# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shs_49_ilgu_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2390779'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br0.848 I2.152 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br0.85 I2.15 N Pb'
_chemical_formula_weight         585.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6Pb1Br0.7I2.3
_chemical_oxdiff_usercomment     HD32_230K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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                   6.2570(2)
_cell_length_b                   6.2570(2)
_cell_length_c                   6.2570(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     244.96(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.4080
_cell_measurement_theta_min      7.0770
_shelx_estimated_absorpt_T_max   0.094
_shelx_estimated_absorpt_T_min   0.040
_exptl_absorpt_coefficient_mu    90.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    3.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             245
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 -1 0.0259
-4 1 2 0.0289
2 2 3 0.0306
3 -1 2 0.0284
-1 1 4 0.0259
2 0 4 0.0267
-2 0 -4 0.0276
3 -2 2 0.0267
0 0 4 0.0266
-1 0 -4 0.0304
3 -1 -2 0.0216
4 1 -1 0.0192
0 -3 3 0.0312
3 -3 -1 0.0243
-3 -2 1 0.0305
-3 1 2 0.0289
1 4 0 0.0571

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8911 -0.4515 -1.0752 0.4493 0.7323 -0.5118
-3.5739 0.9253 1.6843 0.1323 0.2107 -0.9686
1.6304 1.6413 3.3458 -0.4921 -0.8073 -0.3257
3.4673 -0.7867 1.9608 -0.1196 -0.9077 0.4023
-1.2993 0.9551 3.7289 -0.0635 -0.5078 -0.8591
1.8256 -0.0298 3.6310 -0.1260 -0.9715 -0.2006
-1.8498 0.0392 -3.6187 0.1262 0.9729 0.1936
3.3670 -1.5812 1.6222 0.0677 -0.8654 0.4966
0.0025 -0.1231 4.0613 0.0664 -0.8069 -0.5870
-0.8356 0.4988 -3.9447 -0.0746 0.9181 0.3892
3.2516 -0.8236 -2.2847 -0.1316 -0.0425 0.9904
3.6475 1.1542 -1.3603 -0.6104 -0.1843 0.7704
-0.0899 -2.9737 2.7615 0.7129 -0.6756 -0.1880
2.7543 -2.8797 -0.7640 0.3974 -0.3724 0.8387
-3.1945 -2.3433 0.9003 0.8358 0.1543 -0.5269
-2.8945 1.4405 2.4538 -0.0402 -0.0107 -0.9991
0.9392 3.9376 -0.3496 -0.9877 0.1285 -0.0887

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.154
_diffrn_reflns_theta_min         7.077
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  34.00   0.50    0.11    --  -36.84  23.00 -92.00  122
  2  ω    -49.00 -23.00   0.50    0.45    -- -103.75  45.00-150.00   52
  3  ω    -79.00 -25.00   0.50    0.45    -- -103.75 111.00 -60.00  108
  4  ω    -77.00 -28.00   0.50    0.45    -- -103.75 143.00 132.00   98
  5  ω    -51.00 -25.00   0.50    0.45    -- -103.75  45.00  90.00   52
  6  ω   -174.00 -86.00   0.50    0.45    -- -103.75-104.00 -23.00  176
  7  ω   -161.00-135.00   0.50    0.45    -- -103.75-128.00-112.00   52
  8  ω   -107.00 -75.00   0.50    0.45    -- -103.75-128.00-112.00   64
  9  ω     34.00  60.00   0.50    0.45    --  109.47 -61.00 -60.00   52
 10  ω     32.00  68.00   0.50    0.45    --  109.47 -77.00 -90.00   72
 11  ω     72.00 102.00   0.50    0.45    --  109.47 -77.00 -90.00   60
 12  ω     70.00 111.00   0.50    0.11    --   36.84 178.00  60.00   82
 13  ω     85.00 113.00   0.50    0.11    --   36.84 178.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0916121000
_diffrn_orient_matrix_UB_12      -0.2281543000
_diffrn_orient_matrix_UB_13      0.0094801000
_diffrn_orient_matrix_UB_21      -0.1393301000
_diffrn_orient_matrix_UB_22      0.0483567000
_diffrn_orient_matrix_UB_23      -0.1971181000
_diffrn_orient_matrix_UB_31      0.1813062000
_diffrn_orient_matrix_UB_32      -0.0788154000
_diffrn_orient_matrix_UB_33      -0.1470381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                188
_reflns_number_total             195
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         195
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.179
_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)+(0.1502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.66131
 0.33869
2. Shared sites
{Br1, I1}
3. Restrained distances
 C1_$1-C1_$2
 1.45 with sigma of 0.02
 C1_$2-N1_$3
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uiso(C1) = Uiso(N1)
5. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) N1(0.020825)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0289(15) Uani 1 48 d S T P . .
Br1 Br 0.500000 0.500000 0.000000 0.072(2) Uani 0.28(6) 16 d S T P A 1
I1 I 0.500000 0.500000 0.000000 0.072(2) Uani 0.72(6) 16 d S T P A 2
C1 C 0.000000 0.116(3) 0.000000 0.07(3) Uiso 0.3334 8 d S . P . .
N1 N 0.000000 0.141(5) -0.141(5) 0.07(3) Uiso 0.0833 4 d S . P . .


_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 3.12850(10) 9_565 ?
Pb1 Br1 3.12850(10) . ?
Pb1 Br1 3.12850(10) 1_556 ?
Pb1 Br1 3.12850(10) 5_655 ?
Pb1 Br1 3.12850(10) 5 ?
Pb1 Br1 3.12850(10) 9 ?
Pb1 I1 3.12850(10) . ?
C1 C1 1.03(2) 29 ?
C1 C1 1.03(2) 5 ?
C1 C1 1.03(2) 10 ?
C1 C1 1.03(2) 9 ?
C1 N1 0.90(3) 34 ?
C1 N1 1.45(3) 29 ?
C1 N1 0.90(3) 26 ?
C1 N1 0.90(3) 33 ?
C1 N1 0.90(3) . ?
C1 N1 1.45(3) 30 ?
C1 N1 1.45(3) 6 ?
C1 N1 1.45(3) 5 ?
N1 N1 1.25(4) 34 ?
N1 N1 1.25(4) 6 ?
N1 N1 1.25(4) 33 ?
N1 N1 1.25(4) 29 ?
N1 N1 1.77(6) 26 ?
N1 N1 1.77(6) 2 ?

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_565 . ?
Br1 Pb1 Br1 90.0 . 9 ?
Br1 Pb1 Br1 90.0 9_565 1_556 ?
Br1 Pb1 Br1 90.0 5_655 9 ?
Br1 Pb1 Br1 90.0 9_565 5_655 ?
Br1 Pb1 Br1 90.0 9_565 5 ?
Br1 Pb1 Br1 180.0 5 5_655 ?
Br1 Pb1 Br1 90.0 1_556 9 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 180.0 9_565 9 ?
Br1 Pb1 Br1 90.0 . 5_655 ?
Br1 Pb1 Br1 90.0 1_556 5 ?
Br1 Pb1 Br1 90.0 1_556 5_655 ?
Br1 Pb1 Br1 180.0 . 1_556 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 180.0 . 1_556 ?
I1 Pb1 Br1 90.0 . 5_655 ?
I1 Pb1 Br1 90.0 . 5 ?
Pb1 Br1 Pb1 180.0 1_554 . ?
Pb1 I1 Pb1 180.0 1_554 . ?
C1 C1 C1 90.000(1) 10 9 ?
C1 C1 C1 60.000(1) 9 5 ?
C1 C1 C1 60.000(1) 10 5 ?
C1 C1 C1 60.0 10 29 ?
C1 C1 C1 60.000(1) 9 29 ?
C1 C1 C1 90.001(1) 29 5 ?
C1 C1 N1 94.4(10) 9 5 ?
C1 C1 N1 38.0(7) 9 29 ?
C1 C1 N1 38.0(7) 5 30 ?
C1 C1 N1 38.0(7) 9 30 ?
C1 C1 N1 38.0(7) 29 29 ?
C1 C1 N1 94.4(10) 5 29 ?
C1 C1 N1 94.4(10) 9 6 ?
C1 C1 N1 38.0(7) 5 5 ?
C1 C1 N1 94.4(10) 10 29 ?
C1 C1 N1 38.0(7) 10 6 ?
C1 C1 N1 94.4(10) 10 30 ?
C1 C1 N1 38.0(7) 10 5 ?
C1 C1 N1 38.0(7) 29 6 ?
C1 C1 N1 94.4(10) 29 30 ?
C1 C1 N1 94.4(10) 5 6 ?
C1 C1 N1 94.4(10) 29 5 ?
N1 C1 C1 97.1(14) 34 29 ?
N1 C1 C1 97.1(14) . 9 ?
N1 C1 C1 55(2) 26 5 ?
N1 C1 C1 145(2) 33 9 ?
N1 C1 C1 97.1(14) 26 10 ?
N1 C1 C1 97.1(14) 33 5 ?
N1 C1 C1 145(2) . 5 ?
N1 C1 C1 55(2) 33 10 ?
N1 C1 C1 97.1(14) . 10 ?
N1 C1 C1 97.1(14) 33 29 ?
N1 C1 C1 145(2) 34 10 ?
N1 C1 C1 55(2) 34 9 ?
N1 C1 C1 55(2) . 29 ?
N1 C1 C1 145(2) 26 29 ?
N1 C1 C1 97.1(14) 26 9 ?
N1 C1 C1 97.1(14) 34 5 ?
N1 C1 N1 59.1(8) 34 30 ?
N1 C1 N1 88.2(7) 34 . ?
N1 C1 N1 75.4(10) 6 29 ?
N1 C1 N1 88.2(7) 26 33 ?
N1 C1 N1 133.6(14) 26 29 ?
N1 C1 N1 120(2) 6 30 ?
N1 C1 N1 133.6(14) 26 6 ?
N1 C1 N1 75.4(10) 30 29 ?
N1 C1 N1 88.2(7) 33 . ?
N1 C1 N1 133.6(14) 34 6 ?
N1 C1 N1 133.6(14) 33 30 ?
N1 C1 N1 59.1(8) 26 5 ?
N1 C1 N1 59.1(8) 34 29 ?
N1 C1 N1 160(4) 34 33 ?
N1 C1 N1 133.6(14) . 30 ?
N1 C1 N1 133.6(14) 33 29 ?
N1 C1 N1 75.4(10) 30 5 ?
N1 C1 N1 160(4) 26 . ?
N1 C1 N1 59.1(8) . 6 ?
N1 C1 N1 59.1(8) 33 6 ?
N1 C1 N1 88.2(7) 34 26 ?
N1 C1 N1 120(2) 29 5 ?
N1 C1 N1 59.1(8) . 29 ?
N1 C1 N1 59.1(8) 33 5 ?
N1 C1 N1 75.4(10) 6 5 ?
N1 C1 N1 133.6(14) 34 5 ?
N1 C1 N1 59.1(8) 26 30 ?
N1 C1 N1 133.6(14) . 5 ?
C1 N1 C1 70(4) 29 . ?
C1 N1 C1 51(3) . 25 ?
C1 N1 C1 45(2) 29 10 ?
C1 N1 C1 18.7(16) 29 25 ?
C1 N1 C1 33.9(12) 9 25 ?
C1 N1 C1 18.7(16) . 5 ?
C1 N1 C1 33.9(12) 10 5 ?
C1 N1 C1 45(2) . 10 ?
C1 N1 C1 60(2) 9 10 ?
C1 N1 C1 45(2) . 9 ?
C1 N1 C1 33.9(12) 10 25 ?
C1 N1 C1 51(3) 29 5 ?
C1 N1 C1 45(2) 29 9 ?
C1 N1 C1 33.9(12) 9 5 ?
C1 N1 C1 32.5(10) 5 25 ?
C1 N1 N1 82.9(14) 29 34 ?
C1 N1 N1 52.3(5) 10 26 ?
C1 N1 N1 80(2) 29 26 ?
C1 N1 N1 45.9(4) . 33 ?
C1 N1 N1 82.9(14) . 29 ?
C1 N1 N1 52.3(5) 9 26 ?
C1 N1 N1 10(2) . 26 ?
C1 N1 N1 52.3(5) 10 2 ?
C1 N1 N1 82.9(14) . 6 ?
C1 N1 N1 82.9(14) 29 33 ?
C1 N1 N1 45.9(4) . 34 ?
C1 N1 N1 45.9(4) 29 29 ?
C1 N1 N1 10(2) 29 2 ?
C1 N1 N1 52.3(5) 9 2 ?
C1 N1 N1 80(2) . 2 ?
C1 N1 N1 45.9(4) 29 6 ?
N1 N1 C1 85.6(10) 6 9 ?
N1 N1 C1 70.1(3) 34 25 ?
N1 N1 C1 51.7(2) 29 25 ?
N1 N1 C1 51.7(2) 33 5 ?
N1 N1 C1 70.1(3) 6 5 ?
N1 N1 C1 61.2(5) 26 25 ?
N1 N1 C1 51.7(2) 34 5 ?
N1 N1 C1 38.0(7) 29 9 ?
N1 N1 C1 38.0(7) 33 10 ?
N1 N1 C1 85.6(10) 33 9 ?
N1 N1 C1 38.0(7) 6 10 ?
N1 N1 C1 85.6(10) 29 10 ?
N1 N1 C1 70.1(3) 29 5 ?
N1 N1 C1 28.8(5) 2 25 ?
N1 N1 C1 61.2(5) 2 5 ?
N1 N1 C1 85.6(10) 34 10 ?
N1 N1 C1 38.0(7) 34 9 ?
N1 N1 C1 28.8(5) 26 5 ?
N1 N1 C1 51.7(2) 6 25 ?
N1 N1 C1 70.1(3) 33 25 ?
N1 N1 N1 89.998(2) 34 33 ?
N1 N1 N1 89.998(2) 6 29 ?
N1 N1 N1 44.999(1) 33 26 ?
N1 N1 N1 60.0 34 29 ?
N1 N1 N1 45.0 34 26 ?
N1 N1 N1 89.999(1) 33 2 ?
N1 N1 N1 44.999(1) 29 2 ?
N1 N1 N1 89.998(3) 29 26 ?
N1 N1 N1 90.0 34 2 ?
N1 N1 N1 119.997(2) 34 6 ?
N1 N1 N1 119.997(2) 33 29 ?
N1 N1 N1 44.999(2) 6 2 ?
N1 N1 N1 90.0 26 2 ?
N1 N1 N1 59.999(1) 6 33 ?
N1 N1 N1 89.998(1) 6 26 ?

