# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2013884'
loop_
_audit_author_name
_audit_author_address
'Tao Yang'
;Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I7 Pb2, 2(C5 H14 N), C2 H8 N'
_chemical_formula_sum            'C12 H36 I7 N3 Pb2'
_chemical_formula_weight         1525.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Pb I'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.857(2)
_cell_length_b                   9.1020(7)
_cell_length_c                   8.7015(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.683(9)
_cell_angle_gamma                90
_cell_volume                     1637.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.2480
_cell_measurement_theta_min      3.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_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  0.0671
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11200
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.777
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  42.00   1.00    8.10    --   10.49 -99.00  30.00   62
  2  ω     35.00  82.00   1.00    8.10    --   10.49 178.00  60.00   47
  3  ω     36.00  61.00   1.00    8.10    --   10.49 178.00 120.00   25
  4  ω    -19.00  29.00   1.00    8.10    --  -11.74 -99.00 -90.00   48
  5  ω    -74.00  16.00   1.00    8.10    --  -11.74 -57.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325213000
_diffrn_orient_matrix_UB_12      -0.0246159000
_diffrn_orient_matrix_UB_13      0.0137285000
_diffrn_orient_matrix_UB_21      0.0021888000
_diffrn_orient_matrix_UB_22      0.0051375000
_diffrn_orient_matrix_UB_23      -0.0804610000
_diffrn_orient_matrix_UB_31      0.0106755000
_diffrn_orient_matrix_UB_32      0.0737976000
_diffrn_orient_matrix_UB_33      0.0101467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2818
_reflns_number_total             3985
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.312
_refine_diff_density_min         -5.434
_refine_diff_density_rms         0.433
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.137
_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)+(0.0288P)²+171.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups, All N(H,H,H,H,
  H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3A = N2-C3A = C5-C4 = C5-C6
 1.5 with sigma of 0.02
 C1-N1 = C2-N1
 1.34 with sigma of 0.02
 C2-C1
 2.3 with sigma of 0.02
3. Rigid bond restraints
 C3A, C3B, C4, N2, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3A \\sim C3B \\sim C4 \\sim N2 \\sim C5 \\sim C6 \\sim C7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C3A, C4, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(I4B)=1-FVAR(1)
 Sof(I4A)=FVAR(1)
 Fixed Sof: C3A(0.5) H3AA(0.5) H3AB(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 C3B(0.5) H3BA(0.5) H3BB(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) H4BC(0.5)
 H4BD(0.5) H4AA(0.5) H4AB(0.5) H2BD(0.5) H2BE(0.5) H2BF(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) N1(0.5) H1D(0.5) H1E(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4BC,H4BD), C4(H4AA,H4AB), C5(H5A,H5B),
 C6(H6A,H6B), N1(H1D,H1E)
7.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), N2(H2BD,H2BE,H2BF), N2(H2AA,H2AB,H2AC),
 C7(H7A,H7B,H7C)
;
_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
I4B I 0.80610(6) 0.56808(15) 0.55680(18) 0.0436(4) Uani 0.5314(16) 1 d . . P A
2
Pb1 Pb 0.66249(2) 0.50133(4) 0.55344(4) 0.02769(8) Uani 1 1 d . . . . .
C3A C 0.8310(4) 0.5189(10) 0.0535(19) 0.0808(12) Uani 0.5 1 d D U P B 2
H3AA H 0.858828 0.598088 0.097023 0.097 Uiso 0.5 1 calc R U P B 2
H3AB H 0.829127 0.523492 -0.058398 0.097 Uiso 0.5 1 calc R U P B 2
C1 C 0.4545(4) 0.5677(9) -0.009(5) 0.107(4) Uani 0.5 1 d D U P C -1
H1A H 0.459664 0.619600 -0.102890 0.161 Uiso 0.5 1 calc R U P C -1
H1B H 0.474091 0.623034 0.078569 0.161 Uiso 0.5 1 calc R U P C -1
H1C H 0.409232 0.555001 -0.002687 0.161 Uiso 0.5 1 calc R U P C -1
C3B C 0.8296(12) 0.508(3) 0.132(4) 0.0802(13) Uani 0.5 1 d . U P B 1
H3BA H 0.839488 0.528172 0.241636 0.096 Uiso 0.5 1 calc R U P B 1
H3BB H 0.852738 0.581713 0.079993 0.096 Uiso 0.5 1 calc R U P B 1
I4A I 0.80621(7) 0.56656(17) 0.6397(2) 0.0468(4) Uani 0.4686(16) 1 d . . P A 1
C2 C 0.5475(3) 0.4298(16) 0.024(5) 0.108(4) Uani 0.5 1 d D U P C -1
H2A H 0.563340 0.342107 -0.018851 0.162 Uiso 0.5 1 calc R U P C -1
H2B H 0.558872 0.428923 0.134954 0.162 Uiso 0.5 1 calc R U P C -1
H2C H 0.566467 0.514194 -0.018101 0.162 Uiso 0.5 1 calc R U P C -1
C4 C 0.8610(3) 0.3755(9) 0.1089(18) 0.0816(12) Uani 1 1 d D U . . .
