# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shi_5624_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2153152'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Pb1, 0.167(C12), 0.083(N12)'
_chemical_formula_sum            'C2 Br3 N Pb'
_chemical_formula_weight         484.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   5.9739(3)
_cell_length_b                   5.9739(3)
_cell_length_c                   5.9739(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     213.19(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    159
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.2300
_cell_measurement_theta_min      3.4040
_shelx_estimated_absorpt_T_max   0.107
_shelx_estimated_absorpt_T_min   0.081
_exptl_absorpt_coefficient_mu    33.745
_exptl_absorpt_correction_T_max  0.097
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    3.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             206
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -3 7 0.0664
3 6 6 0.0719
4 3 -7 0.0639
-4 -7 -4 0.0521
-3 7 -4 0.0651
-2 5 6 0.0785
3 -6 6 0.0544
2 -6 -6 0.0429
-5 2 6 0.0757
-8 -1 -3 0.0726
5 -2 -6 0.0483
8 0 0 0.0469
5 2 6 0.0664
-6 -1 5 0.0670
-7 -4 -2 0.0611
8 3 0 0.0576
7 2 -4 0.0498
-3 -6 6 0.0513
-8 3 2 0.0778

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            264
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.138
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  63.00   1.00   10.00    --   17.71  63.00 101.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                80
_reflns_number_total             80
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.25(3)
_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   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.197
_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)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C1, N1}
2. Uiso/Uaniso restraints and constraints
Uiso(C1) = Uiso(N1)
3. Others
 Fixed Sof: C1(0.04165) N1(0.020825)
;
_atom_sites_solution_hydrogens   .
_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 0.000000 0.000000 0.000000 0.0211(9) Uani 1 48 d S T P . .
Br1 Br 0.000000 0.000000 0.500000 0.0625(11) Uani 1 16 d S T P . .
C1 C 0.598(6) 0.598(6) 0.500000 0.07(3) Uiso 0.1666 4 d S . P A 3
N1 N 0.598(6) 0.598(6) 0.500000 0.07(3) Uiso 0.0833 4 d S . P B 4


_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 Br1 2.98695(15) 9_545 ?
Pb1 Br1 2.98695(15) 20_565 ?
Pb1 Br1 2.98695(15) . ?
Pb1 Br1 2.98695(15) 5 ?
Pb1 Br1 12.3155(6) 8_657 ?
Pb1 Br1 2.98695(15) 1_554 ?
Pb1 Br1 2.98695(15) 5_455 ?

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
Br1 Pb1 Br1 90.0 9_545 . ?
Br1 Pb1 Br1 104.0 5_455 8_657 ?
Br1 Pb1 Br1 90.0 9_545 8_657 ?
Br1 Pb1 Br1 90.0 20_565 5_455 ?
Br1 Pb1 Br1 90.0 . 20_565 ?
Br1 Pb1 Br1 90.0 9_545 5_455 ?
Br1 Pb1 Br1 90.0 9_545 1_554 ?
Br1 Pb1 Br1 90.0 20_565 8_657 ?
Br1 Pb1 Br1 180.0 . 1_554 ?
Br1 Pb1 Br1 90.0 20_565 1_554 ?
Br1 Pb1 Br1 14.0 . 8_657 ?
Br1 Pb1 Br1 90.0 1_554 5 ?
Br1 Pb1 Br1 166.0 1_554 8_657 ?
Br1 Pb1 Br1 90.0 . 5_455 ?
Br1 Pb1 Br1 76.0 5 8_657 ?
Br1 Pb1 Br1 180.0 9_545 20_565 ?
Br1 Pb1 Br1 90.0 9_545 5 ?
Br1 Pb1 Br1 90.0 1_554 5_455 ?
Br1 Pb1 Br1 90.0 20_565 5 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 180.0 5_455 5 ?
Pb1 Br1 Pb1 180.0 1_556 . ?