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
C1 C1 N1 C1 -45.45(18) 10 . . 29 ?
C1 C1 N1 C1 45.45(18) 9 . . 5 ?
C1 C1 N1 C1 45.45(18) 29 . . 10 ?
C1 C1 N1 C1 -45.45(18) 10 . . 5 ?
C1 C1 N1 C1 0.0 29 . . 5 ?
C1 C1 N1 C1 45.45(19) 9 . . 25 ?
C1 C1 N1 C1 45.45(18) 5 . . 10 ?
C1 C1 N1 C1 -45.45(18) 29 . . 9 ?
C1 C1 N1 C1 -45.45(18) 5 . . 9 ?
C1 C1 N1 C1 0.000(1) 5 . . 29 ?
C1 C1 N1 C1 -45.45(18) 10 . . 25 ?
C1 C1 N1 C1 90.9(4) 9 . . 10 ?
C1 C1 N1 C1 0.000(1) 29 . . 25 ?
C1 C1 N1 C1 45.45(18) 9 . . 29 ?
C1 C1 N1 C1 0.000(1) 5 . . 25 ?
C1 C1 N1 C1 -90.9(4) 10 . . 9 ?
C1 C1 N1 N1 180.000(10) 5 . . 26 ?
C1 C1 N1 N1 -145(2) 10 . . 34 ?
C1 C1 N1 N1 -134.55(19) 9 . . 26 ?
C1 C1 N1 N1 -45.45(18) 10 . . 2 ?
C1 C1 N1 N1 -45.45(18) 29 . . 29 ?
C1 C1 N1 N1 100(2) 29 . . 33 ?
C1 C1 N1 N1 -100(2) 29 . . 34 ?
C1 C1 N1 N1 90.9(4) 9 . . 6 ?
C1 C1 N1 N1 145(2) 9 . . 33 ?
C1 C1 N1 N1 45.45(18) 29 . . 6 ?
C1 C1 N1 N1 -100(2) 5 . . 34 ?
C1 C1 N1 N1 -54.5(18) 9 . . 34 ?
C1 C1 N1 N1 100(2) 5 . . 33 ?
C1 C1 N1 N1 45.45(18) 5 . . 6 ?
C1 C1 N1 N1 0.000(2) 5 . . 2 ?
C1 C1 N1 N1 -45.45(19) 5 . . 29 ?
C1 C1 N1 N1 -90.9(4) 10 . . 29 ?
C1 C1 N1 N1 -0.001(1) 10 . . 6 ?
C1 C1 N1 N1 54.5(18) 10 . . 33 ?
C1 C1 N1 N1 0.000(3) 29 . . 2 ?
C1 C1 N1 N1 0.001(1) 9 . . 29 ?
C1 C1 N1 N1 134.55(18) 10 . . 26 ?
C1 C1 N1 N1 180.000(9) 29 . . 26 ?
C1 C1 N1 N1 45.45(18) 9 . . 2 ?
N1 C1 N1 C1 145(2) 34 . . 10 ?
N1 C1 N1 C1 -12(3) 5 . . 10 ?
N1 C1 N1 C1 0.001(1) 6 . . 10 ?
N1 C1 N1 C1 -100(2) 33 . . 29 ?
N1 C1 N1 C1 45.45(18) 29 . . 29 ?
N1 C1 N1 C1 100(2) 34 . . 29 ?
N1 C1 N1 C1 180.000(3) 26 . . 29 ?
N1 C1 N1 C1 90.9(4) 29 . . 10 ?
N1 C1 N1 C1 54.5(18) 34 . . 9 ?
N1 C1 N1 C1 134.55(19) 26 . . 9 ?
N1 C1 N1 C1 -0.001(1) 29 . . 9 ?
N1 C1 N1 C1 58(3) 30 . . 5 ?
N1 C1 N1 C1 -58(3) 5 . . 29 ?
N1 C1 N1 C1 -45.45(18) 6 . . 25 ?
N1 C1 N1 C1 100(2) 34 . . 5 ?
N1 C1 N1 C1 58(3) 30 . . 29 ?
N1 C1 N1 C1 -45.45(18) 6 . . 5 ?
N1 C1 N1 C1 12(3) 30 . . 9 ?
N1 C1 N1 C1 45.45(19) 29 . . 5 ?
N1 C1 N1 C1 180.000(2) 26 . . 5 ?
N1 C1 N1 C1 100(2) 34 . . 25 ?
N1 C1 N1 C1 -54.5(18) 33 . . 10 ?
N1 C1 N1 C1 -100(2) 33 . . 25 ?
N1 C1 N1 C1 -145(2) 33 . . 9 ?
N1 C1 N1 C1 45.45(18) 29 . . 25 ?
N1 C1 N1 C1 -58(3) 5 . . 5 ?
N1 C1 N1 C1 -134.55(19) 26 . . 10 ?
N1 C1 N1 C1 180.000(3) 26 . . 25 ?
N1 C1 N1 C1 103(3) 30 . . 10 ?
N1 C1 N1 C1 -90.9(4) 6 . . 9 ?
N1 C1 N1 C1 -45.45(18) 6 . . 29 ?
N1 C1 N1 C1 -100(2) 33 . . 5 ?
N1 C1 N1 C1 58(3) 30 . . 25 ?
N1 C1 N1 C1 -58(3) 5 . . 25 ?
N1 C1 N1 C1 -103(3) 5 . . 9 ?
N1 C1 N1 N1 -145(2) 6 . . 34 ?
N1 C1 N1 N1 103(3) 30 . . 6 ?
N1 C1 N1 N1 -80(2) 34 . . 26 ?
N1 C1 N1 N1 -145(2) 33 . . 29 ?
N1 C1 N1 N1 -12(3) 5 . . 6 ?
N1 C1 N1 N1 -103(3) 5 . . 29 ?
N1 C1 N1 N1 -54.5(18) 33 . . 6 ?
N1 C1 N1 N1 180.000(4) 26 . . 2 ?
N1 C1 N1 N1 -42.3(12) 30 . . 34 ?
N1 C1 N1 N1 -134.55(18) 26 . . 6 ?
N1 C1 N1 N1 -122(3) 30 . . 26 ?
N1 C1 N1 N1 -45.45(18) 6 . . 2 ?
N1 C1 N1 N1 80(2) 33 . . 26 ?
N1 C1 N1 N1 -80(2) 26 . . 33 ?
N1 C1 N1 N1 -134.55(19) 29 . . 26 ?
N1 C1 N1 N1 122(3) 5 . . 26 ?
N1 C1 N1 N1 -158(5) 5 . . 34 ?
N1 C1 N1 N1 145(2) 29 . . 33 ?
N1 C1 N1 N1 145(2) 34 . . 6 ?
N1 C1 N1 N1 42.3(12) 5 . . 33 ?
N1 C1 N1 N1 54.5(18) 34 . . 29 ?
N1 C1 N1 N1 100(2) 34 . . 2 ?
N1 C1 N1 N1 -90.9(4) 6 . . 29 ?
N1 C1 N1 N1 12(3) 30 . . 29 ?
N1 C1 N1 N1 58(3) 30 . . 2 ?
N1 C1 N1 N1 -54.5(18) 29 . . 34 ?
N1 C1 N1 N1 -160(4) 34 . . 33 ?
N1 C1 N1 N1 45.45(18) 29 . . 2 ?
N1 C1 N1 N1 -58(3) 5 . . 2 ?
N1 C1 N1 N1 54.5(18) 6 . . 33 ?
N1 C1 N1 N1 134.55(18) 6 . . 26 ?
N1 C1 N1 N1 134.55(18) 26 . . 29 ?
N1 C1 N1 N1 -100(2) 33 . . 2 ?
N1 C1 N1 N1 158(5) 30 . . 33 ?
N1 C1 N1 N1 90.9(4) 29 . . 6 ?
N1 C1 N1 N1 80(2) 26 . . 34 ?
N1 C1 N1 N1 160(4) 33 . . 34 ?

_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 4.859
_oxdiff_exptl_absorpt_empirical_full_min 0.404
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.66131 424 190 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.33869 416 190 nmt 0.6672 0.6666 0.3337 -0.6666 0.3333 0.6665 0.3327 -0.6674
0.6669

_twin_special_details            
;
Component 2 rotated by 70.4568° 
around [-0.71 -0.00 -0.71] (reciprocal) or [-0.71 0.00 -0.71] (direct)
;
####################################################################### 
# 
# 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_3213_ilgu_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2390781'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2.013 I0.987 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br2.01 I0.99 N Pb'
_chemical_formula_weight         531.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6Pb1Br2I1
_chemical_oxdiff_usercomment     PbBr2+PbI2+Az
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'
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                   6.0891(2)
_cell_length_b                   6.0891(2)
_cell_length_c                   6.0891(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     225.77(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    294
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.8050
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   0.371
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    30.871
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.093
_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    3.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 -6 0.0311
-8 2 -4 0.0489
7 -1 5 0.0699
3 -6 5 0.0480
8 -2 1 0.0651
-5 -5 5 0.0545
-8 -2 3 0.0504
5 -2 -7 0.0373
-3 1 8 0.0089
-5 7 3 0.0074
4 5 5 0.0616
-2 8 -3 0.0261
7 4 -2 0.0723

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.5656 -4.4357 -6.4170 0.6544 -0.6159 -0.4387
-7.5198 2.0661 -3.6032 0.1963 -0.1927 0.9614
7.0047 -1.3114 4.7979 -0.3154 0.3049 -0.8986
2.5524 -6.4410 5.0741 0.3260 0.6924 -0.6437
8.2876 -2.1470 0.6810 -0.0685 -0.1345 -0.9885
-4.5738 -5.2407 5.0321 0.4236 0.8900 0.1684
-8.0063 -1.7504 2.5608 0.2958 0.6155 0.7305
5.0664 -1.5929 -6.7361 0.3365 -0.8140 -0.4734
-3.0939 0.7888 7.9620 -0.3752 0.9041 0.2047
-4.5064 6.7978 2.6664 -0.6813 0.1659 0.7130
4.3214 5.0405 5.4452 -0.9084 0.2149 -0.3588
-2.0611 7.6454 -3.3217 -0.5486 -0.5752 0.6068
7.2991 4.1888 -1.7125 -0.5626 -0.5991 -0.5697

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_temperature      293
_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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  -9.00   1.00   30.00    --  -15.29 133.00 -96.00   59
  2  ω    -17.00  51.00   1.00   30.00    --  -15.29  65.00 164.00   68
;
_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      -0.0304665000
_diffrn_orient_matrix_UB_12      -0.1012291000
_diffrn_orient_matrix_UB_13      -0.0489321000
_diffrn_orient_matrix_UB_21      -0.0350123000
_diffrn_orient_matrix_UB_22      -0.0395490000
_diffrn_orient_matrix_UB_23      0.1038622000
_diffrn_orient_matrix_UB_31      -0.1067823000
_diffrn_orient_matrix_UB_32      0.0419137000
_diffrn_orient_matrix_UB_33      -0.0199417000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                183
_reflns_number_total             232
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         232
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.004
_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)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.35124
 0.64876
2. Shared sites
{Br1, I1}
3. Restrained distances
 N1-C1
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C1) = Uiso(N1)
Uanis(Br1) = Uanis(I1)
5. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) N1(0.020825)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0346(7) Uani 1 48 d S T P . .
Br1 Br 0.500000 0.500000 0.000000 0.0777(15) Uani 0.67(3) 16 d S T P A 1
C1 C 0.000000 -0.119(12) 0.000000 0.08(2) Uiso 0.3334 8 d DS . P . .
N1 N 0.200(10) 0.000000 0.000000 0.08(2) Uiso 0.1666 8 d DS . P . .
I1 I 0.500000 0.500000 0.000000 0.0777(15) Uani 0.33(3) 16 d S T 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
Pb1 Br1 3.04455(10) 9_565 ?
Pb1 Br1 3.04455(10) 5 ?
Pb1 Br1 3.04455(10) 9 ?
Pb1 Br1 3.04455(10) 1_556 ?
Pb1 Br1 3.04455(10) . ?
Pb1 Br1 3.04455(10) 5_655 ?
Pb1 I1 3.04455(10) . ?
C1 C1 1.45(14) 25 ?
C1 C1 1.03(10) 5 ?
C1 C1 1.03(10) 33 ?
C1 C1 1.03(10) 29 ?
C1 C1 1.03(10) 9 ?
C1 N1 1.42(3) . ?
C1 N1 1.94(5) 5 ?
C1 N1 1.42(3) 25 ?
C1 N1 1.42(3) 9 ?
C1 N1 1.42(3) 33 ?
C1 N1 0.49(12) 29 ?
N1 N1 1.72(8) 33 ?
N1 N1 1.72(8) 29 ?
N1 N1 1.72(8) 5 ?
N1 N1 1.72(8) 9 ?

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_565 . ?
Br1 Pb1 Br1 90.0 . 5_655 ?
Br1 Pb1 Br1 90.0 1_556 9 ?
Br1 Pb1 Br1 90.0 9_565 5_655 ?
Br1 Pb1 Br1 90.0 1_556 5_655 ?
Br1 Pb1 Br1 180.0 9_565 9 ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 90.0 5_655 9 ?
Br1 Pb1 Br1 90.0 9_565 5 ?
Br1 Pb1 Br1 90.0 9_565 1_556 ?
Br1 Pb1 Br1 180.0 5 5_655 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 90.0 1_556 5 ?
Br1 Pb1 Br1 180.0 . 1_556 ?
Br1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 90.0 . 5_655 ?
I1 Pb1 Br1 90.0 . 5 ?
I1 Pb1 Br1 180.0 . 1_556 ?
Pb1 Br1 Pb1 180.0 1_554 . ?
C1 C1 C1 45.001(3) 33 25 ?
C1 C1 C1 45.001(3) 5 25 ?
C1 C1 C1 90.002(6) 33 9 ?
C1 C1 C1 60.0 9 5 ?
C1 C1 C1 45.0 9 25 ?
C1 C1 C1 90.002(3) 29 5 ?
C1 C1 C1 60.0 33 29 ?
C1 C1 C1 60.001(3) 29 9 ?
C1 C1 C1 45.0 29 25 ?
C1 C1 C1 60.0 33 5 ?
C1 C1 N1 0.0 25 5 ?
C1 C1 N1 45.001(3) 33 5 ?
C1 C1 N1 45.001(3) 5 5 ?
C1 C1 N1 14(3) 29 9 ?
C1 C1 N1 14(3) 9 25 ?
C1 C1 N1 69(2) 9 9 ?
C1 C1 N1 69(2) 29 . ?
C1 C1 N1 104(3) 5 9 ?
C1 C1 N1 45.0 9 5 ?
C1 C1 N1 69(2) 33 33 ?
C1 C1 N1 69(2) 5 25 ?
C1 C1 N1 104(3) 29 33 ?
C1 C1 N1 14(3) 33 . ?
C1 C1 N1 69(2) 9 33 ?
C1 C1 N1 104(3) 9 . ?
C1 C1 N1 14(3) 5 33 ?
C1 C1 N1 45.0 29 5 ?
C1 C1 N1 104(3) 33 25 ?
C1 C1 N1 69(2) 5 . ?
C1 C1 N1 69(2) 29 25 ?
C1 C1 N1 69(2) 33 9 ?
N1 C1 C1 180.0 29 25 ?
N1 C1 C1 59(3) 25 25 ?
N1 C1 C1 134.999(2) 29 33 ?
N1 C1 C1 135.0 29 5 ?
N1 C1 C1 134.999(3) 29 9 ?
N1 C1 C1 59(3) . 25 ?
N1 C1 C1 59(3) 9 25 ?
N1 C1 C1 134.999(2) 29 29 ?
N1 C1 C1 59(3) 33 25 ?
N1 C1 N1 59(3) 9 5 ?
N1 C1 N1 59(3) . 5 ?
N1 C1 N1 180.0 29 5 ?
N1 C1 N1 59(3) 33 5 ?
N1 C1 N1 118(7) 9 33 ?
N1 C1 N1 59(3) 25 5 ?
N1 C1 N1 75(3) . 9 ?
N1 C1 N1 75(3) . 33 ?
N1 C1 N1 118(7) . 25 ?
N1 C1 N1 121(3) 29 33 ?
N1 C1 N1 121(3) 29 25 ?
N1 C1 N1 75(3) 9 25 ?
N1 C1 N1 121(3) 29 . ?
N1 C1 N1 75(3) 33 25 ?
N1 C1 N1 121(3) 29 9 ?
C1 N1 C1 31(3) 33 . ?
C1 N1 C1 42(5) . 29 ?
C1 N1 C1 0.0 33 9 ?
C1 N1 C1 31(3) 33 29 ?
C1 N1 C1 62(7) 5 29 ?
C1 N1 C1 31(3) 25 9 ?
C1 N1 C1 31(3) . 9 ?
C1 N1 C1 31(3) 5 9 ?
C1 N1 C1 31(3) 33 25 ?
C1 N1 C1 31(3) 33 5 ?
C1 N1 C1 42(5) 25 29 ?
C1 N1 C1 62(7) . 25 ?
C1 N1 C1 42(5) 5 25 ?
C1 N1 C1 42(5) . 5 ?
C1 N1 C1 31(3) 29 9 ?
C1 N1 N1 14(3) . 29 ?
C1 N1 N1 45.0 33 29 ?
C1 N1 N1 45.0 33 9 ?
C1 N1 N1 52.6(16) 25 9 ?
C1 N1 N1 45.0 33 33 ?
C1 N1 N1 52.6(16) 25 33 ?
C1 N1 N1 52.6(16) . 9 ?
C1 N1 N1 52.6(16) . 33 ?
C1 N1 N1 52.6(16) 29 5 ?
C1 N1 N1 52.6(16) 29 29 ?
C1 N1 N1 14(3) 5 33 ?
C1 N1 N1 52.6(16) 5 29 ?
C1 N1 N1 45.0 33 5 ?
C1 N1 N1 76(3) . 5 ?
C1 N1 N1 52.6(16) 5 5 ?
C1 N1 N1 76(3) 25 29 ?
C1 N1 N1 76(3) 29 33 ?
C1 N1 N1 14(3) 25 5 ?
C1 N1 N1 14(3) 29 9 ?
C1 N1 N1 76(3) 5 9 ?
N1 N1 C1 45.0 29 9 ?
N1 N1 C1 45.0 33 9 ?
N1 N1 C1 45.0 5 9 ?
N1 N1 C1 45.0 9 9 ?
N1 N1 N1 60.0 29 9 ?
N1 N1 N1 90.001(5) 33 9 ?
N1 N1 N1 60.0 9 5 ?
N1 N1 N1 60.0 33 5 ?
N1 N1 N1 60.001(2) 33 29 ?
N1 N1 N1 90.001(5) 29 5 ?
Pb1 I1 Pb1 180.0 1_554 . ?