H4BC H 0.853295 0.360170 0.215236 0.098 Uiso 0.5 1 calc R U P B 2
H4BD H 0.839188 0.297142 0.046840 0.098 Uiso 0.5 1 calc R U P B 2
H4AA H 0.839567 0.334601 0.012531 0.098 Uiso 0.5 1 calc R U P B 1
H4AB H 0.851501 0.309876 0.190783 0.098 Uiso 0.5 1 calc R U P B 1
I2 I 0.68714(5) 0.24820(8) 0.31209(8) 0.0537(2) Uani 1 1 d . . . . .
N2 N 0.7648(3) 0.5440(12) 0.0943(14) 0.0810(14) Uani 1 1 d D U . . .
H2BD H 0.738134 0.475690 0.049146 0.097 Uiso 0.5 1 calc R U P B 2
H2BE H 0.750988 0.632484 0.061361 0.097 Uiso 0.5 1 calc R U P B 2
H2BF H 0.765788 0.538760 0.196679 0.097 Uiso 0.5 1 calc R U P B 2
H2AA H 0.761282 0.638031 0.066434 0.097 Uiso 0.5 1 calc R U P B 1
H2AB H 0.744372 0.529107 0.176348 0.097 Uiso 0.5 1 calc R U P B 1
H2AC H 0.747232 0.487849 0.016055 0.097 Uiso 0.5 1 calc R U P B 1
I3 I 0.64386(6) 0.75175(9) 0.29821(9) 0.0752(3) Uani 1 1 d . . . . .
C5 C 0.9320(3) 0.3632(8) 0.102(2) 0.0855(14) Uani 1 1 d D U . . .
H5A H 0.954430 0.414279 0.191564 0.103 Uiso 1 1 calc R U . . .
H5B H 0.941513 0.414940 0.010598 0.103 Uiso 1 1 calc R U . . .
C6 C 0.9600(6) 0.2120(8) 0.099(2) 0.0887(17) Uani 1 1 d D U . . .
H6A H 0.957434 0.165142 0.198257 0.106 Uiso 1 1 calc R U . . .
H6B H 0.933745 0.155057 0.020096 0.106 Uiso 1 1 calc R U . . .
I1 I 0.500000 0.500000 0.500000 0.0977(7) Uani 1 2 d S . P A .
C7 C 1.0284(7) 0.2080(14) 0.068(2) 0.089(3) Uani 1 1 d . U . . .
H7A H 1.037037 0.292558 0.007717 0.133 Uiso 1 1 calc R U . . .
H7B H 1.035594 0.120392 0.010977 0.133 Uiso 1 1 calc R U . . .
H7C H 1.056823 0.208517 0.164128 0.133 Uiso 1 1 calc R U . . .
N1 N 0.4830(4) 0.4359(10) -0.010(4) 0.107(3) Uani 0.5 1 d D U P C -1
H1D H 0.465908 0.378219 0.055993 0.128 Uiso 0.5 1 calc R U P C -1
H1E H 0.472581 0.397308 -0.104488 0.128 Uiso 0.5 1 calc R U P C -1


_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
I4B Pb1 3.0526(14) . ?
Pb1 I4A 3.0495(16) . ?
Pb1 I2 3.2050(8) . ?
Pb1 I2 3.1904(8) 4_566 ?
Pb1 I3 3.1559(9) 4_576 ?
Pb1 I3 3.1698(9) . ?
Pb1 I1 3.3587(5) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4 1.499(11) . ?
C3A N2 1.488(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.340(11) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4 1.40(3) . ?
