 Pb2 I4 91.0(3) 2_575 . ?
I5 Pb2 I6 176.6(3) . . ?
I5 Pb2 I6 176.4(3) 2_575 2_564 ?
I5 Pb2 I6 91.6(3) . 2_564 ?
I5 Pb2 I6 90.6(3) 2_575 . ?
I5 Pb2 I5 89.64(9) 2_575 . ?
Pb2 I4 Pb1 174.6(2) . . ?
Pb2 I6 Pb2 159.7(3) 2_565 . ?
Pb2 I5 Pb2 161.0(3) 2_574 . ?
I2 Pb1 I4 174.7(2) . . ?
I2 Pb1 I3 92.3(2) . . ?
I2 Pb1 I3 86.7(2) . 2_564 ?
I2 Pb1 I1 88.7(2) . 2_574 ?
I2 Pb1 I1 94.2(2) . . ?
I3 Pb1 I4 88.1(2) . . ?
I3 Pb1 I4 88.0(2) 2_564 . ?
I3 Pb1 I3 88.33(9) . 2_564 ?
I1 Pb1 I4 90.9(3) 2_574 . ?
I1 Pb1 I4 91.0(2) . . ?
I1 Pb1 I3 179.0(3) 2_574 . ?
I1 Pb1 I3 91.8(3) 2_574 2_564 ?
I1 Pb1 I3 90.7(2) . . ?
I1 Pb1 I3 178.7(3) . 2_564 ?
I1 Pb1 I1 89.11(9) . 2_574 ?
Pb1 I3 Pb1 158.9(3) . 2_565 ?
Pb1 I1 Pb1 160.6(3) . 2_575 ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C1 N3 H3A 109.5 . . ?
C1 N3 H3B 109.5 . . ?
C1 N3 H3C 109.5 . . ?
C7 C2 C1 124(4) . . ?
C7 C2 C3 121(4) . . ?
C3 C2 C1 114(3) . . ?
N3 C1 C2 101(2) . . ?
N3 C1 H1A 111.5 . . ?
N3 C1 H1B 111.5 . . ?
C2 C1 H1A 111.5 . . ?
C2 C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 121(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116(4) . . ?
C4 C3 H3 121.8 . . ?
C7 C6 H6 123.1 . . ?
C7 C6 C5 114(6) . . ?
C5 C6 H6 123.1 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117(6) . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 126(6) . . ?
C6 C5 Br1 118(4) . . ?
C4 C5 Br1 114(4) . . ?
C14 C13 H13 117.1 . . ?
C14 C13 C12 126(3) . . ?
C12 C13 H13 117.1 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C9 118(5) . . ?
C9 C14 H14 121.2 . . ?
C13 C12 Br2 118(3) . . ?
C13 C12 C11 106(2) . . ?
C11 C12 Br2 136(4) . . ?
C12 C11 H11 117.3 . . ?
C10 C11 C12 125(3) . . ?
C10 C11 H11 117.3 . . ?
C11 C10 H10 118.5 . . ?
C11 C10 C9 123(3) . . ?
C9 C10 H10 118.5 . . ?
C14 C9 C10 109(3) . . ?
C14 C9 C8 110(3) . . ?
C10 C9 C8 125(7) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N2 C8 C9 110(3) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C8 N2 H2A 109.5 . . ?
C8 N2 H2B 109.5 . . ?
C8 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C15 N1 H1C 109.5 . . ?
C15 N1 H1D 109.5 . . ?
C15 N1 H1E 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(4)
2 0.50(4)