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
C1 C1 N1 C1 -49.3(10) 29 . . 33 ?
C1 C1 N1 C1 49.3(10) 33 . . 29 ?
C1 C1 N1 C1 0.0 33 . . 25 ?
C1 C1 N1 C1 49.3(10) 5 . . 33 ?
C1 C1 N1 C1 0.0 25 . . 33 ?
C1 C1 N1 C1 0.0 25 . . 9 ?
C1 C1 N1 C1 -49.3(10) 33 . . 5 ?
C1 C1 N1 C1 -99(2) 29 . . 5 ?
C1 C1 N1 C1 99(2) 5 . . 29 ?
C1 C1 N1 C1 -49.3(10) 25 . . 5 ?
C1 C1 N1 C1 0.0 9 . . 33 ?
C1 C1 N1 C1 -49.3(10) 29 . . 9 ?
C1 C1 N1 C1 0.0 33 . . 9 ?
C1 C1 N1 C1 -49.3(10) 29 . . 25 ?
C1 C1 N1 C1 0.0 9 . . 25 ?
C1 C1 N1 C1 49.3(10) 5 . . 25 ?
C1 C1 N1 C1 49.3(10) 9 . . 29 ?
C1 C1 N1 C1 -49.3(10) 9 . . 5 ?
C1 C1 N1 C1 49.3(10) 25 . . 29 ?
C1 C1 N1 C1 49.3(10) 5 . . 9 ?
C1 C1 N1 N1 180.0 33 . . 29 ?
C1 C1 N1 N1 -130.7(10) 5 . . 29 ?
C1 C1 N1 N1 63(2) 33 . . 9 ?
C1 C1 N1 N1 63(2) 9 . . 9 ?
C1 C1 N1 N1 -63(2) 33 . . 33 ?
C1 C1 N1 N1 -14(3) 5 . . 33 ?
C1 C1 N1 N1 0.0 9 . . 5 ?
C1 C1 N1 N1 0.0 25 . . 5 ?
C1 C1 N1 N1 -112.2(13) 29 . . 33 ?
C1 C1 N1 N1 49.3(10) 5 . . 5 ?
C1 C1 N1 N1 112.2(13) 5 . . 9 ?
C1 C1 N1 N1 63(2) 25 . . 9 ?
C1 C1 N1 N1 -63(2) 25 . . 33 ?
C1 C1 N1 N1 180.0 9 . . 29 ?
C1 C1 N1 N1 180.0 25 . . 29 ?
C1 C1 N1 N1 14(3) 29 . . 9 ?
C1 C1 N1 N1 0.0 33 . . 5 ?
C1 C1 N1 N1 130.7(10) 29 . . 29 ?
C1 C1 N1 N1 -49.3(10) 29 . . 5 ?
C1 C1 N1 N1 -63(2) 9 . . 33 ?
N1 C1 N1 C1 -130.7(10) 29 . . 29 ?
N1 C1 N1 C1 -63(2) 9 . . 25 ?
N1 C1 N1 C1 180.0 29 . . 33 ?
N1 C1 N1 C1 0.0 5 . . 25 ?
N1 C1 N1 C1 14(3) 33 . . 5 ?
N1 C1 N1 C1 49.3(10) 25 . . 29 ?
N1 C1 N1 C1 49.3(10) 5 . . 29 ?
N1 C1 N1 C1 180.0 29 . . 25 ?
N1 C1 N1 C1 0.0 25 . . 33 ?
N1 C1 N1 C1 63(2) 33 . . 25 ?
N1 C1 N1 C1 -14(3) 9 . . 29 ?
N1 C1 N1 C1 -49.3(10) 25 . . 5 ?
N1 C1 N1 C1 63(2) 33 . . 33 ?
N1 C1 N1 C1 63(2) 33 . . 9 ?
N1 C1 N1 C1 130.7(10) 29 . . 5 ?
N1 C1 N1 C1 -63(2) 9 . . 9 ?
N1 C1 N1 C1 0.0 5 . . 33 ?
N1 C1 N1 C1 -112.2(13) 9 . . 5 ?
N1 C1 N1 C1 -49.3(10) 5 . . 5 ?
N1 C1 N1 C1 0.0 5 . . 9 ?
N1 C1 N1 C1 0.0 25 . . 9 ?
N1 C1 N1 C1 112.2(13) 33 . . 29 ?
N1 C1 N1 C1 -63(2) 9 . . 33 ?
N1 C1 N1 C1 0.0 25 . . 25 ?
N1 C1 N1 C1 180.0 29 . . 9 ?
N1 C1 N1 N1 117(2) 9 . . 29 ?
N1 C1 N1 N1 180.0 5 . . 29 ?
N1 C1 N1 N1 63(2) 33 . . 5 ?
N1 C1 N1 N1 -117(2) 33 . . 29 ?
N1 C1 N1 N1 -63(2) 9 . . 5 ?
N1 C1 N1 N1 117(2) 29 . . 33 ?
N1 C1 N1 N1 0.0 25 . . 5 ?
N1 C1 N1 N1 -63(2) 5 . . 33 ?
N1 C1 N1 N1 126(5) 33 . . 9 ?
N1 C1 N1 N1 63(2) 25 . . 9 ?
N1 C1 N1 N1 -126(5) 9 . . 33 ?
N1 C1 N1 N1 -117(2) 29 . . 9 ?
N1 C1 N1 N1 63(2) 5 . . 9 ?
N1 C1 N1 N1 180.0 29 . . 5 ?
N1 C1 N1 N1 180.0 25 . . 29 ?
N1 C1 N1 N1 -63(2) 25 . . 33 ?

_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 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.635
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.35124 432 214 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.64876 430 214 nmt -0.6695 0.6652 -0.3309 0.6633 0.3367 -0.6678 -0.3332
-0.6663 -0.6672

_twin_special_details            
;
Component 2 rotated by 179.8814° 
around [0.41 0.82 -0.41] (reciprocal) or [0.41 0.82 -0.41] (direct)
;
####################################################################### 
# 
# 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_shs_17_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2390785'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br0.086 I2.914 Pb, 2(C N0.5)'
_chemical_formula_sum            'C2 Br0.09 I2.91 N Pb'
_chemical_formula_weight         621.69
_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'
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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'

_cell_length_a                   6.33861(18)
_cell_length_b                   6.33861(18)
_cell_length_c                   6.33861(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     254.67(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    995
_cell_measurement_temperature    250.0(4)
_cell_measurement_theta_max      30.2220
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   0.267
_shelx_estimated_absorpt_T_min   0.149
_exptl_absorpt_coefficient_mu    25.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.679
_diffrn_reflns_theta_min         3.214
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00   8.00   0.50    2.00    --   -4.98 -47.00 -55.00   76
  2  ω    -72.00 -45.00   0.50    2.00    --   -4.98 -47.00 -55.00   54
  3  ω    -22.00  38.00   0.50    2.00    --    5.21 -99.00  90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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                104
_reflns_number_total             104
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0056(14)
_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   1.250
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         104
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.250
_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)+(0.0255P)²+0.1022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{I1, Br1}
2. Restrained distances
 C1_$1-C1_$2
 1.45 with sigma of 0.02
 C1_$4-N1_$3
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Br1)
Uiso(N1) = Uiso(C1)
4. Others
 Sof(Br1)=0.0625*(1-FVAR(2))
 Sof(I1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) 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 0.0252(3) Uani 1 48 d S T P . .
I1 I 0.000000 0.500000 0.000000 0.0712(5) Uani 0.971(14) 16 d S T P A 1
C1 C -0.500000 0.500000 -0.3857(16) 0.112(15) Uiso 0.3334 8 d S . P . .
N1 N -0.500000 0.500000 -0.307(4) 0.112(15) Uiso 0.1666 8 d S . P . .
Br1 Br 0.000000 0.500000 0.000000 0.0712(5) Uani 0.029(14) 16 d S T 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
Pb1 I1 3.16931(9) 5 ?
Pb1 I1 3.16931(9) . ?
Pb1 I1 3.16931(9) 1_545 ?
Pb1 I1 3.16931(9) 2 ?
Pb1 I1 3.16931(9) 5_554 ?
Pb1 I1 3.16931(9) 2_655 ?
Pb1 Br1 3.16931(9) . ?
C1 C1 1.025(14) 16_454 ?
C1 C1 1.025(14) 11_564 ?
C1 C1 1.025(14) 13 ?
C1 C1 1.45(2) 25_464 ?
C1 C1 1.025(14) 29_465 ?
C1 N1 1.42(2) 5_554 ?
C1 N1 1.42(2) 29_465 ?
C1 N1 1.42(2) 32_465 ?
C1 N1 1.42(2) 8_554 ?
C1 N1 1.95(2) 6_564 ?
N1 N1 1.73(3) 32_465 ?
N1 N1 1.73(3) 8_554 ?
N1 N1 1.73(3) 29_465 ?
N1 N1 1.73(3) 5_554 ?

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
I1 Pb1 I1 90.0 5 . ?
I1 Pb1 I1 180.0 5 5_554 ?
I1 Pb1 I1 90.0 . 2_655 ?
I1 Pb1 I1 90.0 . 2 ?
I1 Pb1 I1 180.0 . 1_545 ?
I1 Pb1 I1 90.0 5 2_655 ?
I1 Pb1 I1 90.0 1_545 2_655 ?
I1 Pb1 I1 180.0 2 2_655 ?
I1 Pb1 I1 90.0 1_545 5_554 ?
I1 Pb1 I1 90.0 1_545 2 ?
I1 Pb1 I1 90.0 2 5_554 ?
I1 Pb1 I1 90.0 2_655 5_554 ?
I1 Pb1 I1 90.0 5 2 ?
I1 Pb1 I1 90.0 5 1_545 ?
I1 Pb1 I1 90.0 . 5_554 ?
Br1 Pb1 I1 90.0 . 5_554 ?
Br1 Pb1 I1 180.0 . 1_545 ?
Br1 Pb1 I1 90.0 . 2_655 ?
Br1 Pb1 I1 90.0 . 2 ?
Pb1 I1 Pb1 180.0 1_565 . ?
C1 C1 C1 90.000(1) 29_465 13 ?
C1 C1 C1 45.0 16_454 25_464 ?
C1 C1 C1 60.0 13 11_564 ?
C1 C1 C1 45.000(1) 29_465 25_464 ?
C1 C1 C1 60.0 29_465 16_454 ?
C1 C1 C1 60.000(1) 13 16_454 ?
C1 C1 C1 90.0 16_454 11_564 ?
C1 C1 C1 60.000(1) 29_465 11_564 ?
C1 C1 C1 45.0 11_564 25_464 ?
C1 C1 C1 45.0 13 25_464 ?
C1 C1 N1 104.3(7) 29_465 5_554 ?
C1 C1 N1 45.0 11_564 6_564 ?
C1 C1 N1 14.3(7) 16_454 32_465 ?
C1 C1 N1 14.3(7) 29_465 29_465 ?
C1 C1 N1 68.9(4) 16_454 5_554 ?
C1 C1 N1 104.3(7) 16_454 8_554 ?
C1 C1 N1 68.9(4) 11_564 5_554 ?
C1 C1 N1 45.0 16_454 6_564 ?
C1 C1 N1 68.9(4) 29_465 8_554 ?
C1 C1 N1 68.9(4) 13 8_554 ?
C1 C1 N1 68.9(4) 29_465 32_465 ?
C1 C1 N1 68.9(4) 13 32_465 ?
C1 C1 N1 45.000(1) 29_465 6_564 ?
C1 C1 N1 14.3(7) 11_564 8_554 ?
C1 C1 N1 14.3(7) 13 5_554 ?
C1 C1 N1 45.0 13 6_564 ?
C1 C1 N1 0.000(1) 25_464 6_564 ?
C1 C1 N1 104.3(7) 13 29_465 ?
C1 C1 N1 68.9(4) 16_454 29_465 ?
C1 C1 N1 104.3(7) 11_564 32_465 ?
C1 C1 N1 68.9(4) 11_564 29_465 ?
N1 C1 C1 59.3(7) 5_554 25_464 ?
N1 C1 C1 59.3(7) 8_554 25_464 ?
N1 C1 C1 59.3(7) 29_465 25_464 ?
N1 C1 C1 59.3(7) 32_465 25_464 ?
N1 C1 N1 118.7(14) 32_465 8_554 ?
N1 C1 N1 74.9(6) 8_554 29_465 ?
N1 C1 N1 59.3(7) 5_554 6_564 ?
N1 C1 N1 59.3(7) 29_465 6_564 ?
N1 C1 N1 59.3(7) 8_554 6_564 ?
N1 C1 N1 74.9(6) 32_465 5_554 ?
N1 C1 N1 74.9(6) 5_554 8_554 ?
N1 C1 N1 59.3(7) 32_465 6_564 ?
N1 C1 N1 74.9(6) 32_465 29_465 ?
N1 C1 N1 118.7(14) 5_554 29_465 ?
C1 N1 C1 42.3(9) 29_465 16_454 ?
C1 N1 C1 30.7(7) 13 25_464 ?
C1 N1 C1 30.7(7) 11_564 25_464 ?
C1 N1 C1 42.3(9) 29_465 11_564 ?
C1 N1 C1 30.7(7) 29_465 25_464 ?
C1 N1 C1 42.3(9) 13 16_454 ?
C1 N1 C1 30.7(7) 16_454 25_464 ?
C1 N1 C1 61.3(14) 29_465 13 ?
C1 N1 C1 61.3(14) 16_454 11_564 ?
C1 N1 C1 42.3(9) 13 11_564 ?
C1 N1 N1 75.7(7) 29_465 5_554 ?
C1 N1 N1 14.3(7) 13 5_554 ?
C1 N1 N1 75.7(7) 11_564 32_465 ?
C1 N1 N1 52.5(3) 11_564 5_554 ?
C1 N1 N1 52.5(3) 16_454 29_465 ?
C1 N1 N1 75.7(7) 16_454 8_554 ?
C1 N1 N1 52.5(3) 29_465 8_554 ?
C1 N1 N1 14.3(7) 16_454 32_465 ?
C1 N1 N1 14.3(7) 11_564 8_554 ?
C1 N1 N1 52.5(3) 29_465 32_465 ?
C1 N1 N1 75.7(7) 13 29_465 ?
C1 N1 N1 14.3(7) 29_465 29_465 ?
C1 N1 N1 52.5(3) 11_564 29_465 ?
C1 N1 N1 52.5(3) 13 8_554 ?
C1 N1 N1 52.5(3) 13 32_465 ?
C1 N1 N1 52.5(3) 16_454 5_554 ?
N1 N1 C1 45.0 5_554 25_464 ?
N1 N1 C1 45.000(1) 29_465 25_464 ?
N1 N1 C1 45.000(1) 32_465 25_464 ?
N1 N1 C1 45.0 8_554 25_464 ?
N1 N1 N1 60.000(1) 5_554 8_554 ?
N1 N1 N1 60.000(1) 32_465 29_465 ?
N1 N1 N1 60.000(2) 32_465 5_554 ?
N1 N1 N1 60.0 8_554 29_465 ?
N1 N1 N1 90.0 5_554 29_465 ?
N1 N1 N1 90.0 32_465 8_554 ?
Pb1 Br1 Pb1 180.0 1_565 . ?