C3B N2 1.39(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N1 1.340(10) . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 C5 1.494(10) . ?
N2 H2BD 0.8900 . ?
N2 H2BE 0.8900 . ?
N2 H2BF 0.8900 . ?
N2 H2AA 0.8900 . ?
N2 H2AB 0.8900 . ?
N2 H2AC 0.8900 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.496(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.490(19) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?

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
I4B Pb1 I2 84.62(3) . . ?
I4B Pb1 I3 93.50(4) . 4_576 ?
I4B Pb1 I3 83.79(4) . . ?
I4B Pb1 I1 166.58(3) . . ?
I4A Pb1 I2 84.53(4) . 4_566 ?
I4A Pb1 I2 93.59(4) . . ?
I4A Pb1 I3 84.32(4) . 4_576 ?
I4A Pb1 I3 93.25(4) . . ?
I4A Pb1 I1 167.22(3) . . ?
I2 Pb1 I2 85.735(12) 4_566 . ?
I2 Pb1 I1 99.18(2) 4_566 . ?
I2 Pb1 I1 98.86(2) . . ?
I3 Pb1 I2 94.20(2) . . ?
I3 Pb1 I2 93.08(2) 4_576 4_566 ?
I3 Pb1 I2 177.77(3) . 4_566 ?
I3 Pb1 I2 177.69(3) 4_576 . ?
I3 Pb1 I3 86.913(12) 4_576 . ?
I3 Pb1 I1 83.03(2) . . ?
I3 Pb1 I1 83.28(2) 4_576 . ?
H3AA C3A H3AB 107.6 . . ?
C4 C3A H3AA 108.6 . . ?
C4 C3A H3AB 108.6 . . ?
N2 C3A H3AA 108.6 . . ?
N2 C3A H3AB 108.6 . . ?
N2 C3A C4 114.7(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H3BA C3B H3BB 105.9 . . ?
C4 C3B H3BA 105.0 . . ?
C4 C3B H3BB 105.0 . . ?
N2 C3B H3BA 105.0 . . ?
N2 C3B H3BB 105.0 . . ?
N2 C3B C4 129(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
C3A C4 H4BC 108.5 . . ?
C3A C4 H4BD 108.5 . . ?
C3B C4 H4AA 106.4 . . ?
C3B C4 H4AB 106.4 . . ?
C3B C4 C5 123.7(12) . . ?
H4BC C4 H4BD 107.5 . . ?
H4AA C4 H4AB 106.5 . . ?
C5 C4 C3A 115.2(8) . . ?
C5 C4 H4BC 108.5 . . ?
C5 C4 H4BD 108.5 . . ?
C5 C4 H4AA 106.4 . . ?
C5 C4 H4AB 106.4 . . ?
Pb1 I2 Pb1 161.65(4) 4_565 . ?
C3A N2 H2BD 109.5 . . ?
C3A N2 H2BE 109.5 . . ?
C3A N2 H2BF 109.5 . . ?
C3B N2 H2AA 109.5 . . ?
C3B N2 H2AB 109.5 . . ?
C3B N2 H2AC 109.5 . . ?
H2BD N2 H2BE 109.5 . . ?
H2BD N2 H2BF 109.5 . . ?
H2BE N2 H2BF 109.5 . . ?
H2AA N2 H2AB 109.5 . . ?
H2AA N2 H2AC 109.5 . . ?
H2AB N2 H2AC 109.5 . . ?
Pb1 I3 Pb1 166.00(5) 4_575 . ?
C4 C5 H5A 107.9 . . ?
C4 C5 H5B 107.9 . . ?
C4 C5 C6 117.4(8) . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.3(9) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
Pb1 I1 Pb1 180.0 . 3_666 ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N1 H1D 107.8 . . ?
C1 N1 H1E 107.8 . . ?
C2 N1 C1 117.9(10) . . ?
C2 N1 H1D 107.8 . . ?
C2 N1 H1E 107.8 . . ?
H1D N1 H1E 107.2 . . ?

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
C3A C4 C5 C6 -158.2(15) . . . . ?
C3B C4 C5 C6 172(2) . . . . ?
C4 C5 C6 C7 170.9(15) . . . . ?
N2 C3A C4 C5 -166.3(12) . . . . ?
N2 C3B C4 C5 158(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.406
_oxdiff_exptl_absorpt_empirical_full_min 0.468