_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
;
####################################################################### 
# 
# 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_shi_5625_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2153153'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Pb1, 0.167(C12), 0.083(N12)'
_chemical_formula_sum            'C2 Cl3 N Pb'
_chemical_formula_weight         351.57
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   5.7610(2)
_cell_length_b                   5.7610(2)
_cell_length_c                   5.7610(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     191.20(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    194
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7440
_cell_measurement_theta_min      3.5280
_shelx_estimated_absorpt_T_max   0.207
_shelx_estimated_absorpt_T_min   0.141
_exptl_absorpt_coefficient_mu    23.000
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 8 -1 0.0565
1 0 -8 0.0556
-1 0 8 0.0483
-2 7 4 0.0491
4 7 1 0.0484
-4 0 -7 0.0615
5 2 6 0.0602
-1 -7 5 0.0549
8 2 -2 0.0566
-8 -1 0 0.0469
2 -8 -1 0.0685
-5 -6 -3 0.0557
7 -4 -2 0.0703
-6 5 -1 0.0549
7 0 -3 0.0535

_exptl_crystal_size_max          0.14
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.801
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  52.00   1.00   10.00    --   17.71-118.00 -95.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                71
_reflns_number_total             71
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.829
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.105(12)
_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   1.170
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.170
_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)+(0.0118P)²+0.3647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C1, N1}
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uiso(C1) = Uiso(N1)
3. Others
 Fixed Sof: C1(0.04167) N1(0.02083)
;
_atom_sites_solution_hydrogens   .
_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 0.0230(5) Uani 1 48 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.0662(17) Uani 1 16 d S T P . .
C1 C 0.000000 0.897(6) 0.897(6) 0.12(3) Uiso 0.1667 4 d S . P . 2
N1 N 0.000000 0.897(6) 0.897(6) 0.12(3) Uiso 0.0833 4 d S . P A 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
Pb1 Cl1 2.88050(10) 9_655 ?
Pb1 Cl1 2.88050(10) 5_556 ?
Pb1 Cl1 2.88050(10) 5 ?
Pb1 Cl1 2.88050(10) . ?
Pb1 Cl1 2.88050(10) 9 ?
Pb1 Cl1 2.88050(10) 1_565 ?
Pb1 Cl1 6.4410(2) 15 ?
C1 C1 1.45(8) 29_667 ?
C1 C1 1.18(6) 26_557 ?
C1 C1 1.45(8) 33_676 ?
C1 C1 1.45(8) 6_467 ?
C1 C1 1.18(6) 2_575 ?
C1 C1 0.84(5) 5_465 ?
C1 C1 0.84(5) 9_456 ?
C1 C1 1.45(8) 34_476 ?
C1 C1 0.84(5) 10_656 ?
C1 C1 1.67(9) 25_577 ?
C1 C1 0.84(5) 30_665 ?

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
Cl1 Pb1 Cl1 90.0 9_655 . ?
Cl1 Pb1 Cl1 26.6 . 15 ?
Cl1 Pb1 Cl1 90.0 1_565 9 ?
Cl1 Pb1 Cl1 90.0 9_655 1_565 ?
Cl1 Pb1 Cl1 63.4 9 15 ?
Cl1 Pb1 Cl1 180.0 . 1_565 ?
Cl1 Pb1 Cl1 90.0 5_556 9 ?
Cl1 Pb1 Cl1 90.0 9_655 5 ?
Cl1 Pb1 Cl1 90.0 5 15 ?
Cl1 Pb1 Cl1 90.0 . 5 ?
Cl1 Pb1 Cl1 90.0 . 9 ?
Cl1 Pb1 Cl1 90.0 1_565 5 ?
Cl1 Pb1 Cl1 90.0 5 9 ?
Cl1 Pb1 Cl1 90.0 9_655 5_556 ?
Cl1 Pb1 Cl1 116.6 9_655 15 ?
Cl1 Pb1 Cl1 90.0 . 5_556 ?
Cl1 Pb1 Cl1 153.4 1_565 15 ?
Cl1 Pb1 Cl1 90.0 1_565 5_556 ?
Cl1 Pb1 Cl1 90.0 5_556 15 ?
Cl1 Pb1 Cl1 180.0 5 5_556 ?
Cl1 Pb1 Cl1 180.0 9_655 9 ?
Pb1 Cl1 Pb1 180.0 1_545 . ?
C1 C1 C1 33.557(1) 33_676 29_667 ?
C1 C1 C1 30.000(7) 10_656 29_667 ?
C1 C1 C1 73.22(3) 5_465 33_676 ?
C1 C1 C1 73.221(11) 30_665 34_476 ?
C1 C1 C1 35.264(1) 26_557 29_667 ?
C1 C1 C1 54.735(14) 9_456 34_476 ?
C1 C1 C1 65.905(11) 26_557 33_676 ?
C1 C1 C1 35.264(15) 2_575 34_476 ?
C1 C1 C1 90.000(18) 5_465 29_667 ?
C1 C1 C1 60.000(8) 29_667 34_476 ?
C1 C1 C1 30.000(4) 30_665 33_676 ?
C1 C1 C1 90.000(10) 30_665 6_467 ?
C1 C1 C1 90.00(2) 9_456 33_676 ?
C1 C1 C1 30.00(2) 9_456 6_467 ?
C1 C1 C1 35.264(1) 2_575 33_676 ?
C1 C1 C1 65.905(11) 2_575 6_467 ?
C1 C1 C1 54.735(3) 30_665 29_667 ?
C1 C1 C1 48.190(1) 29_667 6_467 ?
C1 C1 C1 73.22(3) 9_456 29_667 ?
C1 C1 C1 45.00(2) 9_456 26_557 ?
C1 C1 C1 65.905(11) 2_575 29_667 ?
C1 C1 C1 54.735(2) 10_656 33_676 ?
C1 C1 C1 90.000(1) 10_656 34_476 ?
C1 C1 C1 60.000(1) 10_656 30_665 ?
C1 C1 C1 30.000(11) 5_465 34_476 ?
C1 C1 C1 120.000(18) 10_656 5_465 ?
C1 C1 C1 65.9 26_557 34_476 ?
C1 C1 C1 90.000(18) 30_665 5_465 ?
C1 C1 C1 48.2 33_676 34_476 ?
C1 C1 C1 90.000(1) 10_656 9_456 ?
C1 C1 C1 73.221(8) 10_656 6_467 ?
C1 C1 C1 120.00(2) 30_665 9_456 ?
C1 C1 C1 54.735(3) 5_465 6_467 ?
C1 C1 C1 60.000(6) 5_465 9_456 ?
C1 C1 C1 35.264(6) 26_557 6_467 ?
C1 C1 C1 45.000(4) 10_656 26_557 ?
C1 C1 C1 60.000(15) 33_676 6_467 ?
C1 C1 C1 90.000(1) 30_665 26_557 ?
C1 C1 C1 33.557(3) 34_476 6_467 ?
C1 C1 C1 90.000(6) 5_465 26_557 ?