_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_shs_47_ilgu_autored
_database_code_depnum_ccdc_archive 'CCDC 2390784'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2.804 I0.196 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br2.80 I0.20 N Pb'
_chemical_formula_weight         494.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         Br2.8C2I0.25NPb
_chemical_oxdiff_usercomment     'HD_30_230 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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                   5.9968(3)
_cell_length_b                   5.9968(3)
_cell_length_c                   5.9968(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     215.65(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.1440
_cell_measurement_theta_min      7.3160
_shelx_estimated_absorpt_T_max   0.106
_shelx_estimated_absorpt_T_min   0.045
_exptl_absorpt_coefficient_mu    58.117
_exptl_absorpt_correction_T_max  0.13065
_exptl_absorpt_correction_T_min  0.04172
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             210
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 0 0.0622
4 0 1 0.0430
0 4 1 0.0271
2 3 2 0.0217
3 1 2 0.0309
3 0 -3 0.0362
2 0 3 0.0330
0 0 4 0.0304
3 -2 -1 0.0583
-2 -2 -2 0.0471
-3 0 -2 0.0608
-3 -2 2 0.0404
0 -2 3 0.0383
-2 -2 3 0.0351
-2 1 3 0.0271
0 3 -2 0.0348
3 2 0 0.0265
2 3 -1 0.0265
0 1 -4 0.0392
2 1 -3 0.0354
-1 -1 -4 0.0406

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7699 2.7345 0.0261 0.3347 0.7086 0.6211
3.6321 -0.1705 1.3711 -0.0383 -0.0878 -0.9954
-0.2897 3.6275 1.3778 0.4270 0.8973 -0.1120
2.1589 2.5945 1.9244 0.2934 0.6119 -0.7345
3.2748 1.1225 1.7615 0.1151 0.2352 -0.9651
2.5461 0.2558 -2.9428 -0.9403 0.1236 -0.3171
1.7344 0.0130 3.4800 0.6501 -0.0823 -0.7554
0.0270 -0.1126 3.8933 0.9135 -0.1178 -0.3893
3.2471 -1.7794 -1.2055 -0.6407 -0.4391 -0.6298
-2.3869 -2.3966 -1.9108 -0.2637 -0.5608 0.7848
-3.4808 0.0042 -1.7261 -0.0637 0.0529 0.9966
-3.1232 -1.7770 1.5066 0.6277 -0.4778 0.6146
0.0668 -1.9482 3.3756 0.7504 -0.5756 -0.3250
-1.7790 -2.1160 2.7519 0.7820 -0.5977 0.1768
-1.6695 1.3801 3.2388 0.9567 0.2849 0.0596
0.0764 3.4151 -1.8766 -0.3812 0.9160 0.1249
3.1232 2.3165 0.0983 -0.2381 0.5791 -0.7797
1.6628 3.3387 -1.1256 -0.3621 0.8737 -0.3249
-0.0287 0.8635 -3.7996 -0.8761 0.3077 0.3712
1.6199 1.0176 -3.3993 -0.9412 0.3322 -0.0616
-0.5935 -0.9599 -3.7232 -0.8392 -0.1584 0.5202

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.854
_diffrn_reflns_theta_min         7.386
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -26.00   0.50    0.05    -- -103.75  45.00-150.00   50
  2  ω   -175.00-138.00   0.50    0.05    -- -103.75 -51.00 -17.00   74
  3  ω   -108.00 -82.00   0.50    0.05    --  -36.84-142.00-122.00   52
  4  ω     37.00  69.00   0.50    0.05    --  109.47 -61.00 -60.00   64
  5  ω     64.00 110.00   0.50    0.05    --   36.84 178.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0986676000
_diffrn_orient_matrix_UB_12      0.0202172000
_diffrn_orient_matrix_UB_13      0.2359165000
_diffrn_orient_matrix_UB_21      -0.0035519000
_diffrn_orient_matrix_UB_22      0.2557553000
_diffrn_orient_matrix_UB_23      -0.0228416000
_diffrn_orient_matrix_UB_31      -0.2373750000
_diffrn_orient_matrix_UB_32      -0.0123568000
_diffrn_orient_matrix_UB_33      -0.0987042000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                65
_reflns_number_total             65
_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         1.172
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         65
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.155
_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)+(0.0778P)²+0.6639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Br1, I1}
2. Restrained distances
 C1-C1_$1
 1.45 with sigma of 0.02
 N1_$2-C1_$3
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uiso(C1) = Uiso(N1)
4. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) N1(0.020825)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0289(9) Uani 1 48 d S T P . .
Br1 Br 0.000000 0.500000 0.500000 0.070(2) Uani 0.93(3) 16 d S T P A 1
C1 C -0.1207(18) 0.000000 0.000000 0.053(17) Uiso 0.3334 8 d DS . P . .
I1 I 0.000000 0.500000 0.500000 0.070(2) Uani 0.07(3) 16 d S T P A 2
N1 N -0.148(3) 0.000000 0.148(3) 0.053(17) Uiso 0.0833 4 d S . P . .


_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 2.99840(15) 9_556 ?
Pb1 Br1 2.99840(15) . ?
Pb1 Br1 2.99840(15) 1_655 ?
Pb1 Br1 2.99840(15) 5_565 ?
Pb1 Br1 2.99840(15) 5 ?
Pb1 Br1 2.99840(15) 9 ?
Pb1 I1 2.99840(15) . ?
C1 C1 1.023(15) 5 ?
C1 C1 1.023(15) 9 ?
C1 C1 1.023(15) 11 ?
C1 C1 1.023(15) 29 ?
C1 N1 0.90(2) 26 ?
C1 N1 1.45(2) 33 ?
C1 N1 0.90(2) 29 ?
C1 N1 0.90(2) 8 ?
C1 N1 0.90(2) . ?
C1 N1 1.45(2) 34 ?
C1 N1 1.45(2) 10 ?
C1 N1 1.45(2) 9 ?
N1 N1 1.25(3) 10 ?
N1 N1 1.25(3) 33 ?
N1 N1 1.25(3) 29 ?
N1 N1 1.25(3) 8 ?
N1 N1 1.77(4) 2 ?
N1 N1 1.77(4) 26 ?

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_556 . ?
Br1 Pb1 Br1 90.0 1_655 9 ?
Br1 Pb1 Br1 90.0 9_556 1_655 ?
Br1 Pb1 Br1 90.0 . 9 ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 90.0 9_556 5 ?
Br1 Pb1 Br1 180.0 9_556 9 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 90.0 1_655 5 ?
Br1 Pb1 Br1 180.0 . 1_655 ?
Br1 Pb1 Br1 90.0 9_556 5_565 ?
Br1 Pb1 Br1 90.0 . 5_565 ?
Br1 Pb1 Br1 90.0 5_565 9 ?
Br1 Pb1 Br1 90.0 1_655 5_565 ?
Br1 Pb1 Br1 180.0 5 5_565 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 90.0 . 5_565 ?
I1 Pb1 Br1 90.0 . 5 ?
I1 Pb1 Br1 180.0 . 1_655 ?
Pb1 Br1 Pb1 180.0 1_455 . ?
C1 C1 C1 60.0 5 9 ?
C1 C1 C1 60.0 11 29 ?
C1 C1 C1 90.000(1) 11 9 ?
C1 C1 C1 60.000(1) 29 9 ?
C1 C1 C1 90.0 29 5 ?
C1 C1 C1 60.0 11 5 ?
C1 C1 N1 38.1(4) 9 9 ?
C1 C1 N1 38.1(4) 11 33 ?
C1 C1 N1 94.5(6) 29 34 ?
C1 C1 N1 38.1(4) 29 10 ?
C1 C1 N1 94.5(6) 11 9 ?
C1 C1 N1 94.5(6) 5 10 ?
C1 C1 N1 94.5(6) 9 10 ?
C1 C1 N1 38.1(4) 11 10 ?
C1 C1 N1 94.5(6) 29 33 ?
C1 C1 N1 94.5(6) 11 34 ?
C1 C1 N1 94.5(6) 9 33 ?
C1 C1 N1 38.1(4) 5 34 ?
C1 C1 N1 38.1(4) 29 9 ?
C1 C1 N1 94.5(6) 5 9 ?
C1 C1 N1 38.1(4) 9 34 ?
C1 C1 N1 38.1(4) 5 33 ?
N1 C1 C1 145.3(13) 8 29 ?
N1 C1 C1 55.3(13) . 11 ?
N1 C1 C1 97.3(9) . 5 ?
N1 C1 C1 145.3(13) . 9 ?
N1 C1 C1 97.3(9) . 29 ?
N1 C1 C1 145.3(13) 29 5 ?
N1 C1 C1 55.3(13) 8 5 ?
N1 C1 C1 97.3(9) 29 9 ?
N1 C1 C1 97.3(9) 8 9 ?
N1 C1 C1 145.3(13) 26 11 ?
N1 C1 C1 97.3(9) 8 11 ?
N1 C1 C1 55.3(13) 26 9 ?
N1 C1 C1 97.3(9) 26 29 ?
N1 C1 C1 55.3(13) 29 29 ?
N1 C1 C1 97.3(9) 29 11 ?
N1 C1 C1 97.3(9) 26 5 ?
N1 C1 N1 59.2(5) 8 34 ?
N1 C1 N1 59.2(5) 8 33 ?
N1 C1 N1 133.8(9) . 9 ?
N1 C1 N1 133.8(8) 8 9 ?
N1 C1 N1 133.8(8) 26 10 ?
N1 C1 N1 59.2(5) 29 9 ?
N1 C1 N1 133.8(9) . 34 ?
N1 C1 N1 133.8(8) 29 33 ?
N1 C1 N1 59.2(5) . 33 ?
N1 C1 N1 59.2(5) 29 10 ?
N1 C1 N1 75.5(6) 10 9 ?
N1 C1 N1 133.8(9) 29 34 ?
N1 C1 N1 59.2(5) 26 34 ?
N1 C1 N1 88.2(4) 26 8 ?
N1 C1 N1 75.5(6) 34 33 ?
N1 C1 N1 59.2(5) 26 9 ?
N1 C1 N1 159(3) 29 8 ?
N1 C1 N1 119.9(14) 33 9 ?
N1 C1 N1 59.2(5) . 10 ?
N1 C1 N1 88.2(4) 8 . ?
N1 C1 N1 119.9(14) 10 34 ?
N1 C1 N1 88.2(4) 26 29 ?
N1 C1 N1 159(3) 26 . ?
N1 C1 N1 133.8(8) 8 10 ?
N1 C1 N1 75.5(6) 10 33 ?
N1 C1 N1 88.2(4) 29 . ?
N1 C1 N1 133.8(9) 26 33 ?
N1 C1 N1 75.5(6) 34 9 ?
Pb1 I1 Pb1 180.0 1_455 . ?
C1 N1 C1 50.9(16) 11 9 ?
C1 N1 C1 18.5(10) 11 2 ?
C1 N1 C1 33.8(7) 5 2 ?
C1 N1 C1 18.5(10) . 9 ?
C1 N1 C1 33.8(7) 5 9 ?
C1 N1 C1 50.9(16) . 2 ?
C1 N1 C1 44.6(13) . 5 ?
C1 N1 C1 60.1(14) 29 5 ?
C1 N1 C1 44.6(13) . 29 ?
C1 N1 C1 33.8(7) 29 9 ?
C1 N1 C1 32.4(6) 2 9 ?
C1 N1 C1 44.6(13) 11 5 ?
C1 N1 C1 69(3) 11 . ?
C1 N1 C1 33.8(7) 29 2 ?
C1 N1 C1 44.6(13) 11 29 ?
C1 N1 N1 45.9(2) 11 10 ?
C1 N1 N1 79.7(13) 11 26 ?
C1 N1 N1 79.7(13) . 2 ?
C1 N1 N1 82.7(9) 11 8 ?
C1 N1 N1 52.3(3) 5 2 ?
C1 N1 N1 82.7(9) . 33 ?
C1 N1 N1 52.3(3) 29 2 ?
C1 N1 N1 82.7(9) 11 29 ?
C1 N1 N1 10.3(13) 11 2 ?
C1 N1 N1 45.9(2) . 29 ?
C1 N1 N1 82.7(9) . 10 ?
C1 N1 N1 45.9(2) . 8 ?
C1 N1 N1 10.3(13) . 26 ?
C1 N1 N1 52.3(3) 5 26 ?
C1 N1 N1 52.3(3) 29 26 ?
C1 N1 N1 45.9(2) 11 33 ?
N1 N1 C1 85.5(6) 8 29 ?
N1 N1 C1 28.8(3) 26 9 ?
N1 N1 C1 38.1(4) 33 5 ?
N1 N1 C1 70.1(2) 29 2 ?
N1 N1 C1 51.72(13) 8 9 ?
N1 N1 C1 85.5(6) 10 5 ?
N1 N1 C1 70.1(2) 33 9 ?
N1 N1 C1 38.1(4) 8 5 ?
N1 N1 C1 61.2(3) 2 9 ?
N1 N1 C1 85.5(6) 29 5 ?
N1 N1 C1 51.72(13) 33 2 ?
N1 N1 C1 28.8(3) 2 2 ?
N1 N1 C1 70.1(2) 8 2 ?
N1 N1 C1 38.1(4) 29 29 ?
N1 N1 C1 85.5(6) 33 29 ?
N1 N1 C1 51.72(13) 10 2 ?
N1 N1 C1 70.1(2) 10 9 ?
N1 N1 C1 61.2(3) 26 2 ?
N1 N1 C1 51.71(13) 29 9 ?
N1 N1 C1 38.1(4) 10 29 ?
N1 N1 N1 59.999(1) 10 29 ?
N1 N1 N1 90.0 10 26 ?
N1 N1 N1 90.0 29 2 ?
N1 N1 N1 90.0 8 2 ?
N1 N1 N1 45.0 10 2 ?
N1 N1 N1 90.0 10 33 ?
N1 N1 N1 44.999(2) 29 26 ?
N1 N1 N1 90.0 2 26 ?
N1 N1 N1 60.000(1) 33 8 ?
N1 N1 N1 119.999(3) 10 8 ?
N1 N1 N1 90.0 29 8 ?
N1 N1 N1 89.999(2) 33 26 ?
N1 N1 N1 44.999(1) 33 2 ?
N1 N1 N1 120.0 33 29 ?
N1 N1 N1 45.000(1) 8 26 ?

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
C1 C1 N1 C1 -45.47(11) 29 . . 11 ?
C1 C1 N1 C1 -45.47(11) 29 . . 2 ?
C1 C1 N1 C1 -90.9(2) 29 . . 5 ?
C1 C1 N1 C1 0.000(0) 11 . . 2 ?
C1 C1 N1 C1 45.47(11) 5 . . 2 ?
C1 C1 N1 C1 0.0 11 . . 9 ?
C1 C1 N1 C1 -45.47(11) 9 . . 5 ?
C1 C1 N1 C1 90.9(2) 5 . . 29 ?
C1 C1 N1 C1 45.47(11) 9 . . 29 ?
C1 C1 N1 C1 0.000(1) 9 . . 11 ?
C1 C1 N1 C1 0.000(0) 9 . . 2 ?
C1 C1 N1 C1 -45.47(11) 11 . . 5 ?
C1 C1 N1 C1 -45.47(12) 29 . . 9 ?
C1 C1 N1 C1 45.47(11) 5 . . 11 ?
C1 C1 N1 C1 45.47(11) 5 . . 9 ?
C1 C1 N1 C1 45.47(12) 11 . . 29 ?
C1 C1 N1 N1 0.000(0) 9 . . 2 ?
C1 C1 N1 N1 45.47(11) 11 . . 10 ?
C1 C1 N1 N1 -45.47(11) 29 . . 2 ?
C1 C1 N1 N1 -0.001(1) 29 . . 10 ?
C1 C1 N1 N1 -145.6(13) 29 . . 8 ?
C1 C1 N1 N1 54.7(11) 29 . . 29 ?
C1 C1 N1 N1 180.000(3) 11 . . 26 ?
C1 C1 N1 N1 -45.47(11) 11 . . 33 ?
C1 C1 N1 N1 100.2(12) 11 . . 29 ?
C1 C1 N1 N1 -90.9(2) 29 . . 33 ?
C1 C1 N1 N1 -100.2(12) 9 . . 8 ?
C1 C1 N1 N1 90.9(2) 5 . . 10 ?
C1 C1 N1 N1 145.6(13) 5 . . 29 ?
C1 C1 N1 N1 0.001(1) 5 . . 33 ?
C1 C1 N1 N1 180.000(3) 9 . . 26 ?
C1 C1 N1 N1 -54.7(11) 5 . . 8 ?
C1 C1 N1 N1 100.2(12) 9 . . 29 ?
C1 C1 N1 N1 45.47(11) 9 . . 10 ?
C1 C1 N1 N1 -45.47(11) 9 . . 33 ?
C1 C1 N1 N1 -134.53(11) 5 . . 26 ?
C1 C1 N1 N1 -100.2(12) 11 . . 8 ?
C1 C1 N1 N1 0.000(0) 11 . . 2 ?
C1 C1 N1 N1 45.47(11) 5 . . 2 ?
C1 C1 N1 N1 134.53(12) 29 . . 26 ?
N1 C1 N1 C1 -12.5(18) 9 . . 29 ?
N1 C1 N1 C1 0.0 33 . . 5 ?
N1 C1 N1 C1 45.47(11) 33 . . 11 ?
N1 C1 N1 C1 180.000(1) 26 . . 11 ?
N1 C1 N1 C1 58.0(19) 34 . . 11 ?
N1 C1 N1 C1 -54.7(11) 29 . . 29 ?
N1 C1 N1 C1 45.47(11) 33 . . 9 ?
N1 C1 N1 C1 12.5(18) 34 . . 5 ?
N1 C1 N1 C1 -103(2) 9 . . 5 ?
N1 C1 N1 C1 -58.0(19) 9 . . 9 ?
N1 C1 N1 C1 100.2(12) 8 . . 2 ?
N1 C1 N1 C1 -45.47(11) 10 . . 2 ?
N1 C1 N1 C1 145.6(13) 8 . . 29 ?
N1 C1 N1 C1 -58.0(19) 9 . . 11 ?
N1 C1 N1 C1 0.001(1) 10 . . 29 ?
N1 C1 N1 C1 -45.47(11) 10 . . 9 ?
N1 C1 N1 C1 103(2) 34 . . 29 ?
N1 C1 N1 C1 100.2(12) 8 . . 11 ?
N1 C1 N1 C1 58.0(19) 34 . . 2 ?
N1 C1 N1 C1 180.000(1) 26 . . 2 ?
N1 C1 N1 C1 -58.0(19) 9 . . 2 ?
N1 C1 N1 C1 58.0(19) 34 . . 9 ?
N1 C1 N1 C1 -100.2(12) 29 . . 9 ?
N1 C1 N1 C1 -134.53(12) 26 . . 29 ?
N1 C1 N1 C1 90.9(2) 33 . . 29 ?
N1 C1 N1 C1 45.47(11) 33 . . 2 ?
N1 C1 N1 C1 -145.6(13) 29 . . 5 ?
N1 C1 N1 C1 180.000(0) 26 . . 9 ?
N1 C1 N1 C1 -90.9(2) 10 . . 5 ?
N1 C1 N1 C1 -100.2(12) 29 . . 11 ?
N1 C1 N1 C1 54.7(11) 8 . . 5 ?
N1 C1 N1 C1 -100.2(12) 29 . . 2 ?
N1 C1 N1 C1 134.53(11) 26 . . 5 ?
N1 C1 N1 C1 -45.47(11) 10 . . 11 ?
N1 C1 N1 C1 100.2(12) 8 . . 9 ?
N1 C1 N1 N1 -12.5(18) 9 . . 10 ?
N1 C1 N1 N1 -90.9(2) 10 . . 33 ?
N1 C1 N1 N1 180.000(1) 26 . . 2 ?
N1 C1 N1 N1 -103(2) 9 . . 33 ?
N1 C1 N1 N1 -42.2(7) 34 . . 8 ?
N1 C1 N1 N1 -160(2) 8 . . 29 ?
N1 C1 N1 N1 90.9(2) 33 . . 10 ?
N1 C1 N1 N1 79.8(12) 29 . . 26 ?
N1 C1 N1 N1 54.7(11) 10 . . 29 ?
N1 C1 N1 N1 -145.6(13) 10 . . 8 ?
N1 C1 N1 N1 -45.47(11) 10 . . 2 ?
N1 C1 N1 N1 134.53(11) 10 . . 26 ?
N1 C1 N1 N1 -100.2(12) 29 . . 2 ?
N1 C1 N1 N1 103(2) 34 . . 10 ?
N1 C1 N1 N1 58.0(19) 34 . . 2 ?
N1 C1 N1 N1 45.47(11) 33 . . 2 ?
N1 C1 N1 N1 -79.8(12) 26 . . 29 ?
N1 C1 N1 N1 79.8(12) 26 . . 8 ?
N1 C1 N1 N1 145.6(13) 8 . . 10 ?
N1 C1 N1 N1 160(2) 29 . . 8 ?
N1 C1 N1 N1 -145.6(13) 29 . . 33 ?
N1 C1 N1 N1 -58.0(19) 9 . . 2 ?
N1 C1 N1 N1 -54.7(11) 33 . . 8 ?
N1 C1 N1 N1 -158(3) 9 . . 8 ?
N1 C1 N1 N1 -122.0(19) 34 . . 26 ?
N1 C1 N1 N1 158(3) 34 . . 29 ?
N1 C1 N1 N1 100.2(12) 8 . . 2 ?
N1 C1 N1 N1 -134.53(11) 33 . . 26 ?
N1 C1 N1 N1 122.0(19) 9 . . 26 ?
N1 C1 N1 N1 145.6(13) 33 . . 29 ?
N1 C1 N1 N1 134.53(12) 26 . . 33 ?
N1 C1 N1 N1 54.7(11) 8 . . 33 ?
N1 C1 N1 N1 -79.8(12) 8 . . 26 ?
N1 C1 N1 N1 42.2(7) 9 . . 29 ?
N1 C1 N1 N1 12.5(18) 34 . . 33 ?
N1 C1 N1 N1 -134.53(11) 26 . . 10 ?
N1 C1 N1 N1 -54.7(11) 29 . . 10 ?

_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 2.243
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_shs_18_ilgu_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2390780'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br0.042 I2.958 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br0.04 I2.96 N Pb'
_chemical_formula_weight         624.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6PbBr2I1
_chemical_oxdiff_usercomment     HD29
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'
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                   6.35060(10)
_cell_length_b                   6.35060(10)
_cell_length_c                   6.35060(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     256.120(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    250.0(3)
_cell_measurement_theta_max      30.6180
_cell_measurement_theta_min      3.2060
_shelx_estimated_absorpt_T_max   0.185
_shelx_estimated_absorpt_T_min   0.018
_exptl_absorpt_coefficient_mu    25.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             259
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.855
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  19.00   0.50    5.00    --   -4.98 -99.00 150.00   84
  2  ω    -80.00   2.00   0.50    5.00    --   -4.98 -29.00-120.00  164
  3  ω     -9.00  17.00   0.50    5.00    --   -4.98 -99.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0704448000
_diffrn_orient_matrix_UB_12      0.0757429000
_diffrn_orient_matrix_UB_13      -0.0421515000
_diffrn_orient_matrix_UB_21      -0.0865969000
_diffrn_orient_matrix_UB_22      0.0586472000
_diffrn_orient_matrix_UB_23      -0.0392735000
_diffrn_orient_matrix_UB_31      -0.0045345000
_diffrn_orient_matrix_UB_32      0.0574121000
_diffrn_orient_matrix_UB_33      0.0956583000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                286
_reflns_number_total             287
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -2.238
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         287
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.130
_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)+(0.0567P)²+0.7263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.79059
 0.20941
2. Shared sites
{Br1, I1}
3. Restrained distances
 C1_$1-C1_$2
 1.45 with sigma of 0.02
 C1-N1_$3
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uiso(C1) = Uiso(N1)
5. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) N1(0.020825)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0219(4) Uani 1 48 d S T P . .
Br1 Br 0.000000 0.500000 0.500000 0.0671(10) Uani 0.01(3) 16 d S T P A 1
I1 I 0.000000 0.500000 0.500000 0.0671(10) Uani 0.99(3) 16 d S T P A 2
C1 C 0.000000 -0.114(3) 0.000000 0.10(3) Uiso 0.3334 8 d DS . P . .
N1 N 0.000000 -0.194(6) 0.000000 0.10(3) Uiso 0.1666 8 d S . P . .


_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 3.17530(5) 9_556 ?
Pb1 Br1 3.17530(5) . ?
Pb1 Br1 3.17530(5) 1_655 ?
Pb1 Br1 3.17530(5) 5 ?
Pb1 Br1 3.17530(5) 9 ?
Pb1 Br1 3.17530(5) 5_565 ?
Pb1 I1 3.17530(5) . ?
C1 C1 1.02(2) 18 ?
C1 C1 1.45(3) 25 ?
C1 C1 1.02(2) 33 ?
C1 C1 1.02(2) 8 ?
C1 C1 1.02(2) 9 ?
C1 N1 1.43(3) 6 ?
C1 N1 1.43(3) 9 ?
C1 N1 1.96(4) 25 ?
C1 N1 0.51(5) . ?
C1 N1 1.43(3) 33 ?
C1 N1 1.43(3) 5 ?
N1 N1 1.74(6) 6 ?
N1 N1 1.74(6) 33 ?
N1 N1 1.74(6) 5 ?
N1 N1 1.74(6) 9 ?

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_556 . ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 180.0 5 5_565 ?
Br1 Pb1 Br1 180.0 . 1_655 ?
Br1 Pb1 Br1 90.0 . 5_565 ?
Br1 Pb1 Br1 90.0 1_655 5_565 ?
Br1 Pb1 Br1 90.0 1_655 9 ?
Br1 Pb1 Br1 90.0 1_655 5 ?
Br1 Pb1 Br1 90.0 5_565 9 ?
Br1 Pb1 Br1 90.0 9_556 5_565 ?
Br1 Pb1 Br1 90.0 9_556 5 ?
Br1 Pb1 Br1 90.0 9_556 1_655 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 180.0 9_556 9 ?
Br1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 180.0 . 1_655 ?
I1 Pb1 Br1 90.0 . 5_565 ?
I1 Pb1 Br1 90.0 . 5 ?
Pb1 Br1 Pb1 180.0 1_455 . ?
Pb1 I1 Pb1 180.0 1_455 . ?
C1 C1 C1 45.0 18 25 ?
C1 C1 C1 60.000(1) 18 9 ?
C1 C1 C1 60.000(1) 8 9 ?
C1 C1 C1 45.0 9 25 ?
C1 C1 C1 90.002(1) 33 9 ?
C1 C1 C1 60.000(1) 18 33 ?
C1 C1 C1 90.000(1) 8 18 ?
C1 C1 C1 45.0 8 25 ?
C1 C1 C1 60.000(1) 8 33 ?
C1 C1 C1 45.001(1) 33 25 ?
C1 C1 N1 14.6(11) 8 6 ?
C1 C1 N1 69.1(7) 18 33 ?
C1 C1 N1 45.0 8 25 ?
C1 C1 N1 14.6(11) 9 9 ?
C1 C1 N1 69.1(7) 33 5 ?
C1 C1 N1 104.6(11) 18 6 ?
C1 C1 N1 69.1(7) 18 9 ?
C1 C1 N1 104.6(11) 33 9 ?
C1 C1 N1 104.6(11) 8 5 ?
C1 C1 N1 14.6(11) 33 33 ?
C1 C1 N1 104.6(11) 9 33 ?
C1 C1 N1 69.1(7) 9 6 ?
C1 C1 N1 69.1(7) 8 9 ?
C1 C1 N1 45.001(1) 33 25 ?
C1 C1 N1 0.0 25 25 ?
C1 C1 N1 69.1(7) 8 33 ?
C1 C1 N1 69.1(7) 9 5 ?
C1 C1 N1 69.1(7) 33 6 ?
C1 C1 N1 45.0 18 25 ?
C1 C1 N1 14.6(11) 18 5 ?
C1 C1 N1 45.001(1) 9 25 ?
N1 C1 C1 180.0 . 25 ?
N1 C1 C1 59.6(11) 6 25 ?
N1 C1 C1 59.6(11) 5 25 ?
N1 C1 C1 134.999(2) . 9 ?
N1 C1 C1 59.6(11) 33 25 ?
N1 C1 C1 134.999(3) . 33 ?
N1 C1 C1 135.0 . 8 ?
N1 C1 C1 135.0 . 18 ?
N1 C1 C1 59.6(11) 9 25 ?
N1 C1 N1 75.2(10) 9 5 ?
N1 C1 N1 119(2) 6 5 ?
N1 C1 N1 59.6(11) 33 25 ?
N1 C1 N1 120.4(11) . 33 ?
N1 C1 N1 120.4(11) . 5 ?
N1 C1 N1 120.4(11) . 6 ?
N1 C1 N1 59.6(11) 5 25 ?
N1 C1 N1 75.2(10) 6 9 ?
N1 C1 N1 75.2(10) 33 5 ?
N1 C1 N1 119(2) 33 9 ?
N1 C1 N1 120.4(11) . 9 ?
N1 C1 N1 75.2(10) 6 33 ?
N1 C1 N1 180.0 . 25 ?
N1 C1 N1 59.6(11) 9 25 ?
N1 C1 N1 59.6(11) 6 25 ?
C1 N1 C1 30.4(11) . 18 ?
C1 N1 C1 30.4(11) 18 25 ?
C1 N1 C1 30.4(11) 33 25 ?
C1 N1 C1 30.4(11) . 33 ?
C1 N1 C1 41.9(15) 18 9 ?
C1 N1 C1 61(2) 33 9 ?
C1 N1 C1 30.4(11) 8 25 ?
C1 N1 C1 30.4(11) . 9 ?
C1 N1 C1 30.4(11) . 8 ?
C1 N1 C1 41.9(15) 8 9 ?
C1 N1 C1 41.9(15) 8 33 ?
C1 N1 C1 61(2) 8 18 ?
C1 N1 C1 30.4(11) 9 25 ?
C1 N1 C1 0.0 . 25 ?
C1 N1 C1 41.9(15) 18 33 ?
C1 N1 N1 52.4(5) 8 33 ?
C1 N1 N1 45.000(3) . 9 ?
C1 N1 N1 52.4(5) 33 6 ?
C1 N1 N1 45.000(2) . 5 ?
C1 N1 N1 14.6(11) 8 6 ?
C1 N1 N1 52.4(5) 18 33 ?
C1 N1 N1 45.0 . 6 ?
C1 N1 N1 52.4(5) 9 6 ?
C1 N1 N1 14.6(11) 18 5 ?
C1 N1 N1 52.4(5) 18 9 ?
C1 N1 N1 75.4(11) 33 9 ?
C1 N1 N1 75.4(11) 9 33 ?
C1 N1 N1 14.6(11) 9 9 ?
C1 N1 N1 45.000(2) . 33 ?
C1 N1 N1 14.6(11) 33 33 ?
C1 N1 N1 75.4(11) 18 6 ?
C1 N1 N1 52.4(5) 33 5 ?
C1 N1 N1 75.4(11) 8 5 ?
C1 N1 N1 52.4(5) 9 5 ?
C1 N1 N1 52.4(5) 8 9 ?
N1 N1 C1 45.000(2) 5 25 ?
N1 N1 C1 45.0 6 25 ?
N1 N1 C1 45.000(2) 9 25 ?
N1 N1 C1 45.000(2) 33 25 ?
N1 N1 N1 60.0 33 5 ?
N1 N1 N1 90.000(3) 6 5 ?
N1 N1 N1 90.001(2) 33 9 ?
N1 N1 N1 60.0 9 5 ?
N1 N1 N1 60.0 6 33 ?
N1 N1 N1 60.000(2) 6 9 ?