_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
;
####################################################################### 
# 
# 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_shi_5652_ilgu_autored
_database_code_depnum_ccdc_archive 'CCDC 2153154'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pb1, 0.167(C12), 0.083(N12)'
_chemical_formula_sum            'C2 I3 N Pb'
_chemical_formula_weight         625.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H5Pb1I3
_chemical_oxdiff_usercomment     AP_37
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'
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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   6.3640(4)
_cell_length_b                   6.3640(4)
_cell_length_c                   6.3640(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     257.75(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9450
_cell_measurement_theta_min      3.1930
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    25.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    4.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  33.00   1.00   50.00    --   17.71 -78.00-137.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0118689000
_diffrn_orient_matrix_UB_12      -0.0455532000
_diffrn_orient_matrix_UB_13      -0.1009856000
_diffrn_orient_matrix_UB_21      0.1053868000
_diffrn_orient_matrix_UB_22      -0.0269896000
_diffrn_orient_matrix_UB_23      0.0245061000
_diffrn_orient_matrix_UB_31      -0.0344125000
_diffrn_orient_matrix_UB_32      -0.0980162000
_diffrn_orient_matrix_UB_33      0.0403224000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                84
_reflns_number_total             92
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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         1.141
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.066
_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)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C2, N1}
2. Uiso/Uaniso restraints and constraints
Uiso(C2) = Uiso(N1)
3. Others
 Fixed Sof: C2(0.04167) N1(0.02083)
;
_atom_sites_solution_hydrogens   .
_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
Pb01 Pb 1.000000 1.000000 1.000000 0.0275(4) Uani 1 48 d S T P . .
I002 I 1.000000 0.500000 1.000000 0.0742(7) Uani 1 16 d S T P . .
C2 C 1.410(3) 0.500000 1.410(3) 0.07(2) Uiso 0.1667 4 d S . P . 3
N1 N 1.410(3) 0.500000 1.410(3) 0.07(2) Uiso 0.0833 4 d S . P A 4


_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 Pb01 0.0000 10_757 ?
Pb01 I002 3.1820(2) 5_556 ?
Pb01 I002 3.1820(2) 9_655 ?
Pb01 I002 3.18200(19) 5 ?
Pb01 I002 3.18200(19) . ?
Pb01 I002 3.1820(2) 1_565 ?
Pb01 I002 3.18200(19) 9 ?
C2 C2 1.41(5) 10_748 ?
C2 C2 1.15(4) 2_865 ?
C2 C2 0.81(3) 5_546 ?
C2 C2 1.63(6) 25_868 ?
C2 C2 0.81(3) 9_645 ?
C2 C2 1.41(5) 33_778 ?
C2 C2 1.41(5) 30_846 ?
C2 C2 0.81(3) 34_675 ?
C2 C2 1.41(5) 29_877 ?
C2 C2 0.81(3) 6_577 ?
C2 C2 1.15(4) 26_558 ?