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
C1 C1 N1 C1 180.000(5) 18 . . 8 ?
C1 C1 N1 C1 0(100) 18 . . 25 ?
C1 C1 N1 C1 180.0 9 . . 33 ?
C1 C1 N1 C1 -90.000(3) 9 . . 8 ?
C1 C1 N1 C1 0(100) 8 . . 25 ?
C1 C1 N1 C1 90.000(3) 33 . . 8 ?
C1 C1 N1 C1 -90.000(2) 18 . . 9 ?
C1 C1 N1 C1 90.000(3) 9 . . 18 ?
C1 C1 N1 C1 0(100) 9 . . 25 ?
C1 C1 N1 C1 -90.000(4) 8 . . 33 ?
C1 C1 N1 C1 90.000(2) 18 . . 33 ?
C1 C1 N1 C1 180.000(6) 8 . . 18 ?
C1 C1 N1 C1 90.000(3) 8 . . 9 ?
C1 C1 N1 C1 -90.000(3) 33 . . 18 ?
C1 C1 N1 C1 180.0 33 . . 9 ?
C1 C1 N1 C1 0(100) 33 . . 25 ?
C1 C1 N1 N1 90.000(3) 18 . . 33 ?
C1 C1 N1 N1 180.000(5) 18 . . 6 ?
C1 C1 N1 N1 0.000(2) 18 . . 5 ?
C1 C1 N1 N1 180.0 9 . . 33 ?
C1 C1 N1 N1 180.000(8) 8 . . 5 ?
C1 C1 N1 N1 0.0 33 . . 33 ?
C1 C1 N1 N1 90.000(2) 9 . . 5 ?
C1 C1 N1 N1 180.0 33 . . 9 ?
C1 C1 N1 N1 0.0 9 . . 9 ?
C1 C1 N1 N1 90.000(2) 33 . . 6 ?
C1 C1 N1 N1 -90.000(3) 8 . . 33 ?
C1 C1 N1 N1 90.000(5) 8 . . 9 ?
C1 C1 N1 N1 -90.000(2) 33 . . 5 ?
C1 C1 N1 N1 -90.000(1) 18 . . 9 ?
C1 C1 N1 N1 0.000(2) 8 . . 6 ?
C1 C1 N1 N1 -90.000(2) 9 . . 6 ?
N1 C1 N1 C1 0.0 6 . . 8 ?
N1 C1 N1 C1 -90.000(1) 5 . . 9 ?
N1 C1 N1 C1 0(100) 6 . . 25 ?
N1 C1 N1 C1 90.000(3) 33 . . 8 ?
N1 C1 N1 C1 180.0 33 . . 9 ?
N1 C1 N1 C1 180.000(3) 5 . . 8 ?
N1 C1 N1 C1 0(100) 9 . . 25 ?
N1 C1 N1 C1 0.0 33 . . 33 ?
N1 C1 N1 C1 0.000(3) 5 . . 18 ?
N1 C1 N1 C1 180.0 9 . . 33 ?
N1 C1 N1 C1 0.0 9 . . 9 ?
N1 C1 N1 C1 90.000(3) 9 . . 18 ?
N1 C1 N1 C1 0(100) 33 . . 25 ?
N1 C1 N1 C1 0(100) 5 . . 25 ?
N1 C1 N1 C1 -90.000(3) 6 . . 33 ?
N1 C1 N1 C1 90.0 5 . . 33 ?
N1 C1 N1 C1 -90.000(3) 33 . . 18 ?
N1 C1 N1 C1 -90.000(3) 9 . . 8 ?
N1 C1 N1 C1 90.000(3) 6 . . 9 ?
N1 C1 N1 C1 180.000(6) 6 . . 18 ?
N1 C1 N1 N1 -90.000(2) 9 . . 6 ?
N1 C1 N1 N1 90.000(2) 5 . . 33 ?
N1 C1 N1 N1 180.000(4) 5 . . 6 ?
N1 C1 N1 N1 -90.000(2) 33 . . 5 ?
N1 C1 N1 N1 180.000(6) 6 . . 5 ?
N1 C1 N1 N1 90.000(5) 6 . . 9 ?
N1 C1 N1 N1 180.0 9 . . 33 ?
N1 C1 N1 N1 180.0 33 . . 9 ?
N1 C1 N1 N1 90.000(2) 33 . . 6 ?
N1 C1 N1 N1 90.000(2) 9 . . 5 ?
N1 C1 N1 N1 -90.000(0) 5 . . 9 ?
N1 C1 N1 N1 -90.000(2) 6 . . 33 ?

_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 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.539
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.79059 855 454 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.20941 840 454 nmt -0.6675 0.3345 -0.6656 0.6675 0.6659 -0.3347 0.3308
-0.6677 -0.6680

_twin_special_details            
;
Component 2 rotated by -146.5987° 
around [0.30 0.90 -0.30] (reciprocal) or [0.30 0.90 -0.30] (direct)
;
####################################################################### 
# 
# 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_shs_48_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2390782'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br1.958 I1.042 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br1.96 I1.04 N Pb'
_chemical_formula_weight         533.82
_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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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                   6.10960(10)
_cell_length_b                   6.10960(10)
_cell_length_c                   6.10960(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     228.054(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    503
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      70.7820
_cell_measurement_theta_min      7.2210
_shelx_estimated_absorpt_T_max   0.121
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    72.969
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             225
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            570
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.779
_diffrn_reflns_theta_min         7.249
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Duaflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                69
_reflns_number_total             69
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.670
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0022(7)
_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   1.227
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         69
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.216
_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)+(0.0428P)²+0.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Br1, I1}
2. Restrained distances
 C1-C1_$1
 1.45 with sigma of 0.02
 C1_$2-N1_$3
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uiso(C1) = Uiso(N1)
4. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) 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 0.500000 0.500000 0.500000 0.0349(6) Uani 1 48 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.0762(10) Uani 0.653(17) 16 d S T P A 1
I1 I 0.500000 0.000000 0.500000 0.0762(10) Uani 0.347(17) 16 d S T P A 2
C1 C 0.000000 0.000000 0.8810(17) 0.10(2) Uiso 0.3334 8 d DS . P . .
N1 N 0.143(3) 0.000000 0.857(3) 0.10(2) Uiso 0.0833 4 d S . P . .


_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 3.05480(5) 9_655 ?
Pb1 Br1 3.05480(5) . ?
Pb1 Br1 3.05480(5) 1_565 ?
Pb1 Br1 3.05480(5) 5_556 ?
Pb1 Br1 3.05480(5) 5 ?
Pb1 Br1 3.05480(5) 9 ?
Pb1 I1 3.05480(5) . ?
C1 C1 1.028(15) 5_456 ?
C1 C1 1.028(15) 9_546 ?
C1 C1 1.028(15) 7_656 ?
C1 C1 1.028(15) 33_566 ?
C1 N1 0.88(2) . ?
C1 N1 1.43(2) 29_656 ?
C1 N1 0.88(2) 10_546 ?
C1 N1 0.88(2) 2 ?
C1 N1 0.88(2) 33_566 ?
C1 N1 1.43(2) 6_456 ?
C1 N1 1.43(2) 30_656 ?
C1 N1 1.43(2) 5_456 ?
N1 N1 1.23(3) 10_546 ?
N1 N1 1.23(3) 30_656 ?
N1 N1 1.23(3) 33_566 ?
N1 N1 1.23(3) 29_656 ?
N1 N1 1.74(4) 2 ?
N1 N1 1.74(4) 26_557 ?

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_655 . ?
Br1 Pb1 Br1 90.0 . 9 ?
Br1 Pb1 Br1 90.0 9_655 1_565 ?
Br1 Pb1 Br1 90.0 5_556 9 ?
Br1 Pb1 Br1 90.0 9_655 5_556 ?
Br1 Pb1 Br1 90.0 9_655 5 ?
Br1 Pb1 Br1 180.0 5 5_556 ?
Br1 Pb1 Br1 90.0 1_565 9 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 180.0 9_655 9 ?
Br1 Pb1 Br1 90.0 . 5_556 ?
Br1 Pb1 Br1 90.0 1_565 5 ?
Br1 Pb1 Br1 90.0 1_565 5_556 ?
Br1 Pb1 Br1 180.0 . 1_565 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 180.0 . 1_565 ?
I1 Pb1 Br1 90.0 . 5_556 ?
I1 Pb1 Br1 90.0 . 5 ?
Pb1 Br1 Pb1 180.0 1_545 . ?
Pb1 I1 Pb1 180.0 1_545 . ?
C1 C1 C1 60.000(2) 7_656 33_566 ?
C1 C1 C1 90.0 33_566 9_546 ?
C1 C1 C1 60.000(2) 7_656 9_546 ?
C1 C1 C1 90.0 7_656 5_456 ?
C1 C1 C1 60.000(2) 33_566 5_456 ?
C1 C1 C1 60.000(2) 5_456 9_546 ?
C1 C1 N1 37.8(4) 33_566 5_456 ?
C1 C1 N1 94.1(6) 33_566 29_656 ?
C1 C1 N1 37.8(4) 9_546 6_456 ?
C1 C1 N1 94.1(6) 33_566 6_456 ?
C1 C1 N1 94.1(6) 5_456 29_656 ?
C1 C1 N1 37.8(4) 9_546 29_656 ?
C1 C1 N1 37.8(4) 33_566 30_656 ?
C1 C1 N1 94.1(6) 9_546 5_456 ?
C1 C1 N1 37.8(4) 7_656 29_656 ?
C1 C1 N1 37.8(4) 7_656 30_656 ?
C1 C1 N1 94.1(6) 7_656 6_456 ?
C1 C1 N1 94.1(6) 7_656 5_456 ?
C1 C1 N1 94.1(6) 5_456 30_656 ?
C1 C1 N1 37.8(4) 5_456 6_456 ?
C1 C1 N1 94.1(6) 9_546 30_656 ?
C1 C1 N1 37.8(4) 5_456 5_456 ?
N1 C1 C1 144.4(13) . 5_456 ?
N1 C1 C1 54.4(13) 33_566 33_566 ?
N1 C1 C1 54.4(13) 10_546 9_546 ?
N1 C1 C1 96.6(9) 2 33_566 ?
N1 C1 C1 96.6(9) 10_546 7_656 ?
N1 C1 C1 96.6(9) 2 9_546 ?
N1 C1 C1 144.4(13) 33_566 9_546 ?
N1 C1 C1 144.4(13) 2 7_656 ?
N1 C1 C1 96.6(9) 33_566 7_656 ?
N1 C1 C1 54.4(13) 2 5_456 ?
N1 C1 C1 54.4(13) . 7_656 ?
N1 C1 C1 96.6(9) . 33_566 ?
N1 C1 C1 96.6(9) 33_566 5_456 ?
N1 C1 C1 96.6(9) 10_546 5_456 ?
N1 C1 C1 144.4(13) 10_546 33_566 ?
N1 C1 C1 96.6(9) . 9_546 ?
N1 C1 N1 133.2(9) . 6_456 ?
N1 C1 N1 88.5(4) . 33_566 ?
N1 C1 N1 75.0(6) 30_656 29_656 ?
N1 C1 N1 88.5(4) 10_546 2 ?
N1 C1 N1 58.8(5) 10_546 29_656 ?
N1 C1 N1 118.9(14) 30_656 6_456 ?
N1 C1 N1 133.2(9) 10_546 30_656 ?
N1 C1 N1 75.0(6) 6_456 29_656 ?
N1 C1 N1 88.5(4) 2 33_566 ?
N1 C1 N1 58.8(5) . 30_656 ?
N1 C1 N1 58.8(5) 2 6_456 ?
N1 C1 N1 133.2(9) 10_546 5_456 ?
N1 C1 N1 58.8(5) . 29_656 ?
N1 C1 N1 161(3) . 2 ?
N1 C1 N1 133.2(9) 33_566 6_456 ?
N1 C1 N1 133.2(9) 2 29_656 ?
N1 C1 N1 75.0(6) 6_456 5_456 ?
N1 C1 N1 161(3) 10_546 33_566 ?
N1 C1 N1 58.8(5) 33_566 30_656 ?
N1 C1 N1 133.2(9) 2 30_656 ?
N1 C1 N1 88.5(4) . 10_546 ?
N1 C1 N1 118.9(14) 29_656 5_456 ?
N1 C1 N1 133.2(9) 33_566 29_656 ?
N1 C1 N1 58.8(5) 2 5_456 ?
N1 C1 N1 75.0(6) 30_656 5_456 ?
N1 C1 N1 133.2(9) . 5_456 ?
N1 C1 N1 58.8(5) 10_546 6_456 ?
N1 C1 N1 58.8(5) 33_566 5_456 ?
C1 N1 C1 71(3) 7_656 . ?
C1 N1 C1 19.2(10) . 5_456 ?
C1 N1 C1 45.5(13) 7_656 33_566 ?
C1 N1 C1 52.0(16) 7_656 5_456 ?
C1 N1 C1 34.3(7) 9_546 5_456 ?
C1 N1 C1 52.0(16) . 3_557 ?
C1 N1 C1 34.3(7) 33_566 3_557 ?
C1 N1 C1 45.5(13) . 33_566 ?
C1 N1 C1 61.1(14) 9_546 33_566 ?
C1 N1 C1 45.5(13) . 9_546 ?
C1 N1 C1 34.3(7) 33_566 5_456 ?
C1 N1 C1 19.2(10) 7_656 3_557 ?
C1 N1 C1 45.5(13) 7_656 9_546 ?
C1 N1 C1 34.3(7) 9_546 3_557 ?
C1 N1 C1 32.8(6) 3_557 5_456 ?
C1 N1 N1 83.4(9) 7_656 10_546 ?
C1 N1 N1 52.5(3) 33_566 2 ?
C1 N1 N1 80.6(13) 7_656 2 ?
C1 N1 N1 45.8(2) . 33_566 ?
C1 N1 N1 83.4(9) . 29_656 ?
C1 N1 N1 52.5(3) 9_546 2 ?
C1 N1 N1 9.4(13) . 2 ?
C1 N1 N1 52.5(3) 33_566 26_557 ?
C1 N1 N1 83.4(9) . 30_656 ?
C1 N1 N1 83.4(9) 7_656 33_566 ?
C1 N1 N1 45.8(2) . 10_546 ?
C1 N1 N1 45.8(2) 7_656 29_656 ?
C1 N1 N1 9.4(13) 7_656 26_557 ?
C1 N1 N1 52.5(3) 9_546 26_557 ?
C1 N1 N1 80.6(13) . 26_557 ?
C1 N1 N1 45.8(2) 7_656 30_656 ?
N1 N1 C1 85.9(6) 30_656 9_546 ?
N1 N1 C1 51.63(13) 10_546 5_456 ?
N1 N1 C1 70.2(2) 29_656 5_456 ?
N1 N1 C1 70.2(2) 33_566 3_557 ?
N1 N1 C1 51.63(14) 30_656 3_557 ?
N1 N1 C1 28.6(3) 2 5_456 ?
N1 N1 C1 70.2(2) 10_546 3_557 ?
N1 N1 C1 37.8(4) 29_656 9_546 ?
N1 N1 C1 37.8(4) 33_566 33_566 ?
N1 N1 C1 85.9(6) 33_566 9_546 ?
N1 N1 C1 37.8(4) 30_656 33_566 ?
N1 N1 C1 85.9(6) 29_656 33_566 ?
N1 N1 C1 51.63(13) 29_656 3_557 ?
N1 N1 C1 61.4(3) 26_557 5_456 ?
N1 N1 C1 28.6(3) 26_557 3_557 ?
N1 N1 C1 85.9(6) 10_546 33_566 ?
N1 N1 C1 37.8(4) 10_546 9_546 ?
N1 N1 C1 61.4(3) 2 3_557 ?
N1 N1 C1 70.2(2) 30_656 5_456 ?
N1 N1 C1 51.63(14) 33_566 5_456 ?
N1 N1 N1 90.0 10_546 33_566 ?
N1 N1 N1 90.001(3) 30_656 29_656 ?
N1 N1 N1 45.001(5) 33_566 2 ?
N1 N1 N1 60.001(1) 10_546 29_656 ?
N1 N1 N1 45.001(4) 10_546 2 ?
N1 N1 N1 90.002(1) 33_566 26_557 ?
N1 N1 N1 45.001(1) 29_656 26_557 ?
N1 N1 N1 90.002(1) 29_656 2 ?
N1 N1 N1 90.002(7) 10_546 26_557 ?
N1 N1 N1 120.003(7) 10_546 30_656 ?
N1 N1 N1 120.003(7) 33_566 29_656 ?
N1 N1 N1 45.001(4) 30_656 26_557 ?
N1 N1 N1 90.002(4) 2 26_557 ?
N1 N1 N1 60.001(2) 30_656 33_566 ?
N1 N1 N1 90.002(3) 30_656 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
C1 C1 N1 C1 45.39(11) 33_566 . . 7_656 ?
C1 C1 N1 C1 45.39(11) 33_566 . . 3_557 ?
C1 C1 N1 C1 -45.39(11) 5_456 . . 33_566 ?
C1 C1 N1 C1 0.000(1) 7_656 . . 3_557 ?
C1 C1 N1 C1 0.000(2) 5_456 . . 3_557 ?
C1 C1 N1 C1 0.000(6) 7_656 . . 5_456 ?
C1 C1 N1 C1 -90.8(2) 9_546 . . 33_566 ?
C1 C1 N1 C1 90.8(2) 33_566 . . 9_546 ?
C1 C1 N1 C1 45.39(11) 5_456 . . 9_546 ?
C1 C1 N1 C1 -45.39(11) 9_546 . . 7_656 ?
C1 C1 N1 C1 -45.39(11) 9_546 . . 3_557 ?
C1 C1 N1 C1 -45.39(11) 7_656 . . 33_566 ?
C1 C1 N1 C1 45.39(11) 33_566 . . 5_456 ?
C1 C1 N1 C1 0.000(1) 5_456 . . 7_656 ?
C1 C1 N1 C1 -45.39(11) 9_546 . . 5_456 ?
C1 C1 N1 C1 45.39(11) 7_656 . . 9_546 ?
C1 C1 N1 N1 0.000(6) 7_656 . . 26_557 ?
C1 C1 N1 N1 144.7(14) 33_566 . . 10_546 ?
C1 C1 N1 N1 180.00(7) 5_456 . . 2 ?
C1 C1 N1 N1 45.39(10) 33_566 . . 26_557 ?
C1 C1 N1 N1 45.39(11) 5_456 . . 29_656 ?
C1 C1 N1 N1 -99.3(12) 5_456 . . 33_566 ?
C1 C1 N1 N1 99.3(13) 5_456 . . 10_546 ?
C1 C1 N1 N1 -0.001(0) 33_566 . . 30_656 ?
C1 C1 N1 N1 -53.9(11) 33_566 . . 33_566 ?
C1 C1 N1 N1 -45.39(11) 5_456 . . 30_656 ?
C1 C1 N1 N1 53.9(11) 9_546 . . 10_546 ?
C1 C1 N1 N1 180.00(2) 7_656 . . 2 ?
C1 C1 N1 N1 -144.7(14) 9_546 . . 33_566 ?
C1 C1 N1 N1 -90.8(2) 9_546 . . 30_656 ?
C1 C1 N1 N1 99.3(13) 7_656 . . 10_546 ?
C1 C1 N1 N1 0.001(2) 9_546 . . 29_656 ?
C1 C1 N1 N1 45.39(11) 7_656 . . 29_656 ?
C1 C1 N1 N1 -45.39(11) 7_656 . . 30_656 ?
C1 C1 N1 N1 -99.3(12) 7_656 . . 33_566 ?
C1 C1 N1 N1 -45.39(11) 9_546 . . 26_557 ?
C1 C1 N1 N1 90.8(2) 33_566 . . 29_656 ?
C1 C1 N1 N1 -134.61(9) 33_566 . . 2 ?
C1 C1 N1 N1 134.61(13) 9_546 . . 2 ?
C1 C1 N1 N1 0.000(6) 5_456 . . 26_557 ?
N1 C1 N1 C1 -144.7(14) 10_546 . . 33_566 ?
N1 C1 N1 C1 11.2(18) 5_456 . . 33_566 ?
N1 C1 N1 C1 0.001(1) 30_656 . . 33_566 ?
N1 C1 N1 C1 180.000(4) 2 . . 7_656 ?
N1 C1 N1 C1 -45.39(11) 29_656 . . 7_656 ?
N1 C1 N1 C1 144.7(14) 33_566 . . 9_546 ?
N1 C1 N1 C1 -99.3(12) 10_546 . . 7_656 ?
N1 C1 N1 C1 -90.8(2) 29_656 . . 33_566 ?
N1 C1 N1 C1 56.6(19) 5_456 . . 5_456 ?
N1 C1 N1 C1 -53.9(11) 10_546 . . 9_546 ?
N1 C1 N1 C1 -11.2(18) 6_456 . . 9_546 ?
N1 C1 N1 C1 45.39(11) 30_656 . . 3_557 ?
N1 C1 N1 C1 56.6(19) 5_456 . . 7_656 ?
N1 C1 N1 C1 45.39(11) 30_656 . . 5_456 ?
N1 C1 N1 C1 -99.3(12) 10_546 . . 3_557 ?
N1 C1 N1 C1 -56.6(19) 6_456 . . 7_656 ?
N1 C1 N1 C1 -0.001(1) 29_656 . . 9_546 ?
N1 C1 N1 C1 90.8(2) 30_656 . . 9_546 ?
N1 C1 N1 C1 -56.6(19) 6_456 . . 3_557 ?
N1 C1 N1 C1 180.000(5) 2 . . 3_557 ?
N1 C1 N1 C1 56.6(19) 5_456 . . 3_557 ?
N1 C1 N1 C1 53.9(11) 33_566 . . 33_566 ?
N1 C1 N1 C1 180.000(10) 2 . . 5_456 ?
N1 C1 N1 C1 -134.61(11) 2 . . 9_546 ?
N1 C1 N1 C1 -45.39(11) 29_656 . . 5_456 ?
N1 C1 N1 C1 -45.39(11) 29_656 . . 3_557 ?
N1 C1 N1 C1 134.61(11) 2 . . 33_566 ?
N1 C1 N1 C1 -99.3(12) 10_546 . . 5_456 ?
N1 C1 N1 C1 -102(2) 6_456 . . 33_566 ?
N1 C1 N1 C1 99.3(12) 33_566 . . 7_656 ?
N1 C1 N1 C1 45.39(11) 30_656 . . 7_656 ?
N1 C1 N1 C1 99.3(12) 33_566 . . 3_557 ?
N1 C1 N1 C1 -56.6(19) 6_456 . . 5_456 ?
N1 C1 N1 C1 99.3(12) 33_566 . . 5_456 ?
N1 C1 N1 C1 102(2) 5_456 . . 9_546 ?
N1 C1 N1 N1 144.7(14) 30_656 . . 10_546 ?
N1 C1 N1 N1 -102(2) 6_456 . . 30_656 ?
N1 C1 N1 N1 80.7(13) 10_546 . . 2 ?
N1 C1 N1 N1 144.7(14) 33_566 . . 29_656 ?
N1 C1 N1 N1 11.2(18) 5_456 . . 30_656 ?
N1 C1 N1 N1 102(2) 5_456 . . 29_656 ?
N1 C1 N1 N1 53.9(11) 33_566 . . 30_656 ?
N1 C1 N1 N1 180.000(8) 2 . . 26_557 ?
N1 C1 N1 N1 42.7(7) 6_456 . . 10_546 ?
N1 C1 N1 N1 134.61(11) 2 . . 30_656 ?
N1 C1 N1 N1 123(2) 6_456 . . 2 ?
N1 C1 N1 N1 45.39(11) 30_656 . . 26_557 ?
N1 C1 N1 N1 -80.7(12) 33_566 . . 2 ?
N1 C1 N1 N1 80.7(13) 2 . . 33_566 ?
N1 C1 N1 N1 134.61(13) 29_656 . . 2 ?
N1 C1 N1 N1 -123.4(19) 5_456 . . 2 ?
N1 C1 N1 N1 156(3) 5_456 . . 10_546 ?
N1 C1 N1 N1 -144.7(14) 29_656 . . 33_566 ?
N1 C1 N1 N1 -144.7(14) 10_546 . . 30_656 ?
N1 C1 N1 N1 -42.7(7) 5_456 . . 33_566 ?
N1 C1 N1 N1 -53.9(11) 10_546 . . 29_656 ?
N1 C1 N1 N1 -99.3(13) 10_546 . . 26_557 ?
N1 C1 N1 N1 90.8(2) 30_656 . . 29_656 ?
N1 C1 N1 N1 -11.2(18) 6_456 . . 29_656 ?
N1 C1 N1 N1 -56.6(19) 6_456 . . 26_557 ?
N1 C1 N1 N1 53.9(11) 29_656 . . 10_546 ?
N1 C1 N1 N1 161(2) 10_546 . . 33_566 ?
N1 C1 N1 N1 -45.39(11) 29_656 . . 26_557 ?
N1 C1 N1 N1 56.6(19) 5_456 . . 26_557 ?
N1 C1 N1 N1 -53.9(11) 30_656 . . 33_566 ?
N1 C1 N1 N1 -134.61(9) 30_656 . . 2 ?
N1 C1 N1 N1 -134.61(11) 2 . . 29_656 ?
N1 C1 N1 N1 99.3(12) 33_566 . . 26_557 ?
N1 C1 N1 N1 -156(3) 6_456 . . 33_566 ?
N1 C1 N1 N1 -90.8(2) 29_656 . . 30_656 ?
N1 C1 N1 N1 -80.7(13) 2 . . 10_546 ?
N1 C1 N1 N1 -161(2) 33_566 . . 10_546 ?

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

data_shs_16_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2390783'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2.08 I0.92 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br2.08 I0.92 N Pb'
_chemical_formula_weight         528.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6PbBr2I1
_chemical_oxdiff_usercomment     HD27
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'
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                   6.0775(3)
_cell_length_b                   6.0775(3)
_cell_length_c                   6.0775(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     224.48(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    326
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.7780
_cell_measurement_theta_min      4.7340
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    31.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             223
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.289
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  40.00   0.50    5.00    --    5.21  14.00 -98.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031103000
_diffrn_orient_matrix_UB_12      0.0217083000
_diffrn_orient_matrix_UB_13      -0.1146362000
_diffrn_orient_matrix_UB_21      -0.1167138000
_diffrn_orient_matrix_UB_22      -0.0017602000
_diffrn_orient_matrix_UB_23      -0.0034124000
_diffrn_orient_matrix_UB_31      -0.0022804000
_diffrn_orient_matrix_UB_32      0.1145846000
_diffrn_orient_matrix_UB_33      0.0216464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                83
_reflns_number_total             83
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         0.732
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.014(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   1.116
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         83
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.107
_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)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Br1, I1}
2. Restrained distances
 C1_$1-N1_$2
 1.45 with sigma of 0.02
 N1_$2-C1_$3
 1.45 with sigma of 0.02
 C1_$1-C1_$3
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uanis(N1) = Uanis(C1)
4. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: N1(0.020825) C1(0.041675)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0316(3) Uani 1 48 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.0731(6) Uani 0.693(12) 16 d S T P A 1
I1 I 0.500000 0.000000 0.500000 0.0731(6) Uani 0.307(12) 16 d S T P A 2
N1 N 0.000000 0.000000 0.203(3) 0.064(12) Uani 0.1666 8 d S T P . .
C1 C 0.000000 -0.0853(12) 0.0853(12) 0.064(12) Uani 0.1667 4 d S T P . .


_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 3.03875(15) 9_655 ?
Pb1 Br1 3.03875(15) 9 ?
Pb1 Br1 3.03875(15) 5_556 ?
Pb1 Br1 3.03875(15) . ?
Pb1 Br1 3.03875(15) 1_565 ?
Pb1 Br1 3.03875(15) 5 ?
Pb1 I1 3.03875(15) . ?
N1 N1 1.74(3) 9 ?
N1 N1 1.74(3) 11 ?
N1 N1 1.74(3) 29 ?
N1 N1 1.74(3) 5 ?
N1 C1 1.433(15) 34 ?
N1 C1 0.882(15) 6 ?
N1 C1 0.882(15) 8 ?
N1 C1 1.433(15) 33 ?
N1 C1 0.882(15) . ?
N1 C1 1.433(15) 9 ?
N1 C1 0.882(15) 2 ?
N1 C1 1.433(15) 10 ?
C1 C1 0.733(10) 34 ?
C1 C1 1.269(18) 30 ?
C1 C1 1.269(18) 5 ?
C1 C1 0.733(10) 33 ?
C1 C1 0.733(10) 6 ?
C1 C1 1.269(18) 9 ?
C1 C1 1.036(15) 26 ?
C1 C1 1.036(15) 2 ?
C1 C1 1.269(18) 10 ?
C1 C1 0.733(10) 8 ?