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
Pb01 Pb01 I002 0.0 10_757 9_655 ?
Pb01 Pb01 I002 0.0 10_757 1_565 ?
Pb01 Pb01 I002 0.0 10_757 . ?
Pb01 Pb01 I002 0.0 10_757 5_556 ?
Pb01 Pb01 I002 0.0 10_757 9 ?
Pb01 Pb01 I002 0.0 10_757 5 ?
I002 Pb01 I002 90.0 5 9 ?
I002 Pb01 I002 90.0 . 5_556 ?
I002 Pb01 I002 90.0 1_565 5 ?
I002 Pb01 I002 90.0 9_655 5 ?
I002 Pb01 I002 180.0 . 1_565 ?
I002 Pb01 I002 90.0 . 5 ?
I002 Pb01 I002 180.0 9_655 9 ?
I002 Pb01 I002 180.0 5 5_556 ?
I002 Pb01 I002 90.0 1_565 9 ?
I002 Pb01 I002 90.0 9_655 1_565 ?
I002 Pb01 I002 90.0 5_556 9 ?
I002 Pb01 I002 90.0 1_565 5_556 ?
I002 Pb01 I002 90.0 9_655 5_556 ?
I002 Pb01 I002 90.0 9_655 . ?
I002 Pb01 I002 90.0 . 9 ?
Pb01 I002 Pb01 180.0 15_565 . ?
Pb01 I002 Pb01 180.0 15_565 10_757 ?
Pb01 I002 Pb01 0.0 . 10_757 ?
C2 C2 C2 54.7 9_645 10_748 ?
C2 C2 C2 54.737(1) 6_577 29_877 ?
C2 C2 C2 73.223(17) 5_546 33_778 ?
C2 C2 C2 35.265(1) 26_558 10_748 ?
C2 C2 C2 35.265(1) 2_865 29_877 ?
C2 C2 C2 48.190(1) 33_778 10_748 ?
C2 C2 C2 65.906(12) 2_865 33_778 ?
C2 C2 C2 73.223(1) 34_675 30_846 ?
C2 C2 C2 90.00(2) 5_546 29_877 ?
C2 C2 C2 30.001(5) 9_645 30_846 ?
C2 C2 C2 90.002(1) 34_675 10_748 ?
C2 C2 C2 65.906(5) 26_558 30_846 ?
C2 C2 C2 35.265(6) 2_865 30_846 ?
C2 C2 C2 60.001(1) 33_778 30_846 ?
C2 C2 C2 48.190(1) 29_877 30_846 ?
C2 C2 C2 33.558(2) 10_748 30_846 ?
C2 C2 C2 90.002(1) 9_645 26_558 ?
C2 C2 C2 73.22(2) 9_645 29_877 ?
C2 C2 C2 45.001(9) 5_546 26_558 ?
C2 C2 C2 90.002(9) 6_577 30_846 ?
C2 C2 C2 54.737(3) 34_675 33_778 ?
C2 C2 C2 33.558(2) 33_778 29_877 ?
C2 C2 C2 30.001(2) 6_577 33_778 ?
C2 C2 C2 54.737(17) 5_546 30_846 ?
C2 C2 C2 60.001(2) 34_675 6_577 ?
C2 C2 C2 73.2 6_577 10_748 ?
C2 C2 C2 90.00(3) 34_675 9_645 ?
C2 C2 C2 30.001(8) 34_675 29_877 ?
C2 C2 C2 120.00(3) 6_577 9_645 ?
C2 C2 C2 90.002(10) 9_645 33_778 ?
C2 C2 C2 120.00(2) 34_675 5_546 ?
C2 C2 C2 30.001(16) 5_546 10_748 ?
C2 C2 C2 90.002(1) 6_577 5_546 ?
C2 C2 C2 65.906(11) 26_558 29_877 ?
C2 C2 C2 60.001(5) 9_645 5_546 ?
C2 C2 C2 65.906(12) 2_865 10_748 ?
C2 C2 C2 90.002(1) 34_675 26_558 ?
C2 C2 C2 35.3 26_558 33_778 ?
C2 C2 C2 45.001(5) 6_577 26_558 ?
C2 C2 C2 60.001(7) 29_877 10_748 ?

_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 1.037
_oxdiff_exptl_absorpt_empirical_full_min 0.965