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_655 . ?
Br1 Pb1 Br1 90.0 1_565 5 ?
Br1 Pb1 Br1 90.0 1_565 5_556 ?
Br1 Pb1 Br1 90.0 1_565 9 ?
Br1 Pb1 Br1 90.0 9_655 5_556 ?
Br1 Pb1 Br1 90.0 9_655 1_565 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 90.0 . 9 ?
Br1 Pb1 Br1 180.0 . 1_565 ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 90.0 . 5_556 ?
Br1 Pb1 Br1 90.0 9_655 5 ?
Br1 Pb1 Br1 180.0 5 5_556 ?
Br1 Pb1 Br1 180.0 9_655 9 ?
Br1 Pb1 Br1 90.0 5_556 9 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 90.0 . 5 ?
I1 Pb1 Br1 180.0 . 1_565 ?
I1 Pb1 Br1 90.0 . 5_556 ?
Pb1 Br1 Pb1 180.0 1_545 . ?
Pb1 I1 Pb1 180.0 1_545 . ?
N1 N1 N1 60.0 5 11 ?
N1 N1 N1 60.0 29 9 ?
N1 N1 N1 90.000(1) 29 5 ?
N1 N1 N1 60.000(1) 29 11 ?
N1 N1 N1 60.000(1) 5 9 ?
N1 N1 N1 90.000(1) 9 11 ?
C1 N1 N1 30.31(8) 9 29 ?
C1 N1 N1 55.1(5) 8 11 ?
C1 N1 N1 9.0(11) 8 29 ?
C1 N1 N1 81.0(11) 6 29 ?
C1 N1 N1 55.1(5) . 5 ?
C1 N1 N1 69.4(5) 34 9 ?
C1 N1 N1 81.0(11) 2 11 ?
C1 N1 N1 55.1(5) 2 29 ?
C1 N1 N1 55.1(5) 6 11 ?
C1 N1 N1 69.4(5) 34 5 ?
C1 N1 N1 55.1(5) 6 9 ?
C1 N1 N1 9.0(11) 2 9 ?
C1 N1 N1 9.0(11) 6 5 ?
C1 N1 N1 9.0(11) . 11 ?
C1 N1 N1 30.31(8) 33 11 ?
C1 N1 N1 30.31(8) 10 5 ?
C1 N1 N1 69.4(5) 10 11 ?
C1 N1 N1 55.1(5) 8 9 ?
C1 N1 N1 30.31(8) 33 5 ?
C1 N1 N1 81.0(11) . 9 ?
C1 N1 N1 69.4(5) 33 29 ?
C1 N1 N1 30.31(8) 34 11 ?
C1 N1 N1 69.4(5) 33 9 ?
C1 N1 N1 69.4(5) 9 11 ?
C1 N1 N1 30.31(8) 10 9 ?
C1 N1 N1 69.4(5) 9 5 ?
C1 N1 N1 30.31(8) 34 29 ?
C1 N1 N1 55.1(6) . 29 ?
C1 N1 N1 69.4(5) 10 29 ?
C1 N1 N1 81.0(11) 8 5 ?
C1 N1 N1 55.1(5) 2 5 ?
C1 N1 N1 30.31(8) 9 9 ?
C1 N1 C1 61.1(15) 2 34 ?
C1 N1 C1 24.8(6) 8 34 ?
C1 N1 C1 42.4(8) 9 10 ?
C1 N1 C1 72(2) . 2 ?
C1 N1 C1 24.8(6) . 33 ?
C1 N1 C1 61.1(15) 6 9 ?
C1 N1 C1 61.5(12) 34 10 ?
C1 N1 C1 49.1(14) . 6 ?
C1 N1 C1 49.1(14) 8 2 ?
C1 N1 C1 42.4(8) 34 33 ?
C1 N1 C1 61.1(15) 8 10 ?
C1 N1 C1 61.1(15) 6 34 ?
C1 N1 C1 61.1(15) 2 33 ?
C1 N1 C1 61.1(15) 8 33 ?
C1 N1 C1 42.4(8) 33 10 ?
C1 N1 C1 49.1(14) 8 . ?
C1 N1 C1 61.1(15) . 10 ?
C1 N1 C1 42.4(8) 34 9 ?
C1 N1 C1 24.8(6) 8 9 ?
C1 N1 C1 61.5(12) 33 9 ?
C1 N1 C1 24.8(6) 6 10 ?
C1 N1 C1 49.1(14) 6 2 ?
C1 N1 C1 24.8(6) 2 10 ?
C1 N1 C1 24.8(6) . 34 ?
C1 N1 C1 61.1(15) . 9 ?
C1 N1 C1 24.8(6) 2 9 ?
C1 N1 C1 24.8(6) 6 33 ?
C1 N1 C1 72(2) 8 6 ?
N1 C1 N1 162(2) 11 . ?
N1 C1 C1 81.4(10) 11 5 ?
N1 C1 C1 81.4(10) . 9 ?
N1 C1 C1 81.4(10) 11 30 ?
N1 C1 C1 54.0(11) . 2 ?
N1 C1 C1 114.9(10) 11 9 ?
N1 C1 C1 114.9(10) . 30 ?
N1 C1 C1 144.0(11) 11 2 ?
N1 C1 C1 114.9(10) . 5 ?
N1 C1 C1 81.4(10) . 10 ?
N1 C1 C1 144.0(11) . 26 ?
N1 C1 C1 54.0(11) 11 26 ?
N1 C1 C1 114.9(10) 11 10 ?
C1 C1 N1 65.4(7) 8 . ?
C1 C1 N1 65.4(7) 34 11 ?
C1 C1 N1 124.9(5) 6 11 ?
C1 C1 N1 65.4(7) 33 11 ?
C1 C1 N1 124.9(5) 8 11 ?
C1 C1 N1 124.9(5) 34 . ?
C1 C1 N1 65.4(7) 6 . ?
C1 C1 N1 124.9(6) 33 . ?
C1 C1 C1 60.0 30 10 ?
C1 C1 C1 30.0 33 5 ?
C1 C1 C1 90.0 6 26 ?
C1 C1 C1 89.999(1) 6 30 ?
C1 C1 C1 54.7 33 10 ?
C1 C1 C1 60.000(1) 9 5 ?
C1 C1 C1 45.000(1) 8 2 ?
C1 C1 C1 73.2 6 9 ?
C1 C1 C1 33.6 10 5 ?
C1 C1 C1 45.000(1) 34 26 ?
C1 C1 C1 48.2 10 9 ?
C1 C1 C1 30.0 8 9 ?
C1 C1 C1 65.9 26 9 ?
C1 C1 C1 30.0 34 30 ?
C1 C1 C1 35.3 26 30 ?
C1 C1 C1 45.000(1) 33 26 ?
C1 C1 C1 90.0 8 26 ?
C1 C1 C1 73.2 33 30 ?
C1 C1 C1 65.9 2 30 ?
C1 C1 C1 35.3 2 9 ?
C1 C1 C1 90.0 26 2 ?
C1 C1 C1 89.999(1) 34 2 ?
C1 C1 C1 54.736(1) 8 30 ?
C1 C1 C1 73.2 8 10 ?
C1 C1 C1 89.999(1) 34 33 ?
C1 C1 C1 30.0 6 10 ?
C1 C1 C1 54.7 6 5 ?
C1 C1 C1 33.6 30 9 ?
C1 C1 C1 73.2 34 5 ?
C1 C1 C1 65.9 26 10 ?
C1 C1 C1 35.3 2 10 ?
C1 C1 C1 54.7 34 9 ?
C1 C1 C1 90.0 33 9 ?
C1 C1 C1 48.189(1) 30 5 ?
C1 C1 C1 90.0 8 5 ?
C1 C1 C1 45.0 6 2 ?
C1 C1 C1 90.000(1) 6 8 ?
C1 C1 C1 119.998(1) 34 6 ?
C1 C1 C1 65.9 2 5 ?
C1 C1 C1 35.3 26 5 ?
C1 C1 C1 59.999(2) 6 33 ?
C1 C1 C1 60.000(1) 34 8 ?
C1 C1 C1 89.999(1) 34 10 ?
C1 C1 C1 89.999(1) 33 2 ?
C1 C1 C1 119.999(1) 33 8 ?

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
N1 N1 C1 N1 180.000(2) 9 . . 11 ?
N1 N1 C1 N1 120.4(7) 5 . . 11 ?
N1 N1 C1 N1 -120.4(7) 29 . . 11 ?
N1 N1 C1 C1 -119.1(13) 5 . . 34 ?
N1 N1 C1 C1 0.000(1) 9 . . 26 ?
N1 N1 C1 C1 155.61(7) 11 . . 9 ?
N1 N1 C1 C1 0.001(1) 29 . . 34 ?
N1 N1 C1 C1 51.0(4) 9 . . 6 ?
N1 N1 C1 C1 -59.6(7) 9 . . 34 ?
N1 N1 C1 C1 -59.6(7) 5 . . 26 ?
N1 N1 C1 C1 119.1(13) 29 . . 33 ?
N1 N1 C1 C1 153.3(2) 11 . . 30 ?
N1 N1 C1 C1 -86.3(9) 5 . . 30 ?
N1 N1 C1 C1 -129.0(4) 11 . . 6 ?
N1 N1 C1 C1 8.5(10) 29 . . 8 ?
N1 N1 C1 C1 -110.6(3) 5 . . 8 ?
N1 N1 C1 C1 -83.9(6) 5 . . 9 ?
N1 N1 C1 C1 -35.2(7) 5 . . 10 ?
N1 N1 C1 C1 -153.3(2) 11 . . 5 ?
N1 N1 C1 C1 59.6(7) 9 . . 33 ?
N1 N1 C1 C1 -8.5(10) 5 . . 6 ?
N1 N1 C1 C1 180.000(2) 11 . . 26 ?
N1 N1 C1 C1 110.6(3) 29 . . 6 ?
N1 N1 C1 C1 -155.61(7) 11 . . 10 ?
N1 N1 C1 C1 24.39(7) 9 . . 10 ?
N1 N1 C1 C1 -51.0(4) 9 . . 8 ?
N1 N1 C1 C1 35.2(7) 29 . . 9 ?
N1 N1 C1 C1 129.0(4) 11 . . 8 ?
N1 N1 C1 C1 -24.39(7) 9 . . 9 ?
N1 N1 C1 C1 120.4(7) 11 . . 34 ?
N1 N1 C1 C1 86.3(9) 29 . . 5 ?
N1 N1 C1 C1 -59.6(7) 5 . . 2 ?
N1 N1 C1 C1 26.7(2) 9 . . 5 ?
N1 N1 C1 C1 -0.001(1) 5 . . 33 ?
N1 N1 C1 C1 59.6(7) 29 . . 2 ?
N1 N1 C1 C1 -32.8(4) 5 . . 5 ?
N1 N1 C1 C1 0.000(1) 9 . . 2 ?
N1 N1 C1 C1 180.000(2) 11 . . 2 ?
N1 N1 C1 C1 32.8(4) 29 . . 30 ?
N1 N1 C1 C1 59.6(7) 29 . . 26 ?
N1 N1 C1 C1 -26.7(2) 9 . . 30 ?
N1 N1 C1 C1 -120.4(7) 11 . . 33 ?
N1 N1 C1 C1 83.9(6) 29 . . 10 ?
C1 N1 C1 N1 -120.4(7) 34 . . 11 ?
C1 N1 C1 N1 180.000(2) 2 . . 11 ?
C1 N1 C1 N1 155.61(6) 10 . . 11 ?
C1 N1 C1 N1 120.4(7) 33 . . 11 ?
C1 N1 C1 N1 129.0(4) 6 . . 11 ?
C1 N1 C1 N1 -155.61(7) 9 . . 11 ?
C1 N1 C1 N1 -129.0(4) 8 . . 11 ?
C1 N1 C1 C1 77.77(16) 8 . . 5 ?
C1 N1 C1 C1 -35.2(7) 33 . . 10 ?
C1 N1 C1 C1 -51.13(16) 10 . . 30 ?
C1 N1 C1 C1 24.39(7) 2 . . 10 ?
C1 N1 C1 C1 -24.39(7) 2 . . 9 ?
C1 N1 C1 C1 26.6(3) 10 . . 6 ?
C1 N1 C1 C1 75.4(5) 8 . . 10 ?
C1 N1 C1 C1 26.7(2) 2 . . 5 ?
C1 N1 C1 C1 -75.4(5) 10 . . 8 ?
C1 N1 C1 C1 26.6(3) 8 . . 9 ?
C1 N1 C1 C1 -8.5(10) 33 . . 6 ?
C1 N1 C1 C1 -32.8(4) 33 . . 5 ?
C1 N1 C1 C1 -8.5(10) 8 . . 34 ?
C1 N1 C1 C1 59.6(7) 34 . . 26 ?
C1 N1 C1 C1 32.8(4) 34 . . 30 ?
C1 N1 C1 C1 -77.77(16) 6 . . 30 ?
C1 N1 C1 C1 -59.6(7) 33 . . 2 ?
C1 N1 C1 C1 24.39(7) 9 . . 2 ?
C1 N1 C1 C1 -86.3(9) 33 . . 30 ?
C1 N1 C1 C1 -24.39(7) 10 . . 2 ?
C1 N1 C1 C1 -59.6(7) 2 . . 34 ?
C1 N1 C1 C1 -119.1(13) 33 . . 34 ?
C1 N1 C1 C1 -2.4(3) 9 . . 30 ?
C1 N1 C1 C1 -26.7(2) 2 . . 30 ?
C1 N1 C1 C1 83.9(6) 34 . . 10 ?
C1 N1 C1 C1 -24.39(7) 10 . . 26 ?
C1 N1 C1 C1 0.000(1) 2 . . 26 ?
C1 N1 C1 C1 -51.0(4) 2 . . 8 ?
C1 N1 C1 C1 -26.6(3) 9 . . 8 ?
C1 N1 C1 C1 -24.3(6) 6 . . 5 ?
C1 N1 C1 C1 2.4(3) 10 . . 5 ?
C1 N1 C1 C1 -83.9(6) 10 . . 34 ?
C1 N1 C1 C1 -75.4(5) 6 . . 9 ?
C1 N1 C1 C1 75.4(5) 9 . . 6 ?
C1 N1 C1 C1 -110.6(3) 33 . . 8 ?
C1 N1 C1 C1 -110.6(3) 6 . . 34 ?
C1 N1 C1 C1 -48.77(14) 10 . . 9 ?
C1 N1 C1 C1 -35.2(7) 9 . . 34 ?
C1 N1 C1 C1 83.9(6) 9 . . 33 ?
C1 N1 C1 C1 -102.1(8) 6 . . 8 ?
C1 N1 C1 C1 51.0(4) 8 . . 26 ?
C1 N1 C1 C1 51.13(16) 9 . . 5 ?
C1 N1 C1 C1 -83.9(6) 33 . . 9 ?
C1 N1 C1 C1 8.5(10) 6 . . 33 ?
C1 N1 C1 C1 86.3(9) 34 . . 5 ?
C1 N1 C1 C1 8.5(10) 34 . . 8 ?
C1 N1 C1 C1 24.39(7) 9 . . 26 ?
C1 N1 C1 C1 35.2(7) 34 . . 9 ?
C1 N1 C1 C1 119.1(13) 34 . . 33 ?
C1 N1 C1 C1 51.0(4) 2 . . 6 ?
C1 N1 C1 C1 48.77(13) 9 . . 10 ?
C1 N1 C1 C1 24.3(6) 8 . . 30 ?
C1 N1 C1 C1 -59.6(7) 33 . . 26 ?
C1 N1 C1 C1 59.6(7) 34 . . 2 ?
C1 N1 C1 C1 59.6(7) 2 . . 33 ?
C1 N1 C1 C1 -51.0(4) 6 . . 26 ?
C1 N1 C1 C1 110.6(3) 34 . . 6 ?
C1 N1 C1 C1 -51.0(4) 6 . . 2 ?
C1 N1 C1 C1 110.6(3) 8 . . 33 ?
C1 N1 C1 C1 35.2(7) 10 . . 33 ?
C1 N1 C1 C1 -26.6(3) 6 . . 10 ?
C1 N1 C1 C1 102.1(8) 8 . . 6 ?
C1 N1 C1 C1 51.0(4) 8 . . 2 ?

_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 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.830
